Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6772. 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 05-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ pdt_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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; ------------------- ex3 DA endo pdt pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.41931 -0.75844 -0.47234 C -2.14624 -1.31705 -0.35073 C -1.02665 -0.49236 -0.14623 C -1.20075 0.90409 -0.08626 C -2.48165 1.45717 -0.21213 C -3.59 0.62862 -0.39671 H 0.3684 -2.13451 -0.32601 H -4.28299 -1.40435 -0.62519 H -2.02282 -2.39695 -0.40658 C 0.31628 -1.09358 0.04376 C 0.00522 1.78747 0.06248 H -2.61404 2.53769 -0.16794 H -4.58476 1.06103 -0.48717 H 0.43214 1.7555 1.08332 O 0.99692 1.38403 -0.88965 O 0.18972 0.45315 -1.86859 S 1.66601 -0.15235 -0.78284 H -0.18728 2.84355 -0.2152 H 0.5484 -1.16672 1.12975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,17) 1.8415 estimate D2E/DX2 ! ! R15 R(10,19) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4328 estimate D2E/DX2 ! ! R18 R(11,18) 1.1088 estimate D2E/DX2 ! ! R19 R(15,17) 1.6791 estimate D2E/DX2 ! ! R20 R(16,17) 1.93 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2153 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8806 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9041 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2973 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.745 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9557 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3049 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1265 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5442 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0407 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2074 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7134 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2308 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9354 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8337 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9007 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0461 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0523 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4138 estimate D2E/DX2 ! ! A20 A(3,10,17) 113.507 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.9006 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.246 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7485 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.5866 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5768 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.9212 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.3224 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7403 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9896 estimate D2E/DX2 ! ! A30 A(15,11,18) 102.8227 estimate D2E/DX2 ! ! A31 A(11,15,17) 119.4181 estimate D2E/DX2 ! ! A32 A(10,17,15) 101.7803 estimate D2E/DX2 ! ! A33 A(10,17,16) 81.5018 estimate D2E/DX2 ! ! A34 A(15,17,16) 51.1243 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2505 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.746 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6621 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1666 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6288 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7083 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4586 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2042 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9814 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2342 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5242 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2603 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8419 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9202 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.366 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8719 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2711 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 141.2174 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -96.9719 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.5357 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -40.5895 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 81.2213 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0278 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.85 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7557 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.1221 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.8355 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 48.1166 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 161.8997 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 108.4179 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -129.63 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -15.8469 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7666 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5706 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1113 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5515 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 23.8469 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -23.355 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 148.6249 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 101.4229 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -98.6929 estimate D2E/DX2 ! ! D42 D(19,10,17,16) -145.8949 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -63.2303 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 60.4254 estimate D2E/DX2 ! ! D45 D(18,11,15,17) 176.2891 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 26.6696 estimate D2E/DX2 ! ! D47 D(11,15,17,16) 95.444 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419311 -0.758443 -0.472338 2 6 0 -2.146242 -1.317047 -0.350732 3 6 0 -1.026648 -0.492359 -0.146226 4 6 0 -1.200748 0.904087 -0.086258 5 6 0 -2.481649 1.457168 -0.212131 6 6 0 -3.590005 0.628621 -0.396708 7 1 0 0.368402 -2.134506 -0.326007 8 1 0 -4.282994 -1.404345 -0.625189 9 1 0 -2.022822 -2.396952 -0.406578 10 6 0 0.316278 -1.093576 0.043759 11 6 0 0.005218 1.787468 0.062480 12 1 0 -2.614041 2.537690 -0.167938 13 1 0 -4.584763 1.061031 -0.487169 14 1 0 0.432143 1.755505 1.083322 15 8 0 0.996924 1.384026 -0.889649 16 8 0 0.189722 0.453151 -1.868588 17 16 0 1.666012 -0.152346 -0.782843 18 1 0 -0.187277 2.843546 -0.215198 19 1 0 0.548401 -1.166721 1.129751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.429400 1.405498 0.000000 4 C 2.799122 2.428444 1.408534 0.000000 5 C 2.419886 2.797852 2.433522 1.400875 0.000000 6 C 1.399572 2.423260 2.808939 2.425038 1.396070 7 H 4.032584 2.644293 2.162205 3.428230 4.586489 8 H 1.089266 2.156074 3.415394 3.888386 3.406423 9 H 2.153884 1.088369 2.165091 3.416909 3.886203 10 C 3.785934 2.503910 1.483579 2.511758 3.794756 11 C 4.300592 3.799676 2.511158 1.502278 2.523691 12 H 3.406701 3.887319 3.420743 2.161649 1.089499 13 H 2.160783 3.408849 3.897364 3.411293 2.157698 14 H 4.855277 4.259713 2.948347 2.181551 3.202716 15 O 4.926201 4.179201 2.858031 2.388627 3.544693 16 O 4.054946 3.300638 2.310860 2.305091 3.299715 17 S 5.130719 4.009555 2.787707 3.133623 4.485459 18 H 4.846286 4.600701 3.440576 2.192088 2.680708 19 H 4.298386 3.078235 2.136273 2.970934 4.226895 6 7 8 9 10 6 C 0.000000 7 H 4.827925 0.000000 8 H 2.159951 4.717852 0.000000 9 H 3.407382 2.406932 2.478192 0.000000 10 C 4.291739 1.105884 4.658044 2.715323 0.000000 11 C 3.805182 3.957866 5.389742 4.673578 2.897848 12 H 2.156243 5.545211 4.305127 4.975659 4.670940 13 H 1.088442 5.896717 2.487608 4.304380 5.380002 14 H 4.431482 4.137929 5.927578 5.048718 3.035025 15 O 4.674778 3.618397 5.976829 4.862923 2.733686 16 O 4.059994 3.017855 5.000151 3.893059 2.462813 17 S 5.327732 2.412768 6.081367 4.334435 1.841458 18 H 4.064160 5.010196 5.915029 5.555958 3.977632 19 H 4.762324 1.757339 5.145742 3.238049 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.734309 0.000000 13 H 4.679503 2.483178 0.000000 14 H 1.106980 3.384775 5.302649 0.000000 15 O 1.432758 3.858870 5.605492 2.085567 0.000000 16 O 2.354456 3.885691 5.007348 3.235531 1.573666 17 S 2.689923 5.092470 6.374315 2.940221 1.679144 18 H 1.108810 2.446419 4.752811 1.803793 1.996851 19 H 3.187687 5.040605 5.824662 2.924906 3.284122 16 17 18 19 16 O 0.000000 17 S 1.930000 0.000000 18 H 2.930838 3.568231 0.000000 19 H 3.426758 2.436396 4.293291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808527 -0.827938 0.231127 2 6 0 1.585825 -1.457438 -0.006068 3 6 0 0.445005 -0.696963 -0.315312 4 6 0 0.544527 0.707253 -0.362656 5 6 0 1.774933 1.331671 -0.120474 6 6 0 2.906641 0.566758 0.167898 7 1 0 -0.865430 -2.415951 -0.260795 8 1 0 3.689588 -1.424276 0.464822 9 1 0 1.519137 -2.542741 0.041011 10 6 0 -0.838413 -1.372787 -0.626933 11 6 0 -0.690632 1.521290 -0.624505 12 1 0 1.849429 2.418068 -0.155123 13 1 0 3.862695 1.054583 0.348710 14 1 0 -1.018934 1.467838 -1.680329 15 8 0 -1.741601 1.059861 0.233018 16 8 0 -0.976856 0.173672 1.284806 17 16 0 -2.309866 -0.511661 0.068951 18 1 0 -0.584735 2.585854 -0.333043 19 1 0 -0.964709 -1.456152 -1.729525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2224354 0.8383139 0.6864244 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 352.8822349425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121286044736 A.U. after 27 cycles NFock= 26 Conv=0.41D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.18115 -1.09909 -1.04241 -0.99822 -0.96228 Alpha occ. eigenvalues -- -0.91276 -0.87634 -0.84120 -0.78427 -0.72652 Alpha occ. eigenvalues -- -0.65807 -0.63651 -0.61656 -0.59434 -0.56933 Alpha occ. eigenvalues -- -0.55272 -0.53080 -0.51832 -0.50584 -0.48442 Alpha occ. eigenvalues -- -0.46438 -0.46291 -0.43941 -0.42448 -0.42057 Alpha occ. eigenvalues -- -0.36429 -0.35401 -0.32514 -0.28937 Alpha virt. eigenvalues -- -0.03467 0.00019 0.00736 0.01308 0.03418 Alpha virt. eigenvalues -- 0.08541 0.09923 0.12648 0.13683 0.14894 Alpha virt. eigenvalues -- 0.16493 0.16912 0.17549 0.17755 0.17976 Alpha virt. eigenvalues -- 0.18438 0.18583 0.19087 0.19255 0.19423 Alpha virt. eigenvalues -- 0.19680 0.20417 0.20527 0.21236 0.21336 Alpha virt. eigenvalues -- 0.22447 0.22752 0.23057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.883495 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.024903 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164556 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856238 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846832 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.363171 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.120530 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.851719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851396 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.105300 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.448132 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.663049 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844165 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.836733 Mulliken charges: 1 1 C -0.108207 2 C -0.211956 3 C 0.116505 4 C -0.024903 5 C -0.142739 6 C -0.164556 7 H 0.176079 8 H 0.143762 9 H 0.153168 10 C -0.363171 11 C -0.120530 12 H 0.147042 13 H 0.148281 14 H 0.148604 15 O -0.105300 16 O -0.448132 17 S 0.336951 18 H 0.155835 19 H 0.163267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035555 2 C -0.058788 3 C 0.116505 4 C -0.024903 5 C 0.004303 6 C -0.016275 10 C -0.023825 11 C 0.183909 15 O -0.105300 16 O -0.448132 17 S 0.336951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5294 Y= -0.8904 Z= -3.5626 Tot= 3.7102 N-N= 3.528822349425D+02 E-N=-6.339377817771D+02 KE=-3.431266835322D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257886 0.001712222 0.000307891 2 6 0.002055855 -0.000653142 0.001153376 3 6 -0.006164966 -0.003740923 0.003483045 4 6 -0.008164620 0.007864282 0.010814897 5 6 0.001685572 0.001699159 0.000956784 6 6 -0.000902453 -0.001862070 -0.000000147 7 1 -0.000460840 -0.001054384 -0.002627469 8 1 0.000235164 0.000078882 -0.000125005 9 1 0.000026729 0.000214420 -0.000767795 10 6 0.011164226 -0.018036887 0.023722582 11 6 -0.021467567 0.018858404 0.023300284 12 1 -0.000107894 -0.000375337 -0.000476749 13 1 0.000315894 -0.000029935 -0.000177123 14 1 0.001647494 -0.000624053 -0.002082037 15 8 -0.020361800 0.030909370 -0.028776471 16 8 0.071152064 0.005138525 -0.000817802 17 16 -0.026805885 -0.041743608 -0.029347866 18 1 -0.002734433 0.000938966 0.001817150 19 1 0.000145347 0.000706107 -0.000357543 ------------------------------------------------------------------- Cartesian Forces: Max 0.071152064 RMS 0.015299695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077384274 RMS 0.014852815 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00760 0.01291 0.01451 0.01658 0.02070 Eigenvalues --- 0.02087 0.02104 0.02110 0.02117 0.02119 Eigenvalues --- 0.02129 0.04167 0.05862 0.06501 0.06770 Eigenvalues --- 0.07362 0.10183 0.10661 0.11567 0.11817 Eigenvalues --- 0.14068 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18066 0.19518 0.21999 0.22229 0.22760 Eigenvalues --- 0.23305 0.23881 0.24635 0.31340 0.32292 Eigenvalues --- 0.32726 0.32922 0.32949 0.33040 0.34871 Eigenvalues --- 0.34898 0.34993 0.35002 0.36783 0.38919 Eigenvalues --- 0.40360 0.41498 0.44315 0.45280 0.45846 Eigenvalues --- 0.46188 RFO step: Lambda=-8.86968620D-02 EMin= 7.59657555D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.08419750 RMS(Int)= 0.01172958 Iteration 2 RMS(Cart)= 0.01813439 RMS(Int)= 0.00279249 Iteration 3 RMS(Cart)= 0.00065623 RMS(Int)= 0.00275627 Iteration 4 RMS(Cart)= 0.00000764 RMS(Int)= 0.00275627 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00275627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00171 0.00000 0.00178 0.00179 2.63897 R2 2.64481 -0.00069 0.00000 -0.00112 -0.00121 2.64360 R3 2.05842 -0.00022 0.00000 -0.00034 -0.00034 2.05808 R4 2.65601 -0.00096 0.00000 -0.00129 -0.00119 2.65481 R5 2.05672 -0.00017 0.00000 -0.00026 -0.00026 2.05645 R6 2.66174 0.01140 0.00000 0.01067 0.00995 2.67169 R7 2.80356 0.01387 0.00000 0.01563 0.01592 2.81947 R8 2.64727 -0.00124 0.00000 -0.00122 -0.00123 2.64604 R9 2.83889 0.00018 0.00000 0.00115 0.00017 2.83907 R10 2.63819 0.00085 0.00000 0.00111 0.00101 2.63920 R11 2.05886 -0.00038 0.00000 -0.00059 -0.00059 2.05827 R12 2.05686 -0.00029 0.00000 -0.00044 -0.00044 2.05641 R13 2.08982 0.00185 0.00000 0.00300 0.00300 2.09282 R14 3.47985 0.01818 0.00000 0.04126 0.04111 3.52096 R15 2.10313 -0.00036 0.00000 -0.00060 -0.00060 2.10253 R16 2.09189 -0.00127 0.00000 -0.00206 -0.00206 2.08983 R17 2.70752 0.04249 0.00000 0.05909 0.06025 2.76777 R18 2.09535 0.00091 0.00000 0.00150 0.00150 2.09684 R19 3.17312 0.06013 0.00000 0.09220 0.09265 3.26577 R20 3.64717 -0.05235 0.00000 -0.13225 -0.13225 3.51493 A1 2.09815 0.00151 0.00000 0.00184 0.00181 2.09996 A2 2.09231 -0.00083 0.00000 -0.00113 -0.00112 2.09120 A3 2.09272 -0.00068 0.00000 -0.00071 -0.00070 2.09203 A4 2.09958 0.00079 0.00000 0.00060 0.00076 2.10034 A5 2.08995 -0.00045 0.00000 -0.00044 -0.00052 2.08942 A6 2.09362 -0.00034 0.00000 -0.00014 -0.00022 2.09340 A7 2.08226 -0.00345 0.00000 -0.00368 -0.00398 2.07829 A8 2.09660 -0.00423 0.00000 -0.00525 -0.00605 2.09056 A9 2.10389 0.00768 0.00000 0.00885 0.00997 2.11386 A10 2.09511 0.00138 0.00000 0.00224 0.00260 2.09771 A11 2.08056 -0.00242 0.00000 -0.00315 -0.00364 2.07692 A12 2.10685 0.00106 0.00000 0.00075 0.00085 2.10770 A13 2.09842 -0.00087 0.00000 -0.00163 -0.00168 2.09674 A14 2.09327 0.00065 0.00000 0.00141 0.00143 2.09470 A15 2.09149 0.00022 0.00000 0.00022 0.00025 2.09174 A16 2.09266 0.00065 0.00000 0.00066 0.00051 2.09317 A17 2.09520 -0.00025 0.00000 -0.00012 -0.00005 2.09515 A18 2.09531 -0.00040 0.00000 -0.00054 -0.00047 2.09484 A19 1.96199 -0.00155 0.00000 0.00117 -0.00056 1.96143 A20 1.98107 0.01053 0.00000 0.03319 0.03292 2.01399 A21 1.91813 -0.00470 0.00000 -0.01991 -0.01801 1.90012 A22 1.87180 -0.00469 0.00000 -0.01048 -0.00926 1.86254 A23 1.82821 0.00212 0.00000 0.00381 0.00366 1.83187 A24 1.89519 -0.00241 0.00000 -0.01027 -0.01137 1.88382 A25 1.96484 -0.00838 0.00000 -0.01186 -0.01188 1.95295 A26 1.90103 0.01314 0.00000 0.02567 0.02615 1.92719 A27 1.97785 0.00235 0.00000 -0.00091 -0.00133 1.97652 A28 1.91533 -0.00765 0.00000 -0.02388 -0.02426 1.89107 A29 1.90223 0.00100 0.00000 -0.00081 -0.00076 1.90146 A30 1.79460 0.00004 0.00000 0.01306 0.01301 1.80761 A31 2.08424 -0.00651 0.00000 0.00933 0.00774 2.09198 A32 1.77640 -0.00744 0.00000 -0.03252 -0.03124 1.74516 A33 1.42247 0.07261 0.00000 0.22585 0.22496 1.64744 A34 0.89229 -0.02723 0.00000 -0.04282 -0.02055 0.87174 D1 0.00437 0.00000 0.00000 0.00028 0.00050 0.00488 D2 3.13716 0.00056 0.00000 0.00330 0.00334 3.14050 D3 -3.13570 -0.00030 0.00000 -0.00183 -0.00166 -3.13735 D4 -0.00291 0.00026 0.00000 0.00119 0.00118 -0.00173 D5 0.01098 -0.00014 0.00000 -0.00096 -0.00081 0.01017 D6 -3.13650 -0.00021 0.00000 -0.00215 -0.00224 -3.13874 D7 -3.13214 0.00016 0.00000 0.00115 0.00135 -3.13079 D8 0.00356 0.00009 0.00000 -0.00004 -0.00008 0.00349 D9 -0.01713 0.00031 0.00000 0.00223 0.00169 -0.01544 D10 3.09332 0.00024 0.00000 -0.00032 -0.00012 3.09320 D11 3.13329 -0.00025 0.00000 -0.00079 -0.00115 3.13214 D12 -0.03945 -0.00032 0.00000 -0.00334 -0.00296 -0.04241 D13 0.01469 -0.00039 0.00000 -0.00397 -0.00349 0.01120 D14 -3.08784 -0.00096 0.00000 0.00057 0.00171 -3.08612 D15 -3.09562 -0.00010 0.00000 -0.00116 -0.00136 -3.09698 D16 0.08503 -0.00067 0.00000 0.00339 0.00384 0.08887 D17 0.33634 -0.00147 0.00000 -0.00962 -0.00861 0.32774 D18 2.46471 -0.00091 0.00000 0.00251 0.00402 2.46873 D19 -1.69248 -0.00016 0.00000 -0.00235 -0.00144 -1.69392 D20 -2.83678 -0.00175 0.00000 -0.01242 -0.01071 -2.84749 D21 -0.70842 -0.00119 0.00000 -0.00030 0.00192 -0.70650 D22 1.41758 -0.00044 0.00000 -0.00515 -0.00354 1.41404 D23 0.00049 0.00019 0.00000 0.00326 0.00315 0.00364 D24 -3.13897 0.00022 0.00000 0.00392 0.00400 -3.13497 D25 3.10242 0.00069 0.00000 -0.00143 -0.00224 3.10018 D26 -0.03704 0.00072 0.00000 -0.00077 -0.00140 -0.03843 D27 -1.28867 0.00105 0.00000 -0.00727 -0.00781 -1.29648 D28 0.83979 -0.00497 0.00000 -0.02740 -0.02834 0.81146 D29 2.82568 0.00458 0.00000 0.00409 0.00369 2.82937 D30 1.89225 0.00047 0.00000 -0.00273 -0.00261 1.88964 D31 -2.26247 -0.00555 0.00000 -0.02286 -0.02314 -2.28561 D32 -0.27658 0.00399 0.00000 0.00863 0.00888 -0.26770 D33 -0.01338 0.00007 0.00000 -0.00079 -0.00099 -0.01438 D34 3.13410 0.00014 0.00000 0.00040 0.00043 3.13453 D35 3.12608 0.00004 0.00000 -0.00145 -0.00184 3.12424 D36 -0.00962 0.00011 0.00000 -0.00026 -0.00041 -0.01004 D37 0.41621 -0.00122 0.00000 -0.00441 -0.00733 0.40888 D38 -0.40762 -0.00502 0.00000 -0.06583 -0.05746 -0.46508 D39 2.59399 0.00045 0.00000 0.01186 0.00767 2.60166 D40 1.77016 -0.00334 0.00000 -0.04955 -0.04246 1.72770 D41 -1.72252 -0.00055 0.00000 0.00619 0.00209 -1.72042 D42 -2.54635 -0.00435 0.00000 -0.05522 -0.04803 -2.59438 D43 -1.10358 0.01534 0.00000 0.03121 0.03135 -1.07223 D44 1.05462 0.00859 0.00000 0.01781 0.01763 1.07226 D45 3.07683 0.00649 0.00000 0.01335 0.01287 3.08970 D46 0.46547 -0.01612 0.00000 -0.02428 -0.02250 0.44297 D47 1.66581 0.07738 0.00000 0.29792 0.30142 1.96723 Item Value Threshold Converged? Maximum Force 0.077384 0.000450 NO RMS Force 0.014853 0.000300 NO Maximum Displacement 0.827516 0.001800 NO RMS Displacement 0.100121 0.001200 NO Predicted change in Energy=-4.805158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.448569 -0.762931 -0.439541 2 6 0 -2.172665 -1.319829 -0.329528 3 6 0 -1.052269 -0.494416 -0.137026 4 6 0 -1.233302 0.906391 -0.075462 5 6 0 -2.515705 1.456426 -0.191815 6 6 0 -3.622985 0.623081 -0.364957 7 1 0 0.337058 -2.151700 -0.321683 8 1 0 -4.311662 -1.411095 -0.584686 9 1 0 -2.048416 -2.399363 -0.387921 10 6 0 0.296932 -1.106030 0.040889 11 6 0 -0.026739 1.791542 0.058052 12 1 0 -2.651238 2.536346 -0.150181 13 1 0 -4.619565 1.052067 -0.448582 14 1 0 0.398434 1.758066 1.078394 15 8 0 1.013664 1.383474 -0.888639 16 8 0 0.627624 0.554782 -2.102537 17 16 0 1.700377 -0.198886 -0.783122 18 1 0 -0.226624 2.848426 -0.214447 19 1 0 0.522251 -1.170358 1.128544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396485 0.000000 3 C 2.430200 1.404867 0.000000 4 C 2.797605 2.429610 1.413797 0.000000 5 C 2.420154 2.800755 2.439350 1.400226 0.000000 6 C 1.398932 2.424785 2.812354 2.423769 1.396607 7 H 4.034049 2.644009 2.170466 3.446532 4.601489 8 H 1.089089 2.156095 3.415311 3.886689 3.406243 9 H 2.154299 1.088229 2.164274 3.419072 3.888949 10 C 3.791742 2.506357 1.492001 2.530809 3.811988 11 C 4.299052 3.799453 2.513040 1.502369 2.523824 12 H 3.406566 3.889895 3.426717 2.161684 1.089188 13 H 2.159984 3.409895 3.900549 3.409870 2.157699 14 H 4.843448 4.250439 2.942016 2.172394 3.193215 15 O 4.971948 4.215821 2.891275 2.436745 3.598240 16 O 4.595354 3.807801 2.790357 2.774115 3.787392 17 S 5.191131 4.057427 2.842857 3.213860 4.567828 18 H 4.844945 4.601594 3.444165 2.191853 2.679191 19 H 4.288625 3.067717 2.130183 2.973968 4.227590 6 7 8 9 10 6 C 0.000000 7 H 4.835621 0.000000 8 H 2.158803 4.714687 0.000000 9 H 3.408073 2.399211 2.477433 0.000000 10 C 4.303520 1.107473 4.660853 2.712424 0.000000 11 C 3.804895 3.978153 5.388002 4.674372 2.915644 12 H 2.156619 5.562113 4.304428 4.978065 4.689895 13 H 1.088207 5.903249 2.486061 4.304284 5.391559 14 H 4.420776 4.153343 5.915609 5.041961 3.047912 15 O 4.727680 3.643719 6.021720 4.892536 2.752337 16 O 4.592551 3.252832 5.528571 4.339133 2.731653 17 S 5.402655 2.425912 6.136241 4.364829 1.863213 18 H 4.063260 5.032942 5.913386 5.557726 3.997128 19 H 4.757095 1.760820 5.134183 3.227762 1.112609 11 12 13 14 15 11 C 0.000000 12 H 2.736072 0.000000 13 H 4.679482 2.483231 0.000000 14 H 1.105889 3.378700 5.292486 0.000000 15 O 1.464643 3.912281 5.660102 2.094766 0.000000 16 O 2.574084 4.299910 5.524116 3.408627 1.519640 17 S 2.766280 5.178674 6.451238 2.998326 1.728170 18 H 1.109601 2.445460 4.751805 1.803059 2.034437 19 H 3.196904 5.044386 5.819345 2.931470 3.291287 16 17 18 19 16 O 0.000000 17 S 1.860019 0.000000 18 H 3.091185 3.650047 0.000000 19 H 3.664300 2.446672 4.302914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860977 -0.829908 0.297685 2 6 0 1.640672 -1.459273 0.042883 3 6 0 0.509837 -0.701058 -0.303489 4 6 0 0.620995 0.706719 -0.371536 5 6 0 1.847322 1.329688 -0.109498 6 6 0 2.967997 0.562544 0.216213 7 1 0 -0.799871 -2.431207 -0.256912 8 1 0 3.733169 -1.426330 0.561644 9 1 0 1.568772 -2.543166 0.108067 10 6 0 -0.771688 -1.390129 -0.633553 11 6 0 -0.605776 1.520546 -0.671253 12 1 0 1.928300 2.414836 -0.156673 13 1 0 3.921761 1.048111 0.413074 14 1 0 -0.898434 1.448858 -1.735303 15 8 0 -1.732109 1.067857 0.148276 16 8 0 -1.455586 0.279344 1.417562 17 16 0 -2.313689 -0.551994 -0.007991 18 1 0 -0.498824 2.590732 -0.398345 19 1 0 -0.856303 -1.482307 -1.739104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1283527 0.7879477 0.6555312 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 347.9970837335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.009491 0.019055 -0.000707 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871799882074E-01 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277629 0.000271715 0.000235244 2 6 0.001397369 0.000608311 0.000706533 3 6 0.001847975 0.003609305 -0.001783645 4 6 0.005322606 -0.002087984 -0.000394209 5 6 0.000751732 -0.000078122 0.000634873 6 6 0.000127309 -0.000695472 0.000135290 7 1 -0.000323988 0.000989730 -0.002616758 8 1 0.000078717 -0.000055212 -0.000117084 9 1 -0.000053485 -0.000131645 -0.000516109 10 6 0.007508170 -0.002104848 0.010281587 11 6 -0.015463965 0.010484962 -0.005387377 12 1 0.000027357 -0.000102880 -0.000214476 13 1 -0.000038534 0.000083316 -0.000144097 14 1 0.003408706 -0.001041186 -0.004297675 15 8 -0.005345202 0.031576388 0.017646124 16 8 0.031793467 -0.019981853 0.025423521 17 16 -0.030549683 -0.020901118 -0.040116646 18 1 -0.001783097 -0.001657179 0.001676614 19 1 0.001572175 0.001213773 -0.001151710 ------------------------------------------------------------------- Cartesian Forces: Max 0.040116646 RMS 0.011104030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044467503 RMS 0.006538740 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.41D-02 DEPred=-4.81D-02 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 5.0454D-01 1.3057D+00 Trust test= 7.10D-01 RLast= 4.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.594 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11000924 RMS(Int)= 0.04943022 Iteration 2 RMS(Cart)= 0.05718842 RMS(Int)= 0.02151528 Iteration 3 RMS(Cart)= 0.02923686 RMS(Int)= 0.01443796 Iteration 4 RMS(Cart)= 0.00242024 RMS(Int)= 0.01435001 Iteration 5 RMS(Cart)= 0.00014444 RMS(Int)= 0.01434988 Iteration 6 RMS(Cart)= 0.00000946 RMS(Int)= 0.01434988 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.01434988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63897 -0.00027 0.00357 0.00000 0.00341 2.64239 R2 2.64360 -0.00108 -0.00242 0.00000 -0.00271 2.64089 R3 2.05808 -0.00001 -0.00067 0.00000 -0.00067 2.05741 R4 2.65481 -0.00081 -0.00238 0.00000 -0.00226 2.65255 R5 2.05645 0.00015 -0.00053 0.00000 -0.00053 2.05593 R6 2.67169 0.00217 0.01989 0.00000 0.02159 2.69328 R7 2.81947 0.00207 0.03183 0.00000 0.03184 2.85131 R8 2.64604 -0.00062 -0.00245 0.00000 -0.00228 2.64376 R9 2.83907 -0.00502 0.00035 0.00000 0.00253 2.84160 R10 2.63920 -0.00026 0.00203 0.00000 0.00188 2.64108 R11 2.05827 -0.00011 -0.00118 0.00000 -0.00118 2.05709 R12 2.05641 0.00008 -0.00089 0.00000 -0.00089 2.05553 R13 2.09282 -0.00009 0.00600 0.00000 0.00600 2.09882 R14 3.52096 -0.00750 0.08222 0.00000 0.07643 3.59739 R15 2.10253 -0.00088 -0.00121 0.00000 -0.00121 2.10132 R16 2.08983 -0.00262 -0.00412 0.00000 -0.00412 2.08570 R17 2.76777 0.00004 0.12051 0.00000 0.12631 2.89408 R18 2.09684 -0.00167 0.00299 0.00000 0.00299 2.09983 R19 3.26577 0.03614 0.18529 0.00000 0.18358 3.44935 R20 3.51493 -0.04447 -0.26449 0.00000 -0.26449 3.25044 A1 2.09996 -0.00012 0.00362 0.00000 0.00363 2.10359 A2 2.09120 -0.00003 -0.00223 0.00000 -0.00224 2.08896 A3 2.09203 0.00015 -0.00139 0.00000 -0.00140 2.09063 A4 2.10034 0.00128 0.00152 0.00000 0.00192 2.10226 A5 2.08942 -0.00078 -0.00104 0.00000 -0.00126 2.08817 A6 2.09340 -0.00051 -0.00044 0.00000 -0.00065 2.09275 A7 2.07829 -0.00147 -0.00795 0.00000 -0.00824 2.07005 A8 2.09056 -0.00588 -0.01210 0.00000 -0.01473 2.07583 A9 2.11386 0.00734 0.01993 0.00000 0.02292 2.13678 A10 2.09771 -0.00003 0.00520 0.00000 0.00448 2.10218 A11 2.07692 0.00234 -0.00729 0.00000 -0.00389 2.07303 A12 2.10770 -0.00225 0.00170 0.00000 -0.00128 2.10642 A13 2.09674 0.00051 -0.00336 0.00000 -0.00282 2.09393 A14 2.09470 -0.00025 0.00287 0.00000 0.00260 2.09730 A15 2.09174 -0.00027 0.00049 0.00000 0.00020 2.09194 A16 2.09317 -0.00017 0.00102 0.00000 0.00101 2.09418 A17 2.09515 0.00014 -0.00009 0.00000 -0.00010 2.09505 A18 2.09484 0.00004 -0.00094 0.00000 -0.00094 2.09390 A19 1.96143 0.00003 -0.00111 0.00000 -0.00449 1.95695 A20 2.01399 -0.00183 0.06584 0.00000 0.05727 2.07126 A21 1.90012 0.00193 -0.03601 0.00000 -0.02774 1.87238 A22 1.86254 -0.00163 -0.01851 0.00000 -0.00914 1.85340 A23 1.83187 0.00111 0.00732 0.00000 0.00582 1.83768 A24 1.88382 0.00065 -0.02274 0.00000 -0.02724 1.85658 A25 1.95295 -0.00078 -0.02376 0.00000 -0.01977 1.93319 A26 1.92719 -0.00301 0.05230 0.00000 0.04781 1.97499 A27 1.97652 0.00360 -0.00267 0.00000 -0.00606 1.97046 A28 1.89107 -0.00369 -0.04852 0.00000 -0.04687 1.84420 A29 1.90146 0.00008 -0.00153 0.00000 -0.00178 1.89969 A30 1.80761 0.00381 0.02602 0.00000 0.02648 1.83409 A31 2.09198 0.00428 0.01548 0.00000 -0.00106 2.09092 A32 1.74516 -0.00371 -0.06248 0.00000 -0.04436 1.70080 A33 1.64744 0.01108 0.44993 0.00000 0.44979 2.09723 A34 0.87174 0.00601 -0.04109 0.00000 0.07401 0.94575 D1 0.00488 -0.00018 0.00101 0.00000 0.00204 0.00691 D2 3.14050 0.00031 0.00667 0.00000 0.00608 -3.13661 D3 -3.13735 -0.00030 -0.00331 0.00000 -0.00217 -3.13952 D4 -0.00173 0.00019 0.00235 0.00000 0.00187 0.00014 D5 0.01017 -0.00015 -0.00162 0.00000 -0.00043 0.00974 D6 -3.13874 0.00001 -0.00447 0.00000 -0.00481 3.13964 D7 -3.13079 -0.00003 0.00270 0.00000 0.00379 -3.12700 D8 0.00349 0.00013 -0.00015 0.00000 -0.00059 0.00290 D9 -0.01544 0.00039 0.00337 0.00000 0.00006 -0.01538 D10 3.09320 0.00021 -0.00024 0.00000 -0.00124 3.09197 D11 3.13214 -0.00010 -0.00230 0.00000 -0.00399 3.12814 D12 -0.04241 -0.00028 -0.00591 0.00000 -0.00529 -0.04769 D13 0.01120 -0.00026 -0.00698 0.00000 -0.00359 0.00761 D14 -3.08612 -0.00165 0.00343 0.00000 0.01161 -3.07451 D15 -3.09698 0.00018 -0.00273 0.00000 -0.00149 -3.09848 D16 0.08887 -0.00121 0.00768 0.00000 0.01372 0.10259 D17 0.32774 0.00070 -0.01721 0.00000 -0.01084 0.31690 D18 2.46873 -0.00295 0.00804 0.00000 0.01994 2.48867 D19 -1.69392 -0.00188 -0.00288 0.00000 0.00147 -1.69244 D20 -2.84749 0.00034 -0.02142 0.00000 -0.01283 -2.86032 D21 -0.70650 -0.00331 0.00384 0.00000 0.01796 -0.68854 D22 1.41404 -0.00224 -0.00708 0.00000 -0.00051 1.41353 D23 0.00364 -0.00008 0.00631 0.00000 0.00511 0.00875 D24 -3.13497 -0.00023 0.00800 0.00000 0.00843 -3.12654 D25 3.10018 0.00145 -0.00449 0.00000 -0.01046 3.08972 D26 -0.03843 0.00130 -0.00279 0.00000 -0.00713 -0.04557 D27 -1.29648 0.00453 -0.01562 0.00000 -0.01821 -1.31469 D28 0.81146 -0.00275 -0.05667 0.00000 -0.05897 0.75249 D29 2.82937 0.00227 0.00738 0.00000 0.00367 2.83304 D30 1.88964 0.00308 -0.00523 0.00000 -0.00311 1.88652 D31 -2.28561 -0.00420 -0.04628 0.00000 -0.04387 -2.32948 D32 -0.26770 0.00082 0.01777 0.00000 0.01877 -0.24893 D33 -0.01438 0.00028 -0.00199 0.00000 -0.00308 -0.01746 D34 3.13453 0.00012 0.00086 0.00000 0.00129 3.13582 D35 3.12424 0.00043 -0.00368 0.00000 -0.00640 3.11785 D36 -0.01004 0.00027 -0.00083 0.00000 -0.00203 -0.01206 D37 0.40888 0.00499 -0.01466 0.00000 -0.03537 0.37351 D38 -0.46508 -0.00312 -0.11491 0.00000 -0.08050 -0.54558 D39 2.60166 0.00243 0.01533 0.00000 -0.00657 2.59509 D40 1.72770 -0.00569 -0.08492 0.00000 -0.05171 1.67599 D41 -1.72042 0.00324 0.00418 0.00000 -0.01620 -1.73662 D42 -2.59438 -0.00488 -0.09607 0.00000 -0.06134 -2.65571 D43 -1.07223 0.01090 0.06269 0.00000 0.05790 -1.01433 D44 1.07226 0.00559 0.03527 0.00000 0.03154 1.10380 D45 3.08970 0.00595 0.02574 0.00000 0.02167 3.11136 D46 0.44297 -0.00951 -0.04500 0.00000 -0.02533 0.41764 D47 1.96723 0.00961 0.60283 0.00000 0.58044 2.54767 Item Value Threshold Converged? Maximum Force 0.044468 0.000450 NO RMS Force 0.006539 0.000300 NO Maximum Displacement 1.733876 0.001800 NO RMS Displacement 0.187569 0.001200 NO Predicted change in Energy=-4.814925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507870 -0.768461 -0.372223 2 6 0 -2.224880 -1.319887 -0.300945 3 6 0 -1.102911 -0.492264 -0.138115 4 6 0 -1.299528 0.917523 -0.066732 5 6 0 -2.587003 1.458792 -0.148528 6 6 0 -3.691643 0.614503 -0.290765 7 1 0 0.268867 -2.177854 -0.360543 8 1 0 -4.369593 -1.422130 -0.496697 9 1 0 -2.097995 -2.398163 -0.370607 10 6 0 0.258846 -1.127289 -0.000325 11 6 0 -0.094606 1.812982 0.019612 12 1 0 -2.730706 2.537053 -0.107583 13 1 0 -4.693101 1.035061 -0.348943 14 1 0 0.344395 1.781724 1.031773 15 8 0 1.031760 1.400584 -0.932579 16 8 0 1.545152 0.634846 -2.261578 17 16 0 1.752004 -0.272501 -0.815021 18 1 0 -0.321277 2.869165 -0.240822 19 1 0 0.486693 -1.187691 1.086375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.432061 1.403669 0.000000 4 C 2.795111 2.432516 1.425220 0.000000 5 C 2.420474 2.806318 2.451379 1.399019 0.000000 6 C 1.397497 2.427624 2.819533 2.421616 1.397599 7 H 4.031162 2.637883 2.184597 3.482463 4.628838 8 H 1.088734 2.156053 3.415324 3.883831 3.405666 9 H 2.154920 1.087949 2.162567 3.423984 3.894169 10 C 3.802001 2.509254 1.508849 2.571808 3.848199 11 C 4.297413 3.802063 2.521054 1.503708 2.523046 12 H 3.405942 3.894770 3.439100 2.161669 1.088565 13 H 2.158241 3.411774 3.907254 3.407315 2.157629 14 H 4.828519 4.242322 2.938426 2.157785 3.176553 15 O 5.062312 4.290178 2.961565 2.533366 3.703184 16 O 5.574223 4.677414 3.576550 3.604089 4.713658 17 S 5.301728 4.144501 2.942284 3.359753 4.718959 18 H 4.837765 4.601682 3.452637 2.190020 2.670428 19 H 4.273148 3.048730 2.123637 2.992018 4.239866 6 7 8 9 10 6 C 0.000000 7 H 4.846417 0.000000 8 H 2.156362 4.701591 0.000000 9 H 3.409142 2.377114 2.475621 0.000000 10 C 4.327188 1.110650 4.664307 2.703133 0.000000 11 C 3.804123 4.025345 5.385910 4.679699 2.961507 12 H 2.157117 5.593905 4.302614 4.982556 4.730362 13 H 1.087738 5.911352 2.482796 4.303728 5.414709 14 H 4.404669 4.197917 5.901065 5.040178 3.087863 15 O 4.831189 3.703302 6.110018 4.953954 2.802969 16 O 5.595403 3.626861 6.506163 5.103669 3.142129 17 S 5.540298 2.456953 6.236739 4.420230 1.903658 18 H 4.055288 5.082815 5.905044 5.560424 4.045495 19 H 4.754251 1.766760 5.113178 3.204473 1.111971 11 12 13 14 15 11 C 0.000000 12 H 2.736691 0.000000 13 H 4.678370 2.482988 0.000000 14 H 1.103706 3.365249 5.276386 0.000000 15 O 1.531484 4.016010 5.766132 2.115754 0.000000 16 O 3.046414 5.151800 6.537136 3.688266 1.617456 17 S 2.907889 5.337485 6.592899 3.100298 1.825317 18 H 1.111184 2.435857 4.742201 1.801429 2.113284 19 H 3.237272 5.064673 5.816445 2.973324 3.327527 16 17 18 19 16 O 0.000000 17 S 1.720056 0.000000 18 H 3.543895 3.807659 0.000000 19 H 3.956105 2.460466 4.344232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966610 -0.830925 0.396669 2 6 0 1.746056 -1.453030 0.116585 3 6 0 0.630570 -0.691425 -0.265430 4 6 0 0.765495 0.725319 -0.342139 5 6 0 1.989101 1.337739 -0.050620 6 6 0 3.092050 0.558140 0.308565 7 1 0 -0.672265 -2.444819 -0.239095 8 1 0 3.824365 -1.433870 0.690021 9 1 0 1.663279 -2.535044 0.194219 10 6 0 -0.651385 -1.402616 -0.622396 11 6 0 -0.448511 1.551620 -0.665490 12 1 0 2.083311 2.421225 -0.097035 13 1 0 4.044818 1.033935 0.529978 14 1 0 -0.698771 1.476361 -1.737811 15 8 0 -1.703770 1.097132 0.084983 16 8 0 -2.405656 0.330903 1.324504 17 16 0 -2.306544 -0.614855 -0.108783 18 1 0 -0.325132 2.623571 -0.400109 19 1 0 -0.679419 -1.496890 -1.730008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1024997 0.6987715 0.5864569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2264995538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 0.003386 0.033980 -0.002675 Ang= 3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805439081367E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947323 0.000569070 0.000063789 2 6 0.003639821 0.001478749 0.001017445 3 6 0.006815848 0.007195615 -0.003702563 4 6 0.018517218 -0.009934178 -0.009213468 5 6 0.002541085 -0.002232901 0.001049273 6 6 -0.000125377 -0.002079277 0.000004214 7 1 -0.001354340 0.004230615 -0.001210055 8 1 0.000074825 -0.000176358 -0.000046203 9 1 -0.000509065 -0.000180052 -0.000273389 10 6 0.007896309 0.008096705 -0.011582768 11 6 0.013862302 0.008498674 -0.026275693 12 1 0.000316750 0.000133424 -0.000033919 13 1 -0.000371267 0.000199393 -0.000042421 14 1 0.002613392 0.000564934 -0.004975236 15 8 -0.033495885 -0.005166941 0.116383126 16 8 0.020776263 -0.081650356 -0.003779718 17 16 -0.046319624 0.074323943 -0.054522535 18 1 0.001849523 -0.006561519 0.000121758 19 1 0.004219544 0.002690460 -0.002981635 ------------------------------------------------------------------- Cartesian Forces: Max 0.116383126 RMS 0.024592385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078626813 RMS 0.016111634 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01043 0.01261 0.01546 0.01659 Eigenvalues --- 0.02042 0.02073 0.02088 0.02104 0.02117 Eigenvalues --- 0.02119 0.02129 0.03984 0.05694 0.06502 Eigenvalues --- 0.07365 0.10432 0.10939 0.12069 0.12453 Eigenvalues --- 0.13830 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17664 0.21998 0.22223 0.22701 0.23247 Eigenvalues --- 0.23984 0.24618 0.27821 0.31515 0.32291 Eigenvalues --- 0.32734 0.32919 0.33049 0.33084 0.34871 Eigenvalues --- 0.34898 0.34993 0.35002 0.38031 0.39877 Eigenvalues --- 0.41523 0.44211 0.45263 0.45843 0.46183 Eigenvalues --- 1.21041 RFO step: Lambda=-2.79285897D-02 EMin= 5.45129926D-03 Quartic linear search produced a step of -0.50764. Iteration 1 RMS(Cart)= 0.05305442 RMS(Int)= 0.00877804 Iteration 2 RMS(Cart)= 0.01485385 RMS(Int)= 0.00404542 Iteration 3 RMS(Cart)= 0.00035598 RMS(Int)= 0.00403492 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00403492 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00403492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 -0.00085 -0.00173 0.00075 -0.00084 2.64154 R2 2.64089 -0.00224 0.00138 -0.00359 -0.00189 2.63899 R3 2.05741 0.00005 0.00034 -0.00030 0.00004 2.05744 R4 2.65255 -0.00246 0.00115 -0.00319 -0.00223 2.65032 R5 2.05593 0.00014 0.00027 0.00015 0.00042 2.05635 R6 2.69328 -0.01201 -0.01096 0.00958 -0.00065 2.69263 R7 2.85131 -0.01451 -0.01616 0.01045 -0.00527 2.84604 R8 2.64376 -0.00200 0.00116 -0.00241 -0.00138 2.64238 R9 2.84160 -0.01321 -0.00128 -0.01236 -0.01307 2.82853 R10 2.64108 0.00112 -0.00095 0.00082 0.00006 2.64114 R11 2.05709 0.00009 0.00060 -0.00074 -0.00014 2.05695 R12 2.05553 0.00042 0.00045 -0.00009 0.00037 2.05589 R13 2.09882 -0.00362 -0.00305 0.00126 -0.00178 2.09704 R14 3.59739 -0.02499 -0.03880 -0.01314 -0.05115 3.54624 R15 2.10132 -0.00220 0.00061 -0.00329 -0.00268 2.09864 R16 2.08570 -0.00354 0.00209 -0.00903 -0.00693 2.07877 R17 2.89408 -0.05786 -0.06412 0.04660 -0.01921 2.87487 R18 2.09983 -0.00664 -0.00152 -0.00470 -0.00622 2.09361 R19 3.44935 -0.00691 -0.09319 0.15498 0.06074 3.51009 R20 3.25044 -0.04239 0.13427 -0.29287 -0.15860 3.09183 A1 2.10359 -0.00229 -0.00184 -0.00051 -0.00221 2.10138 A2 2.08896 0.00095 0.00114 -0.00040 0.00066 2.08962 A3 2.09063 0.00134 0.00071 0.00091 0.00155 2.09218 A4 2.10226 0.00017 -0.00097 0.00447 0.00311 2.10537 A5 2.08817 -0.00065 0.00064 -0.00325 -0.00242 2.08574 A6 2.09275 0.00048 0.00033 -0.00121 -0.00069 2.09206 A7 2.07005 0.00335 0.00418 -0.00488 -0.00038 2.06967 A8 2.07583 -0.00104 0.00748 -0.02240 -0.01310 2.06273 A9 2.13678 -0.00236 -0.01163 0.02753 0.01371 2.15049 A10 2.10218 -0.00134 -0.00227 -0.00028 -0.00256 2.09962 A11 2.07303 0.00045 0.00197 0.01108 0.01110 2.08413 A12 2.10642 0.00119 0.00065 -0.00901 -0.00709 2.09933 A13 2.09393 0.00113 0.00143 0.00179 0.00294 2.09687 A14 2.09730 -0.00092 -0.00132 -0.00065 -0.00183 2.09547 A15 2.09194 -0.00020 -0.00010 -0.00112 -0.00109 2.09085 A16 2.09418 -0.00097 -0.00051 -0.00049 -0.00080 2.09338 A17 2.09505 0.00054 0.00005 0.00064 0.00059 2.09564 A18 2.09390 0.00045 0.00048 -0.00012 0.00025 2.09415 A19 1.95695 0.00321 0.00228 -0.01515 -0.01145 1.94550 A20 2.07126 0.00458 -0.02907 -0.00561 -0.03715 2.03411 A21 1.87238 -0.00358 0.01408 0.02280 0.03560 1.90799 A22 1.85340 -0.01029 0.00464 -0.02175 -0.01957 1.83382 A23 1.83768 0.00229 -0.00295 0.02140 0.01855 1.85623 A24 1.85658 0.00392 0.01383 0.00320 0.02004 1.87662 A25 1.93319 0.00538 0.01003 -0.01755 -0.00974 1.92344 A26 1.97499 -0.01806 -0.02427 0.01509 -0.00934 1.96565 A27 1.97046 0.00665 0.00307 0.02023 0.02536 1.99582 A28 1.84420 -0.00036 0.02379 -0.05638 -0.03324 1.81096 A29 1.89969 -0.00124 0.00090 0.00708 0.00805 1.90773 A30 1.83409 0.00752 -0.01344 0.02880 0.01570 1.84979 A31 2.09092 0.04038 0.00054 0.03498 0.03265 2.12357 A32 1.70080 -0.02775 0.02252 -0.00943 0.00550 1.70630 A33 2.09723 0.00381 -0.22833 0.17622 -0.06177 2.03546 A34 0.94575 0.07863 -0.03757 0.13154 0.06551 1.01126 D1 0.00691 -0.00111 -0.00104 -0.00203 -0.00333 0.00359 D2 -3.13661 0.00150 -0.00309 0.00587 0.00298 -3.13362 D3 -3.13952 -0.00166 0.00110 -0.00391 -0.00312 3.14054 D4 0.00014 0.00096 -0.00095 0.00399 0.00319 0.00333 D5 0.00974 -0.00186 0.00022 -0.00209 -0.00221 0.00753 D6 3.13964 0.00014 0.00244 0.00129 0.00380 -3.13975 D7 -3.12700 -0.00132 -0.00192 -0.00020 -0.00241 -3.12942 D8 0.00290 0.00069 0.00030 0.00317 0.00359 0.00649 D9 -0.01538 0.00456 -0.00003 0.00303 0.00392 -0.01146 D10 3.09197 0.00276 0.00063 0.01161 0.01259 3.10456 D11 3.12814 0.00194 0.00203 -0.00489 -0.00241 3.12574 D12 -0.04769 0.00014 0.00268 0.00369 0.00626 -0.04143 D13 0.00761 -0.00525 0.00182 0.00007 0.00089 0.00850 D14 -3.07451 -0.01106 -0.00590 -0.03390 -0.04250 -3.11701 D15 -3.09848 -0.00342 0.00076 -0.00777 -0.00767 -3.10614 D16 0.10259 -0.00923 -0.00696 -0.04174 -0.05106 0.05153 D17 0.31690 -0.00682 0.00550 0.00103 0.00480 0.32169 D18 2.48867 -0.01457 -0.01012 -0.04927 -0.06240 2.42627 D19 -1.69244 -0.00916 -0.00075 -0.03021 -0.03297 -1.72541 D20 -2.86032 -0.00858 0.00651 0.00924 0.01357 -2.84675 D21 -0.68854 -0.01632 -0.00912 -0.04106 -0.05362 -0.74217 D22 1.41353 -0.01092 0.00026 -0.02200 -0.02419 1.38934 D23 0.00875 0.00244 -0.00259 -0.00419 -0.00638 0.00237 D24 -3.12654 -0.00016 -0.00428 -0.00816 -0.01250 -3.13904 D25 3.08972 0.00833 0.00531 0.03113 0.03802 3.12774 D26 -0.04557 0.00573 0.00362 0.02716 0.03190 -0.01367 D27 -1.31469 0.00601 0.00924 0.05983 0.07008 -1.24461 D28 0.75249 -0.00270 0.02994 -0.01412 0.01594 0.76843 D29 2.83304 -0.00111 -0.00186 0.04911 0.04848 2.88152 D30 1.88652 0.00028 0.00158 0.02546 0.02654 1.91306 D31 -2.32948 -0.00843 0.02227 -0.04848 -0.02761 -2.35709 D32 -0.24893 -0.00684 -0.00953 0.01475 0.00493 -0.24400 D33 -0.01746 0.00115 0.00157 0.00518 0.00702 -0.01044 D34 3.13582 -0.00085 -0.00065 0.00181 0.00102 3.13683 D35 3.11785 0.00374 0.00325 0.00914 0.01312 3.13097 D36 -0.01206 0.00173 0.00103 0.00576 0.00712 -0.00495 D37 0.37351 0.03058 0.01795 0.12549 0.14733 0.52084 D38 -0.54558 -0.04438 0.04087 0.02409 0.05528 -0.49030 D39 2.59509 0.02925 0.00334 0.08040 0.08879 2.68388 D40 1.67599 -0.04572 0.02625 -0.02100 -0.00326 1.67273 D41 -1.73662 0.02906 0.00822 0.09650 0.10962 -1.62700 D42 -2.65571 -0.04591 0.03114 -0.00490 0.01757 -2.63815 D43 -1.01433 0.00573 -0.02939 0.16272 0.13654 -0.87778 D44 1.10380 0.00150 -0.01601 0.11203 0.09820 1.20200 D45 3.11136 0.00322 -0.01100 0.10837 0.09951 -3.07231 D46 0.41764 -0.01337 0.01286 -0.18734 -0.18435 0.23329 D47 2.54767 -0.01056 -0.29466 0.00433 -0.27876 2.26891 Item Value Threshold Converged? Maximum Force 0.078627 0.000450 NO RMS Force 0.016112 0.000300 NO Maximum Displacement 0.440389 0.001800 NO RMS Displacement 0.064109 0.001200 NO Predicted change in Energy=-1.794478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.482796 -0.767493 -0.387538 2 6 0 -2.198128 -1.310540 -0.294290 3 6 0 -1.080629 -0.478521 -0.133313 4 6 0 -1.282063 0.931085 -0.081278 5 6 0 -2.571286 1.463570 -0.179099 6 6 0 -3.671903 0.614765 -0.325878 7 1 0 0.262343 -2.172949 -0.353217 8 1 0 -4.339884 -1.427011 -0.513315 9 1 0 -2.066826 -2.389241 -0.351582 10 6 0 0.272369 -1.124366 0.009853 11 6 0 -0.099459 1.837940 0.058179 12 1 0 -2.720480 2.541124 -0.141279 13 1 0 -4.674285 1.031567 -0.397288 14 1 0 0.323115 1.758263 1.070684 15 8 0 1.054955 1.437807 -0.848256 16 8 0 1.312108 0.522257 -2.261240 17 16 0 1.693264 -0.305686 -0.902510 18 1 0 -0.310379 2.901792 -0.168005 19 1 0 0.546563 -1.168367 1.085125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397844 0.000000 3 C 2.432806 1.402489 0.000000 4 C 2.796818 2.430933 1.424877 0.000000 5 C 2.419079 2.801464 2.448647 1.398286 0.000000 6 C 1.396496 2.424832 2.819053 2.423061 1.397631 7 H 4.000319 2.607900 2.173250 3.477667 4.613463 8 H 1.088753 2.156074 3.415667 3.885556 3.405158 9 H 2.153214 1.088172 2.161268 3.422497 3.889522 10 C 3.792960 2.496101 1.506059 2.578651 3.849609 11 C 4.293474 3.800207 2.522966 1.496792 2.511251 12 H 3.404221 3.889934 3.436195 2.159831 1.088491 13 H 2.157860 3.409901 3.906970 3.408391 2.157971 14 H 4.794874 4.199687 2.902294 2.141923 3.166442 15 O 5.066241 4.294513 2.957055 2.511310 3.687555 16 O 5.307101 4.421515 3.354820 3.413077 4.505788 17 S 5.222074 4.064799 2.883750 3.325146 4.673326 18 H 4.855521 4.617714 3.467132 2.198949 2.679609 19 H 4.308732 3.075115 2.146679 3.018620 4.271573 6 7 8 9 10 6 C 0.000000 7 H 4.821865 0.000000 8 H 2.156428 4.665035 0.000000 9 H 3.406021 2.339191 2.473628 0.000000 10 C 4.323722 1.109706 4.651685 2.683725 0.000000 11 C 3.795525 4.048132 5.382166 4.680545 2.985942 12 H 2.156419 5.582530 4.301974 4.977951 4.734533 13 H 1.087931 5.885674 2.483927 4.301495 5.411395 14 H 4.383850 4.181580 5.865031 4.993641 3.072049 15 O 4.826330 3.729725 6.117488 4.963718 2.813098 16 O 5.347387 3.465067 6.228956 4.851887 2.991703 17 S 5.474006 2.415766 6.148798 4.333936 1.876589 18 H 4.068816 5.110314 5.924077 5.577978 4.071999 19 H 4.792280 1.777299 5.147745 3.222494 1.110553 11 12 13 14 15 11 C 0.000000 12 H 2.721029 0.000000 13 H 4.667625 2.482269 0.000000 14 H 1.100038 3.368263 5.258996 0.000000 15 O 1.521316 3.996378 5.761302 2.078608 0.000000 16 O 3.017158 4.983154 6.290518 3.688839 1.703198 17 S 2.954981 5.307065 6.526038 3.167127 1.857458 18 H 1.107893 2.437085 4.753314 1.800923 2.114268 19 H 3.241889 5.092933 5.856152 2.935183 3.284595 16 17 18 19 16 O 0.000000 17 S 1.636128 0.000000 18 H 3.560376 3.852531 0.000000 19 H 3.826542 2.451496 4.344062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911765 -0.875106 0.358687 2 6 0 1.684478 -1.463142 0.039398 3 6 0 0.582132 -0.670339 -0.311702 4 6 0 0.736746 0.746087 -0.321913 5 6 0 1.968109 1.323685 0.002635 6 6 0 3.056959 0.513648 0.336729 7 1 0 -0.714325 -2.414342 -0.337569 8 1 0 3.757625 -1.504556 0.630161 9 1 0 1.585576 -2.546421 0.068420 10 6 0 -0.699799 -1.363040 -0.692535 11 6 0 -0.436216 1.611098 -0.662942 12 1 0 2.081247 2.406260 -0.004083 13 1 0 4.015064 0.965573 0.584504 14 1 0 -0.671692 1.526887 -1.734176 15 8 0 -1.715743 1.160052 0.025370 16 8 0 -2.181944 0.220997 1.367649 17 16 0 -2.288084 -0.605812 -0.040198 18 1 0 -0.308066 2.679428 -0.398980 19 1 0 -0.779635 -1.405586 -1.799397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0612673 0.7261562 0.6058746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7144185120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.015543 -0.006649 0.004197 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503177448450E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184281 0.000193211 -0.000130955 2 6 0.001843055 0.000397327 -0.000024289 3 6 0.005231370 0.006254496 -0.002016847 4 6 0.013090207 -0.012181592 -0.006571179 5 6 0.001351280 -0.001658796 0.000742648 6 6 -0.000574270 -0.001297873 0.000221282 7 1 -0.001720029 0.001550168 0.001181762 8 1 0.000053365 -0.000143782 0.000027620 9 1 -0.000548131 -0.000252356 0.000004756 10 6 0.006896433 0.008516607 -0.011832125 11 6 0.034930071 0.000359078 -0.022270470 12 1 0.000192324 0.000342090 -0.000410408 13 1 -0.000236824 0.000207928 -0.000153776 14 1 0.001286445 0.002649236 0.001061436 15 8 -0.039495219 0.004133564 0.096186904 16 8 0.024232627 -0.078179487 -0.005050220 17 16 -0.048358069 0.072978156 -0.045809245 18 1 0.001634457 -0.006000661 -0.002079561 19 1 0.001375187 0.002132687 -0.003077333 ------------------------------------------------------------------- Cartesian Forces: Max 0.096186904 RMS 0.022870624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073701041 RMS 0.014906164 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.02D-02 DEPred=-1.79D-02 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5539D+00 Trust test= 1.68D+00 RLast= 5.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00582 0.00820 0.01275 0.01492 0.01662 Eigenvalues --- 0.01904 0.02077 0.02088 0.02106 0.02117 Eigenvalues --- 0.02119 0.02129 0.03319 0.05408 0.06035 Eigenvalues --- 0.06754 0.08089 0.10637 0.11308 0.12026 Eigenvalues --- 0.12637 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17378 0.21998 0.22069 0.22605 0.23166 Eigenvalues --- 0.24456 0.25119 0.26410 0.31869 0.32316 Eigenvalues --- 0.32680 0.32966 0.33033 0.33406 0.34871 Eigenvalues --- 0.34898 0.34993 0.35002 0.39108 0.39775 Eigenvalues --- 0.41532 0.44258 0.45398 0.45858 0.46193 Eigenvalues --- 0.66549 RFO step: Lambda=-8.89021134D-02 EMin= 5.81952080D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10485697 RMS(Int)= 0.06952878 Iteration 2 RMS(Cart)= 0.04015623 RMS(Int)= 0.04167883 Iteration 3 RMS(Cart)= 0.01819472 RMS(Int)= 0.02233825 Iteration 4 RMS(Cart)= 0.01817582 RMS(Int)= 0.00740399 Iteration 5 RMS(Cart)= 0.00110469 RMS(Int)= 0.00730404 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00730404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64154 -0.00014 -0.00169 0.00351 0.00225 2.64379 R2 2.63899 -0.00103 -0.00378 -0.00176 -0.00393 2.63507 R3 2.05744 0.00004 0.00007 -0.00032 -0.00025 2.05719 R4 2.65032 -0.00041 -0.00446 0.00249 -0.00316 2.64716 R5 2.05635 0.00018 0.00084 0.00089 0.00174 2.05808 R6 2.69263 -0.01205 -0.00130 -0.00087 0.00017 2.69280 R7 2.84604 -0.01416 -0.01054 -0.00240 -0.01504 2.83100 R8 2.64238 -0.00043 -0.00277 0.00109 -0.00208 2.64030 R9 2.82853 -0.00314 -0.02614 0.01974 0.00032 2.82884 R10 2.64114 0.00148 0.00012 0.00374 0.00504 2.64618 R11 2.05695 0.00030 -0.00028 0.00047 0.00019 2.05714 R12 2.05589 0.00031 0.00073 0.00000 0.00073 2.05662 R13 2.09704 -0.00184 -0.00357 0.00659 0.00302 2.10006 R14 3.54624 -0.01801 -0.10231 -0.01508 -0.11712 3.42912 R15 2.09864 -0.00272 -0.00536 -0.01193 -0.01729 2.08135 R16 2.07877 0.00128 -0.01386 0.01145 -0.00241 2.07636 R17 2.87487 -0.06070 -0.03843 -0.05115 -0.09172 2.78315 R18 2.09361 -0.00565 -0.01244 -0.01217 -0.02461 2.06901 R19 3.51009 -0.00108 0.12147 0.23845 0.35509 3.86518 R20 3.09183 -0.04101 -0.31720 -0.44175 -0.75896 2.33288 A1 2.10138 -0.00206 -0.00443 -0.00210 -0.00617 2.09521 A2 2.08962 0.00088 0.00132 0.00020 0.00135 2.09097 A3 2.09218 0.00119 0.00311 0.00190 0.00482 2.09700 A4 2.10537 -0.00077 0.00621 0.00041 0.00405 2.10941 A5 2.08574 -0.00021 -0.00485 -0.00318 -0.00684 2.07890 A6 2.09206 0.00097 -0.00138 0.00276 0.00263 2.09470 A7 2.06967 0.00419 -0.00076 0.00291 0.00544 2.07511 A8 2.06273 0.00363 -0.02620 -0.00087 -0.01633 2.04640 A9 2.15049 -0.00788 0.02742 -0.00266 0.01069 2.16118 A10 2.09962 -0.00168 -0.00512 -0.00456 -0.01123 2.08840 A11 2.08413 0.00116 0.02219 0.01659 0.03255 2.11667 A12 2.09933 0.00059 -0.01419 -0.01201 -0.02352 2.07580 A13 2.09687 0.00105 0.00588 0.00352 0.00844 2.10531 A14 2.09547 -0.00073 -0.00367 -0.00083 -0.00406 2.09141 A15 2.09085 -0.00033 -0.00217 -0.00269 -0.00444 2.08641 A16 2.09338 -0.00068 -0.00159 -0.00002 -0.00052 2.09287 A17 2.09564 0.00044 0.00118 0.00108 0.00166 2.09730 A18 2.09415 0.00025 0.00050 -0.00105 -0.00116 2.09299 A19 1.94550 0.00458 -0.02290 0.02503 0.00606 1.95155 A20 2.03411 0.00431 -0.07430 0.01148 -0.08813 1.94599 A21 1.90799 -0.00695 0.07121 -0.04232 0.03179 1.93977 A22 1.83382 -0.00855 -0.03915 -0.00791 -0.04765 1.78617 A23 1.85623 0.00120 0.03710 -0.00208 0.03342 1.88965 A24 1.87662 0.00537 0.04008 0.01619 0.06826 1.94488 A25 1.92344 0.00343 -0.01949 0.00945 -0.01224 1.91121 A26 1.96565 -0.01248 -0.01867 -0.01164 -0.03642 1.92923 A27 1.99582 0.00414 0.05072 -0.00542 0.04686 2.04268 A28 1.81096 0.00377 -0.06648 0.02459 -0.04791 1.76305 A29 1.90773 -0.00105 0.01609 0.00292 0.01852 1.92625 A30 1.84979 0.00216 0.03140 -0.01766 0.02071 1.87049 A31 2.12357 0.02737 0.06530 -0.02258 0.00637 2.12994 A32 1.70630 -0.02309 0.01100 -0.03185 -0.05308 1.65323 A33 2.03546 0.00745 -0.12354 0.23486 0.09690 2.13236 A34 1.01126 0.07370 0.13102 0.30541 0.43637 1.44763 D1 0.00359 -0.00116 -0.00665 -0.00455 -0.01070 -0.00711 D2 -3.13362 0.00081 0.00596 -0.00275 0.00496 -3.12867 D3 3.14054 -0.00141 -0.00625 -0.00422 -0.01093 3.12961 D4 0.00333 0.00056 0.00637 -0.00241 0.00472 0.00805 D5 0.00753 -0.00155 -0.00443 -0.00462 -0.01003 -0.00250 D6 -3.13975 0.00015 0.00759 -0.00290 0.00401 -3.13574 D7 -3.12942 -0.00130 -0.00483 -0.00495 -0.00978 -3.13920 D8 0.00649 0.00040 0.00719 -0.00324 0.00425 0.01075 D9 -0.01146 0.00405 0.00784 0.01485 0.02439 0.01293 D10 3.10456 0.00139 0.02518 -0.01136 0.01726 3.12182 D11 3.12574 0.00208 -0.00482 0.01303 0.00858 3.13431 D12 -0.04143 -0.00058 0.01252 -0.01318 0.00144 -0.03999 D13 0.00850 -0.00442 0.00179 -0.01643 -0.01783 -0.00932 D14 -3.11701 -0.00961 -0.08500 -0.01732 -0.10770 3.05847 D15 -3.10614 -0.00180 -0.01534 0.01115 -0.00977 -3.11591 D16 0.05153 -0.00700 -0.10212 0.01026 -0.09964 -0.04811 D17 0.32169 -0.00771 0.00959 -0.03989 -0.03236 0.28933 D18 2.42627 -0.01227 -0.12480 -0.02158 -0.14910 2.27717 D19 -1.72541 -0.00759 -0.06593 -0.02591 -0.09919 -1.82460 D20 -2.84675 -0.01031 0.02714 -0.06731 -0.03999 -2.88674 D21 -0.74217 -0.01486 -0.10725 -0.04900 -0.15673 -0.89890 D22 1.38934 -0.01019 -0.04838 -0.05333 -0.10682 1.28252 D23 0.00237 0.00185 -0.01275 0.00765 -0.00241 -0.00004 D24 -3.13904 -0.00004 -0.02500 0.00947 -0.01411 3.13004 D25 3.12774 0.00710 0.07605 0.00881 0.08587 -3.06957 D26 -0.01367 0.00521 0.06380 0.01063 0.07418 0.06051 D27 -1.24461 0.00385 0.14017 -0.00052 0.13775 -1.10686 D28 0.76843 0.00316 0.03188 0.02896 0.05217 0.82059 D29 2.88152 -0.00054 0.09695 -0.00780 0.08642 2.96794 D30 1.91306 -0.00132 0.05308 -0.00147 0.04840 1.96146 D31 -2.35709 -0.00201 -0.05521 0.02801 -0.03718 -2.39427 D32 -0.24400 -0.00571 0.00986 -0.00876 -0.00293 -0.24693 D33 -0.01044 0.00116 0.01404 0.00296 0.01646 0.00602 D34 3.13683 -0.00054 0.00203 0.00124 0.00245 3.13928 D35 3.13097 0.00305 0.02625 0.00115 0.02812 -3.12410 D36 -0.00495 0.00134 0.01424 -0.00058 0.01411 0.00916 D37 0.52084 0.02561 0.29467 0.03220 0.30971 0.83056 D38 -0.49030 -0.04478 0.11056 -0.26053 -0.15614 -0.64644 D39 2.68388 0.02771 0.17758 0.06609 0.23533 2.91920 D40 1.67273 -0.04268 -0.00653 -0.22664 -0.23053 1.44221 D41 -1.62700 0.02745 0.21923 0.06703 0.27900 -1.34801 D42 -2.63815 -0.04293 0.03513 -0.22571 -0.18685 -2.82500 D43 -0.87778 0.00329 0.27309 -0.01018 0.26344 -0.61434 D44 1.20200 0.00331 0.19640 0.01027 0.20576 1.40776 D45 -3.07231 0.00465 0.19903 0.01698 0.21354 -2.85877 D46 0.23329 -0.01148 -0.36870 -0.00158 -0.38592 -0.15263 D47 2.26891 0.00009 -0.55752 0.24892 -0.29429 1.97462 Item Value Threshold Converged? Maximum Force 0.073701 0.000450 NO RMS Force 0.014906 0.000300 NO Maximum Displacement 0.960793 0.001800 NO RMS Displacement 0.139452 0.001200 NO Predicted change in Energy=-1.136679D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447469 -0.765865 -0.414031 2 6 0 -2.154220 -1.287847 -0.302976 3 6 0 -1.048181 -0.441455 -0.152681 4 6 0 -1.260949 0.966483 -0.098148 5 6 0 -2.558090 1.474322 -0.206089 6 6 0 -3.650270 0.612935 -0.367319 7 1 0 0.279593 -2.149619 -0.342133 8 1 0 -4.293527 -1.438945 -0.541486 9 1 0 -2.011996 -2.366422 -0.353636 10 6 0 0.296377 -1.087641 -0.015147 11 6 0 -0.132140 1.913392 0.166506 12 1 0 -2.725017 2.548776 -0.153964 13 1 0 -4.656027 1.020823 -0.448046 14 1 0 0.274667 1.727862 1.170180 15 8 0 1.030085 1.579702 -0.674308 16 8 0 1.202884 0.013827 -2.288394 17 16 0 1.506916 -0.351794 -1.149144 18 1 0 -0.334976 2.980468 0.028840 19 1 0 0.648941 -1.053010 1.027728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399032 0.000000 3 C 2.435186 1.400818 0.000000 4 C 2.807434 2.433493 1.424968 0.000000 5 C 2.419230 2.793220 2.439853 1.397185 0.000000 6 C 1.394418 2.419768 2.815790 2.430289 1.400300 7 H 3.976296 2.582175 2.171796 3.484664 4.604769 8 H 1.088620 2.157858 3.417371 3.896044 3.407544 9 H 2.150817 1.089091 2.162133 3.426018 3.882178 10 C 3.778761 2.475551 1.498101 2.579065 3.840325 11 C 4.301959 3.815384 2.546825 1.496960 2.493359 12 H 3.402414 3.881712 3.428303 2.156447 1.088592 13 H 2.157319 3.407351 3.904107 3.413494 2.159987 14 H 4.752126 4.142968 2.864581 2.132246 3.159574 15 O 5.061415 4.301223 2.945565 2.440662 3.620128 16 O 5.074145 4.111738 3.136215 3.431501 4.540260 17 S 5.025711 3.872481 2.743992 3.240913 4.555033 18 H 4.890681 4.651694 3.500166 2.220290 2.695533 19 H 4.352206 3.111854 2.155826 2.998938 4.265531 6 7 8 9 10 6 C 0.000000 7 H 4.803765 0.000000 8 H 2.157388 4.632302 0.000000 9 H 3.400102 2.301850 2.469997 0.000000 10 C 4.311845 1.111305 4.633321 2.660534 0.000000 11 C 3.788587 4.115373 5.390413 4.703319 3.036910 12 H 2.156176 5.580143 4.302594 4.970658 4.729865 13 H 1.088319 5.867134 2.488091 4.298051 5.399938 14 H 4.360286 4.161968 5.816086 4.930923 3.054919 15 O 4.789008 3.818561 6.121332 4.992892 2.843859 16 O 5.253814 3.053014 5.947501 4.443459 2.683773 17 S 5.304575 2.321586 5.932645 4.132105 1.814614 18 H 4.093082 5.180068 5.960419 5.616752 4.117044 19 H 4.817130 1.793179 5.199939 3.273195 1.101404 11 12 13 14 15 11 C 0.000000 12 H 2.688758 0.000000 13 H 4.651871 2.479904 0.000000 14 H 1.098761 3.380142 5.237395 0.000000 15 O 1.472781 3.912882 5.717990 1.998685 0.000000 16 O 3.378931 5.139082 6.223163 3.970043 2.255459 17 S 3.090066 5.226179 6.352754 3.350026 2.045364 18 H 1.094872 2.435584 4.768554 1.800928 2.078450 19 H 3.186115 5.074727 5.883994 2.809559 3.158064 16 17 18 19 16 O 0.000000 17 S 1.234506 0.000000 18 H 4.066392 3.985496 0.000000 19 H 3.527274 2.442662 4.270224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796041 -1.024960 0.249735 2 6 0 1.545070 -1.478770 -0.182028 3 6 0 0.495852 -0.580283 -0.414738 4 6 0 0.725950 0.812410 -0.219818 5 6 0 1.981235 1.252537 0.207586 6 6 0 3.014618 0.338155 0.446052 7 1 0 -0.856481 -2.249018 -0.736011 8 1 0 3.596010 -1.739393 0.436091 9 1 0 1.387446 -2.547684 -0.318758 10 6 0 -0.801254 -1.151310 -0.900282 11 6 0 -0.322606 1.827476 -0.553071 12 1 0 2.163343 2.316694 0.347010 13 1 0 3.988607 0.693812 0.776646 14 1 0 -0.528006 1.802030 -1.632163 15 8 0 -1.628604 1.419184 -0.008323 16 8 0 -2.123803 -0.353980 1.294660 17 16 0 -2.203422 -0.541886 0.077139 18 1 0 -0.142217 2.855926 -0.223684 19 1 0 -0.944140 -0.955352 -1.974654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532808 0.7667428 0.6257811 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 343.0816717967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997133 -0.074271 -0.001950 0.014327 Ang= -8.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.287258281351E-01 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170135 -0.000169662 -0.000521747 2 6 -0.001609965 -0.000400454 -0.003192169 3 6 -0.000741318 0.005170954 0.003048821 4 6 0.000271233 -0.010092790 0.001889367 5 6 -0.002193362 -0.002326322 -0.000439962 6 6 -0.000074740 0.000756150 0.000467278 7 1 -0.004704551 -0.001926428 0.007979578 8 1 0.000117767 0.000037742 0.000310887 9 1 -0.000329309 0.000288005 0.000780007 10 6 0.001550354 0.001987892 -0.012904249 11 6 0.048381224 -0.030650221 -0.018751686 12 1 -0.000017308 0.000571305 -0.000843406 13 1 0.000120518 0.000149776 -0.000294376 14 1 -0.004109180 0.004549277 0.010604361 15 8 -0.014429771 -0.024083054 0.019428784 16 8 -0.062237463 0.058024467 -0.287218123 17 16 0.038940808 -0.002027009 0.285881829 18 1 0.000478958 -0.001070191 -0.005888114 19 1 0.000756240 0.001210562 -0.000337078 ------------------------------------------------------------------- Cartesian Forces: Max 0.287218123 RMS 0.055944877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.297568760 RMS 0.030824421 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.16D-02 DEPred=-1.14D-01 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.35D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.01260 0.01288 0.01658 0.01709 Eigenvalues --- 0.01942 0.02074 0.02088 0.02106 0.02117 Eigenvalues --- 0.02119 0.02129 0.05160 0.06132 0.06590 Eigenvalues --- 0.07571 0.09229 0.09827 0.11728 0.12351 Eigenvalues --- 0.13091 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.20531 0.22000 0.22396 0.22871 0.23663 Eigenvalues --- 0.24190 0.24720 0.31397 0.32298 0.32580 Eigenvalues --- 0.32887 0.33032 0.33322 0.34871 0.34897 Eigenvalues --- 0.34993 0.35002 0.36765 0.39694 0.41499 Eigenvalues --- 0.44147 0.44936 0.45557 0.45957 0.46195 Eigenvalues --- 0.54839 RFO step: Lambda=-9.48370564D-02 EMin= 4.26129347D-03 Quartic linear search produced a step of -0.36275. Iteration 1 RMS(Cart)= 0.05186052 RMS(Int)= 0.02950917 Iteration 2 RMS(Cart)= 0.01838289 RMS(Int)= 0.00967190 Iteration 3 RMS(Cart)= 0.00864230 RMS(Int)= 0.00211258 Iteration 4 RMS(Cart)= 0.00001796 RMS(Int)= 0.00211254 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00211254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64379 -0.00019 -0.00081 -0.00042 -0.00134 2.64245 R2 2.63507 0.00007 0.00142 0.00006 0.00098 2.63605 R3 2.05719 -0.00015 0.00009 -0.00002 0.00007 2.05726 R4 2.64716 0.00173 0.00115 0.00221 0.00375 2.65091 R5 2.05808 -0.00036 -0.00063 0.00089 0.00026 2.05834 R6 2.69280 -0.01769 -0.00006 -0.02427 -0.02456 2.66823 R7 2.83100 -0.01038 0.00546 -0.03331 -0.02652 2.80448 R8 2.64030 0.00199 0.00075 0.00318 0.00404 2.64434 R9 2.82884 0.00443 -0.00012 0.01614 0.01376 2.84261 R10 2.64618 -0.00034 -0.00183 0.00142 -0.00080 2.64539 R11 2.05714 0.00053 -0.00007 0.00131 0.00124 2.05839 R12 2.05662 -0.00003 -0.00027 0.00063 0.00036 2.05699 R13 2.10006 -0.00044 -0.00110 0.00081 -0.00029 2.09977 R14 3.42912 0.00102 0.04248 -0.07971 -0.03804 3.39108 R15 2.08135 -0.00004 0.00627 -0.00911 -0.00284 2.07851 R16 2.07636 0.00740 0.00088 0.01225 0.01313 2.08949 R17 2.78315 -0.04143 0.03327 -0.14023 -0.10602 2.67714 R18 2.06901 -0.00039 0.00893 -0.01339 -0.00447 2.06454 R19 3.86518 -0.04693 -0.12881 0.08475 -0.04278 3.82240 R20 2.33288 0.29757 0.27531 0.23559 0.51090 2.84378 A1 2.09521 -0.00162 0.00224 -0.00621 -0.00403 2.09118 A2 2.09097 0.00075 -0.00049 0.00228 0.00182 2.09278 A3 2.09700 0.00086 -0.00175 0.00393 0.00221 2.09921 A4 2.10941 -0.00180 -0.00147 -0.00169 -0.00226 2.10715 A5 2.07890 0.00069 0.00248 -0.00186 0.00021 2.07911 A6 2.09470 0.00111 -0.00095 0.00344 0.00205 2.09675 A7 2.07511 0.00444 -0.00197 0.01275 0.00961 2.08472 A8 2.04640 0.01020 0.00592 0.01413 0.01640 2.06280 A9 2.16118 -0.01465 -0.00388 -0.02692 -0.02599 2.13519 A10 2.08840 -0.00032 0.00407 -0.01064 -0.00608 2.08231 A11 2.11667 -0.00392 -0.01181 0.02121 0.01091 2.12759 A12 2.07580 0.00422 0.00853 -0.01296 -0.00515 2.07065 A13 2.10531 0.00036 -0.00306 0.00693 0.00416 2.10946 A14 2.09141 -0.00015 0.00147 -0.00333 -0.00199 2.08942 A15 2.08641 -0.00021 0.00161 -0.00362 -0.00214 2.08427 A16 2.09287 -0.00107 0.00019 -0.00127 -0.00141 2.09146 A17 2.09730 0.00070 -0.00060 0.00162 0.00120 2.09850 A18 2.09299 0.00037 0.00042 -0.00039 0.00021 2.09320 A19 1.95155 -0.00201 -0.00220 0.00770 0.00396 1.95552 A20 1.94599 0.00111 0.03197 -0.07184 -0.03363 1.91235 A21 1.93977 -0.00163 -0.01153 0.01537 0.00388 1.94365 A22 1.78617 0.00599 0.01729 0.00387 0.02201 1.80818 A23 1.88965 -0.00162 -0.01212 0.00586 -0.00599 1.88366 A24 1.94488 -0.00143 -0.02476 0.04054 0.01169 1.95658 A25 1.91121 -0.00091 0.00444 0.00641 0.01100 1.92221 A26 1.92923 0.01002 0.01321 -0.01186 0.00186 1.93110 A27 2.04268 -0.00541 -0.01700 0.00265 -0.01438 2.02830 A28 1.76305 0.00817 0.01738 0.01138 0.03071 1.79376 A29 1.92625 0.00029 -0.00672 0.00471 -0.00175 1.92450 A30 1.87049 -0.01017 -0.00751 -0.01259 -0.02226 1.84824 A31 2.12994 -0.00171 -0.00231 -0.03144 -0.02502 2.10492 A32 1.65323 -0.00008 0.01925 -0.00309 0.02476 1.67799 A33 2.13236 0.00552 -0.03515 -0.06172 -0.09606 2.03630 A34 1.44763 0.02442 -0.15829 0.21697 0.06630 1.51393 D1 -0.00711 -0.00013 0.00388 -0.00395 -0.00014 -0.00725 D2 -3.12867 -0.00036 -0.00180 0.00206 -0.00036 -3.12902 D3 3.12961 0.00002 0.00396 -0.00446 -0.00024 3.12937 D4 0.00805 -0.00020 -0.00171 0.00155 -0.00046 0.00759 D5 -0.00250 -0.00021 0.00364 -0.00504 -0.00097 -0.00347 D6 -3.13574 -0.00017 -0.00145 -0.00032 -0.00158 -3.13732 D7 -3.13920 -0.00037 0.00355 -0.00452 -0.00087 -3.14007 D8 0.01075 -0.00033 -0.00154 0.00020 -0.00148 0.00927 D9 0.01293 0.00055 -0.00885 0.01099 0.00128 0.01421 D10 3.12182 -0.00015 -0.00626 0.00909 0.00160 3.12342 D11 3.13431 0.00077 -0.00311 0.00486 0.00147 3.13579 D12 -0.03999 0.00007 -0.00052 0.00296 0.00180 -0.03819 D13 -0.00932 -0.00054 0.00647 -0.00892 -0.00111 -0.01044 D14 3.05847 -0.00062 0.03907 -0.04764 -0.00636 3.05212 D15 -3.11591 -0.00032 0.00354 -0.00777 -0.00234 -3.11825 D16 -0.04811 -0.00040 0.03614 -0.04650 -0.00758 -0.05569 D17 0.28933 -0.00604 0.01174 -0.03008 -0.01732 0.27201 D18 2.27717 0.00084 0.05409 -0.06461 -0.00840 2.26877 D19 -1.82460 -0.00143 0.03598 -0.05370 -0.01511 -1.83971 D20 -2.88674 -0.00634 0.01451 -0.03122 -0.01622 -2.90295 D21 -0.89890 0.00053 0.05685 -0.06575 -0.00730 -0.90620 D22 1.28252 -0.00174 0.03875 -0.05484 -0.01401 1.26851 D23 -0.00004 0.00015 0.00088 0.00000 -0.00009 -0.00013 D24 3.13004 0.00046 0.00512 -0.00258 0.00214 3.13218 D25 -3.06957 0.00057 -0.03115 0.03637 0.00430 -3.06527 D26 0.06051 0.00088 -0.02691 0.03379 0.00653 0.06704 D27 -1.10686 -0.00535 -0.04997 0.04306 -0.00631 -1.11317 D28 0.82059 0.00904 -0.01892 0.05383 0.03744 0.85804 D29 2.96794 -0.00051 -0.03135 0.02859 -0.00191 2.96603 D30 1.96146 -0.00561 -0.01756 0.00469 -0.01156 1.94989 D31 -2.39427 0.00878 0.01349 0.01546 0.03219 -2.36208 D32 -0.24693 -0.00078 0.00106 -0.00978 -0.00716 -0.25409 D33 0.00602 0.00022 -0.00597 0.00702 0.00113 0.00715 D34 3.13928 0.00018 -0.00089 0.00232 0.00174 3.14103 D35 -3.12410 -0.00009 -0.01020 0.00960 -0.00110 -3.12519 D36 0.00916 -0.00013 -0.00512 0.00490 -0.00048 0.00868 D37 0.83056 0.01195 -0.11235 0.15098 0.04287 0.87342 D38 -0.64644 -0.01699 0.05664 -0.10201 -0.04102 -0.68746 D39 2.91920 0.01359 -0.08536 0.12805 0.04378 2.96298 D40 1.44221 -0.01535 0.08362 -0.12493 -0.04011 1.40210 D41 -1.34801 0.01433 -0.10121 0.15434 0.05425 -1.29375 D42 -2.82500 -0.01461 0.06778 -0.09865 -0.02963 -2.85464 D43 -0.61434 -0.00387 -0.09556 0.09714 0.00230 -0.61204 D44 1.40776 0.00325 -0.07464 0.10553 0.03192 1.43968 D45 -2.85877 0.00343 -0.07746 0.11113 0.03483 -2.82394 D46 -0.15263 -0.00273 0.13999 -0.17179 -0.02856 -0.18119 D47 1.97462 0.00333 0.10675 -0.22929 -0.12264 1.85197 Item Value Threshold Converged? Maximum Force 0.297569 0.000450 NO RMS Force 0.030824 0.000300 NO Maximum Displacement 0.490451 0.001800 NO RMS Displacement 0.071797 0.001200 NO Predicted change in Energy=-1.000338D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.431610 -0.770396 -0.437558 2 6 0 -2.143801 -1.298197 -0.302362 3 6 0 -1.036502 -0.453089 -0.136436 4 6 0 -1.231020 0.944607 -0.088838 5 6 0 -2.524851 1.461004 -0.220899 6 6 0 -3.622669 0.610854 -0.398941 7 1 0 0.304621 -2.143048 -0.278855 8 1 0 -4.280026 -1.438149 -0.577090 9 1 0 -2.006054 -2.377795 -0.346037 10 6 0 0.301556 -1.074315 0.025209 11 6 0 -0.101372 1.895048 0.199782 12 1 0 -2.683610 2.537702 -0.176344 13 1 0 -4.622662 1.028891 -0.499501 14 1 0 0.288312 1.724351 1.220369 15 8 0 1.018872 1.601897 -0.616367 16 8 0 0.943348 0.017649 -2.485725 17 16 0 1.460766 -0.309018 -1.110889 18 1 0 -0.312724 2.956112 0.047969 19 1 0 0.646027 -1.018116 1.068265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398322 0.000000 3 C 2.434728 1.402801 0.000000 4 C 2.811661 2.430829 1.411969 0.000000 5 C 2.418327 2.786580 2.426122 1.399323 0.000000 6 C 1.394936 2.416786 2.808762 2.434654 1.399879 7 H 3.983564 2.590192 2.162142 3.453681 4.582408 8 H 1.088656 2.158360 3.418328 3.900302 3.407727 9 H 2.150422 1.089226 2.165285 3.421284 3.875718 10 C 3.773996 2.477337 1.484065 2.537290 3.804863 11 C 4.312920 3.823674 2.549756 1.504242 2.497722 12 H 3.401654 3.875745 3.414584 2.157690 1.089251 13 H 2.158675 3.405724 3.897259 3.417453 2.159897 14 H 4.776014 4.167695 2.887438 2.151836 3.171828 15 O 5.046439 4.302517 2.945821 2.402568 3.568504 16 O 4.894514 4.003626 3.108144 3.366333 4.386470 17 S 4.959999 3.824277 2.684523 3.140362 4.450865 18 H 4.883652 4.644860 3.490059 2.215432 2.683495 19 H 4.353848 3.120930 2.145103 2.952029 4.226399 6 7 8 9 10 6 C 0.000000 7 H 4.798125 0.000000 8 H 2.159229 4.648098 0.000000 9 H 3.398274 2.323540 2.471289 0.000000 10 C 4.291764 1.111151 4.635303 2.676182 0.000000 11 C 3.795676 4.086581 5.401378 4.709874 3.001656 12 H 2.155023 5.554229 4.303084 4.964875 4.690256 13 H 1.088510 5.864129 2.491929 4.298337 5.380216 14 H 4.376964 4.147857 5.839690 4.954326 3.043207 15 O 4.751142 3.827361 6.109153 5.006117 2.843989 16 O 5.055203 3.153865 5.748554 4.360665 2.812308 17 S 5.214820 2.322202 5.875081 4.108976 1.794482 18 H 4.081140 5.146782 5.953127 5.610096 4.077033 19 H 4.798751 1.787950 5.210530 3.298865 1.099902 11 12 13 14 15 11 C 0.000000 12 H 2.687458 0.000000 13 H 4.656317 2.478076 0.000000 14 H 1.105708 3.382998 5.249694 0.000000 15 O 1.416680 3.844181 5.671764 1.980483 0.000000 16 O 3.439188 4.983847 5.995680 4.132437 2.451540 17 S 3.002672 5.114005 6.258746 3.308172 2.022726 18 H 1.092508 2.417951 4.752839 1.803608 2.012061 19 H 3.130398 5.027860 5.865767 2.769877 3.137111 16 17 18 19 16 O 0.000000 17 S 1.504862 0.000000 18 H 4.078221 3.892209 0.000000 19 H 3.713766 2.432145 4.213632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777644 -0.987840 0.226039 2 6 0 1.543549 -1.458216 -0.233373 3 6 0 0.477596 -0.574141 -0.456996 4 6 0 0.662380 0.807278 -0.230740 5 6 0 1.903100 1.266816 0.224830 6 6 0 2.957531 0.375935 0.457566 7 1 0 -0.848084 -2.235416 -0.853977 8 1 0 3.592284 -1.687241 0.405963 9 1 0 1.411810 -2.526666 -0.399125 10 6 0 -0.799906 -1.131092 -0.967136 11 6 0 -0.403760 1.816249 -0.559478 12 1 0 2.055676 2.332113 0.393145 13 1 0 3.916551 0.750006 0.811408 14 1 0 -0.594123 1.827683 -1.648616 15 8 0 -1.653454 1.413775 -0.027255 16 8 0 -1.911135 -0.463256 1.528508 17 16 0 -2.159129 -0.543337 0.046383 18 1 0 -0.236019 2.832041 -0.193958 19 1 0 -0.944124 -0.893216 -2.031278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8652569 0.7853850 0.6501381 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 342.6191816482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.008374 -0.007416 -0.008949 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334234822279E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-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 6 0.001126606 -0.001274641 -0.000331960 2 6 -0.002374329 -0.000650859 -0.003198462 3 6 -0.008894991 0.001839253 0.003403200 4 6 -0.006495328 0.000521469 0.005583450 5 6 -0.003420143 -0.000917881 -0.000695462 6 6 0.000972387 0.002362145 0.000554698 7 1 -0.003786364 -0.003872600 0.006805971 8 1 0.000067606 0.000062372 0.000252941 9 1 0.000028426 0.000356987 0.000626807 10 6 0.004464234 -0.002199232 -0.015726254 11 6 0.022111816 -0.029035669 -0.002578882 12 1 -0.000017731 0.000422039 -0.000810162 13 1 0.000084053 0.000104283 -0.000301214 14 1 -0.006656473 0.004009011 0.009330633 15 8 0.020280246 -0.046171126 -0.013681459 16 8 0.017506697 -0.027306783 0.038812312 17 16 -0.035727684 0.096911198 -0.025966351 18 1 -0.001875893 0.003719427 -0.004041923 19 1 0.002606865 0.001120606 0.001962118 ------------------------------------------------------------------- Cartesian Forces: Max 0.096911198 RMS 0.018121963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062363370 RMS 0.009077900 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.21D-02 DEPred=-1.00D-01 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 1.4270D+00 1.7232D+00 Trust test= 6.21D-01 RLast= 5.74D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01268 0.01289 0.01656 0.01726 Eigenvalues --- 0.01922 0.02074 0.02088 0.02106 0.02117 Eigenvalues --- 0.02119 0.02129 0.05297 0.06371 0.06669 Eigenvalues --- 0.07603 0.09085 0.09588 0.11749 0.12210 Eigenvalues --- 0.12977 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.20464 0.22000 0.22373 0.22842 0.23289 Eigenvalues --- 0.24075 0.24668 0.31249 0.32294 0.32544 Eigenvalues --- 0.32859 0.33032 0.33266 0.34871 0.34898 Eigenvalues --- 0.34993 0.35002 0.36753 0.39662 0.41482 Eigenvalues --- 0.44230 0.45177 0.45807 0.46190 0.49297 Eigenvalues --- 0.70872 RFO step: Lambda=-1.92274447D-02 EMin= 3.13920812D-03 Quartic linear search produced a step of -0.13016. Iteration 1 RMS(Cart)= 0.06503874 RMS(Int)= 0.00611007 Iteration 2 RMS(Cart)= 0.00589734 RMS(Int)= 0.00111113 Iteration 3 RMS(Cart)= 0.00003734 RMS(Int)= 0.00111074 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00111074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64245 -0.00037 0.00017 -0.00204 -0.00188 2.64057 R2 2.63605 0.00228 -0.00013 0.00514 0.00494 2.64098 R3 2.05726 -0.00012 -0.00001 -0.00009 -0.00009 2.05717 R4 2.65091 0.00106 -0.00049 0.00315 0.00272 2.65363 R5 2.05834 -0.00038 -0.00003 -0.00052 -0.00056 2.05778 R6 2.66823 -0.00896 0.00320 -0.02319 -0.01968 2.64855 R7 2.80448 0.00324 0.00345 -0.00196 0.00205 2.80653 R8 2.64434 0.00189 -0.00053 0.00484 0.00432 2.64866 R9 2.84261 0.00315 -0.00179 0.01095 0.00882 2.85142 R10 2.64539 -0.00127 0.00010 -0.00341 -0.00337 2.64202 R11 2.05839 0.00039 -0.00016 0.00148 0.00132 2.05971 R12 2.05699 -0.00001 -0.00005 0.00036 0.00031 2.05730 R13 2.09977 0.00185 0.00004 0.00312 0.00315 2.10292 R14 3.39108 0.00469 0.00495 -0.01958 -0.01498 3.37610 R15 2.07851 0.00273 0.00037 0.00627 0.00663 2.08515 R16 2.08949 0.00565 -0.00171 0.01643 0.01472 2.10421 R17 2.67714 -0.00117 0.01380 -0.06546 -0.05152 2.62562 R18 2.06454 0.00454 0.00058 0.00892 0.00950 2.07404 R19 3.82240 -0.06236 0.00557 -0.17415 -0.16868 3.65371 R20 2.84378 -0.04741 -0.06650 0.00452 -0.06198 2.78180 A1 2.09118 -0.00008 0.00052 -0.00045 0.00010 2.09128 A2 2.09278 0.00004 -0.00024 0.00024 -0.00001 2.09278 A3 2.09921 0.00004 -0.00029 0.00020 -0.00009 2.09911 A4 2.10715 -0.00220 0.00029 -0.00630 -0.00585 2.10130 A5 2.07911 0.00125 -0.00003 0.00395 0.00384 2.08295 A6 2.09675 0.00096 -0.00027 0.00245 0.00210 2.09885 A7 2.08472 0.00271 -0.00125 0.00890 0.00739 2.09211 A8 2.06280 0.01018 -0.00213 0.03265 0.02985 2.09265 A9 2.13519 -0.01287 0.00338 -0.04115 -0.03693 2.09827 A10 2.08231 0.00099 0.00079 0.00005 0.00089 2.08321 A11 2.12759 -0.00703 -0.00142 -0.01301 -0.01454 2.11304 A12 2.07065 0.00611 0.00067 0.01452 0.01502 2.08567 A13 2.10946 -0.00131 -0.00054 -0.00218 -0.00267 2.10679 A14 2.08942 0.00072 0.00026 0.00122 0.00144 2.09086 A15 2.08427 0.00059 0.00028 0.00103 0.00127 2.08554 A16 2.09146 -0.00011 0.00018 0.00000 0.00015 2.09161 A17 2.09850 0.00016 -0.00016 0.00054 0.00039 2.09889 A18 2.09320 -0.00005 -0.00003 -0.00050 -0.00052 2.09269 A19 1.95552 -0.00234 -0.00052 -0.00147 -0.00255 1.95296 A20 1.91235 0.00293 0.00438 -0.01934 -0.01480 1.89755 A21 1.94365 -0.00074 -0.00050 0.00129 0.00092 1.94457 A22 1.80818 0.00639 -0.00287 0.05339 0.05096 1.85914 A23 1.88366 -0.00156 0.00078 -0.02121 -0.02035 1.86331 A24 1.95658 -0.00442 -0.00152 -0.00957 -0.01169 1.94488 A25 1.92221 -0.00227 -0.00143 -0.00076 -0.00498 1.91722 A26 1.93110 0.01157 -0.00024 0.03547 0.03361 1.96470 A27 2.02830 -0.00755 0.00187 -0.04574 -0.04384 1.98447 A28 1.79376 0.00718 -0.00400 0.08947 0.08464 1.87840 A29 1.92450 0.00037 0.00023 -0.01427 -0.01416 1.91034 A30 1.84824 -0.00742 0.00290 -0.04821 -0.04506 1.80317 A31 2.10492 -0.00548 0.00326 -0.05321 -0.05028 2.05464 A32 1.67799 0.00639 -0.00322 0.05927 0.05681 1.73480 A33 2.03630 -0.00574 0.01250 -0.20331 -0.19121 1.84509 A34 1.51393 0.01496 -0.00863 0.03531 0.03475 1.54868 D1 -0.00725 0.00017 0.00002 0.00455 0.00466 -0.00258 D2 -3.12902 -0.00009 0.00005 -0.00113 -0.00111 -3.13014 D3 3.12937 0.00014 0.00003 0.00362 0.00375 3.13312 D4 0.00759 -0.00012 0.00006 -0.00206 -0.00203 0.00556 D5 -0.00347 -0.00011 0.00013 -0.00178 -0.00156 -0.00503 D6 -3.13732 -0.00036 0.00021 -0.00741 -0.00723 3.13863 D7 -3.14007 -0.00007 0.00011 -0.00085 -0.00064 -3.14071 D8 0.00927 -0.00033 0.00019 -0.00648 -0.00631 0.00295 D9 0.01421 0.00001 -0.00017 -0.00259 -0.00306 0.01115 D10 3.12342 0.00032 -0.00021 0.01033 0.01013 3.13355 D11 3.13579 0.00027 -0.00019 0.00316 0.00279 3.13858 D12 -0.03819 0.00058 -0.00023 0.01609 0.01598 -0.02221 D13 -0.01044 -0.00021 0.00014 -0.00198 -0.00154 -0.01197 D14 3.05212 0.00128 0.00083 0.02201 0.02308 3.07520 D15 -3.11825 -0.00099 0.00030 -0.01694 -0.01606 -3.13431 D16 -0.05569 0.00050 0.00099 0.00706 0.00856 -0.04714 D17 0.27201 -0.00503 0.00225 -0.04570 -0.04305 0.22896 D18 2.26877 0.00322 0.00109 0.00699 0.00877 2.27754 D19 -1.83971 -0.00086 0.00197 -0.01832 -0.01591 -1.85562 D20 -2.90295 -0.00439 0.00211 -0.03135 -0.02894 -2.93189 D21 -0.90620 0.00386 0.00095 0.02134 0.02288 -0.88331 D22 1.26851 -0.00023 0.00182 -0.00396 -0.00180 1.26671 D23 -0.00013 0.00024 0.00001 0.00464 0.00455 0.00441 D24 3.13218 0.00072 -0.00028 0.01408 0.01382 -3.13718 D25 -3.06527 -0.00062 -0.00056 -0.01734 -0.01835 -3.08362 D26 0.06704 -0.00013 -0.00085 -0.00790 -0.00907 0.05797 D27 -1.11317 -0.00797 0.00082 -0.07199 -0.07083 -1.18400 D28 0.85804 0.00586 -0.00487 0.05519 0.05077 0.90881 D29 2.96603 -0.00032 0.00025 -0.01428 -0.01425 2.95178 D30 1.94989 -0.00670 0.00151 -0.04877 -0.04680 1.90310 D31 -2.36208 0.00713 -0.00419 0.07841 0.07481 -2.28727 D32 -0.25409 0.00094 0.00093 0.00894 0.00979 -0.24430 D33 0.00715 -0.00009 -0.00015 -0.00279 -0.00303 0.00412 D34 3.14103 0.00017 -0.00023 0.00282 0.00263 -3.13953 D35 -3.12519 -0.00057 0.00014 -0.01221 -0.01228 -3.13747 D36 0.00868 -0.00031 0.00006 -0.00660 -0.00662 0.00206 D37 0.87342 0.00782 -0.00558 0.01192 0.00479 0.87821 D38 -0.68746 -0.01160 0.00534 -0.03660 -0.02841 -0.71587 D39 2.96298 0.01001 -0.00570 0.03012 0.02266 2.98564 D40 1.40210 -0.00941 0.00522 -0.01840 -0.01054 1.39156 D41 -1.29375 0.00975 -0.00706 0.03117 0.02213 -1.27163 D42 -2.85464 -0.00967 0.00386 -0.01736 -0.01107 -2.86571 D43 -0.61204 -0.00647 -0.00030 -0.06058 -0.06182 -0.67386 D44 1.43968 0.00004 -0.00415 0.00318 0.00159 1.44127 D45 -2.82394 0.00062 -0.00453 0.00664 0.00207 -2.82187 D46 -0.18119 0.00001 0.00372 0.03064 0.03448 -0.14671 D47 1.85197 -0.00446 0.01596 -0.17120 -0.15350 1.69847 Item Value Threshold Converged? Maximum Force 0.062363 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.474564 0.001800 NO RMS Displacement 0.063901 0.001200 NO Predicted change in Energy=-1.385589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.424527 -0.770323 -0.461160 2 6 0 -2.142284 -1.307769 -0.321393 3 6 0 -1.034546 -0.464476 -0.137895 4 6 0 -1.216208 0.924091 -0.081034 5 6 0 -2.505626 1.454831 -0.223260 6 6 0 -3.606466 0.614564 -0.415027 7 1 0 0.345362 -2.125209 -0.258538 8 1 0 -4.276627 -1.431040 -0.610964 9 1 0 -2.008019 -2.387327 -0.369317 10 6 0 0.322046 -1.047991 0.019712 11 6 0 -0.058387 1.850036 0.199820 12 1 0 -2.654538 2.533857 -0.184335 13 1 0 -4.601970 1.041057 -0.525886 14 1 0 0.293523 1.708565 1.246731 15 8 0 1.023183 1.621942 -0.641997 16 8 0 0.692220 -0.035770 -2.351333 17 16 0 1.439359 -0.211018 -1.095130 18 1 0 -0.290145 2.909636 0.032119 19 1 0 0.670252 -0.981664 1.064640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397330 0.000000 3 C 2.431060 1.404243 0.000000 4 C 2.809307 2.428289 1.401553 0.000000 5 C 2.419149 2.788119 2.419731 1.401610 0.000000 6 C 1.397549 2.418256 2.802838 2.433248 1.398096 7 H 4.011089 2.619263 2.162577 3.430487 4.576687 8 H 1.088606 2.157422 3.416011 3.897901 3.408080 9 H 2.151658 1.088930 2.167617 3.416952 3.876999 10 C 3.787499 2.501352 1.485151 2.503095 3.784030 11 C 4.316720 3.819165 2.534542 1.508908 2.514789 12 H 3.403987 3.878052 3.408303 2.161206 1.089949 13 H 2.161403 3.407178 3.891488 3.416864 2.158113 14 H 4.783897 4.182157 2.898804 2.158158 3.171828 15 O 5.053490 4.325064 2.973467 2.411752 3.557494 16 O 4.589109 3.711206 2.839862 3.117321 4.120292 17 S 4.936813 3.824878 2.664722 3.060866 4.370139 18 H 4.858989 4.619729 3.459432 2.193806 2.662712 19 H 4.374922 3.152426 2.149397 2.916025 4.204924 6 7 8 9 10 6 C 0.000000 7 H 4.811215 0.000000 8 H 2.161482 4.687095 0.000000 9 H 3.401246 2.370522 2.473755 0.000000 10 C 4.287925 1.112819 4.657497 2.715579 0.000000 11 C 3.807006 4.021900 5.405218 4.698960 2.928434 12 H 2.154779 5.541824 4.305067 4.966917 4.661687 13 H 1.088675 5.879865 2.494865 4.301967 5.376592 14 H 4.378150 4.119023 5.847600 4.968404 3.017447 15 O 4.743415 3.827222 6.116343 5.033565 2.838660 16 O 4.759298 2.977559 5.446568 4.092615 2.604511 17 S 5.157953 2.358144 5.864756 4.140958 1.786556 18 H 4.057744 5.083111 5.928496 5.583015 4.004715 19 H 4.798716 1.778778 5.242251 3.347425 1.103413 11 12 13 14 15 11 C 0.000000 12 H 2.712045 0.000000 13 H 4.671750 2.477418 0.000000 14 H 1.113498 3.379367 5.249152 0.000000 15 O 1.389416 3.816632 5.656258 2.026623 0.000000 16 O 3.260070 4.743380 5.702654 4.018423 2.404033 17 S 2.857986 5.012373 6.195917 3.237599 1.933462 18 H 1.097537 2.403834 4.732314 1.805138 1.958933 19 H 3.049156 4.997304 5.866643 2.722574 3.133039 16 17 18 19 16 O 0.000000 17 S 1.472065 0.000000 18 H 3.914243 3.741705 0.000000 19 H 3.544583 2.418682 4.138922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781686 -0.922336 0.192270 2 6 0 1.559442 -1.436406 -0.248618 3 6 0 0.466221 -0.582230 -0.465757 4 6 0 0.604145 0.796078 -0.252226 5 6 0 1.833310 1.303168 0.191087 6 6 0 2.918279 0.450469 0.415632 7 1 0 -0.853752 -2.248546 -0.862996 8 1 0 3.621655 -1.592755 0.365632 9 1 0 1.458482 -2.508588 -0.409865 10 6 0 -0.824774 -1.139073 -0.944224 11 6 0 -0.525682 1.748333 -0.558012 12 1 0 1.947274 2.373357 0.363412 13 1 0 3.866485 0.858259 0.761792 14 1 0 -0.697837 1.790152 -1.657326 15 8 0 -1.720412 1.368057 0.040724 16 8 0 -1.610962 -0.561371 1.470656 17 16 0 -2.137695 -0.519009 0.096708 18 1 0 -0.362816 2.763754 -0.174633 19 1 0 -1.001144 -0.893006 -2.005291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9269681 0.8162159 0.6721825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6725413081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.002180 -0.012748 -0.012663 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.491188520426E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463820 -0.000741375 -0.000100808 2 6 -0.001284206 -0.000934341 -0.001859640 3 6 -0.006584569 -0.004779937 0.003438260 4 6 -0.007019913 0.007001977 0.004659570 5 6 -0.001839938 0.000370718 -0.000497774 6 6 0.000836748 0.001599332 0.000510875 7 1 -0.002043285 -0.000962988 0.004006626 8 1 0.000054255 0.000221803 0.000128551 9 1 0.000333553 0.000576363 0.000252103 10 6 0.005384960 -0.007928745 0.003060672 11 6 -0.001412438 -0.012273837 0.008110757 12 1 0.000183825 -0.000125103 -0.000450446 13 1 0.000216350 -0.000216552 -0.000176504 14 1 -0.003122436 0.001931961 0.001776521 15 8 0.033465679 -0.047080561 -0.012200008 16 8 0.016898330 -0.016039081 -0.003375445 17 16 -0.032408306 0.073309644 -0.008960245 18 1 -0.003304922 0.006205029 -0.000528556 19 1 0.000182490 -0.000134307 0.002205490 ------------------------------------------------------------------- Cartesian Forces: Max 0.073309644 RMS 0.013999686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048384304 RMS 0.006914313 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.57D-02 DEPred=-1.39D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1632D+00 Trust test= 1.13D+00 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.01263 0.01283 0.01655 0.01870 Eigenvalues --- 0.02068 0.02081 0.02089 0.02116 0.02118 Eigenvalues --- 0.02129 0.02187 0.05934 0.06724 0.06876 Eigenvalues --- 0.08255 0.08609 0.09479 0.10244 0.12019 Eigenvalues --- 0.12348 0.13919 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.22000 0.22322 0.22824 0.22870 Eigenvalues --- 0.24203 0.24660 0.29896 0.32176 0.32316 Eigenvalues --- 0.32819 0.33029 0.33285 0.34870 0.34897 Eigenvalues --- 0.34993 0.35002 0.37937 0.40023 0.41068 Eigenvalues --- 0.41521 0.44582 0.45515 0.45978 0.46195 Eigenvalues --- 0.63623 RFO step: Lambda=-4.56394924D-02 EMin= 3.73572643D-03 Quartic linear search produced a step of 0.33690. Iteration 1 RMS(Cart)= 0.12150997 RMS(Int)= 0.02484634 Iteration 2 RMS(Cart)= 0.03131195 RMS(Int)= 0.00423137 Iteration 3 RMS(Cart)= 0.00083942 RMS(Int)= 0.00418451 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00418451 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00418451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64057 -0.00027 -0.00063 -0.00120 -0.00186 2.63871 R2 2.64098 0.00226 0.00166 0.01198 0.01365 2.65464 R3 2.05717 -0.00019 -0.00003 -0.00169 -0.00172 2.05545 R4 2.65363 -0.00063 0.00092 0.00043 0.00131 2.65495 R5 2.05778 -0.00054 -0.00019 -0.00434 -0.00452 2.05326 R6 2.64855 0.00186 -0.00663 0.00388 -0.00184 2.64671 R7 2.80653 0.00555 0.00069 0.07673 0.07754 2.88407 R8 2.64866 -0.00008 0.00146 0.00544 0.00692 2.65558 R9 2.85142 0.00160 0.00297 0.02323 0.02694 2.87836 R10 2.64202 -0.00079 -0.00113 -0.00870 -0.00980 2.63222 R11 2.05971 -0.00017 0.00044 -0.00005 0.00040 2.06010 R12 2.05730 -0.00026 0.00011 -0.00184 -0.00173 2.05557 R13 2.10292 -0.00011 0.00106 0.01213 0.01319 2.11612 R14 3.37610 0.01551 -0.00505 0.18475 0.17993 3.55604 R15 2.08515 0.00214 0.00224 0.02629 0.02852 2.11367 R16 2.10421 0.00044 0.00496 0.01972 0.02468 2.12888 R17 2.62562 0.01814 -0.01736 0.19349 0.17538 2.80099 R18 2.07404 0.00677 0.00320 0.05581 0.05901 2.13306 R19 3.65371 -0.04838 -0.05683 -0.34509 -0.40303 3.25068 R20 2.78180 -0.00761 -0.02088 -0.13619 -0.15707 2.62473 A1 2.09128 0.00120 0.00003 0.01301 0.01310 2.10438 A2 2.09278 -0.00046 0.00000 -0.00552 -0.00555 2.08722 A3 2.09911 -0.00074 -0.00003 -0.00752 -0.00758 2.09154 A4 2.10130 -0.00201 -0.00197 -0.01747 -0.01944 2.08186 A5 2.08295 0.00144 0.00129 0.01445 0.01575 2.09870 A6 2.09885 0.00057 0.00071 0.00303 0.00373 2.10257 A7 2.09211 0.00079 0.00249 0.00243 0.00490 2.09702 A8 2.09265 0.00632 0.01006 0.06057 0.07056 2.16321 A9 2.09827 -0.00711 -0.01244 -0.06262 -0.07532 2.02294 A10 2.08321 0.00129 0.00030 0.01637 0.01639 2.09959 A11 2.11304 -0.00721 -0.00490 -0.06968 -0.07481 2.03823 A12 2.08567 0.00593 0.00506 0.05484 0.05959 2.14526 A13 2.10679 -0.00207 -0.00090 -0.02011 -0.02092 2.08588 A14 2.09086 0.00093 0.00048 0.01097 0.01137 2.10222 A15 2.08554 0.00114 0.00043 0.00914 0.00948 2.09501 A16 2.09161 0.00080 0.00005 0.00579 0.00594 2.09754 A17 2.09889 -0.00054 0.00013 -0.00301 -0.00295 2.09594 A18 2.09269 -0.00026 -0.00018 -0.00277 -0.00302 2.08967 A19 1.95296 -0.00060 -0.00086 -0.02154 -0.02877 1.92420 A20 1.89755 0.00213 -0.00498 0.06899 0.06613 1.96369 A21 1.94457 -0.00244 0.00031 -0.04226 -0.04580 1.89877 A22 1.85914 0.00213 0.01717 0.09787 0.10964 1.96878 A23 1.86331 -0.00093 -0.00685 -0.03007 -0.03562 1.82769 A24 1.94488 -0.00016 -0.00394 -0.07041 -0.07117 1.87371 A25 1.91722 -0.00299 -0.00168 -0.06907 -0.08616 1.83107 A26 1.96470 0.00640 0.01132 0.17303 0.18121 2.14591 A27 1.98447 -0.00306 -0.01477 -0.09716 -0.11137 1.87309 A28 1.87840 0.00116 0.02851 0.06123 0.08692 1.96532 A29 1.91034 -0.00013 -0.00477 -0.02498 -0.03852 1.87182 A30 1.80317 -0.00107 -0.01518 -0.03389 -0.04386 1.75931 A31 2.05464 0.00095 -0.01694 -0.10182 -0.11438 1.94026 A32 1.73480 0.00114 0.01914 0.06394 0.07926 1.81406 A33 1.84509 0.01367 -0.06442 0.31287 0.24232 2.08741 A34 1.54868 0.01856 0.01171 0.07797 0.06732 1.61600 D1 -0.00258 0.00004 0.00157 0.00720 0.00858 0.00599 D2 -3.13014 0.00019 -0.00038 0.00614 0.00543 -3.12471 D3 3.13312 -0.00006 0.00126 0.00244 0.00367 3.13679 D4 0.00556 0.00009 -0.00068 0.00138 0.00053 0.00609 D5 -0.00503 -0.00016 -0.00053 -0.00099 -0.00147 -0.00649 D6 3.13863 -0.00021 -0.00244 -0.01043 -0.01277 3.12586 D7 -3.14071 -0.00006 -0.00022 0.00378 0.00345 -3.13726 D8 0.00295 -0.00011 -0.00213 -0.00566 -0.00786 -0.00491 D9 0.01115 0.00024 -0.00103 -0.00598 -0.00679 0.00436 D10 3.13355 0.00060 0.00341 0.01647 0.01893 -3.13070 D11 3.13858 0.00010 0.00094 -0.00482 -0.00354 3.13503 D12 -0.02221 0.00046 0.00538 0.01763 0.02218 -0.00003 D13 -0.01197 -0.00044 -0.00052 -0.00169 -0.00230 -0.01428 D14 3.07520 -0.00006 0.00778 0.03289 0.03754 3.11274 D15 -3.13431 -0.00094 -0.00541 -0.02558 -0.02758 3.12129 D16 -0.04714 -0.00057 0.00288 0.00900 0.01226 -0.03488 D17 0.22896 -0.00365 -0.01451 -0.09132 -0.10586 0.12310 D18 2.27754 -0.00005 0.00295 0.05956 0.05991 2.33745 D19 -1.85562 -0.00039 -0.00536 -0.00959 -0.01626 -1.87188 D20 -2.93189 -0.00320 -0.00975 -0.06806 -0.08032 -3.01221 D21 -0.88331 0.00040 0.00771 0.08281 0.08545 -0.79787 D22 1.26671 0.00006 -0.00061 0.01366 0.00928 1.27599 D23 0.00441 0.00031 0.00153 0.00785 0.00933 0.01374 D24 -3.13718 0.00035 0.00466 0.01762 0.02235 -3.11482 D25 -3.08362 0.00035 -0.00618 -0.02227 -0.02873 -3.11235 D26 0.05797 0.00040 -0.00306 -0.01250 -0.01570 0.04227 D27 -1.18400 -0.00310 -0.02386 -0.13396 -0.14896 -1.33296 D28 0.90881 0.00051 0.01711 0.00952 0.03220 0.94101 D29 2.95178 0.00153 -0.00480 0.02062 0.01127 2.96305 D30 1.90310 -0.00287 -0.01577 -0.10053 -0.10945 1.79365 D31 -2.28727 0.00074 0.02520 0.04296 0.07170 -2.21557 D32 -0.24430 0.00176 0.00330 0.05406 0.05077 -0.19353 D33 0.00412 -0.00002 -0.00102 -0.00660 -0.00751 -0.00339 D34 -3.13953 0.00003 0.00088 0.00281 0.00376 -3.13578 D35 -3.13747 -0.00007 -0.00414 -0.01633 -0.02048 3.12523 D36 0.00206 -0.00001 -0.00223 -0.00693 -0.00922 -0.00716 D37 0.87821 0.00879 0.00161 -0.00484 -0.00639 0.87182 D38 -0.71587 -0.01343 -0.00957 -0.15903 -0.17888 -0.89475 D39 2.98564 0.01046 0.00763 0.06314 0.07648 3.06212 D40 1.39156 -0.01176 -0.00355 -0.09105 -0.09601 1.29555 D41 -1.27163 0.01050 0.00745 0.04742 0.05498 -1.21664 D42 -2.86571 -0.01172 -0.00373 -0.10677 -0.11751 -2.98322 D43 -0.67386 0.00037 -0.02083 -0.02177 -0.04692 -0.72078 D44 1.44127 0.00141 0.00054 0.04125 0.05485 1.49612 D45 -2.82187 0.00125 0.00070 0.02271 0.02410 -2.79777 D46 -0.14671 -0.00660 0.01162 -0.00148 0.00452 -0.14219 D47 1.69847 0.01037 -0.05171 0.33016 0.27777 1.97624 Item Value Threshold Converged? Maximum Force 0.048384 0.000450 NO RMS Force 0.006914 0.000300 NO Maximum Displacement 1.009831 0.001800 NO RMS Displacement 0.138228 0.001200 NO Predicted change in Energy=-3.967854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.503735 -0.769290 -0.404009 2 6 0 -2.234283 -1.340405 -0.293989 3 6 0 -1.116421 -0.504744 -0.133027 4 6 0 -1.279225 0.885283 -0.078781 5 6 0 -2.558069 1.454643 -0.201976 6 6 0 -3.665792 0.625474 -0.362072 7 1 0 0.354533 -2.116357 -0.204710 8 1 0 -4.372148 -1.411340 -0.533290 9 1 0 -2.113315 -2.419081 -0.342835 10 6 0 0.317824 -1.013172 -0.016062 11 6 0 -0.020676 1.715844 0.136271 12 1 0 -2.684759 2.537284 -0.185081 13 1 0 -4.656693 1.062630 -0.463224 14 1 0 0.218202 1.602006 1.231308 15 8 0 1.180378 1.597209 -0.724179 16 8 0 1.226599 0.135703 -2.446385 17 16 0 1.515143 -0.047663 -1.100171 18 1 0 -0.297850 2.796525 -0.035229 19 1 0 0.656889 -0.894557 1.043193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396347 0.000000 3 C 2.417164 1.404939 0.000000 4 C 2.791385 2.431488 1.400579 0.000000 5 C 2.425073 2.815244 2.433577 1.405272 0.000000 6 C 1.404773 2.432804 2.798061 2.417325 1.392912 7 H 4.091521 2.704079 2.183150 3.419775 4.608178 8 H 1.087696 2.152386 3.403217 3.879075 3.408007 9 H 2.158430 1.086536 2.168526 3.418223 3.901716 10 C 3.848934 2.587967 1.526184 2.481658 3.794131 11 C 4.312713 3.798135 2.490821 1.523163 2.573130 12 H 3.413515 3.905287 3.422912 2.171620 1.090159 13 H 2.165352 3.416327 3.885771 3.403901 2.150849 14 H 4.706392 4.122984 2.842714 2.114784 3.127890 15 O 5.257732 4.524881 3.169062 2.640649 3.777434 16 O 5.231288 4.334675 3.354332 3.527971 4.593549 17 S 5.118058 4.047135 2.840672 3.118031 4.433365 18 H 4.809234 4.575032 3.402646 2.148916 2.633826 19 H 4.406912 3.216474 2.163348 2.859229 4.171946 6 7 8 9 10 6 C 0.000000 7 H 4.868821 0.000000 8 H 2.162606 4.790253 0.000000 9 H 3.417583 2.490180 2.480753 0.000000 10 C 4.321352 1.119801 4.735177 2.827331 0.000000 11 C 3.837203 3.865593 5.400268 4.659000 2.754144 12 H 2.156101 5.558243 4.308151 4.991692 4.652936 13 H 1.087760 5.940133 2.491266 4.313418 5.408764 14 H 4.310207 3.988353 5.767614 4.907448 2.899140 15 O 4.955881 3.839588 6.318097 5.208112 2.838929 16 O 5.340387 3.295054 6.115492 4.701795 2.837650 17 S 5.276362 2.535420 6.069692 4.400328 1.881773 18 H 4.020364 4.958905 5.878273 5.531101 3.859172 19 H 4.792790 1.772421 5.295618 3.452431 1.118506 11 12 13 14 15 11 C 0.000000 12 H 2.806309 0.000000 13 H 4.720036 2.478002 0.000000 14 H 1.126556 3.362750 5.189120 0.000000 15 O 1.482221 4.014182 5.867306 2.179389 0.000000 16 O 3.274546 5.116622 6.277360 4.085626 2.259232 17 S 2.645276 5.015827 6.303174 3.136759 1.720186 18 H 1.128764 2.405618 4.710529 1.815847 2.024394 19 H 2.845311 4.944977 5.859524 2.541783 3.099442 16 17 18 19 16 O 0.000000 17 S 1.388947 0.000000 18 H 3.900974 3.537011 0.000000 19 H 3.682820 2.459235 3.962146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.936523 -0.834475 0.290578 2 6 0 1.757345 -1.443485 -0.143509 3 6 0 0.633833 -0.646554 -0.420045 4 6 0 0.702328 0.743791 -0.265549 5 6 0 1.888275 1.349692 0.183008 6 6 0 3.001563 0.558832 0.457477 7 1 0 -0.701814 -2.319400 -0.848740 8 1 0 3.807987 -1.447096 0.510418 9 1 0 1.708142 -2.523087 -0.255761 10 6 0 -0.709807 -1.200254 -0.886186 11 6 0 -0.548008 1.536565 -0.623591 12 1 0 1.936612 2.429092 0.327948 13 1 0 3.919675 1.023560 0.810066 14 1 0 -0.561730 1.563321 -1.749746 15 8 0 -1.880857 1.245046 -0.044360 16 8 0 -2.152550 -0.439845 1.435997 17 16 0 -2.161238 -0.449670 0.047112 18 1 0 -0.388714 2.595133 -0.265587 19 1 0 -0.845410 -0.953084 -1.968578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651585 0.7292468 0.6225549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7973747386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.028210 0.022398 -0.008459 Ang= 4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448498182561E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869777 0.002023035 -0.000109238 2 6 0.004102212 0.002470628 0.000079998 3 6 0.025204901 -0.008904342 -0.001315930 4 6 0.017522608 0.002470512 -0.010555575 5 6 0.008017569 0.000745786 0.000272920 6 6 -0.000587511 -0.004190513 0.000338728 7 1 0.003858730 0.012357602 -0.003297810 8 1 -0.000837843 -0.000071467 0.000005830 9 1 0.000268276 -0.000136509 0.000132949 10 6 -0.021584983 0.004074464 -0.003842759 11 6 -0.002829270 0.029624848 -0.001365355 12 1 0.000743503 -0.000639961 0.000192721 13 1 -0.000630000 -0.000515912 0.000062952 14 1 0.010341727 0.000553524 -0.012786427 15 8 -0.047178566 -0.009207501 0.053423551 16 8 -0.017491822 -0.017186231 -0.079669660 17 16 0.013519318 -0.008081926 0.066103256 18 1 0.006632799 -0.005665090 0.000831097 19 1 0.000058573 0.000279053 -0.008501249 ------------------------------------------------------------------- Cartesian Forces: Max 0.079669660 RMS 0.018716822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078583436 RMS 0.012417338 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 4.27D-03 DEPred=-3.97D-02 R=-1.08D-01 Trust test=-1.08D-01 RLast= 8.25D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53807. Iteration 1 RMS(Cart)= 0.07305854 RMS(Int)= 0.00479316 Iteration 2 RMS(Cart)= 0.00450372 RMS(Int)= 0.00108905 Iteration 3 RMS(Cart)= 0.00003487 RMS(Int)= 0.00108872 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00108872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63871 -0.00123 0.00100 0.00000 0.00100 2.63971 R2 2.65464 -0.00286 -0.00735 0.00000 -0.00737 2.64727 R3 2.05545 0.00071 0.00093 0.00000 0.00093 2.05637 R4 2.65495 -0.00518 -0.00071 0.00000 -0.00069 2.65426 R5 2.05326 0.00016 0.00243 0.00000 0.00243 2.05569 R6 2.64671 0.00615 0.00099 0.00000 0.00070 2.64741 R7 2.88407 -0.03004 -0.04172 0.00000 -0.04175 2.84233 R8 2.65558 -0.00682 -0.00372 0.00000 -0.00372 2.65186 R9 2.87836 -0.01431 -0.01449 0.00000 -0.01478 2.86358 R10 2.63222 0.00283 0.00527 0.00000 0.00525 2.63747 R11 2.06010 -0.00072 -0.00021 0.00000 -0.00021 2.05989 R12 2.05557 0.00036 0.00093 0.00000 0.00093 2.05650 R13 2.11612 -0.01149 -0.00710 0.00000 -0.00710 2.10902 R14 3.55604 -0.02196 -0.09682 0.00000 -0.09684 3.45920 R15 2.11367 -0.00800 -0.01535 0.00000 -0.01535 2.09832 R16 2.12888 -0.01029 -0.01328 0.00000 -0.01328 2.11561 R17 2.80099 -0.04657 -0.09436 0.00000 -0.09417 2.70682 R18 2.13306 -0.00718 -0.03175 0.00000 -0.03175 2.10130 R19 3.25068 0.01647 0.21686 0.00000 0.21722 3.46790 R20 2.62473 0.07858 0.08451 0.00000 0.08451 2.70924 A1 2.10438 -0.00031 -0.00705 0.00000 -0.00707 2.09731 A2 2.08722 0.00060 0.00299 0.00000 0.00300 2.09022 A3 2.09154 -0.00030 0.00408 0.00000 0.00409 2.09562 A4 2.08186 0.00021 0.01046 0.00000 0.01049 2.09235 A5 2.09870 0.00016 -0.00847 0.00000 -0.00849 2.09021 A6 2.10257 -0.00037 -0.00201 0.00000 -0.00202 2.10056 A7 2.09702 0.00083 -0.00264 0.00000 -0.00266 2.09436 A8 2.16321 -0.00517 -0.03797 0.00000 -0.03807 2.12514 A9 2.02294 0.00435 0.04053 0.00000 0.04073 2.06367 A10 2.09959 -0.00148 -0.00882 0.00000 -0.00873 2.09086 A11 2.03823 0.00675 0.04025 0.00000 0.04035 2.07858 A12 2.14526 -0.00531 -0.03207 0.00000 -0.03207 2.11319 A13 2.08588 0.00010 0.01125 0.00000 0.01124 2.09712 A14 2.10222 -0.00076 -0.00612 0.00000 -0.00610 2.09612 A15 2.09501 0.00068 -0.00510 0.00000 -0.00508 2.08993 A16 2.09754 0.00062 -0.00319 0.00000 -0.00323 2.09431 A17 2.09594 -0.00104 0.00159 0.00000 0.00161 2.09755 A18 2.08967 0.00043 0.00162 0.00000 0.00165 2.09132 A19 1.92420 0.00868 0.01548 0.00000 0.01700 1.94120 A20 1.96369 -0.00460 -0.03558 0.00000 -0.03613 1.92756 A21 1.89877 -0.00039 0.02464 0.00000 0.02565 1.92443 A22 1.96878 -0.00900 -0.05899 0.00000 -0.05768 1.91110 A23 1.82769 0.00101 0.01917 0.00000 0.01890 1.84659 A24 1.87371 0.00484 0.03830 0.00000 0.03751 1.91122 A25 1.83107 0.01773 0.04636 0.00000 0.05020 1.88127 A26 2.14591 -0.02667 -0.09750 0.00000 -0.09710 2.04881 A27 1.87309 0.01219 0.05993 0.00000 0.05997 1.93307 A28 1.96532 -0.00488 -0.04677 0.00000 -0.04638 1.91893 A29 1.87182 -0.00161 0.02073 0.00000 0.02289 1.89471 A30 1.75931 0.00561 0.02360 0.00000 0.02235 1.78167 A31 1.94026 0.02809 0.06155 0.00000 0.06068 2.00094 A32 1.81406 -0.01788 -0.04265 0.00000 -0.04180 1.77226 A33 2.08741 -0.01903 -0.13039 0.00000 -0.12913 1.95828 A34 1.61600 0.02726 -0.03622 0.00000 -0.02979 1.58621 D1 0.00599 -0.00041 -0.00461 0.00000 -0.00456 0.00143 D2 -3.12471 0.00055 -0.00292 0.00000 -0.00283 -3.12754 D3 3.13679 -0.00053 -0.00197 0.00000 -0.00196 3.13482 D4 0.00609 0.00043 -0.00028 0.00000 -0.00024 0.00585 D5 -0.00649 -0.00068 0.00079 0.00000 0.00078 -0.00572 D6 3.12586 0.00016 0.00687 0.00000 0.00685 3.13270 D7 -3.13726 -0.00057 -0.00185 0.00000 -0.00182 -3.13908 D8 -0.00491 0.00028 0.00423 0.00000 0.00425 -0.00066 D9 0.00436 0.00197 0.00365 0.00000 0.00359 0.00795 D10 -3.13070 0.00111 -0.01019 0.00000 -0.00993 -3.14063 D11 3.13503 0.00102 0.00191 0.00000 0.00181 3.13685 D12 -0.00003 0.00015 -0.01194 0.00000 -0.01171 -0.01173 D13 -0.01428 -0.00248 0.00124 0.00000 0.00127 -0.01301 D14 3.11274 -0.00494 -0.02020 0.00000 -0.01945 3.09329 D15 3.12129 -0.00172 0.01484 0.00000 0.01403 3.13532 D16 -0.03488 -0.00417 -0.00660 0.00000 -0.00669 -0.04156 D17 0.12310 0.00023 0.05696 0.00000 0.05701 0.18011 D18 2.33745 -0.00839 -0.03224 0.00000 -0.03165 2.30580 D19 -1.87188 -0.00545 0.00875 0.00000 0.00911 -1.86277 D20 -3.01221 -0.00059 0.04322 0.00000 0.04386 -2.96835 D21 -0.79787 -0.00921 -0.04598 0.00000 -0.04480 -0.84266 D22 1.27599 -0.00627 -0.00499 0.00000 -0.00403 1.27195 D23 0.01374 0.00137 -0.00502 0.00000 -0.00500 0.00874 D24 -3.11482 -0.00013 -0.01203 0.00000 -0.01204 -3.12687 D25 -3.11235 0.00388 0.01546 0.00000 0.01551 -3.09684 D26 0.04227 0.00238 0.00845 0.00000 0.00847 0.05074 D27 -1.33296 0.00829 0.08015 0.00000 0.07818 -1.25477 D28 0.94101 -0.00390 -0.01733 0.00000 -0.01881 0.92220 D29 2.96305 -0.00326 -0.00606 0.00000 -0.00502 2.95803 D30 1.79365 0.00580 0.05889 0.00000 0.05741 1.85106 D31 -2.21557 -0.00639 -0.03858 0.00000 -0.03958 -2.25515 D32 -0.19353 -0.00575 -0.02732 0.00000 -0.02579 -0.21933 D33 -0.00339 0.00018 0.00404 0.00000 0.00401 0.00061 D34 -3.13578 -0.00066 -0.00202 0.00000 -0.00204 -3.13782 D35 3.12523 0.00166 0.01102 0.00000 0.01102 3.13624 D36 -0.00716 0.00082 0.00496 0.00000 0.00497 -0.00219 D37 0.87182 0.00299 0.00344 0.00000 0.00404 0.87586 D38 -0.89475 -0.01171 0.09625 0.00000 0.09930 -0.79545 D39 3.06212 0.00372 -0.04115 0.00000 -0.04291 3.01922 D40 1.29555 -0.01098 0.05166 0.00000 0.05236 1.34791 D41 -1.21664 0.00304 -0.02958 0.00000 -0.02995 -1.24659 D42 -2.98322 -0.01166 0.06323 0.00000 0.06532 -2.91790 D43 -0.72078 0.00400 0.02524 0.00000 0.02631 -0.69447 D44 1.49612 -0.00074 -0.02951 0.00000 -0.03256 1.46356 D45 -2.79777 -0.00149 -0.01297 0.00000 -0.01327 -2.81103 D46 -0.14219 0.00286 -0.00243 0.00000 -0.00102 -0.14322 D47 1.97624 -0.01211 -0.14946 0.00000 -0.14928 1.82696 Item Value Threshold Converged? Maximum Force 0.078583 0.000450 NO RMS Force 0.012417 0.000300 NO Maximum Displacement 0.540610 0.001800 NO RMS Displacement 0.074236 0.001200 NO Predicted change in Energy=-1.138065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461807 -0.769489 -0.435125 2 6 0 -2.185367 -1.322512 -0.308128 3 6 0 -1.073015 -0.482730 -0.134137 4 6 0 -1.245988 0.906394 -0.078662 5 6 0 -2.530554 1.455095 -0.213097 6 6 0 -3.634580 0.619991 -0.391084 7 1 0 0.349717 -2.122692 -0.231640 8 1 0 -4.321436 -1.421630 -0.576187 9 1 0 -2.057201 -2.401680 -0.356434 10 6 0 0.319954 -1.032601 0.005782 11 6 0 -0.040572 1.789544 0.172883 12 1 0 -2.669057 2.535926 -0.184461 13 1 0 -4.627873 1.051465 -0.498289 14 1 0 0.260869 1.660093 1.243267 15 8 0 1.096363 1.611247 -0.679953 16 8 0 0.940521 0.038893 -2.414204 17 16 0 1.474907 -0.135711 -1.095358 18 1 0 -0.293333 2.859026 0.003242 19 1 0 0.665053 -0.942635 1.057337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396875 0.000000 3 C 2.424696 1.404576 0.000000 4 C 2.800983 2.429631 1.400951 0.000000 5 C 2.421838 2.800586 2.426071 1.403302 0.000000 6 C 1.400874 2.424958 2.800649 2.425903 1.395690 7 H 4.049726 2.659472 2.173281 3.427104 4.593133 8 H 1.088186 2.155103 3.410159 3.889165 3.408025 9 H 2.154798 1.087825 2.168042 3.417393 3.888356 10 C 3.816457 2.541500 1.504094 2.493793 3.789714 11 C 4.315457 3.810041 2.514643 1.515340 2.541820 12 H 3.408380 3.890604 3.414992 2.166033 1.090046 13 H 2.163232 3.411417 3.888879 3.410906 2.154762 14 H 4.751650 4.157743 2.875444 2.141536 3.155164 15 O 5.148277 4.417573 3.064124 2.518924 3.660173 16 O 4.893948 4.007512 3.086280 3.314836 4.347282 17 S 5.020829 3.927574 2.745228 3.085923 4.399178 18 H 4.837098 4.600218 3.434256 2.174174 2.650091 19 H 4.391856 3.183347 2.156850 2.891622 4.192257 6 7 8 9 10 6 C 0.000000 7 H 4.839666 0.000000 8 H 2.162002 4.736019 0.000000 9 H 3.408786 2.426245 2.477004 0.000000 10 C 4.304289 1.116044 4.693883 2.767029 0.000000 11 C 3.821362 3.952412 5.403567 4.681167 2.849983 12 H 2.155396 5.551392 4.306513 4.978343 4.658838 13 H 1.088252 5.909550 2.493224 4.307282 5.392440 14 H 4.350567 4.061122 5.814202 4.942721 2.964028 15 O 4.842299 3.834158 6.209803 5.114021 2.839537 16 O 5.036094 3.128112 5.761911 4.379172 2.718370 17 S 5.212864 2.441343 5.959926 4.261034 1.830529 18 H 4.041373 5.028539 5.906384 5.560182 3.939656 19 H 4.798601 1.775790 5.269052 3.396797 1.110385 11 12 13 14 15 11 C 0.000000 12 H 2.755670 0.000000 13 H 4.694525 2.477716 0.000000 14 H 1.119530 3.374901 5.225250 0.000000 15 O 1.432390 3.908828 5.754410 2.097430 0.000000 16 O 3.274194 4.923006 5.975203 4.057994 2.346106 17 S 2.758934 5.013962 6.245783 3.188725 1.835134 18 H 1.111962 2.404930 4.723034 1.811697 1.988710 19 H 2.957190 4.975816 5.866130 2.640479 3.118736 16 17 18 19 16 O 0.000000 17 S 1.433670 0.000000 18 H 3.914026 3.647197 0.000000 19 H 3.618131 2.437434 4.059834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.854041 -0.883061 0.240176 2 6 0 1.652260 -1.440276 -0.203099 3 6 0 0.545271 -0.611455 -0.448997 4 6 0 0.650503 0.772526 -0.258774 5 6 0 1.859176 1.324488 0.192563 6 6 0 2.957020 0.499438 0.441517 7 1 0 -0.781890 -2.280828 -0.867313 8 1 0 3.708519 -1.527746 0.436134 9 1 0 1.575682 -2.516127 -0.344673 10 6 0 -0.768869 -1.166395 -0.925837 11 6 0 -0.536426 1.654231 -0.590514 12 1 0 1.942314 2.399093 0.355395 13 1 0 3.890662 0.932818 0.794771 14 1 0 -0.634832 1.690211 -1.705130 15 8 0 -1.795938 1.313527 0.000494 16 8 0 -1.867531 -0.511635 1.472864 17 16 0 -2.148092 -0.486269 0.067143 18 1 0 -0.375764 2.688763 -0.215828 19 1 0 -0.925310 -0.917994 -1.996713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799650 0.7736025 0.6493081 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 343.6373250206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.011892 0.011226 -0.003947 Ang= 1.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.016351 -0.011269 0.004444 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.601067052793E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001214664 0.000595028 -0.000100952 2 6 0.001428700 0.000622905 -0.000891113 3 6 0.009367183 -0.007381743 0.001075077 4 6 0.006052769 0.005823945 -0.002449309 5 6 0.002849261 0.000547517 0.000008537 6 6 0.000213451 -0.001121952 0.000437733 7 1 0.000873907 0.005743588 0.000630650 8 1 -0.000369079 0.000065992 0.000063126 9 1 0.000333802 0.000241575 0.000204895 10 6 -0.007165384 -0.000347996 -0.002977602 11 6 0.000624287 0.004666874 0.000618863 12 1 0.000472312 -0.000340703 -0.000153214 13 1 -0.000189321 -0.000351436 -0.000079607 14 1 0.002807287 0.001175920 -0.005987450 15 8 -0.005551179 -0.035285095 0.019117548 16 8 -0.004356864 -0.016445876 -0.030051296 17 16 -0.010016524 0.041247885 0.023267161 18 1 0.001341557 0.000283127 0.000142260 19 1 0.000069170 0.000260445 -0.002875306 ------------------------------------------------------------------- Cartesian Forces: Max 0.041247885 RMS 0.009898728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027265536 RMS 0.005906652 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01262 0.01347 0.01656 0.01836 Eigenvalues --- 0.02074 0.02087 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.03525 0.06188 0.06729 0.07299 Eigenvalues --- 0.07676 0.09299 0.09883 0.12039 0.12416 Eigenvalues --- 0.13228 0.15898 0.15999 0.16000 0.16000 Eigenvalues --- 0.16351 0.21999 0.22366 0.22831 0.23020 Eigenvalues --- 0.24250 0.24587 0.28039 0.32178 0.32332 Eigenvalues --- 0.32876 0.33064 0.33397 0.34870 0.34897 Eigenvalues --- 0.34993 0.35002 0.37173 0.39907 0.41534 Eigenvalues --- 0.43413 0.44566 0.45539 0.46085 0.46226 Eigenvalues --- 0.67775 RFO step: Lambda=-1.57764875D-02 EMin= 5.77258124D-03 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.07266283 RMS(Int)= 0.00617124 Iteration 2 RMS(Cart)= 0.00601691 RMS(Int)= 0.00168719 Iteration 3 RMS(Cart)= 0.00004662 RMS(Int)= 0.00168682 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00168682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63971 -0.00073 0.00000 -0.00354 -0.00347 2.63624 R2 2.64727 -0.00009 0.00000 0.00757 0.00752 2.65479 R3 2.05637 0.00024 0.00000 0.00013 0.00013 2.05650 R4 2.65426 -0.00302 0.00000 -0.00389 -0.00378 2.65048 R5 2.05569 -0.00021 0.00000 -0.00165 -0.00164 2.05405 R6 2.64741 0.00304 0.00000 0.01016 0.00940 2.65681 R7 2.84233 -0.01309 -0.00001 -0.02132 -0.02018 2.82215 R8 2.65186 -0.00336 0.00000 -0.00216 -0.00223 2.64963 R9 2.86358 -0.00699 0.00000 0.01153 0.00956 2.87313 R10 2.63747 0.00094 0.00000 -0.00175 -0.00186 2.63561 R11 2.05989 -0.00040 0.00000 -0.00061 -0.00061 2.05928 R12 2.05650 0.00004 0.00000 -0.00045 -0.00045 2.05605 R13 2.10902 -0.00572 0.00000 -0.01196 -0.01196 2.09705 R14 3.45920 -0.00600 -0.00003 0.00245 0.00177 3.46097 R15 2.09832 -0.00268 0.00000 -0.00259 -0.00260 2.09573 R16 2.11561 -0.00510 0.00000 -0.00172 -0.00172 2.11388 R17 2.70682 -0.01649 -0.00003 -0.04233 -0.04152 2.66531 R18 2.10130 -0.00005 -0.00001 0.02241 0.02240 2.12371 R19 3.46790 -0.02605 0.00006 -0.18827 -0.18683 3.28107 R20 2.70924 0.02727 0.00002 0.00803 0.00806 2.71730 A1 2.09731 0.00043 0.00000 0.00516 0.00517 2.10248 A2 2.09022 0.00007 0.00000 -0.00023 -0.00024 2.08999 A3 2.09562 -0.00049 0.00000 -0.00490 -0.00491 2.09071 A4 2.09235 -0.00118 0.00000 -0.01303 -0.01286 2.07949 A5 2.09021 0.00098 0.00000 0.01082 0.01073 2.10095 A6 2.10056 0.00020 0.00000 0.00225 0.00216 2.10272 A7 2.09436 0.00121 0.00000 0.01129 0.01081 2.10517 A8 2.12514 0.00130 -0.00001 0.03293 0.03217 2.15730 A9 2.06367 -0.00251 0.00001 -0.04424 -0.04299 2.02068 A10 2.09086 -0.00004 0.00000 -0.00096 -0.00034 2.09052 A11 2.07858 -0.00073 0.00001 -0.00683 -0.00836 2.07022 A12 2.11319 0.00075 -0.00001 0.00718 0.00797 2.12117 A13 2.09712 -0.00112 0.00000 -0.00859 -0.00877 2.08835 A14 2.09612 0.00014 0.00000 0.00180 0.00189 2.09802 A15 2.08993 0.00098 0.00000 0.00679 0.00688 2.09681 A16 2.09431 0.00069 0.00000 0.00619 0.00603 2.10034 A17 2.09755 -0.00076 0.00000 -0.00585 -0.00577 2.09178 A18 2.09132 0.00007 0.00000 -0.00034 -0.00026 2.09106 A19 1.94120 0.00353 0.00000 0.01741 0.01509 1.95629 A20 1.92756 -0.00160 -0.00001 -0.06216 -0.06273 1.86483 A21 1.92443 -0.00121 0.00001 0.00089 0.00385 1.92828 A22 1.91110 -0.00283 -0.00002 0.00179 0.00404 1.91514 A23 1.84659 0.00004 0.00001 -0.00320 -0.00367 1.84292 A24 1.91122 0.00213 0.00001 0.04919 0.04687 1.95808 A25 1.88127 0.00587 0.00001 -0.00213 -0.00169 1.87958 A26 2.04881 -0.00956 -0.00003 -0.00158 -0.00374 2.04506 A27 1.93307 0.00373 0.00002 0.00940 0.01001 1.94308 A28 1.91893 -0.00145 -0.00001 -0.00307 -0.00275 1.91619 A29 1.89471 -0.00120 0.00000 0.00302 0.00288 1.89759 A30 1.78167 0.00269 0.00001 -0.00512 -0.00414 1.77753 A31 2.00094 0.01403 0.00002 -0.02274 -0.02340 1.97753 A32 1.77226 -0.00609 -0.00001 0.03434 0.03102 1.80328 A33 1.95828 -0.00314 -0.00004 -0.12222 -0.12656 1.83172 A34 1.58621 0.01983 -0.00001 0.18319 0.19163 1.77784 D1 0.00143 -0.00014 0.00000 -0.00215 -0.00184 -0.00041 D2 -3.12754 0.00022 0.00000 -0.00594 -0.00602 -3.13356 D3 3.13482 -0.00019 0.00000 0.00229 0.00259 3.13741 D4 0.00585 0.00017 0.00000 -0.00151 -0.00159 0.00426 D5 -0.00572 -0.00029 0.00000 0.00319 0.00348 -0.00224 D6 3.13270 -0.00003 0.00000 0.00235 0.00226 3.13497 D7 -3.13908 -0.00023 0.00000 -0.00128 -0.00098 -3.14006 D8 -0.00066 0.00002 0.00000 -0.00212 -0.00220 -0.00286 D9 0.00795 0.00081 0.00000 -0.00179 -0.00268 0.00527 D10 -3.14063 0.00054 0.00000 -0.00519 -0.00520 3.13736 D11 3.13685 0.00045 0.00000 0.00209 0.00157 3.13841 D12 -0.01173 0.00019 0.00000 -0.00131 -0.00096 -0.01269 D13 -0.01301 -0.00106 0.00000 0.00463 0.00552 -0.00749 D14 3.09329 -0.00193 -0.00001 -0.01490 -0.01269 3.08060 D15 3.13532 -0.00082 0.00000 0.00761 0.00758 -3.14028 D16 -0.04156 -0.00168 0.00000 -0.01191 -0.01064 -0.05220 D17 0.18011 -0.00116 0.00002 -0.00024 0.00123 0.18134 D18 2.30580 -0.00345 -0.00001 -0.02890 -0.02598 2.27982 D19 -1.86277 -0.00263 0.00000 -0.00750 -0.00606 -1.86883 D20 -2.96835 -0.00141 0.00001 -0.00337 -0.00099 -2.96934 D21 -0.84266 -0.00370 -0.00001 -0.03204 -0.02820 -0.87086 D22 1.27195 -0.00287 0.00000 -0.01063 -0.00828 1.26368 D23 0.00874 0.00063 0.00000 -0.00370 -0.00397 0.00477 D24 -3.12687 0.00012 0.00000 -0.00483 -0.00473 -3.13160 D25 -3.09684 0.00154 0.00000 0.01652 0.01513 -3.08171 D26 0.05074 0.00103 0.00000 0.01538 0.01437 0.06511 D27 -1.25477 0.00294 0.00002 0.05651 0.05599 -1.19878 D28 0.92220 -0.00119 0.00000 0.04935 0.04808 0.97028 D29 2.95803 -0.00131 0.00000 0.04876 0.04775 3.00578 D30 1.85106 0.00205 0.00002 0.03656 0.03727 1.88832 D31 -2.25515 -0.00208 -0.00001 0.02940 0.02935 -2.22580 D32 -0.21933 -0.00220 -0.00001 0.02881 0.02902 -0.19031 D33 0.00061 0.00003 0.00000 -0.00031 -0.00058 0.00003 D34 -3.13782 -0.00022 0.00000 0.00054 0.00064 -3.13717 D35 3.13624 0.00053 0.00000 0.00080 0.00016 3.13641 D36 -0.00219 0.00028 0.00000 0.00165 0.00139 -0.00080 D37 0.87586 0.00606 0.00000 0.12651 0.12766 1.00352 D38 -0.79545 -0.01251 0.00003 -0.06110 -0.05757 -0.85302 D39 3.01922 0.00754 -0.00001 0.10845 0.10896 3.12817 D40 1.34791 -0.01103 0.00001 -0.07916 -0.07627 1.27164 D41 -1.24659 0.00720 -0.00001 0.13326 0.13438 -1.11222 D42 -2.91790 -0.01137 0.00002 -0.05435 -0.05085 -2.96875 D43 -0.69447 0.00111 0.00001 0.03228 0.03267 -0.66180 D44 1.46356 0.00043 -0.00001 0.02547 0.02511 1.48867 D45 -2.81103 -0.00017 0.00000 0.02510 0.02522 -2.78582 D46 -0.14322 -0.00203 0.00000 -0.10184 -0.10191 -0.24513 D47 1.82696 -0.00136 -0.00004 -0.18188 -0.17491 1.65206 Item Value Threshold Converged? Maximum Force 0.027266 0.000450 NO RMS Force 0.005907 0.000300 NO Maximum Displacement 0.485673 0.001800 NO RMS Displacement 0.072266 0.001200 NO Predicted change in Energy=-9.768662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441451 -0.772389 -0.464004 2 6 0 -2.173279 -1.336511 -0.323884 3 6 0 -1.067577 -0.493896 -0.137772 4 6 0 -1.231371 0.901498 -0.086056 5 6 0 -2.510022 1.458369 -0.230613 6 6 0 -3.609832 0.621607 -0.418897 7 1 0 0.418812 -2.073570 -0.195610 8 1 0 -4.305663 -1.416829 -0.612778 9 1 0 -2.043644 -2.414867 -0.366465 10 6 0 0.331162 -0.990186 0.028128 11 6 0 -0.014348 1.767481 0.197727 12 1 0 -2.643765 2.539450 -0.200991 13 1 0 -4.602613 1.051220 -0.535483 14 1 0 0.292532 1.585613 1.257941 15 8 0 1.098721 1.613425 -0.654698 16 8 0 0.683514 -0.095152 -2.391672 17 16 0 1.375273 -0.032704 -1.132616 18 1 0 -0.251196 2.858940 0.072881 19 1 0 0.661349 -0.875504 1.080614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395036 0.000000 3 C 2.412315 1.402574 0.000000 4 C 2.798069 2.439761 1.405926 0.000000 5 C 2.428644 2.816638 2.429117 1.402124 0.000000 6 C 1.404853 2.430419 2.790420 2.417891 1.394706 7 H 4.082491 2.697896 2.169808 3.403841 4.588452 8 H 1.088255 2.153363 3.400388 3.886302 3.411326 9 H 2.158960 1.086954 2.166826 3.425885 3.903578 10 C 3.810805 2.552660 1.493417 2.456220 3.759614 11 C 4.316696 3.816782 2.517078 1.520397 2.550964 12 H 3.416688 3.906345 3.419000 2.165861 1.089725 13 H 2.163089 3.412872 3.878406 3.404360 2.153521 14 H 4.740031 4.137777 2.849959 2.143973 3.175892 15 O 5.132411 4.417866 3.066083 2.501905 3.636883 16 O 4.603248 3.738714 2.881905 3.158474 4.157196 17 S 4.918842 3.866029 2.677672 2.960172 4.258219 18 H 4.863386 4.631806 3.457219 2.194900 2.675071 19 H 4.385139 3.196914 2.149250 2.846268 4.150166 6 7 8 9 10 6 C 0.000000 7 H 4.852196 0.000000 8 H 2.162636 4.788110 0.000000 9 H 3.416997 2.491860 2.484648 0.000000 10 C 4.281255 1.109713 4.700311 2.797342 0.000000 11 C 3.823711 3.885359 5.404825 4.682776 2.784397 12 H 2.158447 5.537090 4.310873 4.993274 4.621798 13 H 1.088013 5.924064 2.487051 4.311687 5.369090 14 H 4.355403 3.939337 5.801520 4.909200 2.854588 15 O 4.817653 3.777165 6.196093 5.117096 2.798962 16 O 4.778955 2.967641 5.459229 4.113384 2.603971 17 S 5.078267 2.440888 5.870185 4.236824 1.831465 18 H 4.065457 4.985043 5.932203 5.587390 3.893188 19 H 4.767899 1.767183 5.275587 3.432297 1.109010 11 12 13 14 15 11 C 0.000000 12 H 2.769251 0.000000 13 H 4.701362 2.482700 0.000000 14 H 1.118618 3.414693 5.240647 0.000000 15 O 1.410419 3.881955 5.730227 2.075789 0.000000 16 O 3.265179 4.776086 5.718631 4.037018 2.471581 17 S 2.634677 4.861746 6.104636 3.083187 1.736268 18 H 1.123818 2.429293 4.751083 1.822462 1.975590 19 H 2.867303 4.922215 5.833809 2.494908 3.065513 16 17 18 19 16 O 0.000000 17 S 1.437934 0.000000 18 H 3.959086 3.529905 0.000000 19 H 3.558962 2.473537 3.974209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824511 -0.838328 0.189549 2 6 0 1.642416 -1.415657 -0.274639 3 6 0 0.521700 -0.599833 -0.488275 4 6 0 0.586172 0.783414 -0.245171 5 6 0 1.778395 1.353198 0.223764 6 6 0 2.892520 0.542423 0.439577 7 1 0 -0.830903 -2.220008 -0.991824 8 1 0 3.698852 -1.462787 0.362405 9 1 0 1.589161 -2.485275 -0.460518 10 6 0 -0.789727 -1.111069 -0.987367 11 6 0 -0.629851 1.636954 -0.568226 12 1 0 1.833369 2.423069 0.423398 13 1 0 3.817693 0.981251 0.807350 14 1 0 -0.744796 1.657668 -1.680729 15 8 0 -1.852432 1.269474 0.031390 16 8 0 -1.599115 -0.732502 1.458497 17 16 0 -2.078572 -0.449014 0.132824 18 1 0 -0.499475 2.690468 -0.199342 19 1 0 -0.951198 -0.802552 -2.040290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9785045 0.8104131 0.6782869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0486825443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.019297 -0.011017 -0.011546 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.684983192467E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337437 0.003795942 -0.000047549 2 6 0.002696523 0.002063006 -0.000348863 3 6 0.005123980 -0.000262519 0.003826183 4 6 0.004282338 0.006750386 0.000229004 5 6 0.004239740 0.000028122 -0.000189527 6 6 -0.000910575 -0.004335343 -0.000208706 7 1 0.000995510 0.002984533 -0.000446350 8 1 -0.000484729 0.000058648 -0.000079210 9 1 0.000225570 0.000031813 -0.000087408 10 6 -0.005010788 -0.003891609 0.004059595 11 6 -0.020754620 0.015526463 0.010233398 12 1 0.000155424 -0.000486153 -0.000196569 13 1 -0.000302354 -0.000276064 -0.000064098 14 1 0.002360393 0.002104736 -0.004380865 15 8 0.002706306 -0.023220096 0.004536342 16 8 -0.005248190 -0.006788485 -0.026354178 17 16 0.009863067 0.010320069 0.010707456 18 1 0.000038594 -0.004703639 0.001888968 19 1 0.001361249 0.000300192 -0.003077624 ------------------------------------------------------------------- Cartesian Forces: Max 0.026354178 RMS 0.006926412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025895355 RMS 0.004569964 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.39D-03 DEPred=-9.77D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 1.2000D+00 1.3978D+00 Trust test= 8.59D-01 RLast= 4.66D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01275 0.01393 0.01655 0.01817 Eigenvalues --- 0.02074 0.02087 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04509 0.06454 0.06814 0.07475 Eigenvalues --- 0.07912 0.09196 0.09738 0.11314 0.12379 Eigenvalues --- 0.13127 0.15930 0.16000 0.16000 0.16001 Eigenvalues --- 0.16741 0.21678 0.22004 0.22256 0.22830 Eigenvalues --- 0.24402 0.24894 0.26106 0.31952 0.32318 Eigenvalues --- 0.33013 0.33123 0.33474 0.34178 0.34871 Eigenvalues --- 0.34898 0.34995 0.35003 0.39748 0.41577 Eigenvalues --- 0.44058 0.45316 0.45854 0.46038 0.46745 Eigenvalues --- 0.58688 RFO step: Lambda=-8.14269854D-03 EMin= 7.40291185D-03 Quartic linear search produced a step of 0.02362. Iteration 1 RMS(Cart)= 0.04024685 RMS(Int)= 0.00146207 Iteration 2 RMS(Cart)= 0.00151009 RMS(Int)= 0.00028635 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00028635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00151 -0.00008 0.00189 0.00176 2.63800 R2 2.65479 -0.00382 0.00018 -0.00837 -0.00829 2.64650 R3 2.05650 0.00036 0.00000 0.00128 0.00128 2.05779 R4 2.65048 -0.00222 -0.00009 -0.00501 -0.00505 2.64543 R5 2.05405 0.00000 -0.00004 -0.00031 -0.00035 2.05369 R6 2.65681 0.00317 0.00022 0.01179 0.01212 2.66893 R7 2.82215 -0.00094 -0.00048 -0.00965 -0.01013 2.81202 R8 2.64963 -0.00316 -0.00005 -0.00718 -0.00718 2.64245 R9 2.87313 -0.01047 0.00023 -0.03237 -0.03216 2.84098 R10 2.63561 0.00161 -0.00004 0.00237 0.00228 2.63789 R11 2.05928 -0.00051 -0.00001 -0.00159 -0.00160 2.05768 R12 2.05605 0.00017 -0.00001 0.00045 0.00044 2.05648 R13 2.09705 -0.00275 -0.00028 -0.01160 -0.01188 2.08517 R14 3.46097 0.00408 0.00004 0.00482 0.00438 3.46535 R15 2.09573 -0.00248 -0.00006 -0.01066 -0.01073 2.08500 R16 2.11388 -0.00385 -0.00004 -0.01077 -0.01081 2.10307 R17 2.66531 0.00824 -0.00098 0.01802 0.01750 2.68281 R18 2.12371 -0.00479 0.00053 -0.01021 -0.00968 2.11402 R19 3.28107 -0.00433 -0.00441 -0.02943 -0.03369 3.24738 R20 2.71730 0.02590 0.00019 0.04404 0.04423 2.76153 A1 2.10248 0.00023 0.00012 0.00102 0.00108 2.10356 A2 2.08999 0.00023 -0.00001 0.00232 0.00233 2.09232 A3 2.09071 -0.00046 -0.00012 -0.00338 -0.00348 2.08723 A4 2.07949 0.00126 -0.00030 0.00589 0.00568 2.08517 A5 2.10095 -0.00042 0.00025 -0.00037 -0.00017 2.10078 A6 2.10272 -0.00084 0.00005 -0.00553 -0.00553 2.09719 A7 2.10517 -0.00243 0.00026 -0.01037 -0.01014 2.09503 A8 2.15730 -0.00194 0.00076 -0.01431 -0.01391 2.14340 A9 2.02068 0.00438 -0.00102 0.02491 0.02391 2.04459 A10 2.09052 0.00123 -0.00001 0.00468 0.00441 2.09493 A11 2.07022 -0.00202 -0.00020 0.00628 0.00588 2.07610 A12 2.12117 0.00076 0.00019 -0.00856 -0.00901 2.11215 A13 2.08835 -0.00005 -0.00021 0.00018 0.00009 2.08844 A14 2.09802 -0.00005 0.00004 -0.00090 -0.00092 2.09710 A15 2.09681 0.00010 0.00016 0.00070 0.00080 2.09760 A16 2.10034 -0.00024 0.00014 -0.00146 -0.00139 2.09895 A17 2.09178 -0.00027 -0.00014 -0.00238 -0.00251 2.08927 A18 2.09106 0.00051 -0.00001 0.00380 0.00380 2.09486 A19 1.95629 0.00323 0.00036 0.02000 0.02010 1.97639 A20 1.86483 0.00098 -0.00148 0.01437 0.01293 1.87776 A21 1.92828 -0.00140 0.00009 0.00034 0.00068 1.92896 A22 1.91514 -0.00453 0.00010 -0.00779 -0.00752 1.90762 A23 1.84292 0.00046 -0.00009 -0.00577 -0.00606 1.83687 A24 1.95808 0.00127 0.00111 -0.02160 -0.02107 1.93702 A25 1.87958 0.00476 -0.00004 0.03793 0.03791 1.91749 A26 2.04506 -0.00958 -0.00009 -0.03235 -0.03250 2.01256 A27 1.94308 0.00256 0.00024 0.00001 0.00010 1.94318 A28 1.91619 -0.00258 -0.00006 -0.01331 -0.01284 1.90334 A29 1.89759 -0.00165 0.00007 -0.00731 -0.00739 1.89020 A30 1.77753 0.00664 -0.00010 0.01329 0.01297 1.79050 A31 1.97753 0.01690 -0.00055 0.07135 0.07137 2.04890 A32 1.80328 -0.01258 0.00073 -0.02529 -0.02550 1.77778 A33 1.83172 0.00766 -0.00299 0.03243 0.02964 1.86136 A34 1.77784 0.00680 0.00453 0.06253 0.06763 1.84546 D1 -0.00041 0.00002 -0.00004 0.01118 0.01108 0.01067 D2 -3.13356 0.00115 -0.00014 0.01290 0.01254 -3.12102 D3 3.13741 -0.00054 0.00006 0.00192 0.00203 3.13944 D4 0.00426 0.00060 -0.00004 0.00363 0.00349 0.00775 D5 -0.00224 -0.00075 0.00008 -0.00251 -0.00232 -0.00456 D6 3.13497 -0.00028 0.00005 -0.01388 -0.01373 3.12124 D7 -3.14006 -0.00019 -0.00002 0.00674 0.00670 -3.13337 D8 -0.00286 0.00028 -0.00005 -0.00462 -0.00472 -0.00757 D9 0.00527 0.00146 -0.00006 -0.00341 -0.00360 0.00167 D10 3.13736 0.00235 -0.00012 0.02712 0.02647 -3.11936 D11 3.13841 0.00033 0.00004 -0.00510 -0.00503 3.13338 D12 -0.01269 0.00122 -0.00002 0.02543 0.02504 0.01236 D13 -0.00749 -0.00223 0.00013 -0.01308 -0.01271 -0.02019 D14 3.08060 -0.00298 -0.00030 0.03665 0.03715 3.11775 D15 -3.14028 -0.00303 0.00018 -0.04113 -0.04093 3.10198 D16 -0.05220 -0.00378 -0.00025 0.00860 0.00893 -0.04327 D17 0.18134 -0.00199 0.00003 -0.03375 -0.03357 0.14776 D18 2.27982 -0.00503 -0.00061 -0.02230 -0.02209 2.25773 D19 -1.86883 -0.00369 -0.00014 -0.03939 -0.03928 -1.90811 D20 -2.96934 -0.00117 -0.00002 -0.00474 -0.00448 -2.97382 D21 -0.87086 -0.00421 -0.00067 0.00671 0.00700 -0.86386 D22 1.26368 -0.00287 -0.00020 -0.01038 -0.01019 1.25349 D23 0.00477 0.00150 -0.00009 0.02176 0.02149 0.02626 D24 -3.13160 0.00049 -0.00011 0.02720 0.02707 -3.10453 D25 -3.08171 0.00236 0.00036 -0.02995 -0.02990 -3.11160 D26 0.06511 0.00135 0.00034 -0.02450 -0.02432 0.04079 D27 -1.19878 0.00142 0.00132 -0.05088 -0.04931 -1.24809 D28 0.97028 -0.00511 0.00114 -0.06076 -0.05941 0.91087 D29 3.00578 -0.00102 0.00113 -0.06564 -0.06455 2.94122 D30 1.88832 0.00067 0.00088 0.00020 0.00150 1.88982 D31 -2.22580 -0.00586 0.00069 -0.00968 -0.00861 -2.23441 D32 -0.19031 -0.00177 0.00069 -0.01457 -0.01375 -0.20406 D33 0.00003 -0.00002 -0.00001 -0.01408 -0.01404 -0.01401 D34 -3.13717 -0.00049 0.00002 -0.00270 -0.00258 -3.13975 D35 3.13641 0.00098 0.00000 -0.01952 -0.01963 3.11678 D36 -0.00080 0.00051 0.00003 -0.00814 -0.00817 -0.00897 D37 1.00352 -0.00078 0.00302 -0.05171 -0.04850 0.95501 D38 -0.85302 -0.00627 -0.00136 -0.12130 -0.12254 -0.97556 D39 3.12817 0.00110 0.00257 -0.02328 -0.02054 3.10763 D40 1.27164 -0.00439 -0.00180 -0.09287 -0.09457 1.17707 D41 -1.11222 -0.00047 0.00317 -0.04863 -0.04507 -1.15729 D42 -2.96875 -0.00595 -0.00120 -0.11821 -0.11911 -3.08786 D43 -0.66180 0.00357 0.00077 0.01717 0.01761 -0.64420 D44 1.48867 0.00050 0.00059 0.03268 0.03353 1.52220 D45 -2.78582 0.00089 0.00060 0.02565 0.02632 -2.75950 D46 -0.24513 -0.00230 -0.00241 0.02585 0.02343 -0.22170 D47 1.65206 0.00428 -0.00413 0.07302 0.06886 1.72092 Item Value Threshold Converged? Maximum Force 0.025895 0.000450 NO RMS Force 0.004570 0.000300 NO Maximum Displacement 0.198038 0.001800 NO RMS Displacement 0.040273 0.001200 NO Predicted change in Energy=-4.429555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.438657 -0.762413 -0.462390 2 6 0 -2.167889 -1.323366 -0.323814 3 6 0 -1.065205 -0.487181 -0.112615 4 6 0 -1.242829 0.912015 -0.039112 5 6 0 -2.516791 1.465197 -0.201357 6 6 0 -3.613560 0.625876 -0.404353 7 1 0 0.413637 -2.077787 -0.215452 8 1 0 -4.300764 -1.406482 -0.628899 9 1 0 -2.032484 -2.399734 -0.388333 10 6 0 0.324541 -1.002920 0.017514 11 6 0 -0.046411 1.784896 0.219371 12 1 0 -2.650828 2.545573 -0.179526 13 1 0 -4.607436 1.050054 -0.533039 14 1 0 0.289425 1.663742 1.273445 15 8 0 1.058452 1.572273 -0.646402 16 8 0 0.788311 -0.183338 -2.461786 17 16 0 1.381618 -0.043649 -1.133635 18 1 0 -0.285631 2.864317 0.048787 19 1 0 0.679105 -0.901081 1.057350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395968 0.000000 3 C 2.414823 1.399901 0.000000 4 C 2.793659 2.435922 1.412339 0.000000 5 C 2.424916 2.812972 2.434493 1.398324 0.000000 6 C 1.400466 2.428168 2.796091 2.415707 1.395912 7 H 4.078156 2.691685 2.174299 3.422556 4.597862 8 H 1.088935 2.156188 3.403015 3.882556 3.407622 9 H 2.159544 1.086768 2.160905 3.422454 3.899641 10 C 3.801291 2.536019 1.488057 2.475244 3.769969 11 C 4.296616 3.802238 2.512068 1.503380 2.526261 12 H 3.412251 3.901633 3.422905 2.161178 1.088878 13 H 2.157793 3.410028 3.884231 3.403469 2.157117 14 H 4.774720 4.184787 2.895281 2.153069 3.176368 15 O 5.070366 4.347191 3.006027 2.469947 3.604427 16 O 4.711706 3.822265 3.007731 3.345845 4.330232 17 S 4.919577 3.859078 2.688148 2.999832 4.282913 18 H 4.832810 4.606346 3.444753 2.176107 2.645409 19 H 4.391446 3.192383 2.140735 2.860660 4.171014 6 7 8 9 10 6 C 0.000000 7 H 4.854255 0.000000 8 H 2.157115 4.779871 0.000000 9 H 3.413850 2.473266 2.487874 0.000000 10 C 4.282475 1.103426 4.687660 2.769723 0.000000 11 C 3.802225 3.914209 5.385534 4.671714 2.819622 12 H 2.159314 5.546864 4.306154 4.988187 4.635024 13 H 1.088245 5.924140 2.477460 4.307245 5.370494 14 H 4.373268 4.028806 5.840807 4.966347 2.947827 15 O 4.773045 3.731548 6.131435 5.039576 2.758810 16 O 4.925884 2.962319 5.545651 4.143489 2.652117 17 S 5.092339 2.432646 5.865282 4.214582 1.833782 18 H 4.036220 4.998319 5.900871 5.563524 3.915203 19 H 4.784887 1.753606 5.281852 3.418870 1.103334 11 12 13 14 15 11 C 0.000000 12 H 2.742397 0.000000 13 H 4.680712 2.487943 0.000000 14 H 1.112896 3.396152 5.255402 0.000000 15 O 1.419681 3.863166 5.691033 2.070165 0.000000 16 O 3.429185 4.948065 5.861350 4.196731 2.539836 17 S 2.685790 4.886206 6.117652 3.146760 1.718440 18 H 1.118694 2.397475 4.723142 1.808829 1.989780 19 H 2.905693 4.949519 5.855235 2.603241 3.027236 16 17 18 19 16 O 0.000000 17 S 1.461339 0.000000 18 H 4.092008 3.554448 0.000000 19 H 3.593244 2.455429 4.015736 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799373 -0.899474 0.191506 2 6 0 1.603926 -1.428150 -0.298530 3 6 0 0.514561 -0.577493 -0.520770 4 6 0 0.630069 0.804141 -0.251609 5 6 0 1.824858 1.319951 0.259987 6 6 0 2.910026 0.468024 0.472591 7 1 0 -0.875130 -2.165861 -1.043668 8 1 0 3.650321 -1.555419 0.368713 9 1 0 1.514871 -2.492789 -0.497719 10 6 0 -0.801644 -1.065265 -1.014729 11 6 0 -0.544925 1.700207 -0.528384 12 1 0 1.904794 2.378876 0.500704 13 1 0 3.842142 0.862762 0.872114 14 1 0 -0.681856 1.815839 -1.626754 15 8 0 -1.773340 1.286645 0.050804 16 8 0 -1.739254 -0.829516 1.454894 17 16 0 -2.094074 -0.400770 0.103675 18 1 0 -0.395681 2.716006 -0.084138 19 1 0 -0.970995 -0.735771 -2.054008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456399 0.8033448 0.6714474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1196031495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.016963 0.005053 0.011750 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739956188096E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001805690 0.001311076 -0.000376580 2 6 0.001282197 0.000456452 0.000140882 3 6 0.001947484 0.003278233 0.001240802 4 6 0.002368805 -0.002522619 -0.001703614 5 6 0.000928090 -0.000332275 0.000252015 6 6 -0.001596947 -0.001972105 -0.000743319 7 1 -0.000565376 -0.000287837 -0.001296758 8 1 -0.000098295 -0.000373686 0.000088283 9 1 -0.000240932 -0.000531983 -0.000126160 10 6 -0.002762394 0.000485024 0.001379211 11 6 -0.009696377 0.011687805 0.005002994 12 1 -0.000363263 0.000056202 0.000292773 13 1 -0.000162523 0.000256528 0.000231395 14 1 0.002061430 0.000081291 -0.002394415 15 8 0.002399429 -0.014980972 0.003088681 16 8 0.002780368 -0.002960828 -0.000267699 17 16 -0.000231702 0.007512403 -0.005908139 18 1 0.001475488 -0.002074645 0.000730061 19 1 0.002280210 0.000911937 0.000369586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014980972 RMS 0.003467207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008842547 RMS 0.001886702 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -5.50D-03 DEPred=-4.43D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.0182D+00 9.2111D-01 Trust test= 1.24D+00 RLast= 3.07D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01267 0.01412 0.01652 0.01837 Eigenvalues --- 0.02075 0.02089 0.02108 0.02117 0.02119 Eigenvalues --- 0.02129 0.04423 0.05382 0.06503 0.07167 Eigenvalues --- 0.07950 0.09292 0.09814 0.11297 0.12313 Eigenvalues --- 0.13063 0.15920 0.15998 0.16000 0.16002 Eigenvalues --- 0.16550 0.18036 0.21999 0.22194 0.22952 Eigenvalues --- 0.23860 0.24420 0.25121 0.32139 0.32453 Eigenvalues --- 0.32889 0.33074 0.33253 0.34048 0.34875 Eigenvalues --- 0.34899 0.34994 0.35011 0.39977 0.41562 Eigenvalues --- 0.44428 0.45454 0.45843 0.46116 0.46853 Eigenvalues --- 0.64526 RFO step: Lambda=-1.84878578D-03 EMin= 7.66024156D-03 Quartic linear search produced a step of 0.57354. Iteration 1 RMS(Cart)= 0.03178613 RMS(Int)= 0.00115694 Iteration 2 RMS(Cart)= 0.00125607 RMS(Int)= 0.00044941 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00044941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 0.00145 0.00101 0.00364 0.00463 2.64263 R2 2.64650 -0.00125 -0.00476 -0.00027 -0.00505 2.64144 R3 2.05779 0.00029 0.00074 0.00101 0.00175 2.05954 R4 2.64543 0.00078 -0.00290 0.00467 0.00178 2.64721 R5 2.05369 0.00050 -0.00020 0.00198 0.00178 2.05547 R6 2.66893 -0.00159 0.00695 -0.00611 0.00097 2.66990 R7 2.81202 0.00013 -0.00581 -0.00057 -0.00651 2.80551 R8 2.64245 0.00097 -0.00412 0.00610 0.00201 2.64446 R9 2.84098 -0.00040 -0.01844 0.01574 -0.00251 2.83847 R10 2.63789 0.00191 0.00131 0.00517 0.00647 2.64436 R11 2.05768 0.00011 -0.00092 0.00093 0.00002 2.05770 R12 2.05648 0.00022 0.00025 0.00070 0.00095 2.05743 R13 2.08517 0.00051 -0.00681 0.00416 -0.00265 2.08252 R14 3.46535 0.00153 0.00251 0.00889 0.01059 3.47594 R15 2.08500 0.00117 -0.00615 0.00725 0.00110 2.08610 R16 2.10307 -0.00165 -0.00620 -0.00123 -0.00744 2.09563 R17 2.68281 0.00417 0.01004 0.00741 0.01815 2.70096 R18 2.11402 -0.00243 -0.00555 -0.00226 -0.00781 2.10621 R19 3.24738 -0.00518 -0.01932 -0.04771 -0.06690 3.18048 R20 2.76153 -0.00060 0.02537 -0.01711 0.00825 2.76978 A1 2.10356 -0.00063 0.00062 -0.00348 -0.00288 2.10068 A2 2.09232 0.00006 0.00134 -0.00084 0.00049 2.09280 A3 2.08723 0.00056 -0.00200 0.00446 0.00246 2.08969 A4 2.08517 0.00104 0.00326 0.00369 0.00695 2.09213 A5 2.10078 -0.00085 -0.00010 -0.00470 -0.00480 2.09598 A6 2.09719 -0.00019 -0.00317 0.00105 -0.00212 2.09506 A7 2.09503 -0.00033 -0.00582 0.00171 -0.00406 2.09096 A8 2.14340 -0.00145 -0.00798 -0.00081 -0.00873 2.13466 A9 2.04459 0.00177 0.01371 -0.00081 0.01254 2.05713 A10 2.09493 -0.00034 0.00253 -0.00499 -0.00265 2.09228 A11 2.07610 -0.00158 0.00337 -0.00394 -0.00072 2.07537 A12 2.11215 0.00192 -0.00517 0.00885 0.00337 2.11553 A13 2.08844 0.00080 0.00005 0.00550 0.00560 2.09404 A14 2.09710 -0.00009 -0.00053 0.00037 -0.00019 2.09690 A15 2.09760 -0.00071 0.00046 -0.00579 -0.00537 2.09223 A16 2.09895 -0.00055 -0.00079 -0.00209 -0.00290 2.09605 A17 2.08927 0.00048 -0.00144 0.00348 0.00202 2.09129 A18 2.09486 0.00007 0.00218 -0.00120 0.00096 2.09581 A19 1.97639 -0.00011 0.01153 -0.01073 0.00082 1.97721 A20 1.87776 0.00175 0.00742 0.00095 0.00869 1.88645 A21 1.92896 0.00009 0.00039 0.01254 0.01278 1.94174 A22 1.90762 -0.00199 -0.00431 -0.00263 -0.00674 1.90088 A23 1.83687 0.00086 -0.00347 0.00744 0.00374 1.84061 A24 1.93702 -0.00073 -0.01208 -0.00796 -0.02074 1.91628 A25 1.91749 0.00235 0.02174 0.00765 0.02866 1.94616 A26 2.01256 -0.00458 -0.01864 -0.01170 -0.03062 1.98194 A27 1.94318 0.00280 0.00006 0.02667 0.02650 1.96968 A28 1.90334 -0.00228 -0.00737 -0.02666 -0.03303 1.87031 A29 1.89020 -0.00068 -0.00424 0.00613 0.00107 1.89127 A30 1.79050 0.00243 0.00744 -0.00236 0.00484 1.79534 A31 2.04890 0.00884 0.04093 0.03107 0.07292 2.12182 A32 1.77778 -0.00655 -0.01463 -0.01855 -0.03418 1.74360 A33 1.86136 0.00222 0.01700 -0.01315 0.00477 1.86613 A34 1.84546 0.00374 0.03879 0.04939 0.08841 1.93387 D1 0.01067 -0.00009 0.00636 -0.00508 0.00119 0.01186 D2 -3.12102 0.00037 0.00719 -0.01016 -0.00332 -3.12434 D3 3.13944 -0.00014 0.00116 0.00870 0.00995 -3.13379 D4 0.00775 0.00032 0.00200 0.00362 0.00544 0.01319 D5 -0.00456 -0.00030 -0.00133 0.00429 0.00315 -0.00141 D6 3.12124 0.00016 -0.00788 0.01788 0.01012 3.13136 D7 -3.13337 -0.00024 0.00384 -0.00941 -0.00558 -3.13895 D8 -0.00757 0.00021 -0.00271 0.00419 0.00139 -0.00618 D9 0.00167 0.00067 -0.00207 -0.00427 -0.00658 -0.00491 D10 -3.11936 0.00088 0.01518 -0.00943 0.00490 -3.11446 D11 3.13338 0.00020 -0.00288 0.00076 -0.00209 3.13130 D12 0.01236 0.00041 0.01436 -0.00439 0.00939 0.02175 D13 -0.02019 -0.00085 -0.00729 0.01461 0.00777 -0.01243 D14 3.11775 -0.00156 0.02131 -0.00804 0.01411 3.13185 D15 3.10198 -0.00108 -0.02347 0.01948 -0.00345 3.09853 D16 -0.04327 -0.00180 0.00512 -0.00317 0.00289 -0.04038 D17 0.14776 -0.00077 -0.01926 0.00643 -0.01257 0.13520 D18 2.25773 -0.00212 -0.01267 -0.00294 -0.01451 2.24322 D19 -1.90811 -0.00185 -0.02253 -0.00458 -0.02673 -1.93484 D20 -2.97382 -0.00054 -0.00257 0.00139 -0.00112 -2.97494 D21 -0.86386 -0.00190 0.00402 -0.00799 -0.00306 -0.86692 D22 1.25349 -0.00163 -0.00584 -0.00963 -0.01528 1.23821 D23 0.02626 0.00047 0.01232 -0.01534 -0.00338 0.02288 D24 -3.10453 -0.00016 0.01552 -0.02427 -0.00884 -3.11337 D25 -3.11160 0.00120 -0.01715 0.00782 -0.00986 -3.12146 D26 0.04079 0.00058 -0.01395 -0.00111 -0.01532 0.02547 D27 -1.24809 0.00162 -0.02828 0.01703 -0.01038 -1.25846 D28 0.91087 -0.00296 -0.03408 -0.02116 -0.05430 0.85657 D29 2.94122 -0.00088 -0.03702 -0.01282 -0.05005 2.89118 D30 1.88982 0.00089 0.00086 -0.00588 -0.00396 1.88585 D31 -2.23441 -0.00369 -0.00494 -0.04407 -0.04788 -2.28230 D32 -0.20406 -0.00160 -0.00789 -0.03573 -0.04363 -0.24769 D33 -0.01401 0.00011 -0.00805 0.00598 -0.00202 -0.01603 D34 -3.13975 -0.00035 -0.00148 -0.00770 -0.00902 3.13441 D35 3.11678 0.00074 -0.01126 0.01495 0.00346 3.12023 D36 -0.00897 0.00029 -0.00468 0.00127 -0.00355 -0.01251 D37 0.95501 0.00020 -0.02782 0.02221 -0.00612 0.94889 D38 -0.97556 -0.00204 -0.07028 -0.02014 -0.09077 -1.06633 D39 3.10763 -0.00004 -0.01178 0.00807 -0.00380 3.10383 D40 1.17707 -0.00228 -0.05424 -0.03427 -0.08845 1.08861 D41 -1.15729 -0.00060 -0.02585 0.01099 -0.01477 -1.17206 D42 -3.08786 -0.00284 -0.06831 -0.03136 -0.09942 3.09591 D43 -0.64420 0.00211 0.01010 0.03379 0.04345 -0.60074 D44 1.52220 0.00002 0.01923 0.01387 0.03407 1.55626 D45 -2.75950 -0.00051 0.01509 0.00890 0.02441 -2.73508 D46 -0.22170 -0.00109 0.01344 -0.03057 -0.01738 -0.23908 D47 1.72092 0.00007 0.03949 -0.03550 0.00316 1.72408 Item Value Threshold Converged? Maximum Force 0.008843 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.161990 0.001800 NO RMS Displacement 0.031892 0.001200 NO Predicted change in Energy=-1.724755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444346 -0.760499 -0.470883 2 6 0 -2.166100 -1.311019 -0.334546 3 6 0 -1.066309 -0.473496 -0.107879 4 6 0 -1.253649 0.924373 -0.024102 5 6 0 -2.533800 1.466918 -0.182675 6 6 0 -3.629362 0.622988 -0.396370 7 1 0 0.400919 -2.068664 -0.229330 8 1 0 -4.301458 -1.412087 -0.639971 9 1 0 -2.024886 -2.386931 -0.409289 10 6 0 0.318021 -0.996451 0.011382 11 6 0 -0.062336 1.802609 0.232106 12 1 0 -2.679105 2.545413 -0.145151 13 1 0 -4.627048 1.042902 -0.513273 14 1 0 0.296598 1.706242 1.276939 15 8 0 1.048259 1.522492 -0.622860 16 8 0 0.871890 -0.269060 -2.491644 17 16 0 1.389922 -0.042462 -1.139390 18 1 0 -0.266572 2.879292 0.028922 19 1 0 0.695964 -0.896569 1.043766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398418 0.000000 3 C 2.422644 1.400843 0.000000 4 C 2.799564 2.434320 1.412852 0.000000 5 C 2.423539 2.806279 2.433995 1.399388 0.000000 6 C 1.397791 2.425972 2.802632 2.423516 1.399335 7 H 4.068870 2.678559 2.170730 3.426073 4.595116 8 H 1.089862 2.159457 3.410317 3.889405 3.409164 9 H 2.159616 1.087710 2.161238 3.421682 3.893905 10 C 3.800482 2.527741 1.484613 2.482130 3.773424 11 C 4.301361 3.800209 2.510817 1.502054 2.528412 12 H 3.408922 3.895011 3.422910 2.162025 1.088886 13 H 2.157043 3.410154 3.891358 3.410742 2.161197 14 H 4.809818 4.214928 2.920016 2.169629 3.193572 15 O 5.041690 4.294648 2.953061 2.452557 3.609431 16 O 4.791125 3.868867 3.079082 3.468568 4.465835 17 S 4.932811 3.860349 2.698680 3.027722 4.311510 18 H 4.857585 4.615086 3.449563 2.190626 2.679533 19 H 4.410765 3.203579 2.147297 2.873528 4.185882 6 7 8 9 10 6 C 0.000000 7 H 4.849335 0.000000 8 H 2.156985 4.765717 0.000000 9 H 3.410883 2.453204 2.487230 0.000000 10 C 4.286103 1.102023 4.683652 2.756740 0.000000 11 C 3.809220 3.926102 5.391191 4.670678 2.833395 12 H 2.159124 5.548274 4.305657 4.982548 4.642421 13 H 1.088747 5.919705 2.479723 4.306484 5.374750 14 H 4.403017 4.065666 5.877128 4.998671 2.984400 15 O 4.768704 3.670193 6.101763 4.977290 2.698255 16 O 5.044521 2.928899 5.612373 4.148842 2.664772 17 S 5.117432 2.431425 5.875124 4.206007 1.839386 18 H 4.071871 4.999451 5.928208 5.569273 3.919623 19 H 4.805361 1.755457 5.298580 3.425722 1.103917 11 12 13 14 15 11 C 0.000000 12 H 2.746191 0.000000 13 H 4.687146 2.487476 0.000000 14 H 1.108961 3.403140 5.280830 0.000000 15 O 1.429284 3.894588 5.696588 2.051339 0.000000 16 O 3.547310 5.102633 5.989450 4.293599 2.594826 17 S 2.719253 4.923676 6.146052 3.176785 1.683038 18 H 1.114560 2.441740 4.762358 1.802985 1.998626 19 H 2.918796 4.965064 5.875404 2.643575 2.958650 16 17 18 19 16 O 0.000000 17 S 1.465707 0.000000 18 H 4.190641 3.556061 0.000000 19 H 3.594974 2.444840 4.026601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789642 -0.947133 0.182656 2 6 0 1.578353 -1.430412 -0.322115 3 6 0 0.510118 -0.549526 -0.534896 4 6 0 0.660351 0.822402 -0.232581 5 6 0 1.869708 1.292370 0.291703 6 6 0 2.936396 0.408581 0.489774 7 1 0 -0.897403 -2.106349 -1.089201 8 1 0 3.623510 -1.630658 0.341577 9 1 0 1.463763 -2.488964 -0.544491 10 6 0 -0.809490 -1.009109 -1.036388 11 6 0 -0.493799 1.751210 -0.480415 12 1 0 1.981391 2.344053 0.550863 13 1 0 3.880239 0.773697 0.891300 14 1 0 -0.651125 1.923922 -1.564487 15 8 0 -1.731964 1.279423 0.055512 16 8 0 -1.838871 -0.925028 1.420095 17 16 0 -2.107394 -0.360750 0.094282 18 1 0 -0.368368 2.740146 0.018100 19 1 0 -0.994681 -0.649302 -2.063460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398145 0.7950897 0.6631612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4905861519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.016383 0.002904 0.007807 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759619891452E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435155 -0.000854820 0.000338609 2 6 -0.000357493 0.000422547 0.000229619 3 6 -0.000050932 0.002613729 -0.000078318 4 6 0.000594607 -0.000729252 -0.000028928 5 6 -0.000106258 -0.001276956 0.000257376 6 6 0.000769641 0.001041366 0.000084939 7 1 -0.000915868 -0.001239358 -0.000889374 8 1 0.000474618 -0.000143389 -0.000132679 9 1 -0.000205481 -0.000181305 -0.000173882 10 6 -0.000266836 -0.000406307 0.000485778 11 6 -0.005088539 0.004526637 -0.000260083 12 1 -0.000110164 0.000020992 0.000170612 13 1 0.000352918 0.000346282 0.000027235 14 1 0.000092429 -0.000700931 -0.000222611 15 8 0.002048530 -0.001773085 0.001884308 16 8 0.002275355 0.000580371 0.006617769 17 16 -0.001225257 -0.001067581 -0.008330540 18 1 0.000163823 -0.002026444 -0.000248957 19 1 0.001119755 0.000847503 0.000269125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330540 RMS 0.001883844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006999440 RMS 0.000957112 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -1.97D-03 DEPred=-1.72D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.0182D+00 7.7571D-01 Trust test= 1.14D+00 RLast= 2.59D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00765 0.01220 0.01411 0.01623 0.01719 Eigenvalues --- 0.02075 0.02089 0.02108 0.02117 0.02119 Eigenvalues --- 0.02133 0.04356 0.04933 0.06433 0.07087 Eigenvalues --- 0.08093 0.09310 0.09791 0.11793 0.12215 Eigenvalues --- 0.12935 0.15927 0.15992 0.16000 0.16004 Eigenvalues --- 0.16741 0.17477 0.21998 0.22209 0.22937 Eigenvalues --- 0.23522 0.24407 0.25174 0.32105 0.32441 Eigenvalues --- 0.32690 0.33067 0.33312 0.33985 0.34875 Eigenvalues --- 0.34904 0.34998 0.35012 0.39964 0.41564 Eigenvalues --- 0.44366 0.45459 0.45851 0.46278 0.47018 Eigenvalues --- 0.68780 RFO step: Lambda=-4.03567199D-04 EMin= 7.65294004D-03 Quartic linear search produced a step of 0.17095. Iteration 1 RMS(Cart)= 0.01290282 RMS(Int)= 0.00020650 Iteration 2 RMS(Cart)= 0.00022689 RMS(Int)= 0.00012072 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64263 -0.00104 0.00079 -0.00278 -0.00197 2.64066 R2 2.64144 0.00050 -0.00086 0.00102 0.00018 2.64163 R3 2.05954 -0.00027 0.00030 -0.00093 -0.00063 2.05891 R4 2.64721 -0.00015 0.00030 -0.00037 -0.00008 2.64713 R5 2.05547 0.00016 0.00030 0.00037 0.00068 2.05615 R6 2.66990 -0.00131 0.00017 -0.00215 -0.00195 2.66796 R7 2.80551 0.00049 -0.00111 0.00008 -0.00102 2.80449 R8 2.64446 -0.00104 0.00034 -0.00304 -0.00271 2.64175 R9 2.83847 -0.00181 -0.00043 -0.00574 -0.00612 2.83235 R10 2.64436 -0.00144 0.00111 -0.00397 -0.00285 2.64151 R11 2.05770 0.00004 0.00000 0.00006 0.00006 2.05776 R12 2.05743 -0.00019 0.00016 -0.00071 -0.00055 2.05688 R13 2.08252 0.00133 -0.00045 0.00398 0.00352 2.08604 R14 3.47594 0.00034 0.00181 0.00021 0.00189 3.47782 R15 2.08610 0.00071 0.00019 0.00096 0.00115 2.08725 R16 2.09563 -0.00012 -0.00127 0.00056 -0.00071 2.09492 R17 2.70096 0.00226 0.00310 0.00266 0.00585 2.70680 R18 2.10621 -0.00194 -0.00134 -0.00662 -0.00795 2.09826 R19 3.18048 0.00088 -0.01144 0.01032 -0.00113 3.17935 R20 2.76978 -0.00700 0.00141 -0.01039 -0.00898 2.76080 A1 2.10068 -0.00024 -0.00049 -0.00076 -0.00125 2.09944 A2 2.09280 -0.00029 0.00008 -0.00221 -0.00214 2.09066 A3 2.08969 0.00053 0.00042 0.00296 0.00336 2.09305 A4 2.09213 0.00002 0.00119 0.00072 0.00188 2.09401 A5 2.09598 -0.00026 -0.00082 -0.00193 -0.00273 2.09325 A6 2.09506 0.00025 -0.00036 0.00118 0.00083 2.09589 A7 2.09096 -0.00011 -0.00069 -0.00102 -0.00170 2.08926 A8 2.13466 -0.00103 -0.00149 -0.00672 -0.00807 2.12660 A9 2.05713 0.00114 0.00214 0.00770 0.00967 2.06681 A10 2.09228 0.00027 -0.00045 0.00049 0.00004 2.09233 A11 2.07537 -0.00015 -0.00012 0.00478 0.00452 2.07990 A12 2.11553 -0.00012 0.00058 -0.00526 -0.00456 2.11096 A13 2.09404 0.00018 0.00096 0.00110 0.00203 2.09607 A14 2.09690 -0.00001 -0.00003 -0.00023 -0.00025 2.09666 A15 2.09223 -0.00017 -0.00092 -0.00088 -0.00178 2.09045 A16 2.09605 -0.00011 -0.00050 -0.00044 -0.00093 2.09513 A17 2.09129 0.00052 0.00035 0.00326 0.00360 2.09489 A18 2.09581 -0.00041 0.00016 -0.00283 -0.00268 2.09314 A19 1.97721 -0.00052 0.00014 -0.00634 -0.00612 1.97109 A20 1.88645 0.00029 0.00149 -0.00102 0.00062 1.88707 A21 1.94174 0.00028 0.00219 0.00312 0.00515 1.94688 A22 1.90088 0.00011 -0.00115 0.00399 0.00286 1.90374 A23 1.84061 0.00058 0.00064 0.00703 0.00767 1.84828 A24 1.91628 -0.00078 -0.00355 -0.00684 -0.01050 1.90578 A25 1.94616 -0.00060 0.00490 -0.00616 -0.00139 1.94476 A26 1.98194 -0.00031 -0.00523 0.00328 -0.00231 1.97963 A27 1.96968 0.00035 0.00453 -0.00040 0.00420 1.97388 A28 1.87031 -0.00047 -0.00565 -0.00301 -0.00838 1.86193 A29 1.89127 0.00057 0.00018 0.00717 0.00720 1.89846 A30 1.79534 0.00055 0.00083 -0.00021 0.00061 1.79595 A31 2.12182 0.00124 0.01246 0.00735 0.01968 2.14149 A32 1.74360 -0.00146 -0.00584 -0.00421 -0.01032 1.73329 A33 1.86613 0.00009 0.00082 0.00135 0.00242 1.86855 A34 1.93387 0.00016 0.01511 0.00990 0.02497 1.95885 D1 0.01186 -0.00005 0.00020 -0.00074 -0.00055 0.01131 D2 -3.12434 0.00016 -0.00057 0.00331 0.00265 -3.12169 D3 -3.13379 -0.00019 0.00170 -0.00654 -0.00481 -3.13860 D4 0.01319 0.00002 0.00093 -0.00249 -0.00160 0.01159 D5 -0.00141 -0.00010 0.00054 -0.00069 -0.00011 -0.00152 D6 3.13136 -0.00002 0.00173 -0.00211 -0.00036 3.13100 D7 -3.13895 0.00004 -0.00095 0.00511 0.00417 -3.13478 D8 -0.00618 0.00012 0.00024 0.00369 0.00392 -0.00226 D9 -0.00491 0.00019 -0.00113 -0.00071 -0.00189 -0.00681 D10 -3.11446 0.00018 0.00084 0.00087 0.00150 -3.11296 D11 3.13130 -0.00002 -0.00036 -0.00477 -0.00512 3.12618 D12 0.02175 -0.00003 0.00161 -0.00319 -0.00172 0.02003 D13 -0.01243 -0.00018 0.00133 0.00358 0.00501 -0.00742 D14 3.13185 -0.00044 0.00241 -0.00225 0.00027 3.13213 D15 3.09853 -0.00021 -0.00059 0.00181 0.00141 3.09994 D16 -0.04038 -0.00046 0.00049 -0.00402 -0.00332 -0.04369 D17 0.13520 -0.00017 -0.00215 0.00529 0.00319 0.13839 D18 2.24322 -0.00015 -0.00248 0.00559 0.00333 2.24655 D19 -1.93484 -0.00076 -0.00457 -0.00161 -0.00610 -1.94094 D20 -2.97494 -0.00016 -0.00019 0.00699 0.00673 -2.96821 D21 -0.86692 -0.00015 -0.00052 0.00729 0.00687 -0.86005 D22 1.23821 -0.00075 -0.00261 0.00009 -0.00256 1.23565 D23 0.02288 0.00004 -0.00058 -0.00499 -0.00566 0.01722 D24 -3.11337 -0.00009 -0.00151 -0.00436 -0.00590 -3.11927 D25 -3.12146 0.00030 -0.00169 0.00100 -0.00083 -3.12229 D26 0.02547 0.00016 -0.00262 0.00162 -0.00107 0.02441 D27 -1.25846 0.00032 -0.00177 -0.01499 -0.01656 -1.27502 D28 0.85657 -0.00097 -0.00928 -0.02118 -0.03018 0.82639 D29 2.89118 -0.00023 -0.00856 -0.01947 -0.02806 2.86312 D30 1.88585 0.00007 -0.00068 -0.02092 -0.02135 1.86450 D31 -2.28230 -0.00123 -0.00819 -0.02710 -0.03498 -2.31727 D32 -0.24769 -0.00049 -0.00746 -0.02540 -0.03285 -0.28054 D33 -0.01603 0.00010 -0.00035 0.00357 0.00323 -0.01280 D34 3.13441 0.00002 -0.00154 0.00496 0.00345 3.13786 D35 3.12023 0.00024 0.00059 0.00295 0.00348 3.12371 D36 -0.01251 0.00016 -0.00061 0.00434 0.00369 -0.00882 D37 0.94889 -0.00059 -0.00105 0.00279 0.00144 0.95033 D38 -1.06633 -0.00018 -0.01552 -0.00678 -0.02246 -1.08879 D39 3.10383 -0.00097 -0.00065 -0.00315 -0.00391 3.09993 D40 1.08861 -0.00057 -0.01512 -0.01271 -0.02780 1.06081 D41 -1.17206 -0.00063 -0.00252 0.00374 0.00109 -1.17097 D42 3.09591 -0.00023 -0.01700 -0.00583 -0.02281 3.07310 D43 -0.60074 0.00121 0.00743 0.03890 0.04637 -0.55437 D44 1.55626 -0.00011 0.00582 0.03101 0.03707 1.59333 D45 -2.73508 0.00059 0.00417 0.03775 0.04211 -2.69298 D46 -0.23908 -0.00084 -0.00297 -0.02952 -0.03262 -0.27170 D47 1.72408 -0.00139 0.00054 -0.02661 -0.02633 1.69775 Item Value Threshold Converged? Maximum Force 0.006999 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.050248 0.001800 NO RMS Displacement 0.012934 0.001200 NO Predicted change in Energy=-2.423890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.442682 -0.759842 -0.467973 2 6 0 -2.163805 -1.306785 -0.333850 3 6 0 -1.064412 -0.468817 -0.107169 4 6 0 -1.254608 0.927636 -0.023601 5 6 0 -2.535505 1.466442 -0.176136 6 6 0 -3.629636 0.623317 -0.390454 7 1 0 0.384836 -2.074698 -0.243808 8 1 0 -4.295967 -1.414743 -0.641426 9 1 0 -2.022292 -2.382655 -0.413671 10 6 0 0.316090 -1.001634 0.005935 11 6 0 -0.071718 1.812029 0.231481 12 1 0 -2.683734 2.544368 -0.133182 13 1 0 -4.626259 1.045541 -0.505375 14 1 0 0.275990 1.730594 1.280972 15 8 0 1.055055 1.509683 -0.599589 16 8 0 0.895450 -0.282836 -2.493396 17 16 0 1.393806 -0.047012 -1.140467 18 1 0 -0.269191 2.880382 0.002332 19 1 0 0.705184 -0.904977 1.035127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397376 0.000000 3 C 2.423023 1.400800 0.000000 4 C 2.798700 2.432187 1.411821 0.000000 5 C 2.421669 2.802468 2.431892 1.397955 0.000000 6 C 1.397888 2.424286 2.802389 2.422386 1.397825 7 H 4.053269 2.663339 2.167452 3.427868 4.590496 8 H 1.089530 2.156936 3.409275 3.888228 3.408365 9 H 2.157308 1.088069 2.162003 3.420457 3.890419 10 C 3.796237 2.521597 1.484073 2.487980 3.775731 11 C 4.297343 3.797819 2.510454 1.498815 2.521077 12 H 3.406743 3.891270 3.420843 2.160610 1.088918 13 H 2.159089 3.409771 3.890836 3.407938 2.157964 14 H 4.805164 4.217336 2.925922 2.165498 3.177648 15 O 5.039614 4.285344 2.940932 2.450527 3.615702 16 O 4.811368 3.882158 3.093497 3.491114 4.494566 17 S 4.934773 3.859307 2.699714 3.035033 4.319718 18 H 4.852161 4.608140 3.444053 2.187449 2.677173 19 H 4.414200 3.204161 2.150941 2.884469 4.194383 6 7 8 9 10 6 C 0.000000 7 H 4.839089 0.000000 8 H 2.158859 4.743792 0.000000 9 H 3.408807 2.432686 2.481597 0.000000 10 C 4.285598 1.103886 4.675554 2.747967 0.000000 11 C 3.802449 3.942206 5.386864 4.670796 2.849204 12 H 2.156701 5.546543 4.304900 4.979131 4.646766 13 H 1.088456 5.908925 2.486081 4.305994 5.373935 14 H 4.390176 4.100860 5.872951 5.007268 3.015360 15 O 4.772391 3.663818 6.098152 4.965373 2.686902 16 O 5.071477 2.920983 5.626883 4.153036 2.664392 17 S 5.123166 2.435883 5.873095 4.201569 1.840383 18 H 4.067090 5.004114 5.922622 5.562911 3.925890 19 H 4.812342 1.762539 5.299264 3.423693 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.737139 0.000000 13 H 4.676997 2.481615 0.000000 14 H 1.108586 3.379650 5.262355 0.000000 15 O 1.432379 3.907257 5.701020 2.047499 0.000000 16 O 3.570550 5.135587 6.017149 4.322440 2.612490 17 S 2.736062 4.935201 6.151276 3.205115 1.682439 18 H 1.110353 2.441575 4.754834 1.803928 1.998688 19 H 2.937949 4.974706 5.882342 2.681582 2.936885 16 17 18 19 16 O 0.000000 17 S 1.460954 0.000000 18 H 4.194162 3.555444 0.000000 19 H 3.587999 2.437932 4.042897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785655 -0.959669 0.179016 2 6 0 1.571038 -1.431113 -0.326063 3 6 0 0.507802 -0.543219 -0.534424 4 6 0 0.667689 0.824796 -0.224247 5 6 0 1.881124 1.283649 0.296623 6 6 0 2.941640 0.394012 0.490960 7 1 0 -0.892192 -2.104367 -1.082767 8 1 0 3.611475 -1.652537 0.337233 9 1 0 1.449924 -2.489096 -0.549441 10 6 0 -0.810957 -1.004511 -1.034979 11 6 0 -0.473700 1.766325 -0.463414 12 1 0 2.001936 2.334111 0.556770 13 1 0 3.886380 0.754886 0.893421 14 1 0 -0.618147 1.961116 -1.545151 15 8 0 -1.725318 1.282863 0.038011 16 8 0 -1.865255 -0.935359 1.410968 17 16 0 -2.111040 -0.353824 0.093472 18 1 0 -0.354684 2.737356 0.061770 19 1 0 -1.005226 -0.641945 -2.060054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9393289 0.7936698 0.6608528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3984462060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002496 0.000941 0.002265 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762930784899E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127011 -0.000631602 -0.000056266 2 6 -0.000505253 -0.000459757 -0.000022131 3 6 0.000168101 0.001647269 -0.000212216 4 6 0.000812332 -0.001593323 0.000456159 5 6 -0.001088077 0.000229332 0.000090242 6 6 -0.000251119 0.000477497 -0.000001058 7 1 -0.000471424 -0.000320190 -0.000320881 8 1 0.000092271 0.000023160 0.000009921 9 1 -0.000044955 -0.000134251 0.000019513 10 6 0.000302077 -0.000544047 0.000093922 11 6 -0.001507347 0.001610777 -0.001236729 12 1 -0.000062402 0.000239011 0.000096741 13 1 0.000008654 0.000033870 0.000008496 14 1 0.000173094 -0.000340027 0.000184616 15 8 0.002100666 -0.001351010 0.001006146 16 8 0.000461919 0.000794482 0.003693989 17 16 -0.000384346 0.000212283 -0.003509546 18 1 -0.000153508 -0.000316986 -0.000362006 19 1 0.000476329 0.000423511 0.000061090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693989 RMS 0.000946190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706660 RMS 0.000518517 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -3.31D-04 DEPred=-2.42D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.0182D+00 3.8003D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00704 0.00851 0.01412 0.01564 0.01676 Eigenvalues --- 0.02077 0.02091 0.02108 0.02117 0.02120 Eigenvalues --- 0.02136 0.04282 0.05161 0.06517 0.07098 Eigenvalues --- 0.07985 0.09324 0.09841 0.11330 0.12271 Eigenvalues --- 0.13026 0.15987 0.15999 0.16003 0.16074 Eigenvalues --- 0.16669 0.19580 0.21999 0.22260 0.22971 Eigenvalues --- 0.23633 0.24454 0.25310 0.32204 0.32441 Eigenvalues --- 0.32881 0.33135 0.33294 0.34133 0.34894 Eigenvalues --- 0.34918 0.34998 0.35030 0.39760 0.41605 Eigenvalues --- 0.44112 0.45485 0.45831 0.46627 0.49287 Eigenvalues --- 0.62643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.30096914D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60145 -0.60145 Iteration 1 RMS(Cart)= 0.01446538 RMS(Int)= 0.00039049 Iteration 2 RMS(Cart)= 0.00042429 RMS(Int)= 0.00019146 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00019146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64066 0.00011 -0.00118 0.00105 -0.00010 2.64056 R2 2.64163 0.00058 0.00011 0.00135 0.00152 2.64314 R3 2.05891 -0.00009 -0.00038 -0.00014 -0.00052 2.05839 R4 2.64713 0.00092 -0.00005 0.00337 0.00329 2.65042 R5 2.05615 0.00013 0.00041 0.00044 0.00085 2.05700 R6 2.66796 -0.00082 -0.00117 -0.00120 -0.00231 2.66565 R7 2.80449 0.00066 -0.00061 0.00144 0.00092 2.80541 R8 2.64175 0.00132 -0.00163 0.00508 0.00342 2.64517 R9 2.83235 0.00040 -0.00368 0.00550 0.00184 2.83419 R10 2.64151 0.00015 -0.00172 0.00152 -0.00017 2.64134 R11 2.05776 0.00025 0.00004 0.00103 0.00107 2.05882 R12 2.05688 0.00000 -0.00033 0.00014 -0.00019 2.05669 R13 2.08604 0.00035 0.00212 0.00045 0.00257 2.08861 R14 3.47782 0.00012 0.00113 0.00294 0.00404 3.48187 R15 2.08725 0.00026 0.00069 0.00003 0.00072 2.08797 R16 2.09492 0.00025 -0.00043 0.00198 0.00155 2.09647 R17 2.70680 0.00109 0.00352 0.00150 0.00495 2.71175 R18 2.09826 -0.00020 -0.00478 0.00007 -0.00471 2.09356 R19 3.17935 -0.00068 -0.00068 -0.00996 -0.01075 3.16860 R20 2.76080 -0.00371 -0.00540 -0.00402 -0.00942 2.75138 A1 2.09944 -0.00004 -0.00075 -0.00021 -0.00093 2.09851 A2 2.09066 -0.00002 -0.00129 0.00051 -0.00079 2.08987 A3 2.09305 0.00006 0.00202 -0.00028 0.00173 2.09478 A4 2.09401 0.00010 0.00113 0.00066 0.00173 2.09574 A5 2.09325 -0.00011 -0.00164 -0.00045 -0.00206 2.09119 A6 2.09589 0.00001 0.00050 -0.00019 0.00034 2.09623 A7 2.08926 0.00003 -0.00103 0.00025 -0.00075 2.08851 A8 2.12660 -0.00029 -0.00485 -0.00007 -0.00467 2.12192 A9 2.06681 0.00026 0.00582 -0.00006 0.00548 2.07229 A10 2.09233 0.00002 0.00003 -0.00096 -0.00089 2.09144 A11 2.07990 -0.00027 0.00272 0.00159 0.00394 2.08384 A12 2.11096 0.00025 -0.00274 -0.00065 -0.00312 2.10784 A13 2.09607 -0.00001 0.00122 0.00062 0.00178 2.09785 A14 2.09666 0.00002 -0.00015 -0.00025 -0.00037 2.09629 A15 2.09045 -0.00001 -0.00107 -0.00036 -0.00140 2.08905 A16 2.09513 -0.00009 -0.00056 -0.00034 -0.00088 2.09424 A17 2.09489 0.00008 0.00216 -0.00030 0.00185 2.09674 A18 2.09314 0.00001 -0.00161 0.00066 -0.00096 2.09218 A19 1.97109 -0.00055 -0.00368 -0.00160 -0.00513 1.96596 A20 1.88707 0.00035 0.00037 -0.00160 -0.00110 1.88597 A21 1.94688 0.00028 0.00309 0.00026 0.00312 1.95000 A22 1.90374 0.00031 0.00172 0.00189 0.00360 1.90734 A23 1.84828 0.00030 0.00461 0.00342 0.00807 1.85635 A24 1.90578 -0.00071 -0.00632 -0.00232 -0.00871 1.89707 A25 1.94476 -0.00049 -0.00084 -0.00472 -0.00548 1.93929 A26 1.97963 0.00060 -0.00139 0.00719 0.00497 1.98460 A27 1.97388 -0.00004 0.00253 0.00008 0.00286 1.97674 A28 1.86193 -0.00053 -0.00504 -0.00610 -0.01079 1.85114 A29 1.89846 0.00038 0.00433 0.00329 0.00757 1.90604 A30 1.79595 0.00009 0.00037 0.00033 0.00083 1.79678 A31 2.14149 -0.00019 0.01183 0.00384 0.01470 2.15619 A32 1.73329 0.00006 -0.00621 -0.00390 -0.01069 1.72260 A33 1.86855 -0.00050 0.00146 -0.00565 -0.00391 1.86464 A34 1.95885 -0.00046 0.01502 0.00857 0.02352 1.98236 D1 0.01131 0.00000 -0.00033 -0.00156 -0.00191 0.00940 D2 -3.12169 -0.00003 0.00160 -0.00434 -0.00281 -3.12450 D3 -3.13860 0.00001 -0.00289 0.00161 -0.00126 -3.13986 D4 0.01159 -0.00002 -0.00096 -0.00117 -0.00216 0.00942 D5 -0.00152 0.00001 -0.00006 0.00063 0.00059 -0.00092 D6 3.13100 0.00002 -0.00021 0.00281 0.00260 3.13360 D7 -3.13478 0.00000 0.00251 -0.00255 -0.00004 -3.13483 D8 -0.00226 0.00001 0.00235 -0.00037 0.00197 -0.00030 D9 -0.00681 -0.00001 -0.00114 0.00108 -0.00010 -0.00691 D10 -3.11296 -0.00002 0.00090 -0.00296 -0.00221 -3.11517 D11 3.12618 0.00002 -0.00308 0.00386 0.00079 3.12697 D12 0.02003 0.00001 -0.00104 -0.00018 -0.00132 0.01871 D13 -0.00742 0.00002 0.00301 0.00035 0.00343 -0.00399 D14 3.13213 0.00001 0.00017 -0.00746 -0.00721 3.12491 D15 3.09994 0.00002 0.00085 0.00425 0.00528 3.10522 D16 -0.04369 0.00001 -0.00200 -0.00356 -0.00537 -0.04906 D17 0.13839 0.00009 0.00192 0.00719 0.00912 0.14750 D18 2.24655 0.00037 0.00200 0.00745 0.00965 2.25620 D19 -1.94094 -0.00012 -0.00367 0.00371 0.00008 -1.94086 D20 -2.96821 0.00009 0.00405 0.00320 0.00715 -2.96106 D21 -0.86005 0.00036 0.00413 0.00346 0.00768 -0.85237 D22 1.23565 -0.00012 -0.00154 -0.00028 -0.00189 1.23376 D23 0.01722 -0.00001 -0.00340 -0.00129 -0.00475 0.01247 D24 -3.11927 -0.00005 -0.00355 -0.00445 -0.00801 -3.12727 D25 -3.12229 -0.00001 -0.00050 0.00666 0.00603 -3.11625 D26 0.02441 -0.00005 -0.00064 0.00350 0.00278 0.02718 D27 -1.27502 0.00000 -0.00996 -0.01402 -0.02381 -1.29883 D28 0.82639 -0.00062 -0.01815 -0.02031 -0.03830 0.78809 D29 2.86312 -0.00011 -0.01687 -0.01483 -0.03173 2.83140 D30 1.86450 -0.00001 -0.01284 -0.02192 -0.03455 1.82995 D31 -2.31727 -0.00062 -0.02104 -0.02821 -0.04904 -2.36632 D32 -0.28054 -0.00011 -0.01976 -0.02272 -0.04247 -0.32301 D33 -0.01280 0.00000 0.00194 0.00081 0.00275 -0.01005 D34 3.13786 -0.00001 0.00207 -0.00137 0.00073 3.13859 D35 3.12371 0.00004 0.00209 0.00396 0.00600 3.12971 D36 -0.00882 0.00003 0.00222 0.00179 0.00398 -0.00484 D37 0.95033 -0.00019 0.00086 0.01888 0.01929 0.96962 D38 -1.08879 0.00045 -0.01351 0.01304 -0.00068 -1.08947 D39 3.09993 -0.00045 -0.00235 0.01708 0.01453 3.11446 D40 1.06081 0.00019 -0.01672 0.01124 -0.00543 1.05537 D41 -1.17097 -0.00031 0.00066 0.02092 0.02134 -1.14963 D42 3.07310 0.00033 -0.01372 0.01509 0.00137 3.07447 D43 -0.55437 0.00075 0.02789 0.04773 0.07582 -0.47855 D44 1.59333 0.00015 0.02229 0.04202 0.06442 1.65775 D45 -2.69298 0.00041 0.02533 0.04347 0.06903 -2.62395 D46 -0.27170 -0.00045 -0.01962 -0.04357 -0.06329 -0.33499 D47 1.69775 -0.00115 -0.01584 -0.04900 -0.06513 1.63262 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.075117 0.001800 NO RMS Displacement 0.014483 0.001200 NO Predicted change in Energy=-1.680989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443972 -0.761340 -0.465241 2 6 0 -2.163858 -1.305971 -0.334107 3 6 0 -1.062288 -0.466730 -0.111970 4 6 0 -1.252934 0.928537 -0.030262 5 6 0 -2.537365 1.465514 -0.175979 6 6 0 -3.632051 0.622441 -0.387067 7 1 0 0.374996 -2.079701 -0.257908 8 1 0 -4.295830 -1.418338 -0.636032 9 1 0 -2.023120 -2.382536 -0.412005 10 6 0 0.316219 -1.006411 -0.000690 11 6 0 -0.074016 1.818669 0.228924 12 1 0 -2.687880 2.543438 -0.127007 13 1 0 -4.628812 1.045440 -0.496862 14 1 0 0.250090 1.754354 1.287981 15 8 0 1.079586 1.492668 -0.559839 16 8 0 0.898516 -0.275681 -2.489804 17 16 0 1.398998 -0.047067 -1.141805 18 1 0 -0.261003 2.879187 -0.031259 19 1 0 0.711326 -0.910481 1.026686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397323 0.000000 3 C 2.425699 1.402543 0.000000 4 C 2.800989 2.432104 1.410599 0.000000 5 C 2.421671 2.801008 2.431772 1.399765 0.000000 6 C 1.398690 2.424287 2.804576 2.425119 1.397737 7 H 4.045439 2.655229 2.165354 3.428042 4.588802 8 H 1.089255 2.156175 3.411157 3.890243 3.408879 9 H 2.156370 1.088516 2.164147 3.420836 3.889428 10 C 3.796697 2.520255 1.484561 2.491413 3.779429 11 C 4.300572 3.801029 2.513153 1.499787 2.521260 12 H 3.406998 3.890429 3.421094 2.162484 1.089482 13 H 2.160856 3.410516 3.892929 3.409976 2.157216 14 H 4.800896 4.221837 2.935203 2.163058 3.161726 15 O 5.054907 4.289902 2.937252 2.457508 3.637364 16 O 4.815800 3.884155 3.087935 3.482560 4.493420 17 S 4.941891 3.864086 2.700853 3.036458 4.326162 18 H 4.855211 4.607399 3.441473 2.188371 2.683512 19 H 4.417532 3.205441 2.153871 2.890924 4.200684 6 7 8 9 10 6 C 0.000000 7 H 4.834736 0.000000 8 H 2.160408 4.732546 0.000000 9 H 3.408689 2.422068 2.478926 0.000000 10 C 4.288505 1.105245 4.673793 2.745070 0.000000 11 C 3.803948 3.954226 5.389812 4.675460 2.861133 12 H 2.156228 5.547229 4.305842 4.978790 4.652095 13 H 1.088355 5.904380 2.490070 4.306722 5.376766 14 H 4.376989 4.135861 5.867980 5.017101 3.047436 15 O 4.794441 3.653687 6.113498 4.966472 2.672222 16 O 5.074855 2.917177 5.632350 4.158370 2.658707 17 S 5.131210 2.441609 5.879392 4.206889 1.842524 18 H 4.072280 5.004641 5.925732 5.561992 3.928358 19 H 4.818035 1.769286 5.300392 3.422568 1.104904 11 12 13 14 15 11 C 0.000000 12 H 2.735738 0.000000 13 H 4.676625 2.479518 0.000000 14 H 1.109407 3.355073 5.243273 0.000000 15 O 1.434999 3.935131 5.726237 2.042298 0.000000 16 O 3.567016 5.137361 6.022336 4.337414 2.623854 17 S 2.744019 4.943997 6.159872 3.235579 1.676751 18 H 1.107862 2.451862 4.759955 1.807446 1.999753 19 H 2.949821 4.981482 5.887605 2.717049 2.903067 16 17 18 19 16 O 0.000000 17 S 1.455970 0.000000 18 H 4.164388 3.542864 0.000000 19 H 3.578227 2.433255 4.052931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790590 -0.959717 0.171024 2 6 0 1.573532 -1.428406 -0.330585 3 6 0 0.506495 -0.540183 -0.529631 4 6 0 0.666351 0.825113 -0.213079 5 6 0 1.885203 1.282564 0.301195 6 6 0 2.947623 0.393619 0.487500 7 1 0 -0.883369 -2.109453 -1.072244 8 1 0 3.616167 -1.654064 0.321952 9 1 0 1.453710 -2.485798 -0.559565 10 6 0 -0.811033 -1.007411 -1.029370 11 6 0 -0.471424 1.773480 -0.448512 12 1 0 2.009276 2.333619 0.559771 13 1 0 3.893907 0.755538 0.885093 14 1 0 -0.593346 1.990802 -1.529572 15 8 0 -1.739829 1.276087 0.002009 16 8 0 -1.862658 -0.933693 1.411403 17 16 0 -2.113705 -0.355574 0.098924 18 1 0 -0.367783 2.727217 0.105566 19 1 0 -1.013411 -0.642184 -2.052339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430558 0.7917036 0.6590548 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3120483218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000078 -0.000310 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765206886777E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580062 -0.000282076 0.000007457 2 6 -0.000434158 0.000048419 -0.000047367 3 6 -0.000267857 0.000425142 -0.000244365 4 6 0.000315486 -0.000453595 0.000729983 5 6 -0.000512423 0.000008148 0.000119852 6 6 0.000471806 0.000390660 0.000154344 7 1 -0.000034447 0.000518307 0.000139646 8 1 -0.000065057 0.000120960 0.000020679 9 1 0.000116797 0.000140983 0.000050780 10 6 0.000203862 -0.000635307 -0.000357924 11 6 -0.000634371 -0.000910642 -0.001588923 12 1 0.000138582 -0.000057135 -0.000068913 13 1 -0.000030903 -0.000138574 -0.000039646 14 1 0.000030696 0.000121148 0.000028352 15 8 0.001196253 -0.000112099 0.000726104 16 8 -0.000984028 0.000765004 -0.000306973 17 16 0.000484374 -0.000357776 0.001119320 18 1 -0.000526560 0.000445164 -0.000343629 19 1 -0.000048113 -0.000036731 -0.000098778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588923 RMS 0.000477867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062510 RMS 0.000311954 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.28D-04 DEPred=-1.68D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.0182D+00 5.5967D-01 Trust test= 1.35D+00 RLast= 1.87D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00372 0.00842 0.01406 0.01539 0.01670 Eigenvalues --- 0.02078 0.02091 0.02113 0.02117 0.02122 Eigenvalues --- 0.02138 0.04430 0.05757 0.06707 0.07124 Eigenvalues --- 0.07714 0.09304 0.09868 0.10949 0.12361 Eigenvalues --- 0.13104 0.15983 0.16000 0.16003 0.16224 Eigenvalues --- 0.16761 0.19772 0.21999 0.22184 0.23021 Eigenvalues --- 0.23721 0.24632 0.25374 0.32225 0.32486 Eigenvalues --- 0.33000 0.33187 0.33766 0.34396 0.34904 Eigenvalues --- 0.34924 0.35008 0.35092 0.39697 0.41653 Eigenvalues --- 0.43941 0.45538 0.45785 0.46779 0.50228 Eigenvalues --- 0.68166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.28981877D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51524 -0.40911 -0.10613 Iteration 1 RMS(Cart)= 0.01771999 RMS(Int)= 0.00049462 Iteration 2 RMS(Cart)= 0.00051027 RMS(Int)= 0.00027246 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64056 -0.00051 -0.00026 -0.00185 -0.00206 2.63850 R2 2.64314 0.00004 0.00080 0.00010 0.00099 2.64413 R3 2.05839 -0.00003 -0.00033 -0.00023 -0.00057 2.05783 R4 2.65042 -0.00019 0.00169 -0.00030 0.00135 2.65178 R5 2.05700 -0.00013 0.00051 -0.00035 0.00016 2.05715 R6 2.66565 -0.00052 -0.00140 -0.00184 -0.00319 2.66245 R7 2.80541 0.00002 0.00037 -0.00053 -0.00001 2.80540 R8 2.64517 -0.00002 0.00147 -0.00031 0.00112 2.64630 R9 2.83419 -0.00056 0.00030 -0.00052 -0.00024 2.83394 R10 2.64134 -0.00050 -0.00039 -0.00192 -0.00227 2.63907 R11 2.05882 -0.00008 0.00056 -0.00026 0.00030 2.05912 R12 2.05669 -0.00002 -0.00016 -0.00019 -0.00035 2.05634 R13 2.08861 -0.00054 0.00170 -0.00102 0.00068 2.08929 R14 3.48187 -0.00033 0.00228 -0.00118 0.00117 3.48303 R15 2.08797 -0.00011 0.00049 -0.00021 0.00028 2.08825 R16 2.09647 0.00003 0.00072 0.00087 0.00160 2.09807 R17 2.71175 0.00010 0.00317 -0.00132 0.00169 2.71344 R18 2.09356 0.00060 -0.00327 0.00085 -0.00242 2.09114 R19 3.16860 -0.00036 -0.00566 0.00110 -0.00471 3.16389 R20 2.75138 0.00050 -0.00581 0.00013 -0.00568 2.74571 A1 2.09851 0.00005 -0.00061 -0.00017 -0.00075 2.09776 A2 2.08987 0.00011 -0.00064 0.00070 0.00004 2.08992 A3 2.09478 -0.00017 0.00125 -0.00053 0.00070 2.09548 A4 2.09574 -0.00008 0.00109 -0.00014 0.00087 2.09662 A5 2.09119 0.00018 -0.00135 0.00079 -0.00053 2.09066 A6 2.09623 -0.00010 0.00026 -0.00065 -0.00035 2.09588 A7 2.08851 0.00004 -0.00057 0.00040 -0.00014 2.08837 A8 2.12192 -0.00012 -0.00326 -0.00205 -0.00496 2.11696 A9 2.07229 0.00008 0.00385 0.00164 0.00511 2.07740 A10 2.09144 0.00012 -0.00045 -0.00032 -0.00068 2.09076 A11 2.08384 0.00019 0.00251 0.00470 0.00665 2.09049 A12 2.10784 -0.00030 -0.00209 -0.00438 -0.00604 2.10180 A13 2.09785 -0.00016 0.00113 0.00011 0.00114 2.09899 A14 2.09629 -0.00004 -0.00021 -0.00090 -0.00106 2.09523 A15 2.08905 0.00020 -0.00091 0.00078 -0.00008 2.08897 A16 2.09424 0.00003 -0.00055 0.00010 -0.00042 2.09382 A17 2.09674 -0.00017 0.00134 -0.00065 0.00067 2.09741 A18 2.09218 0.00013 -0.00078 0.00054 -0.00025 2.09193 A19 1.96596 -0.00016 -0.00329 -0.00056 -0.00367 1.96229 A20 1.88597 -0.00011 -0.00050 -0.00059 -0.00103 1.88493 A21 1.95000 0.00021 0.00215 -0.00076 0.00115 1.95116 A22 1.90734 0.00033 0.00216 0.00148 0.00367 1.91102 A23 1.85635 -0.00003 0.00497 0.00092 0.00592 1.86227 A24 1.89707 -0.00025 -0.00560 -0.00042 -0.00609 1.89098 A25 1.93929 -0.00024 -0.00297 -0.00321 -0.00597 1.93332 A26 1.98460 0.00070 0.00231 0.00792 0.00902 1.99361 A27 1.97674 -0.00040 0.00192 -0.00430 -0.00207 1.97467 A28 1.85114 -0.00033 -0.00645 -0.00215 -0.00816 1.84298 A29 1.90604 0.00017 0.00467 0.00113 0.00572 1.91176 A30 1.79678 0.00012 0.00049 0.00096 0.00178 1.79856 A31 2.15619 -0.00086 0.00966 -0.00094 0.00705 2.16325 A32 1.72260 0.00071 -0.00660 -0.00020 -0.00767 1.71493 A33 1.86464 -0.00020 -0.00176 -0.00017 -0.00160 1.86304 A34 1.98236 -0.00106 0.01477 -0.00509 0.00964 1.99201 D1 0.00940 0.00003 -0.00104 0.00007 -0.00097 0.00843 D2 -3.12450 -0.00003 -0.00117 0.00015 -0.00106 -3.12556 D3 -3.13986 0.00004 -0.00116 -0.00056 -0.00170 -3.14156 D4 0.00942 -0.00002 -0.00128 -0.00048 -0.00179 0.00763 D5 -0.00092 0.00004 0.00029 -0.00035 -0.00003 -0.00095 D6 3.13360 -0.00003 0.00130 -0.00163 -0.00032 3.13328 D7 -3.13483 0.00003 0.00042 0.00028 0.00071 -3.13412 D8 -0.00030 -0.00004 0.00143 -0.00100 0.00041 0.00012 D9 -0.00691 -0.00009 -0.00025 0.00065 0.00036 -0.00655 D10 -3.11517 -0.00003 -0.00098 0.00102 -0.00007 -3.11524 D11 3.12697 -0.00003 -0.00014 0.00058 0.00045 3.12742 D12 0.01871 0.00003 -0.00086 0.00095 0.00002 0.01873 D13 -0.00399 0.00008 0.00230 -0.00110 0.00124 -0.00275 D14 3.12491 0.00026 -0.00369 -0.00038 -0.00399 3.12093 D15 3.10522 0.00002 0.00287 -0.00153 0.00147 3.10669 D16 -0.04906 0.00020 -0.00312 -0.00081 -0.00376 -0.05282 D17 0.14750 0.00018 0.00504 0.00537 0.01041 0.15791 D18 2.25620 0.00042 0.00532 0.00648 0.01201 2.26820 D19 -1.94086 0.00017 -0.00060 0.00512 0.00453 -1.93632 D20 -2.96106 0.00024 0.00440 0.00576 0.01008 -2.95098 D21 -0.85237 0.00049 0.00469 0.00686 0.01167 -0.84069 D22 1.23376 0.00023 -0.00124 0.00551 0.00420 1.23797 D23 0.01247 -0.00002 -0.00305 0.00083 -0.00224 0.01023 D24 -3.12727 0.00007 -0.00475 0.00266 -0.00208 -3.12935 D25 -3.11625 -0.00020 0.00302 0.00004 0.00293 -3.11332 D26 0.02718 -0.00011 0.00132 0.00186 0.00309 0.03027 D27 -1.29883 -0.00025 -0.01403 -0.02242 -0.03628 -1.33512 D28 0.78809 -0.00037 -0.02294 -0.02203 -0.04496 0.74313 D29 2.83140 0.00000 -0.01932 -0.01825 -0.03771 2.79369 D30 1.82995 -0.00007 -0.02007 -0.02167 -0.04151 1.78844 D31 -2.36632 -0.00019 -0.02898 -0.02128 -0.05018 -2.41649 D32 -0.32301 0.00018 -0.02537 -0.01749 -0.04293 -0.36594 D33 -0.01005 -0.00004 0.00176 -0.00011 0.00164 -0.00841 D34 3.13859 0.00003 0.00074 0.00117 0.00193 3.14052 D35 3.12971 -0.00013 0.00346 -0.00193 0.00148 3.13119 D36 -0.00484 -0.00006 0.00244 -0.00065 0.00177 -0.00307 D37 0.96962 -0.00025 0.01009 0.00893 0.01850 0.98812 D38 -1.08947 0.00069 -0.00273 0.01465 0.01170 -1.07776 D39 3.11446 -0.00030 0.00707 0.00878 0.01561 3.13007 D40 1.05537 0.00063 -0.00575 0.01451 0.00882 1.06419 D41 -1.14963 -0.00028 0.01111 0.01044 0.02128 -1.12835 D42 3.07447 0.00065 -0.00172 0.01617 0.01449 3.08895 D43 -0.47855 0.00051 0.04399 0.04294 0.08712 -0.39142 D44 1.65775 0.00041 0.03713 0.04231 0.07943 1.73718 D45 -2.62395 0.00053 0.04003 0.04314 0.08337 -2.54058 D46 -0.33499 -0.00027 -0.03607 -0.03418 -0.07028 -0.40527 D47 1.63262 -0.00049 -0.03635 -0.03626 -0.07293 1.55968 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.085649 0.001800 NO RMS Displacement 0.017707 0.001200 NO Predicted change in Energy=-1.200926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443295 -0.762695 -0.460493 2 6 0 -2.163770 -1.306609 -0.332282 3 6 0 -1.060267 -0.467463 -0.114905 4 6 0 -1.249538 0.926374 -0.034766 5 6 0 -2.535214 1.463181 -0.175766 6 6 0 -3.630388 0.621787 -0.383028 7 1 0 0.365046 -2.086631 -0.274880 8 1 0 -4.295217 -1.419695 -0.629031 9 1 0 -2.023786 -2.383471 -0.408579 10 6 0 0.315503 -1.014908 -0.007833 11 6 0 -0.076110 1.823638 0.223997 12 1 0 -2.684786 2.541355 -0.125917 13 1 0 -4.626694 1.045922 -0.490722 14 1 0 0.219067 1.787194 1.293670 15 8 0 1.105315 1.476329 -0.514516 16 8 0 0.891273 -0.249128 -2.484411 17 16 0 1.402800 -0.048197 -1.139391 18 1 0 -0.257524 2.873720 -0.074233 19 1 0 0.714188 -0.924709 1.018839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.425987 1.403259 0.000000 4 C 2.801207 2.431162 1.408910 0.000000 5 C 2.420786 2.798965 2.430342 1.400359 0.000000 6 C 1.399212 2.423274 2.804260 2.425387 1.396534 7 H 4.036176 2.647005 2.163056 3.426767 4.585029 8 H 1.088956 2.154974 3.411154 3.890160 3.407936 9 H 2.155136 1.088599 2.164648 3.419688 3.887479 10 C 3.794347 2.517369 1.484555 2.493723 3.780967 11 C 4.300649 3.803448 2.516459 1.499659 2.517327 12 H 3.406467 3.888557 3.419381 2.162501 1.089640 13 H 2.161583 3.409619 3.892425 3.409893 2.155827 14 H 4.794988 4.230041 2.950298 2.159295 3.138517 15 O 5.070108 4.297076 2.937305 2.465349 3.656279 16 O 4.811286 3.883711 3.077456 3.459138 4.472433 17 S 4.945305 3.867227 2.700380 3.033955 4.326753 18 H 4.849932 4.601686 3.436503 2.185820 2.681008 19 H 4.415804 3.202188 2.154794 2.897034 4.205676 6 7 8 9 10 6 C 0.000000 7 H 4.828116 0.000000 8 H 2.161055 4.721046 0.000000 9 H 3.407843 2.410915 2.477268 0.000000 10 C 4.288309 1.105603 4.669954 2.739678 0.000000 11 C 3.800766 3.966573 5.389594 4.679035 2.874796 12 H 2.155228 5.544539 4.305406 4.977020 4.654319 13 H 1.088170 5.897197 2.491640 4.306113 5.376384 14 H 4.357498 4.181886 5.861712 5.032146 3.091114 15 O 4.813981 3.646930 6.129095 4.969965 2.662102 16 O 5.061592 2.921534 5.631371 4.166781 2.655441 17 S 5.133609 2.445307 5.882930 4.210592 1.843141 18 H 4.067280 5.003292 5.919812 5.556035 3.931182 19 H 4.819981 1.773604 5.296661 3.414969 1.105052 11 12 13 14 15 11 C 0.000000 12 H 2.728141 0.000000 13 H 4.671561 2.477984 0.000000 14 H 1.110251 3.319089 5.216794 0.000000 15 O 1.435893 3.956028 5.748194 2.037550 0.000000 16 O 3.545090 5.112483 6.008320 4.344234 2.627452 17 S 2.747684 4.943811 6.162196 3.269506 1.674259 18 H 1.106582 2.450457 4.754362 1.810756 2.000970 19 H 2.968123 4.987693 5.889582 2.770396 2.875611 16 17 18 19 16 O 0.000000 17 S 1.452966 0.000000 18 H 4.108634 3.525455 0.000000 19 H 3.572188 2.429077 4.070269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795550 -0.953154 0.164774 2 6 0 1.578841 -1.425227 -0.331443 3 6 0 0.506221 -0.541221 -0.524209 4 6 0 0.661348 0.822721 -0.206994 5 6 0 1.882018 1.284523 0.300656 6 6 0 2.948356 0.401094 0.481721 7 1 0 -0.870946 -2.124074 -1.050324 8 1 0 3.623798 -1.644659 0.311918 9 1 0 1.462525 -2.482812 -0.561727 10 6 0 -0.808803 -1.020666 -1.018928 11 6 0 -0.474400 1.774664 -0.436902 12 1 0 2.002924 2.336380 0.558132 13 1 0 3.894306 0.767234 0.875719 14 1 0 -0.569568 2.020940 -1.515303 15 8 0 -1.758105 1.266615 -0.042217 16 8 0 -1.848340 -0.913023 1.422208 17 16 0 -2.114018 -0.362835 0.103944 18 1 0 -0.384336 2.708803 0.149440 19 1 0 -1.017628 -0.661585 -2.042936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481026 0.7911736 0.6589957 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3719151226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002362 -0.000316 -0.001259 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766917184959E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230874 -0.000048866 -0.000086761 2 6 -0.000241315 -0.000232009 -0.000058547 3 6 -0.000126943 -0.000546031 -0.000195328 4 6 0.000514863 0.000141734 0.000622874 5 6 -0.000359070 0.000603146 0.000070612 6 6 0.000067315 0.000093775 0.000067446 7 1 0.000363659 0.000803376 0.000388678 8 1 -0.000255247 0.000111496 0.000039213 9 1 0.000180825 0.000141378 0.000060596 10 6 0.000391921 -0.000417679 -0.000586437 11 6 0.000128625 -0.001815176 -0.001091504 12 1 0.000125551 -0.000065399 -0.000091505 13 1 -0.000185226 -0.000204395 -0.000028266 14 1 0.000122761 0.000489276 -0.000156929 15 8 0.000660187 0.000038439 0.000358474 16 8 -0.001791153 0.000622728 -0.003001954 17 16 0.001056854 -0.000367891 0.004017369 18 1 -0.000583654 0.001024830 -0.000261331 19 1 -0.000300828 -0.000372730 -0.000066701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017369 RMS 0.000843982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003323397 RMS 0.000469775 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.71D-04 DEPred=-1.20D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.0182D+00 6.3488D-01 Trust test= 1.42D+00 RLast= 2.12D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00192 0.00846 0.01402 0.01540 0.01665 Eigenvalues --- 0.02077 0.02091 0.02113 0.02118 0.02121 Eigenvalues --- 0.02140 0.04473 0.05894 0.06782 0.07036 Eigenvalues --- 0.07407 0.09302 0.09897 0.11075 0.12397 Eigenvalues --- 0.13160 0.15983 0.16000 0.16005 0.16269 Eigenvalues --- 0.16796 0.19369 0.21999 0.22295 0.23028 Eigenvalues --- 0.23849 0.24788 0.25322 0.32185 0.32478 Eigenvalues --- 0.33030 0.33178 0.34069 0.34256 0.34927 Eigenvalues --- 0.34932 0.35043 0.35077 0.40051 0.41649 Eigenvalues --- 0.44265 0.45512 0.45790 0.46753 0.51388 Eigenvalues --- 0.84593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.22824643D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83297 -2.10760 -0.08808 0.36271 Iteration 1 RMS(Cart)= 0.03562004 RMS(Int)= 0.00160748 Iteration 2 RMS(Cart)= 0.00179523 RMS(Int)= 0.00062914 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00062914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 0.00011 -0.00303 0.00122 -0.00171 2.63679 R2 2.64413 0.00007 0.00132 0.00106 0.00255 2.64668 R3 2.05783 0.00013 -0.00067 0.00054 -0.00013 2.05770 R4 2.65178 0.00008 0.00161 0.00198 0.00352 2.65530 R5 2.05715 -0.00012 -0.00019 0.00028 0.00009 2.05725 R6 2.66245 0.00039 -0.00451 0.00240 -0.00220 2.66026 R7 2.80540 0.00014 0.00010 0.00112 0.00162 2.80702 R8 2.64630 0.00043 0.00210 0.00216 0.00416 2.65045 R9 2.83394 -0.00027 0.00127 0.00023 0.00122 2.83516 R10 2.63907 0.00017 -0.00309 0.00113 -0.00190 2.63717 R11 2.05912 -0.00009 0.00023 0.00009 0.00032 2.05944 R12 2.05634 0.00009 -0.00039 0.00045 0.00007 2.05641 R13 2.08929 -0.00086 -0.00074 -0.00056 -0.00130 2.08799 R14 3.48303 -0.00049 0.00034 -0.00278 -0.00185 3.48118 R15 2.08825 -0.00020 -0.00010 0.00056 0.00046 2.08871 R16 2.09807 -0.00013 0.00276 -0.00069 0.00206 2.10013 R17 2.71344 -0.00027 -0.00038 -0.00009 -0.00110 2.71235 R18 2.09114 0.00114 -0.00026 0.00101 0.00076 2.09189 R19 3.16389 -0.00039 -0.00527 0.00096 -0.00459 3.15930 R20 2.74571 0.00332 -0.00456 0.00448 -0.00008 2.74563 A1 2.09776 0.00014 -0.00066 -0.00020 -0.00079 2.09697 A2 2.08992 0.00018 0.00108 0.00071 0.00175 2.09166 A3 2.09548 -0.00032 -0.00042 -0.00050 -0.00096 2.09452 A4 2.09662 -0.00005 0.00044 0.00069 0.00098 2.09760 A5 2.09066 0.00024 0.00059 0.00006 0.00074 2.09140 A6 2.09588 -0.00018 -0.00103 -0.00076 -0.00171 2.09417 A7 2.08837 -0.00002 0.00057 -0.00043 0.00015 2.08851 A8 2.11696 0.00016 -0.00488 -0.00192 -0.00614 2.11083 A9 2.07740 -0.00015 0.00435 0.00236 0.00603 2.08343 A10 2.09076 0.00004 -0.00102 -0.00078 -0.00151 2.08925 A11 2.09049 0.00030 0.00947 0.00520 0.01338 2.10387 A12 2.10180 -0.00034 -0.00855 -0.00442 -0.01197 2.08984 A13 2.09899 -0.00019 0.00087 0.00076 0.00138 2.10037 A14 2.09523 -0.00001 -0.00176 -0.00021 -0.00184 2.09339 A15 2.08897 0.00020 0.00089 -0.00055 0.00046 2.08943 A16 2.09382 0.00008 -0.00020 -0.00005 -0.00021 2.09361 A17 2.09741 -0.00031 -0.00058 -0.00053 -0.00113 2.09629 A18 2.09193 0.00023 0.00077 0.00058 0.00134 2.09327 A19 1.96229 0.00013 -0.00309 0.00242 -0.00044 1.96185 A20 1.88493 -0.00029 -0.00181 0.00088 -0.00133 1.88361 A21 1.95116 0.00016 -0.00061 -0.00022 -0.00087 1.95029 A22 1.91102 0.00022 0.00471 -0.00076 0.00417 1.91518 A23 1.86227 -0.00026 0.00585 -0.00202 0.00377 1.86604 A24 1.89098 0.00005 -0.00496 -0.00042 -0.00539 1.88559 A25 1.93332 0.00019 -0.00893 0.00339 -0.00477 1.92854 A26 1.99361 0.00044 0.01600 0.00192 0.01524 2.00885 A27 1.97467 -0.00040 -0.00610 -0.00134 -0.00703 1.96764 A28 1.84298 -0.00033 -0.00896 -0.00446 -0.01294 1.83004 A29 1.91176 -0.00013 0.00579 -0.00205 0.00353 1.91529 A30 1.79856 0.00022 0.00281 0.00206 0.00621 1.80477 A31 2.16325 -0.00076 0.00176 0.00489 0.00259 2.16583 A32 1.71493 0.00098 -0.00739 -0.00173 -0.01117 1.70376 A33 1.86304 0.00005 -0.00274 0.00366 0.00119 1.86423 A34 1.99201 -0.00117 0.00216 -0.00307 -0.00062 1.99139 D1 0.00843 0.00006 -0.00105 0.00070 -0.00029 0.00814 D2 -3.12556 -0.00003 -0.00213 0.00040 -0.00160 -3.12717 D3 -3.14156 0.00008 -0.00103 0.00112 0.00007 -3.14149 D4 0.00763 0.00000 -0.00211 0.00082 -0.00124 0.00639 D5 -0.00095 0.00005 -0.00017 0.00005 -0.00017 -0.00113 D6 3.13328 -0.00002 -0.00118 0.00125 0.00001 3.13329 D7 -3.13412 0.00002 -0.00020 -0.00038 -0.00055 -3.13467 D8 0.00012 -0.00005 -0.00120 0.00082 -0.00037 -0.00025 D9 -0.00655 -0.00013 0.00137 -0.00065 0.00076 -0.00579 D10 -3.11524 -0.00003 -0.00007 -0.00108 -0.00088 -3.11613 D11 3.12742 -0.00004 0.00246 -0.00035 0.00209 3.12951 D12 0.01873 0.00006 0.00102 -0.00078 0.00045 0.01917 D13 -0.00275 0.00010 -0.00048 -0.00014 -0.00076 -0.00351 D14 3.12093 0.00033 -0.00543 -0.00067 -0.00603 3.11490 D15 3.10669 0.00001 0.00074 0.00020 0.00062 3.10732 D16 -0.05282 0.00024 -0.00421 -0.00033 -0.00464 -0.05746 D17 0.15791 0.00023 0.01542 0.00686 0.02225 0.18016 D18 2.26820 0.00039 0.01815 0.00801 0.02628 2.29448 D19 -1.93632 0.00036 0.01050 0.00792 0.01831 -1.91801 D20 -2.95098 0.00033 0.01407 0.00648 0.02072 -2.93026 D21 -0.84069 0.00048 0.01680 0.00763 0.02476 -0.81594 D22 1.23797 0.00046 0.00915 0.00755 0.01678 1.25475 D23 0.01023 0.00000 -0.00075 0.00089 0.00031 0.01054 D24 -3.12935 0.00009 0.00053 -0.00093 -0.00029 -3.12965 D25 -3.11332 -0.00023 0.00401 0.00132 0.00527 -3.10806 D26 0.03027 -0.00015 0.00529 -0.00050 0.00467 0.03494 D27 -1.33512 -0.00031 -0.05396 -0.02216 -0.07617 -1.41129 D28 0.74313 -0.00030 -0.06093 -0.02415 -0.08601 0.65712 D29 2.79369 0.00001 -0.05023 -0.02106 -0.07206 2.72162 D30 1.78844 -0.00007 -0.05885 -0.02265 -0.08133 1.70712 D31 -2.41649 -0.00007 -0.06582 -0.02465 -0.09117 -2.50767 D32 -0.36594 0.00024 -0.05512 -0.02156 -0.07722 -0.44316 D33 -0.00841 -0.00008 0.00107 -0.00084 0.00016 -0.00825 D34 3.14052 -0.00001 0.00208 -0.00204 -0.00001 3.14051 D35 3.13119 -0.00016 -0.00020 0.00097 0.00075 3.13194 D36 -0.00307 -0.00009 0.00081 -0.00022 0.00059 -0.00249 D37 0.98812 -0.00014 0.02809 0.00298 0.03063 1.01875 D38 -1.07776 0.00071 0.02978 0.00587 0.03559 -1.04218 D39 3.13007 -0.00003 0.02604 0.00603 0.03181 -3.12130 D40 1.06419 0.00082 0.02774 0.00893 0.03677 1.10095 D41 -1.12835 -0.00019 0.03276 0.00298 0.03555 -1.09280 D42 3.08895 0.00066 0.03445 0.00587 0.04051 3.12946 D43 -0.39142 0.00027 0.12205 0.03892 0.16087 -0.23055 D44 1.73718 0.00054 0.11446 0.04120 0.15493 1.89211 D45 -2.54058 0.00036 0.11859 0.03807 0.15638 -2.38419 D46 -0.40527 -0.00015 -0.09961 -0.02765 -0.12697 -0.53224 D47 1.55968 0.00004 -0.10625 -0.02545 -0.13187 1.42781 Item Value Threshold Converged? Maximum Force 0.003323 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.163768 0.001800 NO RMS Displacement 0.035541 0.001200 NO Predicted change in Energy=-1.062358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444262 -0.765662 -0.450787 2 6 0 -2.165803 -1.311241 -0.329007 3 6 0 -1.057088 -0.473497 -0.120890 4 6 0 -1.241654 0.919915 -0.042839 5 6 0 -2.529404 1.459067 -0.177713 6 6 0 -3.627412 0.620853 -0.375901 7 1 0 0.356660 -2.099914 -0.306683 8 1 0 -4.299565 -1.420024 -0.611869 9 1 0 -2.027685 -2.388656 -0.401490 10 6 0 0.315131 -1.033386 -0.020976 11 6 0 -0.076768 1.830159 0.212910 12 1 0 -2.675232 2.537980 -0.129091 13 1 0 -4.623754 1.046208 -0.478696 14 1 0 0.165096 1.857383 1.297272 15 8 0 1.148622 1.445502 -0.427854 16 8 0 0.873932 -0.177709 -2.472184 17 16 0 1.410726 -0.049801 -1.128131 18 1 0 -0.248276 2.859021 -0.157816 19 1 0 0.713338 -0.960204 1.007496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395330 0.000000 3 C 2.427508 1.405125 0.000000 4 C 2.803404 2.431871 1.407748 0.000000 5 C 2.420941 2.798160 2.430174 1.402560 0.000000 6 C 1.400563 2.423116 2.805210 2.427388 1.395530 7 H 4.030881 2.642976 2.162969 3.426892 4.583922 8 H 1.088889 2.155177 3.413302 3.892291 3.407511 9 H 2.154816 1.088648 2.165324 3.419520 3.886743 10 C 3.793343 2.515377 1.485410 2.497887 3.785269 11 C 4.303348 3.811317 2.525724 1.500304 2.511119 12 H 3.407191 3.887929 3.418692 2.163497 1.089809 13 H 2.162141 3.409031 3.893409 3.412407 2.155770 14 H 4.792030 4.256530 2.989636 2.157242 3.097509 15 O 5.097486 4.312170 2.939718 2.477478 3.686547 16 O 4.804012 3.888198 3.056944 3.403263 4.418860 17 S 4.954005 3.875744 2.698918 3.025447 4.324881 18 H 4.841332 4.593180 3.429463 2.181778 2.676530 19 H 4.410224 3.193574 2.155121 2.908615 4.215799 6 7 8 9 10 6 C 0.000000 7 H 4.824956 0.000000 8 H 2.161631 4.715487 0.000000 9 H 3.408362 2.403635 2.478698 0.000000 10 C 4.290236 1.104915 4.668412 2.733192 0.000000 11 C 3.796867 3.987896 5.392214 4.688493 2.899686 12 H 2.154748 5.543823 4.305500 4.976471 4.659251 13 H 1.088205 5.893403 2.491011 4.306254 5.378364 14 H 4.325695 4.274292 5.858278 5.071778 3.180697 15 O 4.846984 3.634813 6.158559 4.978995 2.646722 16 O 5.029334 2.941400 5.636416 4.194692 2.655721 17 S 5.137944 2.447202 5.895037 4.221484 1.842161 18 H 4.059005 4.997914 5.910105 5.546512 3.935350 19 H 4.822410 1.775732 5.288003 3.396899 1.105296 11 12 13 14 15 11 C 0.000000 12 H 2.714773 0.000000 13 H 4.665617 2.478779 0.000000 14 H 1.111342 3.250413 5.171571 0.000000 15 O 1.435312 3.988061 5.786393 2.028061 0.000000 16 O 3.484981 5.045950 5.974656 4.341987 2.624796 17 S 2.746867 4.938598 6.167491 3.327391 1.671831 18 H 1.106982 2.448267 4.747006 1.814231 2.005563 19 H 3.006952 5.001153 5.892283 2.885020 2.834982 16 17 18 19 16 O 0.000000 17 S 1.452923 0.000000 18 H 3.979620 3.486408 0.000000 19 H 3.570190 2.424064 4.107205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809031 -0.934355 0.155729 2 6 0 1.593700 -1.421540 -0.326524 3 6 0 0.506772 -0.550451 -0.511369 4 6 0 0.647917 0.815357 -0.200883 5 6 0 1.870348 1.292919 0.293861 6 6 0 2.948497 0.423987 0.467230 7 1 0 -0.853477 -2.160175 -0.998138 8 1 0 3.647747 -1.614309 0.296788 9 1 0 1.486962 -2.480741 -0.554239 10 6 0 -0.804069 -1.056376 -0.993216 11 6 0 -0.488761 1.769107 -0.422775 12 1 0 1.980444 2.347422 0.546024 13 1 0 3.894254 0.801815 0.850607 14 1 0 -0.538211 2.073962 -1.490342 15 8 0 -1.791428 1.242482 -0.129785 16 8 0 -1.815553 -0.850722 1.453714 17 16 0 -2.113677 -0.380106 0.111839 18 1 0 -0.424766 2.667992 0.220125 19 1 0 -1.018889 -0.720226 -2.024008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579910 0.7898647 0.6595482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4476196720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007863 -0.000871 -0.003222 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769603141516E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247294 0.000592035 -0.000028652 2 6 0.000244218 0.000337044 0.000090174 3 6 -0.000425844 -0.001185599 -0.000135289 4 6 0.000045951 0.000294019 0.000379324 5 6 0.000303846 0.000254618 0.000133741 6 6 0.000188283 -0.000525229 -0.000000863 7 1 0.000465576 0.000654772 0.000449990 8 1 -0.000192523 0.000090647 0.000041367 9 1 0.000143870 0.000199199 0.000024539 10 6 0.000104407 0.000339034 -0.000870087 11 6 -0.000001208 -0.001814329 -0.000194447 12 1 0.000071360 -0.000170195 -0.000106251 13 1 -0.000121400 -0.000176899 -0.000013377 14 1 0.000103670 0.000662716 -0.000377604 15 8 0.000430687 0.000143438 -0.000210719 16 8 -0.001678358 0.000590124 -0.003673208 17 16 0.000973182 -0.000703727 0.004593014 18 1 -0.000435283 0.001013853 -0.000148926 19 1 -0.000467729 -0.000595521 0.000047272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593014 RMS 0.000936884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003966098 RMS 0.000504263 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -2.69D-04 DEPred=-1.06D-04 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 2.0182D+00 1.1955D+00 Trust test= 2.53D+00 RLast= 3.98D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00110 0.00865 0.01395 0.01538 0.01660 Eigenvalues --- 0.02077 0.02091 0.02111 0.02117 0.02120 Eigenvalues --- 0.02140 0.04409 0.05365 0.06079 0.07062 Eigenvalues --- 0.07418 0.09268 0.09979 0.11254 0.12476 Eigenvalues --- 0.12813 0.15979 0.16000 0.16009 0.16140 Eigenvalues --- 0.16824 0.19200 0.21999 0.22204 0.22927 Eigenvalues --- 0.23952 0.24527 0.25139 0.32118 0.32470 Eigenvalues --- 0.33089 0.33173 0.33522 0.34211 0.34903 Eigenvalues --- 0.34928 0.35005 0.35078 0.40007 0.41646 Eigenvalues --- 0.44286 0.45707 0.45838 0.46912 0.51963 Eigenvalues --- 0.71713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.86306051D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50738 -1.63681 -0.77440 1.07836 -0.17452 Iteration 1 RMS(Cart)= 0.04913615 RMS(Int)= 0.00252776 Iteration 2 RMS(Cart)= 0.00283784 RMS(Int)= 0.00083520 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00083518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 -0.00010 -0.00256 0.00001 -0.00239 2.63440 R2 2.64668 -0.00067 0.00238 -0.00266 -0.00003 2.64665 R3 2.05770 0.00009 0.00024 -0.00007 0.00018 2.05788 R4 2.65530 -0.00074 0.00215 -0.00152 0.00055 2.65585 R5 2.05725 -0.00018 -0.00053 -0.00009 -0.00062 2.05663 R6 2.66026 0.00032 -0.00115 -0.00048 -0.00202 2.65824 R7 2.80702 -0.00035 0.00143 -0.00202 -0.00004 2.80698 R8 2.65045 -0.00033 0.00256 0.00056 0.00296 2.65341 R9 2.83516 -0.00026 -0.00086 0.00232 0.00082 2.83598 R10 2.63717 0.00001 -0.00291 0.00074 -0.00209 2.63508 R11 2.05944 -0.00018 -0.00051 0.00006 -0.00045 2.05899 R12 2.05641 0.00004 0.00022 0.00001 0.00023 2.05664 R13 2.08799 -0.00073 -0.00375 0.00021 -0.00355 2.08444 R14 3.48118 -0.00055 -0.00627 -0.00268 -0.00787 3.47331 R15 2.08871 -0.00016 0.00021 0.00069 0.00090 2.08961 R16 2.10013 -0.00033 0.00138 -0.00112 0.00026 2.10039 R17 2.71235 -0.00007 -0.00533 0.00248 -0.00372 2.70862 R18 2.09189 0.00106 0.00432 0.00101 0.00533 2.09722 R19 3.15930 -0.00025 0.00321 -0.00468 -0.00170 3.15760 R20 2.74563 0.00397 0.00756 0.00163 0.00918 2.75481 A1 2.09697 0.00011 -0.00046 -0.00041 -0.00078 2.09620 A2 2.09166 0.00014 0.00297 0.00017 0.00309 2.09475 A3 2.09452 -0.00025 -0.00251 0.00026 -0.00231 2.09222 A4 2.09760 0.00001 0.00013 0.00140 0.00130 2.09890 A5 2.09140 0.00017 0.00256 -0.00086 0.00181 2.09321 A6 2.09417 -0.00018 -0.00269 -0.00054 -0.00311 2.09106 A7 2.08851 -0.00002 0.00062 -0.00017 0.00044 2.08895 A8 2.11083 0.00018 -0.00579 -0.00175 -0.00661 2.10422 A9 2.08343 -0.00017 0.00517 0.00203 0.00626 2.08969 A10 2.08925 -0.00004 -0.00138 -0.00141 -0.00227 2.08698 A11 2.10387 0.00045 0.01654 0.00398 0.01855 2.12242 A12 2.08984 -0.00041 -0.01523 -0.00252 -0.01619 2.07365 A13 2.10037 -0.00012 0.00068 0.00119 0.00148 2.10184 A14 2.09339 0.00002 -0.00234 0.00041 -0.00173 2.09166 A15 2.08943 0.00009 0.00166 -0.00161 0.00025 2.08968 A16 2.09361 0.00005 0.00037 -0.00060 -0.00020 2.09341 A17 2.09629 -0.00024 -0.00283 0.00016 -0.00268 2.09360 A18 2.09327 0.00019 0.00245 0.00044 0.00288 2.09615 A19 1.96185 0.00023 0.00338 -0.00081 0.00267 1.96452 A20 1.88361 -0.00020 -0.00076 0.00609 0.00469 1.88830 A21 1.95029 -0.00004 -0.00338 -0.00173 -0.00486 1.94543 A22 1.91518 0.00006 0.00304 -0.00014 0.00321 1.91840 A23 1.86604 -0.00036 -0.00103 -0.00393 -0.00505 1.86099 A24 1.88559 0.00033 -0.00130 0.00048 -0.00078 1.88481 A25 1.92854 0.00042 -0.00171 0.00375 0.00317 1.93171 A26 2.00885 0.00009 0.01691 0.00224 0.01541 2.02427 A27 1.96764 -0.00025 -0.01218 0.00011 -0.01162 1.95601 A28 1.83004 -0.00024 -0.01016 -0.00317 -0.01303 1.81701 A29 1.91529 -0.00034 -0.00101 -0.00388 -0.00519 1.91010 A30 1.80477 0.00028 0.00849 0.00021 0.01085 1.81563 A31 2.16583 -0.00061 -0.00687 0.00335 -0.00807 2.15777 A32 1.70376 0.00084 -0.00799 0.00255 -0.00765 1.69610 A33 1.86423 0.00027 0.00595 0.00159 0.00752 1.87174 A34 1.99139 -0.00092 -0.01908 -0.00213 -0.02060 1.97079 D1 0.00814 0.00005 0.00132 -0.00050 0.00092 0.00907 D2 -3.12717 0.00000 0.00072 -0.00162 -0.00064 -3.12780 D3 -3.14149 0.00007 0.00063 0.00159 0.00219 -3.13930 D4 0.00639 0.00002 0.00004 0.00048 0.00063 0.00702 D5 -0.00113 0.00003 -0.00081 0.00059 -0.00034 -0.00147 D6 3.13329 -0.00002 -0.00237 0.00172 -0.00074 3.13255 D7 -3.13467 0.00002 -0.00016 -0.00151 -0.00163 -3.13630 D8 -0.00025 -0.00004 -0.00171 -0.00037 -0.00203 -0.00228 D9 -0.00579 -0.00010 0.00086 -0.00023 0.00075 -0.00505 D10 -3.11613 0.00000 0.00094 -0.00432 -0.00278 -3.11891 D11 3.12951 -0.00005 0.00148 0.00089 0.00232 3.13183 D12 0.01917 0.00005 0.00156 -0.00320 -0.00121 0.01797 D13 -0.00351 0.00007 -0.00353 0.00088 -0.00296 -0.00647 D14 3.11490 0.00029 -0.00200 0.00373 0.00188 3.11678 D15 3.10732 -0.00002 -0.00377 0.00483 0.00030 3.10762 D16 -0.05746 0.00019 -0.00224 0.00768 0.00515 -0.05231 D17 0.18016 0.00013 0.02450 0.00795 0.03238 0.21254 D18 2.29448 0.00022 0.02992 0.01140 0.04132 2.33580 D19 -1.91801 0.00046 0.02587 0.01481 0.04046 -1.87756 D20 -2.93026 0.00024 0.02465 0.00391 0.02896 -2.90130 D21 -0.81594 0.00032 0.03007 0.00736 0.03789 -0.77805 D22 1.25475 0.00056 0.02601 0.01077 0.03703 1.29178 D23 0.01054 0.00001 0.00406 -0.00079 0.00357 0.01411 D24 -3.12965 0.00009 0.00604 -0.00076 0.00541 -3.12423 D25 -3.10806 -0.00022 0.00196 -0.00371 -0.00160 -3.10966 D26 0.03494 -0.00014 0.00394 -0.00368 0.00024 0.03518 D27 -1.41129 -0.00032 -0.09149 -0.02333 -0.11513 -1.52642 D28 0.65712 -0.00026 -0.09448 -0.02315 -0.11919 0.53793 D29 2.72162 -0.00002 -0.07997 -0.02115 -0.10244 2.61918 D30 1.70712 -0.00010 -0.08971 -0.02046 -0.11014 1.59698 D31 -2.50767 -0.00004 -0.09271 -0.02029 -0.11420 -2.62186 D32 -0.44316 0.00021 -0.07819 -0.01829 -0.09745 -0.54061 D33 -0.00825 -0.00007 -0.00190 0.00006 -0.00192 -0.01017 D34 3.14051 -0.00001 -0.00033 -0.00107 -0.00150 3.13901 D35 3.13194 -0.00015 -0.00387 0.00003 -0.00377 3.12817 D36 -0.00249 -0.00009 -0.00230 -0.00110 -0.00335 -0.00583 D37 1.01875 -0.00009 0.02659 -0.00936 0.01711 1.03586 D38 -1.04218 0.00048 0.04882 -0.00858 0.04041 -1.00177 D39 -3.12130 0.00010 0.03211 -0.00656 0.02541 -3.09589 D40 1.10095 0.00068 0.05434 -0.00579 0.04871 1.14967 D41 -1.09280 -0.00011 0.03174 -0.01105 0.02069 -1.07211 D42 3.12946 0.00046 0.05396 -0.01027 0.04399 -3.10974 D43 -0.23055 0.00011 0.17078 0.01961 0.18973 -0.04082 D44 1.89211 0.00052 0.17149 0.02340 0.19355 2.08566 D45 -2.38419 0.00017 0.16989 0.01798 0.18708 -2.19711 D46 -0.53224 0.00007 -0.13079 -0.00373 -0.13410 -0.66634 D47 1.42781 0.00052 -0.13506 -0.00124 -0.13612 1.29169 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.221128 0.001800 NO RMS Displacement 0.049040 0.001200 NO Predicted change in Energy=-1.289812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446549 -0.768240 -0.436267 2 6 0 -2.169712 -1.316933 -0.326513 3 6 0 -1.055367 -0.483592 -0.129119 4 6 0 -1.232776 0.909533 -0.048632 5 6 0 -2.521573 1.452441 -0.174401 6 6 0 -3.623825 0.619005 -0.361084 7 1 0 0.347280 -2.115149 -0.354448 8 1 0 -4.307544 -1.417731 -0.587032 9 1 0 -2.033634 -2.394330 -0.398212 10 6 0 0.311350 -1.058498 -0.039981 11 6 0 -0.077735 1.836825 0.192659 12 1 0 -2.661971 2.531972 -0.128995 13 1 0 -4.620701 1.045360 -0.455520 14 1 0 0.101929 1.964789 1.282033 15 8 0 1.189462 1.408686 -0.322486 16 8 0 0.878348 -0.073790 -2.448448 17 16 0 1.427366 -0.052037 -1.098175 18 1 0 -0.236231 2.830801 -0.274832 19 1 0 0.698486 -1.023119 0.995204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394067 0.000000 3 C 2.427574 1.405413 0.000000 4 C 2.804635 2.431506 1.406681 0.000000 5 C 2.419830 2.795779 2.428999 1.404125 0.000000 6 C 1.400546 2.421466 2.804729 2.428817 1.394427 7 H 4.026661 2.640678 2.163370 3.426194 4.581533 8 H 1.088983 2.156005 3.414522 3.893615 3.405562 9 H 2.154517 1.088320 2.163408 3.417469 3.884047 10 C 3.789868 2.510888 1.485388 2.501509 3.787920 11 C 4.304743 3.819960 2.538432 1.500736 2.500965 12 H 3.406079 3.885281 3.416841 2.163646 1.089569 13 H 2.160590 3.406526 3.893050 3.414974 2.156637 14 H 4.797259 4.303193 3.053728 2.160016 3.044086 15 O 5.122943 4.325860 2.942340 2.488249 3.714246 16 O 4.820360 3.916463 3.047372 3.344082 4.365792 17 S 4.970525 3.890296 2.699865 3.017037 4.325614 18 H 4.825484 4.576540 3.417224 2.176129 2.670721 19 H 4.392651 3.171722 2.152020 2.924809 4.226719 6 7 8 9 10 6 C 0.000000 7 H 4.821340 0.000000 8 H 2.160283 4.712524 0.000000 9 H 3.407385 2.397626 2.481948 0.000000 10 C 4.289840 1.103038 4.665030 2.722449 0.000000 11 C 3.790048 4.012239 5.393638 4.698652 2.930597 12 H 2.153711 5.540953 4.303239 4.973503 4.662621 13 H 1.088328 5.888962 2.486399 4.304377 5.378106 14 H 4.288614 4.402745 5.863301 5.136707 3.306333 15 O 4.877788 3.623218 6.186736 4.985681 2.633986 16 O 5.010650 2.972207 5.671378 4.250648 2.663053 17 S 5.148605 2.444616 5.917397 4.237311 1.837996 18 H 4.046638 4.980888 5.892630 5.527013 3.934672 19 H 4.818554 1.771281 5.264934 3.359510 1.105773 11 12 13 14 15 11 C 0.000000 12 H 2.695360 0.000000 13 H 4.656725 2.480576 0.000000 14 H 1.111481 3.154654 5.115435 0.000000 15 O 1.433341 4.016559 5.823032 2.016546 0.000000 16 O 3.397056 4.970283 5.955149 4.321472 2.610410 17 S 2.738500 4.933466 6.180324 3.389655 1.670929 18 H 1.109801 2.448424 4.737513 1.813328 2.014270 19 H 3.070159 5.019479 5.888714 3.060350 2.809099 16 17 18 19 16 O 0.000000 17 S 1.457783 0.000000 18 H 3.795200 3.428732 0.000000 19 H 3.576634 2.420021 4.164059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828060 -0.909878 0.152030 2 6 0 1.614383 -1.420830 -0.305507 3 6 0 0.511066 -0.569467 -0.487324 4 6 0 0.634407 0.801924 -0.199531 5 6 0 1.857460 1.303409 0.273989 6 6 0 2.950659 0.454514 0.443458 7 1 0 -0.832063 -2.212869 -0.906136 8 1 0 3.681088 -1.572698 0.289493 9 1 0 1.518524 -2.483721 -0.518851 10 6 0 -0.793353 -1.111269 -0.947019 11 6 0 -0.506034 1.754931 -0.407811 12 1 0 1.953085 2.361969 0.513711 13 1 0 3.896858 0.849329 0.808543 14 1 0 -0.507113 2.144191 -1.448899 15 8 0 -1.820125 1.208360 -0.237834 16 8 0 -1.799575 -0.746904 1.491547 17 16 0 -2.115934 -0.398581 0.111794 18 1 0 -0.474209 2.605385 0.304490 19 1 0 -1.003502 -0.825942 -1.994473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763679 0.7867394 0.6591195 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5355814080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013440 -0.000126 -0.003343 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772104649866E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439594 0.000378748 0.000000378 2 6 0.000423395 -0.000056672 0.000191406 3 6 -0.000172109 -0.000788771 -0.000052356 4 6 -0.000212509 0.000414086 0.000081759 5 6 0.000620763 0.000199996 0.000178573 6 6 -0.000283234 -0.000423313 -0.000095335 7 1 0.000255254 -0.000228037 -0.000064147 8 1 -0.000004690 -0.000084565 -0.000017551 9 1 -0.000054049 -0.000063974 -0.000057681 10 6 0.000336690 0.000877176 -0.000494921 11 6 -0.000454526 0.000070001 0.000149630 12 1 -0.000077523 -0.000024502 0.000031271 13 1 -0.000000574 0.000075577 0.000014656 14 1 -0.000006719 0.000239757 -0.000177741 15 8 0.000528713 0.000294892 0.000128188 16 8 -0.000171705 0.000054368 -0.000644114 17 16 -0.000055215 -0.000721720 0.000641328 18 1 0.000016560 0.000170135 -0.000076395 19 1 -0.000248927 -0.000383180 0.000263050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877176 RMS 0.000320122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660466 RMS 0.000174854 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.50D-04 DEPred=-1.29D-04 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.0182D+00 1.4557D+00 Trust test= 1.94D+00 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00078 0.00870 0.01385 0.01542 0.01659 Eigenvalues --- 0.02077 0.02091 0.02113 0.02118 0.02122 Eigenvalues --- 0.02140 0.04235 0.04974 0.05908 0.07051 Eigenvalues --- 0.07381 0.09318 0.10101 0.11067 0.12554 Eigenvalues --- 0.12698 0.15990 0.16000 0.16003 0.16199 Eigenvalues --- 0.16932 0.19482 0.21997 0.22050 0.22883 Eigenvalues --- 0.23947 0.24346 0.25203 0.32102 0.32479 Eigenvalues --- 0.32988 0.33167 0.33589 0.34243 0.34891 Eigenvalues --- 0.34928 0.35005 0.35101 0.39965 0.41680 Eigenvalues --- 0.44305 0.45796 0.45834 0.46928 0.52220 Eigenvalues --- 0.65905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.97396869D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49256 -0.37234 -0.09013 0.13751 -0.16761 Iteration 1 RMS(Cart)= 0.03835417 RMS(Int)= 0.00192250 Iteration 2 RMS(Cart)= 0.00165327 RMS(Int)= 0.00133480 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00133480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 0.00044 -0.00146 0.00115 -0.00004 2.63436 R2 2.64665 -0.00013 0.00057 -0.00022 0.00078 2.64743 R3 2.05788 0.00006 -0.00003 0.00019 0.00016 2.05804 R4 2.65585 -0.00001 0.00129 0.00040 0.00153 2.65738 R5 2.05663 0.00006 -0.00015 0.00036 0.00021 2.05684 R6 2.65824 0.00065 -0.00174 0.00196 -0.00001 2.65823 R7 2.80698 0.00012 0.00033 0.00035 0.00161 2.80859 R8 2.65341 -0.00024 0.00256 -0.00062 0.00168 2.65509 R9 2.83598 0.00017 0.00085 0.00043 0.00060 2.83658 R10 2.63508 0.00040 -0.00135 0.00092 -0.00027 2.63481 R11 2.05899 -0.00001 0.00000 0.00002 0.00002 2.05900 R12 2.05664 0.00003 0.00008 0.00010 0.00018 2.05683 R13 2.08444 0.00025 -0.00145 0.00128 -0.00017 2.08427 R14 3.47331 -0.00029 -0.00339 -0.00355 -0.00595 3.46736 R15 2.08961 0.00015 0.00063 0.00076 0.00138 2.09099 R16 2.10039 -0.00015 0.00069 -0.00061 0.00008 2.10047 R17 2.70862 0.00049 -0.00109 0.00066 -0.00156 2.70706 R18 2.09722 0.00018 0.00185 -0.00002 0.00183 2.09905 R19 3.15760 0.00050 -0.00333 0.00407 0.00024 3.15783 R20 2.75481 0.00066 0.00276 0.00061 0.00338 2.75819 A1 2.09620 -0.00001 -0.00065 -0.00039 -0.00085 2.09535 A2 2.09475 -0.00006 0.00160 -0.00061 0.00090 2.09565 A3 2.09222 0.00007 -0.00094 0.00100 -0.00004 2.09218 A4 2.09890 0.00000 0.00108 0.00056 0.00124 2.10014 A5 2.09321 -0.00007 0.00062 -0.00107 -0.00025 2.09296 A6 2.09106 0.00007 -0.00169 0.00051 -0.00099 2.09008 A7 2.08895 -0.00005 0.00010 -0.00043 -0.00031 2.08864 A8 2.10422 0.00020 -0.00493 -0.00134 -0.00458 2.09964 A9 2.08969 -0.00016 0.00488 0.00184 0.00499 2.09468 A10 2.08698 -0.00003 -0.00147 -0.00049 -0.00124 2.08574 A11 2.12242 0.00022 0.01161 0.00359 0.01191 2.13433 A12 2.07365 -0.00019 -0.01012 -0.00307 -0.01064 2.06300 A13 2.10184 0.00006 0.00123 0.00086 0.00146 2.10330 A14 2.09166 0.00005 -0.00117 0.00022 -0.00064 2.09103 A15 2.08968 -0.00011 -0.00006 -0.00108 -0.00082 2.08885 A16 2.09341 0.00003 -0.00028 -0.00009 -0.00029 2.09312 A17 2.09360 0.00006 -0.00113 0.00094 -0.00023 2.09337 A18 2.09615 -0.00009 0.00141 -0.00085 0.00053 2.09667 A19 1.96452 0.00015 0.00029 0.00007 0.00090 1.96542 A20 1.88830 0.00013 0.00193 0.00439 0.00589 1.89419 A21 1.94543 -0.00023 -0.00194 -0.00162 -0.00394 1.94149 A22 1.91840 -0.00018 0.00280 -0.00248 0.00069 1.91908 A23 1.86099 -0.00014 -0.00050 -0.00284 -0.00338 1.85761 A24 1.88481 0.00027 -0.00267 0.00244 -0.00037 1.88444 A25 1.93171 0.00014 -0.00011 0.00131 0.00292 1.93463 A26 2.02427 -0.00009 0.01053 0.00160 0.00569 2.02996 A27 1.95601 0.00005 -0.00615 -0.00035 -0.00539 1.95062 A28 1.81701 -0.00009 -0.01003 -0.00049 -0.00889 1.80812 A29 1.91010 -0.00013 -0.00069 -0.00142 -0.00251 1.90759 A30 1.81563 0.00010 0.00629 -0.00092 0.00785 1.82348 A31 2.15777 -0.00014 -0.00099 0.00080 -0.00841 2.14936 A32 1.69610 0.00025 -0.00714 0.00315 -0.00803 1.68807 A33 1.87174 0.00004 0.00314 0.00065 0.00431 1.87606 A34 1.97079 -0.00008 -0.00599 -0.00114 -0.00669 1.96410 D1 0.00907 0.00001 0.00007 -0.00048 -0.00034 0.00873 D2 -3.12780 0.00002 -0.00101 0.00005 -0.00089 -3.12869 D3 -3.13930 0.00000 0.00082 -0.00057 0.00027 -3.13903 D4 0.00702 0.00001 -0.00026 -0.00005 -0.00028 0.00674 D5 -0.00147 0.00001 -0.00009 0.00059 0.00048 -0.00098 D6 3.13255 0.00000 0.00006 0.00062 0.00062 3.13316 D7 -3.13630 0.00002 -0.00085 0.00068 -0.00013 -3.13642 D8 -0.00228 0.00001 -0.00070 0.00072 0.00001 -0.00227 D9 -0.00505 -0.00003 0.00045 -0.00065 -0.00023 -0.00528 D10 -3.11891 0.00001 -0.00185 -0.00354 -0.00525 -3.12416 D11 3.13183 -0.00004 0.00154 -0.00119 0.00032 3.13215 D12 0.01797 0.00000 -0.00076 -0.00407 -0.00470 0.01326 D13 -0.00647 0.00002 -0.00094 0.00168 0.00066 -0.00582 D14 3.11678 0.00009 -0.00113 0.00321 0.00243 3.11921 D15 3.10762 -0.00001 0.00115 0.00448 0.00552 3.11313 D16 -0.05231 0.00006 0.00097 0.00602 0.00729 -0.04502 D17 0.21254 0.00006 0.02047 0.00959 0.03006 0.24260 D18 2.33580 0.00002 0.02549 0.00954 0.03561 2.37141 D19 -1.87756 0.00029 0.02228 0.01433 0.03652 -1.84103 D20 -2.90130 0.00009 0.01826 0.00674 0.02510 -2.87620 D21 -0.77805 0.00005 0.02328 0.00669 0.03065 -0.74740 D22 1.29178 0.00033 0.02007 0.01148 0.03156 1.32335 D23 0.01411 0.00000 0.00093 -0.00158 -0.00051 0.01360 D24 -3.12423 -0.00001 0.00123 -0.00160 -0.00024 -3.12447 D25 -3.10966 -0.00007 0.00094 -0.00314 -0.00245 -3.11211 D26 0.03518 -0.00008 0.00124 -0.00317 -0.00218 0.03300 D27 -1.52642 -0.00017 -0.07095 -0.01978 -0.09050 -1.61691 D28 0.53793 -0.00024 -0.07682 -0.01832 -0.09600 0.44193 D29 2.61918 -0.00014 -0.06558 -0.01864 -0.08556 2.53362 D30 1.59698 -0.00010 -0.07107 -0.01823 -0.08865 1.50832 D31 -2.62186 -0.00017 -0.07694 -0.01677 -0.09416 -2.71602 D32 -0.54061 -0.00007 -0.06570 -0.01709 -0.08372 -0.62433 D33 -0.01017 -0.00001 -0.00042 0.00044 -0.00006 -0.01023 D34 3.13901 -0.00001 -0.00056 0.00040 -0.00019 3.13882 D35 3.12817 -0.00001 -0.00072 0.00047 -0.00033 3.12784 D36 -0.00583 0.00000 -0.00086 0.00043 -0.00046 -0.00629 D37 1.03586 -0.00003 0.01590 -0.00945 0.00502 1.04088 D38 -1.00177 -0.00006 0.02442 -0.00970 0.01433 -0.98744 D39 -3.09589 0.00012 0.01925 -0.00809 0.01043 -3.08546 D40 1.14967 0.00009 0.02777 -0.00834 0.01974 1.16941 D41 -1.07211 0.00001 0.01868 -0.01143 0.00657 -1.06554 D42 -3.10974 -0.00002 0.02720 -0.01168 0.01588 -3.09386 D43 -0.04082 0.00006 0.12813 0.01405 0.14168 0.10086 D44 2.08566 0.00012 0.12715 0.01631 0.14226 2.22792 D45 -2.19711 -0.00002 0.12503 0.01419 0.13904 -2.05807 D46 -0.66634 0.00006 -0.09404 -0.00149 -0.09471 -0.76105 D47 1.29169 0.00022 -0.09602 0.00050 -0.09590 1.19579 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.174341 0.001800 NO RMS Displacement 0.038271 0.001200 NO Predicted change in Energy=-5.366456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.450433 -0.770065 -0.424570 2 6 0 -2.173307 -1.320274 -0.326703 3 6 0 -1.054669 -0.489305 -0.138002 4 6 0 -1.228503 0.904082 -0.054416 5 6 0 -2.518800 1.448455 -0.167799 6 6 0 -3.624431 0.617801 -0.345605 7 1 0 0.341536 -2.123203 -0.396558 8 1 0 -4.314114 -1.417723 -0.568303 9 1 0 -2.039363 -2.397914 -0.400412 10 6 0 0.308968 -1.074683 -0.055910 11 6 0 -0.080004 1.843116 0.174345 12 1 0 -2.657261 2.528133 -0.119825 13 1 0 -4.621523 1.045975 -0.430124 14 1 0 0.052819 2.048824 1.258562 15 8 0 1.210572 1.380791 -0.241308 16 8 0 0.904557 -0.007962 -2.425329 17 16 0 1.444919 -0.051168 -1.070160 18 1 0 -0.218748 2.803016 -0.367089 19 1 0 0.684386 -1.071905 0.984959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394044 0.000000 3 C 2.429122 1.406225 0.000000 4 C 2.806556 2.431986 1.406674 0.000000 5 C 2.419855 2.794722 2.428884 1.405014 0.000000 6 C 1.400957 2.421209 2.805790 2.430477 1.394281 7 H 4.026263 2.640835 2.164685 3.427322 4.581549 8 H 1.089066 2.156600 3.416300 3.895620 3.405661 9 H 2.154436 1.088431 2.163624 3.417658 3.883107 10 C 3.789696 2.509050 1.486241 2.505859 3.791440 11 C 4.306647 3.826226 2.547100 1.501055 2.494103 12 H 3.405892 3.884231 3.416660 2.164064 1.089578 13 H 2.160899 3.406405 3.894209 3.416705 2.156907 14 H 4.801233 4.338147 3.101454 2.162436 3.001362 15 O 5.136606 4.330551 2.939259 2.492241 3.730710 16 O 4.852811 3.949639 3.049938 3.317077 4.351662 17 S 4.989797 3.905755 2.703483 3.015199 4.332920 18 H 4.818090 4.563272 3.404500 2.173320 2.676713 19 H 4.378882 3.154132 2.150530 2.940063 4.235737 6 7 8 9 10 6 C 0.000000 7 H 4.821264 0.000000 8 H 2.160697 4.711929 0.000000 9 H 3.407342 2.396698 2.482631 0.000000 10 C 4.291859 1.102948 4.664023 2.717403 0.000000 11 C 3.786120 4.029306 5.395580 4.706991 2.952604 12 H 2.153083 5.541146 4.303031 4.972572 4.667214 13 H 1.088425 5.888698 2.486644 4.304510 5.380239 14 H 4.259500 4.497620 5.867238 5.186800 3.398491 15 O 4.895945 3.613488 6.201674 4.986582 2.622330 16 O 5.022805 2.984485 5.715812 4.298701 2.665853 17 S 5.164379 2.442237 5.940185 4.253940 1.834850 18 H 4.046517 4.958066 5.884483 5.510483 3.925795 19 H 4.815746 1.769565 5.245686 3.331120 1.106505 11 12 13 14 15 11 C 0.000000 12 H 2.682917 0.000000 13 H 4.650399 2.480202 0.000000 14 H 1.111523 3.078023 5.070191 0.000000 15 O 1.432514 4.036246 5.844748 2.009047 0.000000 16 O 3.339784 4.943044 5.969019 4.304286 2.606190 17 S 2.731757 4.937998 6.197991 3.430868 1.671053 18 H 1.110769 2.466383 4.740843 1.812538 2.020272 19 H 3.120695 5.034623 5.885622 3.195729 2.792189 16 17 18 19 16 O 0.000000 17 S 1.459569 0.000000 18 H 3.660569 3.377642 0.000000 19 H 3.579178 2.417401 4.202225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843444 -0.897636 0.149727 2 6 0 1.628235 -1.423068 -0.286788 3 6 0 0.514429 -0.583271 -0.464677 4 6 0 0.629171 0.792278 -0.193696 5 6 0 1.855148 1.308520 0.258565 6 6 0 2.957879 0.471459 0.423890 7 1 0 -0.821226 -2.247132 -0.829987 8 1 0 3.704018 -1.551474 0.283791 9 1 0 1.538521 -2.489046 -0.487595 10 6 0 -0.786823 -1.147542 -0.908809 11 6 0 -0.513028 1.746211 -0.390063 12 1 0 1.945053 2.370454 0.485265 13 1 0 3.905390 0.878415 0.772142 14 1 0 -0.479074 2.200578 -1.403908 15 8 0 -1.828898 1.184809 -0.316499 16 8 0 -1.810376 -0.676823 1.507290 17 16 0 -2.121775 -0.404800 0.107513 18 1 0 -0.512066 2.552630 0.373805 19 1 0 -0.988762 -0.903232 -1.968944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9918694 0.7827125 0.6567054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4851958070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009122 0.000671 -0.001218 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773097178014E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215910 0.000617775 0.000063130 2 6 0.000508216 0.000275347 0.000211079 3 6 -0.000211731 -0.000623490 -0.000065734 4 6 -0.000594329 -0.000064351 0.000277078 5 6 0.000505233 -0.000107549 0.000111625 6 6 -0.000101383 -0.000676275 -0.000123311 7 1 0.000023930 -0.000302724 -0.000232000 8 1 0.000110268 -0.000045906 -0.000011754 9 1 -0.000081508 0.000001849 -0.000046026 10 6 -0.000113058 0.000727357 -0.000298926 11 6 -0.000163138 0.000652162 -0.000092204 12 1 -0.000087271 -0.000016727 0.000060866 13 1 0.000081701 0.000071775 0.000026003 14 1 -0.000083496 0.000033114 -0.000043026 15 8 0.000464959 0.000704610 0.000386578 16 8 0.000240351 -0.000148136 0.000197027 17 16 -0.000097347 -0.000768485 -0.000533894 18 1 0.000024637 -0.000092936 -0.000080094 19 1 -0.000210124 -0.000237410 0.000193583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768485 RMS 0.000317868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956355 RMS 0.000183598 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -9.93D-05 DEPred=-5.37D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.4482D+00 1.0997D+00 Trust test= 1.85D+00 RLast= 3.67D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00020 0.00932 0.01392 0.01544 0.01657 Eigenvalues --- 0.02078 0.02091 0.02113 0.02118 0.02121 Eigenvalues --- 0.02139 0.04217 0.05000 0.05841 0.07078 Eigenvalues --- 0.07420 0.09394 0.10128 0.10988 0.12655 Eigenvalues --- 0.12743 0.15983 0.16000 0.16001 0.16135 Eigenvalues --- 0.16883 0.19253 0.22000 0.22026 0.22843 Eigenvalues --- 0.24114 0.24796 0.25580 0.32376 0.32552 Eigenvalues --- 0.32979 0.33416 0.33687 0.34233 0.34927 Eigenvalues --- 0.34939 0.35006 0.35124 0.39996 0.41821 Eigenvalues --- 0.44541 0.45781 0.46275 0.46389 0.53822 Eigenvalues --- 0.68748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.32560745D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00226 1.42797 -0.03791 -0.17232 -0.22000 Iteration 1 RMS(Cart)= 0.01029261 RMS(Int)= 0.00197898 Iteration 2 RMS(Cart)= 0.00013880 RMS(Int)= 0.00197547 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00197547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00004 -0.00211 0.00167 -0.00005 2.63431 R2 2.64743 -0.00057 0.00043 -0.00052 0.00052 2.64794 R3 2.05804 -0.00006 -0.00026 0.00026 0.00000 2.05804 R4 2.65738 -0.00049 0.00039 0.00038 0.00055 2.65793 R5 2.05684 -0.00001 -0.00040 0.00049 0.00008 2.05692 R6 2.65823 0.00020 -0.00242 0.00235 -0.00027 2.65795 R7 2.80859 -0.00027 -0.00100 0.00026 0.00070 2.80929 R8 2.65509 -0.00038 0.00147 -0.00056 0.00053 2.65562 R9 2.83658 0.00046 0.00017 0.00067 -0.00010 2.83649 R10 2.63481 0.00009 -0.00187 0.00149 -0.00016 2.63465 R11 2.05900 0.00000 -0.00002 0.00007 0.00005 2.05905 R12 2.05683 -0.00005 -0.00013 0.00016 0.00003 2.05685 R13 2.08427 0.00036 -0.00172 0.00168 -0.00004 2.08423 R14 3.46736 -0.00001 0.00208 -0.00449 -0.00087 3.46650 R15 2.09099 0.00011 -0.00075 0.00105 0.00030 2.09129 R16 2.10047 -0.00005 0.00119 -0.00104 0.00015 2.10062 R17 2.70706 0.00053 -0.00010 0.00135 -0.00054 2.70652 R18 2.09905 -0.00004 0.00023 -0.00013 0.00010 2.09915 R19 3.15783 0.00096 -0.00380 0.00403 -0.00070 3.15713 R20 2.75819 -0.00028 -0.00070 0.00111 0.00042 2.75860 A1 2.09535 0.00002 0.00004 -0.00055 -0.00022 2.09513 A2 2.09565 -0.00011 0.00113 -0.00076 0.00022 2.09587 A3 2.09218 0.00010 -0.00117 0.00131 -0.00001 2.09217 A4 2.10014 0.00005 -0.00010 0.00090 0.00025 2.10039 A5 2.09296 -0.00011 0.00120 -0.00150 -0.00003 2.09294 A6 2.09008 0.00006 -0.00110 0.00060 -0.00023 2.08985 A7 2.08864 -0.00001 0.00052 -0.00058 -0.00007 2.08857 A8 2.09964 0.00000 -0.00178 -0.00152 -0.00095 2.09869 A9 2.09468 0.00001 0.00121 0.00217 0.00104 2.09572 A10 2.08574 -0.00010 -0.00048 -0.00070 -0.00015 2.08558 A11 2.13433 0.00017 0.00281 0.00423 0.00240 2.13673 A12 2.06300 -0.00007 -0.00237 -0.00350 -0.00226 2.06075 A13 2.10330 0.00005 -0.00003 0.00118 0.00027 2.10357 A14 2.09103 0.00006 -0.00106 0.00045 -0.00017 2.09086 A15 2.08885 -0.00011 0.00109 -0.00163 -0.00010 2.08875 A16 2.09312 0.00000 0.00003 -0.00023 -0.00008 2.09304 A17 2.09337 0.00010 -0.00122 0.00124 -0.00004 2.09333 A18 2.09667 -0.00010 0.00118 -0.00100 0.00012 2.09680 A19 1.96542 0.00000 -0.00073 0.00015 0.00024 1.96566 A20 1.89419 0.00029 -0.00461 0.00589 0.00051 1.89471 A21 1.94149 -0.00030 0.00175 -0.00196 -0.00065 1.94084 A22 1.91908 -0.00016 0.00314 -0.00301 0.00065 1.91973 A23 1.85761 0.00000 0.00398 -0.00392 -0.00001 1.85760 A24 1.88444 0.00016 -0.00342 0.00273 -0.00078 1.88366 A25 1.93463 -0.00006 -0.00474 0.00307 0.00096 1.93559 A26 2.02996 -0.00004 0.00891 0.00071 0.00021 2.03017 A27 1.95062 0.00002 -0.00283 0.00011 -0.00123 1.94939 A28 1.80812 -0.00005 -0.00361 -0.00126 -0.00264 1.80548 A29 1.90759 0.00003 0.00292 -0.00267 -0.00036 1.90722 A30 1.82348 0.00010 -0.00033 -0.00047 0.00303 1.82650 A31 2.14936 -0.00021 0.00748 0.00113 -0.00356 2.14580 A32 1.68807 0.00009 -0.00135 0.00303 -0.00463 1.68344 A33 1.87606 -0.00007 -0.00096 0.00182 0.00152 1.87757 A34 1.96410 0.00007 -0.00031 -0.00016 0.00029 1.96439 D1 0.00873 0.00000 0.00041 -0.00065 -0.00012 0.00861 D2 -3.12869 0.00003 -0.00025 -0.00017 -0.00025 -3.12894 D3 -3.13903 -0.00001 0.00033 -0.00037 -0.00004 -3.13907 D4 0.00674 0.00001 -0.00033 0.00010 -0.00017 0.00657 D5 -0.00098 0.00000 -0.00070 0.00083 0.00007 -0.00091 D6 3.13316 0.00000 -0.00100 0.00130 0.00019 3.13335 D7 -3.13642 0.00001 -0.00064 0.00056 -0.00002 -3.13644 D8 -0.00227 0.00002 -0.00094 0.00103 0.00010 -0.00217 D9 -0.00528 0.00000 0.00092 -0.00100 -0.00005 -0.00533 D10 -3.12416 0.00001 0.00368 -0.00480 -0.00079 -3.12496 D11 3.13215 -0.00002 0.00160 -0.00148 0.00008 3.13223 D12 0.01326 -0.00001 0.00435 -0.00528 -0.00066 0.01260 D13 -0.00582 0.00000 -0.00196 0.00244 0.00027 -0.00554 D14 3.11921 0.00008 -0.00486 0.00398 -0.00049 3.11873 D15 3.11313 -0.00002 -0.00480 0.00618 0.00099 3.11412 D16 -0.04502 0.00006 -0.00771 0.00772 0.00022 -0.04480 D17 0.24260 0.00002 -0.00504 0.01248 0.00739 0.24999 D18 2.37141 0.00002 -0.00480 0.01289 0.00873 2.38014 D19 -1.84103 0.00022 -0.01085 0.01876 0.00770 -1.83333 D20 -2.87620 0.00003 -0.00224 0.00870 0.00666 -2.86954 D21 -0.74740 0.00003 -0.00200 0.00911 0.00800 -0.73940 D22 1.32335 0.00024 -0.00805 0.01498 0.00697 1.33031 D23 0.01360 0.00000 0.00167 -0.00227 -0.00033 0.01327 D24 -3.12447 -0.00001 0.00200 -0.00265 -0.00043 -3.12490 D25 -3.11211 -0.00008 0.00447 -0.00382 0.00036 -3.11175 D26 0.03300 -0.00009 0.00479 -0.00419 0.00026 0.03326 D27 -1.61691 -0.00016 0.00290 -0.02668 -0.02355 -1.64047 D28 0.44193 -0.00029 0.00087 -0.02550 -0.02614 0.41579 D29 2.53362 -0.00017 0.00473 -0.02551 -0.02290 2.51072 D30 1.50832 -0.00008 0.00003 -0.02514 -0.02428 1.48404 D31 -2.71602 -0.00021 -0.00199 -0.02396 -0.02687 -2.74289 D32 -0.62433 -0.00009 0.00186 -0.02397 -0.02364 -0.64797 D33 -0.01023 0.00000 -0.00034 0.00064 0.00015 -0.01008 D34 3.13882 -0.00001 -0.00003 0.00015 0.00004 3.13886 D35 3.12784 0.00002 -0.00067 0.00101 0.00025 3.12810 D36 -0.00629 0.00001 -0.00036 0.00053 0.00014 -0.00615 D37 1.04088 -0.00011 0.01844 -0.01177 0.00465 1.04553 D38 -0.98744 -0.00020 0.01962 -0.01336 0.00580 -0.98163 D39 -3.08546 -0.00001 0.01644 -0.00964 0.00570 -3.07976 D40 1.16941 -0.00011 0.01762 -0.01123 0.00685 1.17626 D41 -1.06554 0.00000 0.02097 -0.01440 0.00560 -1.05994 D42 -3.09386 -0.00010 0.02216 -0.01599 0.00675 -3.08711 D43 0.10086 0.00011 0.02255 0.02135 0.04289 0.14376 D44 2.22792 -0.00003 0.01959 0.02472 0.04230 2.27022 D45 -2.05807 0.00003 0.02145 0.02111 0.04202 -2.01605 D46 -0.76105 0.00020 -0.02848 -0.00429 -0.03139 -0.79243 D47 1.19579 0.00019 -0.03066 -0.00080 -0.03190 1.16389 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.046725 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-1.294836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.451333 -0.770659 -0.421471 2 6 0 -2.174211 -1.321276 -0.326239 3 6 0 -1.054439 -0.490764 -0.140112 4 6 0 -1.227333 0.902592 -0.056514 5 6 0 -2.517960 1.447511 -0.166981 6 6 0 -3.624433 0.617580 -0.342256 7 1 0 0.340622 -2.124946 -0.406898 8 1 0 -4.315691 -1.417854 -0.563221 9 1 0 -2.040834 -2.399036 -0.399871 10 6 0 0.308718 -1.078473 -0.060020 11 6 0 -0.080238 1.843788 0.170057 12 1 0 -2.655776 2.527279 -0.118581 13 1 0 -4.621518 1.046246 -0.424526 14 1 0 0.039432 2.069985 1.251803 15 8 0 1.215167 1.370807 -0.216582 16 8 0 0.907686 0.011859 -2.419200 17 16 0 1.447958 -0.049784 -1.064470 18 1 0 -0.211501 2.793567 -0.390848 19 1 0 0.682285 -1.082429 0.981681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394019 0.000000 3 C 2.429528 1.406514 0.000000 4 C 2.806980 2.432061 1.406528 0.000000 5 C 2.419964 2.794585 2.428894 1.405296 0.000000 6 C 1.401231 2.421273 2.806093 2.430837 1.394198 7 H 4.026565 2.641359 2.165161 3.427425 4.581648 8 H 1.089068 2.156716 3.416765 3.896046 3.405754 9 H 2.154434 1.088475 2.163782 3.417664 3.883016 10 C 3.789905 2.508936 1.486611 2.506807 3.792379 11 C 4.306915 3.827357 2.548608 1.501003 2.492613 12 H 3.406031 3.884122 3.416625 2.164234 1.089603 13 H 2.161131 3.406484 3.894528 3.417098 2.156919 14 H 4.801515 4.346388 3.113104 2.163144 2.990096 15 O 5.138490 4.329806 2.936393 2.492118 3.734244 16 O 4.858426 3.956744 3.049066 3.306659 4.343804 17 S 4.993612 3.909193 2.703866 3.013333 4.333115 18 H 4.816758 4.559423 3.400036 2.172436 2.679876 19 H 4.376395 3.150757 2.150511 2.943603 4.238111 6 7 8 9 10 6 C 0.000000 7 H 4.821544 0.000000 8 H 2.160939 4.712289 0.000000 9 H 3.407504 2.397187 2.482816 0.000000 10 C 4.292544 1.102927 4.664070 2.716575 0.000000 11 C 3.785151 4.032474 5.395838 4.708536 2.956996 12 H 2.152969 5.541184 4.303150 4.972510 4.668308 13 H 1.088440 5.888939 2.486877 4.304708 5.380941 14 H 4.251401 4.521002 5.867404 5.198816 3.421430 15 O 4.899477 3.608509 6.203803 4.984662 2.616321 16 O 5.022021 2.989458 5.724719 4.310902 2.667080 17 S 5.166829 2.442313 5.944957 4.258210 1.834391 18 H 4.047886 4.949431 5.883040 5.505422 3.920812 19 H 4.815668 1.769669 5.242041 3.325285 1.106665 11 12 13 14 15 11 C 0.000000 12 H 2.680275 0.000000 13 H 4.648960 2.480161 0.000000 14 H 1.111603 3.057976 5.057922 0.000000 15 O 1.432226 4.041192 5.849399 2.006828 0.000000 16 O 3.322079 4.931374 5.968315 4.297210 2.606301 17 S 2.728562 4.937266 6.200754 3.441292 1.670683 18 H 1.110822 2.473766 4.743681 1.812413 2.022373 19 H 3.130961 5.038176 5.885491 3.228613 2.781756 16 17 18 19 16 O 0.000000 17 S 1.459790 0.000000 18 H 3.620040 3.360389 0.000000 19 H 3.579701 2.416474 4.207853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.847100 -0.893844 0.148388 2 6 0 1.631787 -1.423228 -0.282951 3 6 0 0.514922 -0.586674 -0.459224 4 6 0 0.626895 0.789642 -0.191757 5 6 0 1.853377 1.310094 0.255153 6 6 0 2.958839 0.476474 0.418923 7 1 0 -0.818720 -2.255682 -0.810978 8 1 0 3.709838 -1.545083 0.281212 9 1 0 1.544091 -2.489903 -0.481175 10 6 0 -0.785713 -1.156765 -0.898950 11 6 0 -0.516139 1.742912 -0.386083 12 1 0 1.941307 2.372871 0.478777 13 1 0 3.906464 0.886743 0.762998 14 1 0 -0.472655 2.214484 -1.391761 15 8 0 -1.830591 1.175970 -0.340638 16 8 0 -1.809908 -0.656746 1.512340 17 16 0 -2.122514 -0.406496 0.108546 18 1 0 -0.525473 2.536613 0.391013 19 1 0 -0.987055 -0.921567 -1.961425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960668 0.7820277 0.6566351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5125723478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002584 0.000039 -0.000442 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773230805465E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137466 0.000780702 0.000080613 2 6 0.000546958 0.000385341 0.000212203 3 6 -0.000195726 -0.000778413 -0.000089957 4 6 -0.000854046 -0.000143032 0.000493808 5 6 0.000499505 -0.000188634 0.000090796 6 6 -0.000035695 -0.000842378 -0.000145100 7 1 -0.000023911 -0.000281435 -0.000231692 8 1 0.000132458 -0.000030353 -0.000005431 9 1 -0.000085114 0.000033560 -0.000039242 10 6 -0.000329441 0.000648579 -0.000426292 11 6 -0.000074364 0.000828586 -0.000089065 12 1 -0.000084132 -0.000032223 0.000060200 13 1 0.000100533 0.000059280 0.000027612 14 1 -0.000127659 0.000006134 -0.000030730 15 8 0.000530013 0.001168374 0.000387263 16 8 0.000253841 -0.000131466 0.000247402 17 16 0.000078531 -0.001143526 -0.000608798 18 1 0.000037049 -0.000095053 -0.000108357 19 1 -0.000231332 -0.000244041 0.000174766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168374 RMS 0.000401842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373856 RMS 0.000245439 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -1.34D-05 DEPred=-1.29D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4482D+00 3.2401D-01 Trust test= 1.03D+00 RLast= 1.08D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00016 0.00900 0.01446 0.01534 0.01661 Eigenvalues --- 0.02079 0.02090 0.02112 0.02118 0.02120 Eigenvalues --- 0.02139 0.04385 0.04964 0.05812 0.07093 Eigenvalues --- 0.07466 0.09248 0.10040 0.11016 0.12654 Eigenvalues --- 0.12758 0.15994 0.15999 0.16001 0.16135 Eigenvalues --- 0.17699 0.19198 0.21978 0.22000 0.22824 Eigenvalues --- 0.24067 0.24843 0.26074 0.32415 0.32645 Eigenvalues --- 0.32947 0.33466 0.34150 0.34381 0.34926 Eigenvalues --- 0.34970 0.35016 0.35214 0.40065 0.41864 Eigenvalues --- 0.44699 0.45734 0.45986 0.46797 0.54301 Eigenvalues --- 0.69569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.91683415D-05. DidBck=T Rises=F RFO-DIIS coefs: -3.01606 4.42737 -0.45088 0.83344 -0.79387 Iteration 1 RMS(Cart)= 0.00783111 RMS(Int)= 0.00251603 Iteration 2 RMS(Cart)= 0.00006793 RMS(Int)= 0.00251536 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00251536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00009 -0.00109 0.00032 -0.00027 2.63404 R2 2.64794 -0.00080 0.00027 -0.00163 -0.00058 2.64736 R3 2.05804 -0.00009 -0.00006 -0.00006 -0.00012 2.05792 R4 2.65793 -0.00068 0.00121 -0.00163 -0.00069 2.65723 R5 2.05692 -0.00004 -0.00015 0.00007 -0.00008 2.05684 R6 2.65795 0.00024 -0.00057 -0.00027 -0.00109 2.65686 R7 2.80929 -0.00043 -0.00086 -0.00109 -0.00009 2.80919 R8 2.65562 -0.00046 0.00173 -0.00146 -0.00022 2.65541 R9 2.83649 0.00070 0.00158 -0.00059 -0.00023 2.83625 R10 2.63465 0.00002 -0.00091 0.00035 -0.00027 2.63438 R11 2.05905 -0.00002 0.00009 -0.00009 0.00000 2.05905 R12 2.05685 -0.00007 0.00001 -0.00009 -0.00008 2.05677 R13 2.08423 0.00034 -0.00080 0.00134 0.00054 2.08477 R14 3.46650 0.00009 -0.00012 -0.00227 -0.00046 3.46603 R15 2.09129 0.00009 -0.00032 0.00068 0.00036 2.09166 R16 2.10062 -0.00004 0.00106 -0.00078 0.00028 2.10090 R17 2.70652 0.00066 0.00082 0.00108 -0.00037 2.70615 R18 2.09915 -0.00003 0.00074 -0.00033 0.00042 2.09957 R19 3.15713 0.00137 -0.00067 -0.00222 -0.00407 3.15307 R20 2.75860 -0.00033 -0.00072 0.00072 0.00001 2.75861 A1 2.09513 0.00005 -0.00008 -0.00043 -0.00014 2.09499 A2 2.09587 -0.00013 0.00073 -0.00065 -0.00010 2.09577 A3 2.09217 0.00008 -0.00065 0.00108 0.00025 2.09241 A4 2.10039 0.00007 0.00022 0.00072 0.00024 2.10063 A5 2.09294 -0.00012 0.00051 -0.00103 -0.00017 2.09277 A6 2.08985 0.00005 -0.00073 0.00030 -0.00007 2.08978 A7 2.08857 -0.00001 0.00025 -0.00022 0.00001 2.08859 A8 2.09869 -0.00006 -0.00266 -0.00058 -0.00025 2.09843 A9 2.09572 0.00008 0.00243 0.00084 0.00028 2.09600 A10 2.08558 -0.00016 -0.00100 -0.00038 -0.00005 2.08553 A11 2.13673 0.00022 0.00515 0.00253 0.00173 2.13846 A12 2.06075 -0.00006 -0.00417 -0.00218 -0.00171 2.05903 A13 2.10357 0.00005 0.00056 0.00073 0.00015 2.10372 A14 2.09086 0.00006 -0.00097 0.00059 0.00019 2.09104 A15 2.08875 -0.00011 0.00041 -0.00131 -0.00033 2.08842 A16 2.09304 0.00001 0.00004 -0.00039 -0.00020 2.09284 A17 2.09333 0.00009 -0.00072 0.00108 0.00029 2.09362 A18 2.09680 -0.00010 0.00067 -0.00068 -0.00008 2.09671 A19 1.96566 -0.00002 -0.00103 -0.00020 -0.00019 1.96547 A20 1.89471 0.00035 -0.00088 0.00364 0.00180 1.89651 A21 1.94084 -0.00035 0.00051 -0.00176 -0.00183 1.93901 A22 1.91973 -0.00014 0.00085 -0.00262 -0.00110 1.91864 A23 1.85760 0.00002 0.00186 -0.00237 -0.00060 1.85700 A24 1.88366 0.00014 -0.00126 0.00332 0.00194 1.88560 A25 1.93559 -0.00010 -0.00658 0.00283 -0.00038 1.93521 A26 2.03017 -0.00005 0.01298 -0.00063 0.00032 2.03049 A27 1.94939 0.00002 -0.00239 -0.00013 -0.00060 1.94879 A28 1.80548 -0.00004 -0.00282 -0.00165 -0.00157 1.80391 A29 1.90722 0.00006 0.00343 -0.00183 0.00083 1.90805 A30 1.82650 0.00012 -0.00443 0.00109 0.00149 1.82799 A31 2.14580 -0.00032 0.01321 0.00067 -0.00155 2.14425 A32 1.68344 0.00017 0.00675 -0.00104 -0.00235 1.68109 A33 1.87757 -0.00014 -0.00367 0.00226 -0.00061 1.87696 A34 1.96439 0.00000 -0.00359 0.00500 0.00236 1.96674 D1 0.00861 0.00001 0.00009 -0.00093 -0.00070 0.00791 D2 -3.12894 0.00003 -0.00060 -0.00009 -0.00049 -3.12944 D3 -3.13907 -0.00001 0.00023 -0.00054 -0.00029 -3.13936 D4 0.00657 0.00001 -0.00045 0.00030 -0.00009 0.00648 D5 -0.00091 -0.00001 -0.00021 0.00087 0.00060 -0.00031 D6 3.13335 -0.00001 -0.00046 0.00165 0.00105 3.13441 D7 -3.13644 0.00001 -0.00036 0.00049 0.00020 -3.13623 D8 -0.00217 0.00002 -0.00061 0.00127 0.00065 -0.00152 D9 -0.00533 0.00000 0.00068 -0.00094 -0.00026 -0.00558 D10 -3.12496 0.00003 0.00043 -0.00343 -0.00264 -3.12759 D11 3.13223 -0.00002 0.00137 -0.00178 -0.00046 3.13177 D12 0.01260 0.00001 0.00112 -0.00427 -0.00284 0.00976 D13 -0.00554 -0.00002 -0.00131 0.00284 0.00129 -0.00426 D14 3.11873 0.00012 -0.00189 0.00066 -0.00074 3.11799 D15 3.11412 -0.00005 -0.00121 0.00531 0.00366 3.11778 D16 -0.04480 0.00010 -0.00179 0.00313 0.00164 -0.04316 D17 0.24999 0.00000 -0.00093 0.00988 0.00890 0.25890 D18 2.38014 0.00006 -0.00117 0.00897 0.00866 2.38879 D19 -1.83333 0.00024 -0.00296 0.01427 0.01107 -1.82226 D20 -2.86954 0.00002 -0.00111 0.00739 0.00651 -2.86303 D21 -0.73940 0.00008 -0.00135 0.00649 0.00627 -0.73313 D22 1.33031 0.00026 -0.00315 0.01179 0.00868 1.33900 D23 0.01327 0.00002 0.00120 -0.00292 -0.00139 0.01189 D24 -3.12490 0.00001 0.00116 -0.00343 -0.00199 -3.12689 D25 -3.11175 -0.00012 0.00179 -0.00087 0.00051 -3.11124 D26 0.03326 -0.00013 0.00175 -0.00139 -0.00009 0.03318 D27 -1.64047 -0.00022 0.00144 -0.01833 -0.01655 -1.65702 D28 0.41579 -0.00038 0.00191 -0.01878 -0.01869 0.39710 D29 2.51072 -0.00023 0.00363 -0.01790 -0.01693 2.49378 D30 1.48404 -0.00008 0.00086 -0.02047 -0.01853 1.46550 D31 -2.74289 -0.00024 0.00132 -0.02092 -0.02067 -2.76356 D32 -0.64797 -0.00009 0.00305 -0.02004 -0.01891 -0.66688 D33 -0.01008 -0.00001 -0.00044 0.00106 0.00044 -0.00963 D34 3.13886 -0.00001 -0.00018 0.00027 -0.00001 3.13885 D35 3.12810 0.00001 -0.00041 0.00158 0.00105 3.12914 D36 -0.00615 0.00000 -0.00015 0.00079 0.00059 -0.00556 D37 1.04553 -0.00020 0.00703 -0.00392 0.00053 1.04606 D38 -0.98163 -0.00022 0.00925 -0.00956 -0.00090 -0.98254 D39 -3.07976 -0.00008 0.00564 -0.00346 0.00077 -3.07898 D40 1.17626 -0.00010 0.00786 -0.00910 -0.00066 1.17561 D41 -1.05994 -0.00005 0.00763 -0.00583 0.00055 -1.05939 D42 -3.08711 -0.00008 0.00985 -0.01147 -0.00088 -3.08798 D43 0.14376 0.00008 0.00623 0.02245 0.02732 0.17107 D44 2.27022 -0.00010 0.00397 0.02444 0.02588 2.29610 D45 -2.01605 -0.00001 0.00519 0.02219 0.02673 -1.98932 D46 -0.79243 0.00034 -0.00840 -0.01102 -0.01758 -0.81001 D47 1.16389 0.00026 -0.01066 -0.00755 -0.01874 1.14515 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.035265 0.001800 NO RMS Displacement 0.007819 0.001200 NO Predicted change in Energy=-9.248254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.452004 -0.770672 -0.418849 2 6 0 -2.174775 -1.321209 -0.326743 3 6 0 -1.054673 -0.491176 -0.143252 4 6 0 -1.226945 0.901658 -0.059390 5 6 0 -2.517774 1.446680 -0.165413 6 6 0 -3.624802 0.617215 -0.338226 7 1 0 0.340321 -2.124381 -0.416643 8 1 0 -4.316535 -1.417908 -0.558868 9 1 0 -2.041710 -2.398919 -0.401018 10 6 0 0.308031 -1.079813 -0.063214 11 6 0 -0.080956 1.844438 0.165366 12 1 0 -2.655674 2.526343 -0.114931 13 1 0 -4.621980 1.046207 -0.417025 14 1 0 0.028935 2.084183 1.245381 15 8 0 1.217676 1.364650 -0.200792 16 8 0 0.917166 0.021052 -2.413994 17 16 0 1.452524 -0.047666 -1.057650 18 1 0 -0.206505 2.786867 -0.409509 19 1 0 0.676282 -1.091558 0.980522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393875 0.000000 3 C 2.429252 1.406147 0.000000 4 C 2.806560 2.431253 1.405950 0.000000 5 C 2.419434 2.793722 2.428259 1.405180 0.000000 6 C 1.400924 2.420784 2.805728 2.430715 1.394054 7 H 4.026693 2.641756 2.165204 3.426494 4.580863 8 H 1.089006 2.156472 3.416330 3.895565 3.405321 9 H 2.154167 1.088431 2.163369 3.416775 3.882110 10 C 3.789447 2.508395 1.486561 2.506471 3.791938 11 C 4.306283 3.827214 2.549209 1.500881 2.491127 12 H 3.405409 3.883270 3.416055 2.164245 1.089604 13 H 2.160995 3.406116 3.894121 3.416879 2.156703 14 H 4.799666 4.350242 3.120094 2.162875 2.980349 15 O 5.139363 4.328790 2.934446 2.492093 3.736518 16 O 4.867964 3.964641 3.050704 3.304063 4.345957 17 S 4.998519 3.913238 2.705340 3.012855 4.335024 18 H 4.815540 4.556009 3.396446 2.172072 2.682844 19 H 4.370807 3.144870 2.149310 2.945607 4.237667 6 7 8 9 10 6 C 0.000000 7 H 4.821276 0.000000 8 H 2.160764 4.712285 0.000000 9 H 3.406932 2.397850 2.482363 0.000000 10 C 4.292169 1.103212 4.663324 2.715775 0.000000 11 C 3.783984 4.033328 5.395141 4.708655 2.958852 12 H 2.152636 5.540420 4.302633 4.971620 4.668040 13 H 1.088397 5.888723 2.487022 4.304294 5.380535 14 H 4.243772 4.535560 5.865412 5.205421 3.435286 15 O 4.901749 3.604120 6.204702 4.982784 2.611854 16 O 5.029284 2.987481 5.736176 4.320102 2.666292 17 S 5.170965 2.441440 5.950495 4.262538 1.834147 18 H 4.049349 4.941601 5.881733 5.500947 3.916106 19 H 4.812310 1.769651 5.234926 3.317428 1.106857 11 12 13 14 15 11 C 0.000000 12 H 2.678197 0.000000 13 H 4.647285 2.479601 0.000000 14 H 1.111750 3.041888 5.046979 0.000000 15 O 1.432030 4.044718 5.852328 2.005555 0.000000 16 O 3.312715 4.932277 5.976702 4.293774 2.606497 17 S 2.725323 4.938779 6.205366 3.446062 1.668532 18 H 1.111042 2.480540 4.746196 1.813245 2.023500 19 H 3.139740 5.038965 5.881732 3.251852 2.778771 16 17 18 19 16 O 0.000000 17 S 1.459795 0.000000 18 H 3.595876 3.347692 0.000000 19 H 3.580317 2.417934 4.213512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850094 -0.892022 0.147655 2 6 0 1.634216 -1.423509 -0.279020 3 6 0 0.515921 -0.589063 -0.453273 4 6 0 0.626597 0.787253 -0.188318 5 6 0 1.853955 1.310324 0.252724 6 6 0 2.961032 0.478736 0.414680 7 1 0 -0.817865 -2.260078 -0.795085 8 1 0 3.713830 -1.542109 0.279111 9 1 0 1.547314 -2.490621 -0.474984 10 6 0 -0.784163 -1.161586 -0.891295 11 6 0 -0.516524 1.740589 -0.380848 12 1 0 1.941736 2.373863 0.472767 13 1 0 3.909258 0.891275 0.754220 14 1 0 -0.465463 2.223669 -1.380855 15 8 0 -1.830116 1.170908 -0.355348 16 8 0 -1.816126 -0.646797 1.512694 17 16 0 -2.124491 -0.405192 0.106444 18 1 0 -0.533298 2.524906 0.405906 19 1 0 -0.980497 -0.935062 -1.956787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0013333 0.7810447 0.6560004 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5356602544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001387 0.000317 -0.000044 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773328032918E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272222 0.000561168 0.000055744 2 6 0.000409838 0.000049596 0.000101234 3 6 0.000174672 -0.000958635 -0.000088647 4 6 -0.000937530 0.000258118 0.000720201 5 6 0.000373001 0.000027668 0.000056865 6 6 -0.000189594 -0.000655863 -0.000149731 7 1 -0.000064956 -0.000204708 -0.000190179 8 1 0.000087003 -0.000049858 -0.000008524 9 1 -0.000084291 -0.000024634 -0.000028591 10 6 -0.000328093 0.000164148 -0.000447441 11 6 -0.000015673 0.001101599 -0.000042248 12 1 -0.000061511 -0.000010068 0.000030970 13 1 0.000062719 0.000063174 0.000013638 14 1 -0.000113349 0.000064969 -0.000080757 15 8 0.000499625 0.001978744 0.000651869 16 8 0.000202126 -0.000021650 0.000115735 17 16 0.000338691 -0.002014040 -0.000729330 18 1 0.000025133 -0.000157575 -0.000027490 19 1 -0.000105587 -0.000172151 0.000046682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014040 RMS 0.000508365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294719 RMS 0.000317177 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -9.72D-06 DEPred=-9.25D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 2.4482D+00 2.1981D-01 Trust test= 1.05D+00 RLast= 7.33D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00016 0.00933 0.01425 0.01515 0.01660 Eigenvalues --- 0.02072 0.02090 0.02110 0.02118 0.02120 Eigenvalues --- 0.02140 0.04224 0.05000 0.05798 0.06976 Eigenvalues --- 0.07534 0.09012 0.09799 0.10620 0.12587 Eigenvalues --- 0.12788 0.15994 0.16000 0.16007 0.16066 Eigenvalues --- 0.18482 0.20454 0.22000 0.22101 0.22874 Eigenvalues --- 0.24086 0.24755 0.26792 0.32450 0.32645 Eigenvalues --- 0.32939 0.33171 0.34081 0.34795 0.34926 Eigenvalues --- 0.34990 0.35127 0.35533 0.40543 0.41849 Eigenvalues --- 0.44404 0.45748 0.46291 0.47566 0.56906 Eigenvalues --- 0.68693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.57974214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29939 -2.80481 3.29160 -0.10489 -0.68130 Iteration 1 RMS(Cart)= 0.06412560 RMS(Int)= 0.00678859 Iteration 2 RMS(Cart)= 0.00622551 RMS(Int)= 0.00333385 Iteration 3 RMS(Cart)= 0.00006346 RMS(Int)= 0.00333337 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00333337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63404 0.00015 -0.00162 0.00138 0.00050 2.63454 R2 2.64736 -0.00044 -0.00088 0.00064 0.00090 2.64826 R3 2.05792 -0.00004 0.00020 -0.00006 0.00015 2.05807 R4 2.65723 -0.00023 0.00000 0.00172 0.00133 2.65857 R5 2.05684 0.00002 -0.00049 0.00073 0.00024 2.05708 R6 2.65686 0.00094 -0.00102 0.00121 -0.00062 2.65624 R7 2.80919 -0.00024 -0.00054 0.00176 0.00391 2.81310 R8 2.65541 -0.00017 0.00193 0.00096 0.00217 2.65757 R9 2.83625 0.00099 0.00120 0.00120 0.00018 2.83643 R10 2.63438 0.00025 -0.00133 0.00105 0.00012 2.63450 R11 2.05905 0.00000 -0.00041 0.00050 0.00008 2.05914 R12 2.05677 -0.00003 0.00021 0.00003 0.00024 2.05702 R13 2.08477 0.00025 -0.00229 0.00270 0.00041 2.08518 R14 3.46603 0.00016 -0.00800 -0.00381 -0.00899 3.45705 R15 2.09166 0.00001 0.00105 0.00128 0.00233 2.09399 R16 2.10090 -0.00008 -0.00005 0.00019 0.00014 2.10104 R17 2.70615 0.00083 -0.00251 0.00014 -0.00536 2.70078 R18 2.09957 -0.00012 0.00494 -0.00163 0.00331 2.10288 R19 3.15307 0.00229 -0.00044 0.00408 0.00242 3.15549 R20 2.75861 -0.00018 0.00787 -0.00219 0.00568 2.76429 A1 2.09499 0.00008 -0.00070 -0.00084 -0.00101 2.09398 A2 2.09577 -0.00014 0.00222 -0.00102 0.00093 2.09670 A3 2.09241 0.00005 -0.00151 0.00186 0.00008 2.09250 A4 2.10063 0.00005 0.00130 0.00146 0.00174 2.10237 A5 2.09277 -0.00012 0.00105 -0.00209 -0.00053 2.09224 A6 2.08978 0.00007 -0.00235 0.00063 -0.00121 2.08857 A7 2.08859 -0.00007 0.00024 -0.00093 -0.00079 2.08780 A8 2.09843 -0.00014 -0.00579 -0.00430 -0.00577 2.09266 A9 2.09600 0.00021 0.00567 0.00533 0.00669 2.10269 A10 2.08553 -0.00020 -0.00215 -0.00069 -0.00072 2.08481 A11 2.13846 0.00024 0.01651 0.00681 0.01415 2.15261 A12 2.05903 -0.00004 -0.01426 -0.00611 -0.01333 2.04570 A13 2.10372 0.00007 0.00152 0.00154 0.00134 2.10506 A14 2.09104 0.00003 -0.00120 0.00020 -0.00014 2.09090 A15 2.08842 -0.00009 -0.00033 -0.00173 -0.00120 2.08721 A16 2.09284 0.00008 -0.00023 -0.00051 -0.00056 2.09227 A17 2.09362 0.00005 -0.00182 0.00184 -0.00007 2.09355 A18 2.09671 -0.00012 0.00205 -0.00132 0.00064 2.09735 A19 1.96547 0.00001 0.00188 -0.00236 0.00063 1.96609 A20 1.89651 0.00025 0.00708 0.00735 0.01285 1.90936 A21 1.93901 -0.00025 -0.00532 -0.00239 -0.00814 1.93087 A22 1.91864 -0.00006 0.00077 -0.00180 -0.00007 1.91857 A23 1.85700 0.00002 -0.00625 -0.00033 -0.00676 1.85023 A24 1.88560 0.00002 0.00172 -0.00067 0.00095 1.88655 A25 1.93521 -0.00001 0.00193 0.00075 0.00762 1.94283 A26 2.03049 -0.00014 0.01454 0.00037 -0.00193 2.02856 A27 1.94879 0.00000 -0.00925 -0.00111 -0.00776 1.94103 A28 1.80391 -0.00005 -0.00973 -0.00551 -0.01110 1.79280 A29 1.90805 0.00001 -0.00435 0.00129 -0.00406 1.90400 A30 1.82799 0.00020 0.00643 0.00418 0.01722 1.84521 A31 2.14425 -0.00036 -0.00365 -0.00418 -0.02634 2.11791 A32 1.68109 0.00034 -0.00062 -0.00486 -0.01533 1.66576 A33 1.87696 -0.00010 0.00453 0.00120 0.00598 1.88294 A34 1.96674 -0.00020 -0.01931 0.00555 -0.01227 1.95448 D1 0.00791 0.00002 0.00046 -0.00109 -0.00046 0.00745 D2 -3.12944 0.00005 -0.00065 -0.00112 -0.00149 -3.13093 D3 -3.13936 -0.00001 0.00171 -0.00117 0.00054 -3.13883 D4 0.00648 0.00001 0.00060 -0.00121 -0.00050 0.00598 D5 -0.00031 -0.00003 0.00015 0.00103 0.00110 0.00079 D6 3.13441 -0.00003 -0.00017 0.00162 0.00130 3.13571 D7 -3.13623 0.00001 -0.00111 0.00113 0.00010 -3.13613 D8 -0.00152 0.00001 -0.00143 0.00172 0.00031 -0.00121 D9 -0.00558 0.00002 0.00038 -0.00115 -0.00076 -0.00634 D10 -3.12759 0.00007 -0.00483 -0.00673 -0.01098 -3.13857 D11 3.13177 -0.00001 0.00149 -0.00112 0.00028 3.13205 D12 0.00976 0.00004 -0.00372 -0.00670 -0.00994 -0.00018 D13 -0.00426 -0.00006 -0.00180 0.00342 0.00133 -0.00293 D14 3.11799 0.00014 0.00420 0.00409 0.00913 3.12712 D15 3.11778 -0.00011 0.00317 0.00888 0.01147 3.12925 D16 -0.04316 0.00008 0.00917 0.00955 0.01927 -0.02389 D17 0.25890 -0.00002 0.02985 0.02727 0.05716 0.31606 D18 2.38879 0.00008 0.03687 0.02860 0.06664 2.45543 D19 -1.82226 0.00012 0.04031 0.03094 0.07092 -1.75134 D20 -2.86303 0.00003 0.02473 0.02174 0.04694 -2.81609 D21 -0.73313 0.00014 0.03175 0.02306 0.05642 -0.67672 D22 1.33900 0.00017 0.03519 0.02541 0.06070 1.39970 D23 0.01189 0.00006 0.00243 -0.00349 -0.00070 0.01119 D24 -3.12689 0.00005 0.00397 -0.00453 -0.00029 -3.12718 D25 -3.11124 -0.00014 -0.00377 -0.00427 -0.00832 -3.11955 D26 0.03318 -0.00014 -0.00223 -0.00531 -0.00791 0.02527 D27 -1.65702 -0.00028 -0.09554 -0.06270 -0.15776 -1.81478 D28 0.39710 -0.00044 -0.09679 -0.06912 -0.16790 0.22920 D29 2.49378 -0.00028 -0.08475 -0.06412 -0.15248 2.34130 D30 1.46550 -0.00008 -0.08944 -0.06199 -0.15000 1.31550 D31 -2.76356 -0.00025 -0.09070 -0.06840 -0.16014 -2.92370 D32 -0.66688 -0.00008 -0.07865 -0.06340 -0.14472 -0.81160 D33 -0.00963 -0.00001 -0.00161 0.00127 -0.00052 -0.01015 D34 3.13885 -0.00001 -0.00127 0.00066 -0.00072 3.13813 D35 3.12914 -0.00001 -0.00315 0.00231 -0.00092 3.12822 D36 -0.00556 -0.00001 -0.00281 0.00170 -0.00113 -0.00668 D37 1.04606 -0.00031 0.00411 -0.00814 -0.00683 1.03922 D38 -0.98254 -0.00021 0.02399 -0.01252 0.01105 -0.97149 D39 -3.07898 -0.00017 0.01146 -0.00739 0.00250 -3.07648 D40 1.17561 -0.00007 0.03135 -0.01177 0.02039 1.19599 D41 -1.05939 -0.00016 0.00540 -0.00912 -0.00505 -1.06444 D42 -3.08798 -0.00006 0.02529 -0.01350 0.01283 -3.07516 D43 0.17107 0.00002 0.14137 0.08938 0.22789 0.39896 D44 2.29610 -0.00011 0.14547 0.08652 0.22830 2.52440 D45 -1.98932 -0.00004 0.13951 0.08735 0.22584 -1.76348 D46 -0.81001 0.00033 -0.09245 -0.05171 -0.14077 -0.95078 D47 1.14515 0.00034 -0.09384 -0.05117 -0.14491 1.00024 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.287097 0.001800 NO RMS Displacement 0.066821 0.001200 NO Predicted change in Energy=-1.090494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.459457 -0.773080 -0.397659 2 6 0 -2.181236 -1.325334 -0.328445 3 6 0 -1.055423 -0.498695 -0.159788 4 6 0 -1.223408 0.893862 -0.068426 5 6 0 -2.516214 1.441256 -0.150663 6 6 0 -3.628188 0.615233 -0.308017 7 1 0 0.334546 -2.128037 -0.494265 8 1 0 -4.327528 -1.418182 -0.525711 9 1 0 -2.051161 -2.403142 -0.408247 10 6 0 0.304082 -1.101254 -0.091345 11 6 0 -0.084208 1.850868 0.129786 12 1 0 -2.651727 2.520964 -0.094068 13 1 0 -4.625898 1.046407 -0.367618 14 1 0 -0.045698 2.221992 1.177133 15 8 0 1.228227 1.319384 -0.064207 16 8 0 0.981569 0.129547 -2.362077 17 16 0 1.485512 -0.039897 -0.999319 18 1 0 -0.163040 2.719379 -0.561434 19 1 0 0.645851 -1.175277 0.960121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394139 0.000000 3 C 2.431306 1.406852 0.000000 4 C 2.808381 2.431023 1.405624 0.000000 5 C 2.419504 2.792461 2.428457 1.406326 0.000000 6 C 1.401398 2.420720 2.807477 2.432695 1.394117 7 H 4.029851 2.645938 2.167636 3.426431 4.580912 8 H 1.089083 2.157337 3.418483 3.897463 3.405570 9 H 2.154185 1.088558 2.163364 3.416268 3.880982 10 C 3.790218 2.506638 1.488629 2.512814 3.797624 11 C 4.307622 3.833505 2.558819 1.500975 2.482154 12 H 3.405190 3.882049 3.416262 2.165228 1.089649 13 H 2.161485 3.406326 3.896001 3.419024 2.157253 14 H 4.806680 4.405770 3.195158 2.168490 2.911364 15 O 5.144315 4.323054 2.920548 2.488293 3.747422 16 O 4.939269 4.031832 3.064980 3.272145 4.341132 17 S 5.035104 3.943027 2.715080 3.012758 4.350614 18 H 4.805253 4.526268 3.363579 2.167937 2.709200 19 H 4.342682 3.110522 2.146228 2.972100 4.251911 6 7 8 9 10 6 C 0.000000 7 H 4.823223 0.000000 8 H 2.161306 4.715911 0.000000 9 H 3.407000 2.403056 2.483101 0.000000 10 C 4.296047 1.103429 4.662717 2.709706 0.000000 11 C 3.778659 4.049256 5.396493 4.717519 2.985748 12 H 2.151990 5.539963 4.302499 4.970534 4.675176 13 H 1.088526 5.890597 2.487613 4.304684 5.384559 14 H 4.197807 4.675565 5.872360 5.284616 3.574261 15 O 4.913251 3.587245 6.210770 4.972921 2.591190 16 O 5.070001 3.000674 5.827025 4.407881 2.670221 17 S 5.201636 2.437238 5.992947 4.294455 1.829391 18 H 4.061884 4.873350 5.870575 5.461565 3.877682 19 H 4.804322 1.766324 5.196268 3.264040 1.108092 11 12 13 14 15 11 C 0.000000 12 H 2.662949 0.000000 13 H 4.639129 2.479213 0.000000 14 H 1.111824 2.914914 4.974584 0.000000 15 O 1.429193 4.061863 5.868335 1.994620 0.000000 16 O 3.210640 4.905465 6.021809 4.237878 2.599377 17 S 2.704420 4.949165 6.239265 3.492518 1.669812 18 H 1.112794 2.539954 4.770064 1.812120 2.035398 19 H 3.221800 5.064340 5.872828 3.473726 2.758939 16 17 18 19 16 O 0.000000 17 S 1.462798 0.000000 18 H 3.355544 3.243928 0.000000 19 H 3.585007 2.415269 4.258848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875533 -0.873927 0.145779 2 6 0 1.656357 -1.428661 -0.240877 3 6 0 0.522771 -0.612539 -0.408691 4 6 0 0.621730 0.770271 -0.176695 5 6 0 1.853625 1.317788 0.223821 6 6 0 2.975215 0.504387 0.378659 7 1 0 -0.805063 -2.308693 -0.650689 8 1 0 3.750343 -1.510300 0.271627 9 1 0 1.578341 -2.500901 -0.411680 10 6 0 -0.773833 -1.218492 -0.818146 11 6 0 -0.528168 1.719705 -0.347682 12 1 0 1.933409 2.386973 0.418273 13 1 0 3.925993 0.936283 0.685865 14 1 0 -0.430208 2.308343 -1.285798 15 8 0 -1.821878 1.127264 -0.481549 16 8 0 -1.855021 -0.526811 1.523368 17 16 0 -2.137730 -0.408431 0.093039 18 1 0 -0.604518 2.419056 0.514518 19 1 0 -0.948800 -1.070673 -1.902307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0326706 0.7739715 0.6514383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167626058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.015852 0.001973 -0.001133 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774285833759E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172046 0.000838694 0.000130172 2 6 0.000261232 0.000326519 0.000108385 3 6 0.000730473 -0.000928123 -0.000164246 4 6 -0.002276662 0.000051542 0.001209369 5 6 0.000072445 -0.000578942 -0.000047723 6 6 0.000173190 -0.000925660 -0.000225657 7 1 -0.000482579 -0.000172085 -0.000498754 8 1 0.000235123 0.000002303 -0.000002920 9 1 -0.000134140 0.000047312 -0.000012453 10 6 -0.001358774 -0.000676747 -0.000285645 11 6 0.000106089 0.002454979 -0.000388059 12 1 -0.000007758 -0.000054019 0.000088486 13 1 0.000185080 0.000041628 0.000025330 14 1 -0.000338817 -0.000187750 0.000094074 15 8 0.001223507 0.003504258 0.001270394 16 8 0.000819394 -0.000325324 0.001399381 17 16 0.000473164 -0.002938943 -0.002746401 18 1 0.000088509 -0.000650834 0.000135122 19 1 0.000058478 0.000171194 -0.000088855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504258 RMS 0.000979400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004013680 RMS 0.000606418 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -9.58D-05 DEPred=-1.09D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 2.4482D+00 1.8185D+00 Trust test= 8.78D-01 RLast= 6.06D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00032 0.00955 0.01463 0.01512 0.01661 Eigenvalues --- 0.02073 0.02091 0.02111 0.02118 0.02120 Eigenvalues --- 0.02139 0.04192 0.04894 0.05767 0.06988 Eigenvalues --- 0.07562 0.09083 0.09922 0.10628 0.12601 Eigenvalues --- 0.12623 0.15997 0.16001 0.16007 0.16065 Eigenvalues --- 0.18112 0.20222 0.22000 0.22196 0.22877 Eigenvalues --- 0.24211 0.24885 0.27109 0.32454 0.32646 Eigenvalues --- 0.32945 0.33168 0.34176 0.34864 0.34926 Eigenvalues --- 0.34995 0.35149 0.36952 0.40728 0.41927 Eigenvalues --- 0.44664 0.45731 0.46392 0.48605 0.57105 Eigenvalues --- 0.69782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.44428927D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34806 -2.91370 -5.39204 4.73109 2.22659 Iteration 1 RMS(Cart)= 0.05992002 RMS(Int)= 0.01902965 Iteration 2 RMS(Cart)= 0.01496790 RMS(Int)= 0.00539263 Iteration 3 RMS(Cart)= 0.00038756 RMS(Int)= 0.00538243 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00538243 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00538243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00055 0.00152 0.00012 0.00043 2.63497 R2 2.64826 -0.00103 -0.00321 0.00056 -0.00449 2.64377 R3 2.05807 -0.00019 0.00000 0.00005 0.00005 2.05812 R4 2.65857 -0.00065 -0.00434 0.00121 -0.00251 2.65606 R5 2.05708 -0.00006 -0.00059 0.00039 -0.00020 2.05687 R6 2.65624 0.00093 0.00282 0.00083 0.00556 2.66180 R7 2.81310 -0.00093 -0.00304 -0.00008 -0.00717 2.80593 R8 2.65757 -0.00048 -0.00419 -0.00086 -0.00386 2.65372 R9 2.83643 0.00201 -0.00006 0.00090 0.00483 2.84126 R10 2.63450 -0.00026 0.00229 -0.00017 0.00149 2.63599 R11 2.05914 -0.00005 -0.00026 -0.00015 -0.00041 2.05873 R12 2.05702 -0.00015 -0.00015 -0.00006 -0.00020 2.05682 R13 2.08518 0.00033 0.00037 0.00110 0.00147 2.08665 R14 3.45705 0.00075 0.00788 -0.00233 0.00099 3.45803 R15 2.09399 -0.00008 -0.00261 0.00069 -0.00192 2.09207 R16 2.10104 0.00001 -0.00147 -0.00030 -0.00177 2.09927 R17 2.70078 0.00177 0.00061 0.00311 0.00841 2.70919 R18 2.10288 -0.00060 -0.00096 -0.00143 -0.00239 2.10049 R19 3.15549 0.00401 0.01397 0.00195 0.01684 3.17233 R20 2.76429 -0.00162 -0.00278 -0.00101 -0.00379 2.76050 A1 2.09398 0.00016 0.00226 -0.00033 0.00111 2.09509 A2 2.09670 -0.00022 -0.00215 -0.00045 -0.00218 2.09451 A3 2.09250 0.00006 -0.00012 0.00078 0.00108 2.09357 A4 2.10237 0.00009 -0.00254 0.00019 -0.00067 2.10170 A5 2.09224 -0.00018 0.00028 -0.00084 -0.00140 2.09084 A6 2.08857 0.00009 0.00226 0.00065 0.00207 2.09063 A7 2.08780 -0.00010 0.00008 -0.00039 -0.00021 2.08759 A8 2.09266 -0.00070 0.00944 -0.00225 0.00005 2.09271 A9 2.10269 0.00079 -0.00975 0.00268 0.00015 2.10284 A10 2.08481 -0.00041 0.00293 -0.00012 -0.00073 2.08408 A11 2.15261 0.00008 -0.02686 0.00032 -0.01146 2.14115 A12 2.04570 0.00033 0.02412 -0.00027 0.01224 2.05794 A13 2.10506 0.00012 -0.00355 0.00068 -0.00002 2.10504 A14 2.09090 -0.00006 0.00212 -0.00054 0.00016 2.09106 A15 2.08721 -0.00007 0.00142 -0.00014 -0.00014 2.08707 A16 2.09227 0.00012 0.00076 0.00002 0.00054 2.09281 A17 2.09355 0.00006 0.00027 0.00067 0.00106 2.09460 A18 2.09735 -0.00018 -0.00104 -0.00067 -0.00159 2.09576 A19 1.96609 -0.00024 -0.00252 -0.00119 -0.00503 1.96106 A20 1.90936 0.00041 -0.00219 0.00200 0.00196 1.91132 A21 1.93087 -0.00029 0.00520 -0.00055 0.00501 1.93588 A22 1.91857 0.00006 -0.00442 -0.00197 -0.00834 1.91023 A23 1.85023 0.00029 -0.00057 0.00215 0.00186 1.85209 A24 1.88655 -0.00025 0.00451 -0.00048 0.00477 1.89133 A25 1.94283 -0.00027 -0.00234 0.00184 -0.00737 1.93546 A26 2.02856 -0.00016 -0.01725 -0.00124 0.00865 2.03720 A27 1.94103 -0.00006 0.01105 -0.00149 0.00419 1.94521 A28 1.79280 0.00003 0.02565 -0.00068 0.01829 1.81109 A29 1.90400 0.00023 0.00135 0.00043 0.00337 1.90736 A30 1.84521 0.00028 -0.01766 0.00126 -0.02710 1.81811 A31 2.11791 -0.00071 0.01039 -0.00541 0.03614 2.15405 A32 1.66576 0.00039 0.03314 -0.00205 0.04565 1.71141 A33 1.88294 -0.00023 -0.01114 0.00417 -0.00788 1.87507 A34 1.95448 -0.00024 -0.00734 0.00126 -0.00861 1.94587 D1 0.00745 0.00002 0.00208 -0.00301 -0.00128 0.00617 D2 -3.13093 0.00008 0.00250 -0.00168 0.00042 -3.13051 D3 -3.13883 -0.00004 0.00085 -0.00127 -0.00051 -3.13934 D4 0.00598 0.00002 0.00127 0.00005 0.00118 0.00716 D5 0.00079 -0.00006 -0.00103 0.00165 0.00067 0.00146 D6 3.13571 -0.00004 -0.00257 0.00342 0.00113 3.13684 D7 -3.13613 0.00000 0.00021 -0.00007 -0.00009 -3.13622 D8 -0.00121 0.00002 -0.00133 0.00169 0.00038 -0.00084 D9 -0.00634 0.00008 0.00024 -0.00009 0.00037 -0.00598 D10 -3.13857 0.00015 0.00654 -0.00492 0.00080 -3.13777 D11 3.13205 0.00002 -0.00019 -0.00141 -0.00134 3.13071 D12 -0.00018 0.00008 0.00612 -0.00624 -0.00091 -0.00109 D13 -0.00293 -0.00013 -0.00359 0.00448 0.00114 -0.00178 D14 3.12712 0.00016 0.01145 -0.00282 0.00692 3.13404 D15 3.12925 -0.00021 -0.00942 0.00931 0.00071 3.12996 D16 -0.02389 0.00009 0.00562 0.00201 0.00649 -0.01741 D17 0.31606 -0.00007 -0.05522 0.01589 -0.03968 0.27637 D18 2.45543 0.00014 -0.06372 0.01398 -0.05236 2.40307 D19 -1.75134 -0.00009 -0.05661 0.01432 -0.04213 -1.79347 D20 -2.81609 0.00000 -0.04914 0.01104 -0.03925 -2.85534 D21 -0.67672 0.00021 -0.05764 0.00913 -0.05192 -0.72864 D22 1.39970 -0.00002 -0.05053 0.00946 -0.04169 1.35801 D23 0.01119 0.00009 0.00464 -0.00586 -0.00176 0.00943 D24 -3.12718 0.00007 0.00623 -0.00696 -0.00124 -3.12841 D25 -3.11955 -0.00019 -0.00907 0.00099 -0.00712 -3.12667 D26 0.02527 -0.00021 -0.00748 -0.00010 -0.00659 0.01867 D27 -1.81478 -0.00040 0.17860 -0.02402 0.15364 -1.66114 D28 0.22920 -0.00067 0.19852 -0.02437 0.17814 0.40734 D29 2.34130 -0.00046 0.17082 -0.02481 0.15157 2.49287 D30 1.31550 -0.00011 0.19317 -0.03116 0.15926 1.47477 D31 -2.92370 -0.00038 0.21308 -0.03152 0.18376 -2.73994 D32 -0.81160 -0.00018 0.18538 -0.03196 0.15719 -0.65441 D33 -0.01015 0.00000 -0.00234 0.00280 0.00085 -0.00930 D34 3.13813 -0.00002 -0.00080 0.00102 0.00038 3.13851 D35 3.12822 0.00003 -0.00392 0.00389 0.00033 3.12855 D36 -0.00668 0.00000 -0.00239 0.00211 -0.00014 -0.00683 D37 1.03922 -0.00052 -0.05358 -0.00186 -0.05173 0.98750 D38 -0.97149 -0.00036 -0.05597 -0.00347 -0.05881 -1.03029 D39 -3.07648 -0.00050 -0.06074 -0.00332 -0.06228 -3.13876 D40 1.19599 -0.00034 -0.06313 -0.00494 -0.06936 1.12664 D41 -1.06444 -0.00026 -0.06125 -0.00208 -0.06189 -1.12633 D42 -3.07516 -0.00010 -0.06364 -0.00370 -0.06896 3.13907 D43 0.39896 -0.00010 -0.34945 0.03237 -0.31498 0.08399 D44 2.52440 -0.00050 -0.34382 0.03348 -0.30575 2.21865 D45 -1.76348 -0.00013 -0.33934 0.03415 -0.30501 -2.06849 D46 -0.95078 0.00070 0.26701 -0.01965 0.24344 -0.70735 D47 1.00024 0.00056 0.26946 -0.01565 0.25400 1.25424 Item Value Threshold Converged? Maximum Force 0.004014 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.343742 0.001800 NO RMS Displacement 0.070426 0.001200 NO Predicted change in Energy=-5.156438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453954 -0.769502 -0.418988 2 6 0 -2.174446 -1.317222 -0.334575 3 6 0 -1.055823 -0.486951 -0.147945 4 6 0 -1.232035 0.907339 -0.053283 5 6 0 -2.524897 1.447081 -0.149217 6 6 0 -3.630625 0.615159 -0.325363 7 1 0 0.328640 -2.121548 -0.435805 8 1 0 -4.316270 -1.419307 -0.561555 9 1 0 -2.040501 -2.394149 -0.418295 10 6 0 0.302014 -1.081978 -0.064512 11 6 0 -0.086162 1.858081 0.155693 12 1 0 -2.667379 2.525491 -0.089243 13 1 0 -4.629135 1.042569 -0.395757 14 1 0 0.039319 2.096487 1.233417 15 8 0 1.212008 1.401309 -0.246107 16 8 0 0.997775 -0.025630 -2.406362 17 16 0 1.476850 -0.061041 -1.026815 18 1 0 -0.231276 2.801173 -0.414415 19 1 0 0.652501 -1.121367 0.984880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394369 0.000000 3 C 2.429884 1.405525 0.000000 4 C 2.807572 2.432270 1.408566 0.000000 5 C 2.418504 2.792588 2.428716 1.404286 0.000000 6 C 1.399022 2.419636 2.806373 2.431591 1.394904 7 H 4.017005 2.631089 2.161367 3.428729 4.578201 8 H 1.089110 2.156236 3.416267 3.896682 3.405176 9 H 2.153446 1.088450 2.163351 3.418578 3.880991 10 C 3.785577 2.502225 1.484837 2.512134 3.794041 11 C 4.310043 3.831950 2.555702 1.503531 2.491851 12 H 3.403588 3.881960 3.416924 2.163313 1.089434 13 H 2.159905 3.405562 3.894792 3.416997 2.156903 14 H 4.811164 4.360363 3.127563 2.164720 2.984730 15 O 5.149127 4.343536 2.952663 2.500906 3.738441 16 O 4.931622 4.002936 3.087156 3.373346 4.435403 17 S 5.018387 3.922901 2.714451 3.037035 4.365615 18 H 4.809927 4.554499 3.400389 2.172220 2.676675 19 H 4.354036 3.125852 2.145727 2.957179 4.240161 6 7 8 9 10 6 C 0.000000 7 H 4.814306 0.000000 8 H 2.159849 4.699377 0.000000 9 H 3.404859 2.384837 2.479912 0.000000 10 C 4.291150 1.104207 4.657187 2.708198 0.000000 11 C 3.786752 4.044673 5.399031 4.714909 2.973738 12 H 2.152433 5.539965 4.301552 4.970323 4.672445 13 H 1.088420 5.881562 2.487208 4.302623 5.379559 14 H 4.253542 4.545528 5.878256 5.217243 3.443294 15 O 4.906670 3.636873 6.214277 5.001396 2.650996 16 O 5.115003 2.953593 5.795233 4.335138 2.661619 17 S 5.199575 2.431743 5.968384 4.264441 1.829913 18 H 4.042544 4.954508 5.875481 5.501335 3.935187 19 H 4.803897 1.767369 5.212381 3.292588 1.107076 11 12 13 14 15 11 C 0.000000 12 H 2.677333 0.000000 13 H 4.648415 2.478204 0.000000 14 H 1.110888 3.042974 5.055633 0.000000 15 O 1.433642 4.042034 5.854062 2.011831 0.000000 16 O 3.359674 5.030966 6.070066 4.320881 2.597836 17 S 2.743057 4.974317 6.236926 3.439487 1.678723 18 H 1.111532 2.473123 4.736476 1.812499 2.017676 19 H 3.179668 5.047269 5.872347 3.285171 2.862214 16 17 18 19 16 O 0.000000 17 S 1.460793 0.000000 18 H 3.670046 3.388952 0.000000 19 H 3.580555 2.418835 4.257395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853522 -0.908047 0.158473 2 6 0 1.631285 -1.431265 -0.261816 3 6 0 0.520615 -0.588881 -0.441535 4 6 0 0.645312 0.790955 -0.187448 5 6 0 1.879212 1.303855 0.244341 6 6 0 2.978948 0.462183 0.411455 7 1 0 -0.815278 -2.256299 -0.768057 8 1 0 3.710369 -1.566627 0.293555 9 1 0 1.535379 -2.499458 -0.447531 10 6 0 -0.776807 -1.158952 -0.884769 11 6 0 -0.494154 1.755505 -0.365956 12 1 0 1.979616 2.368079 0.454610 13 1 0 3.932033 0.869430 0.743774 14 1 0 -0.454109 2.235072 -1.367198 15 8 0 -1.817813 1.208505 -0.302334 16 8 0 -1.891043 -0.676502 1.483761 17 16 0 -2.137961 -0.396448 0.071487 18 1 0 -0.487068 2.542770 0.418688 19 1 0 -0.950322 -0.957931 -1.959525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005553 0.7746249 0.6467314 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 343.8897378726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.019481 0.000957 0.004237 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772418815999E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331116 -0.000437743 0.000057711 2 6 0.000197117 0.000067467 0.000012206 3 6 -0.000918745 0.001641923 0.000260777 4 6 0.001446511 -0.001018124 -0.000525640 5 6 0.000325488 0.000042761 0.000040843 6 6 -0.000187102 0.000437797 0.000111940 7 1 0.000018355 -0.000437142 -0.000279430 8 1 0.000048586 -0.000042035 -0.000066335 9 1 -0.000022629 -0.000078497 -0.000010755 10 6 0.000701896 0.000684729 0.000873477 11 6 0.000028955 -0.000744171 -0.001446763 12 1 -0.000082677 0.000143315 0.000035437 13 1 0.000020149 0.000104874 -0.000017593 14 1 0.000138661 -0.000254867 -0.000008713 15 8 -0.000974873 -0.002678178 0.001249525 16 8 0.000402105 -0.000649503 0.001040072 17 16 -0.000859873 0.003245990 -0.001535040 18 1 -0.000071060 -0.000153688 0.000111455 19 1 0.000120253 0.000125089 0.000096826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245990 RMS 0.000811692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473990 RMS 0.000474918 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= 1.87D-04 DEPred=-5.16D-04 R=-3.62D-01 Trust test=-3.62D-01 RLast= 7.83D-01 DXMaxT set to 9.09D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00032 0.00651 0.01435 0.01515 0.01659 Eigenvalues --- 0.02071 0.02089 0.02109 0.02118 0.02119 Eigenvalues --- 0.02140 0.04408 0.05482 0.05783 0.06979 Eigenvalues --- 0.07317 0.09053 0.09906 0.10626 0.12642 Eigenvalues --- 0.12773 0.15997 0.16001 0.16001 0.16057 Eigenvalues --- 0.18592 0.19808 0.21790 0.22000 0.22877 Eigenvalues --- 0.24285 0.24852 0.26281 0.32450 0.32639 Eigenvalues --- 0.32870 0.33278 0.34087 0.34551 0.34926 Eigenvalues --- 0.34952 0.35003 0.35198 0.40570 0.41903 Eigenvalues --- 0.44586 0.45735 0.46378 0.47888 0.56401 Eigenvalues --- 0.69456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.35461786D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46687 1.44503 -0.74532 -4.02101 3.85444 Iteration 1 RMS(Cart)= 0.06857531 RMS(Int)= 0.01114549 Iteration 2 RMS(Cart)= 0.01129313 RMS(Int)= 0.00101748 Iteration 3 RMS(Cart)= 0.00016742 RMS(Int)= 0.00100854 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00100854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00032 0.00036 -0.00020 -0.00003 2.63495 R2 2.64377 0.00048 0.00112 0.00039 0.00124 2.64501 R3 2.05812 0.00000 0.00007 -0.00021 -0.00014 2.05798 R4 2.65606 0.00014 0.00033 0.00120 0.00161 2.65766 R5 2.05687 0.00008 -0.00001 0.00034 0.00033 2.05720 R6 2.66180 -0.00184 -0.00265 -0.00065 -0.00350 2.65830 R7 2.80593 0.00063 0.00467 0.00008 0.00381 2.80974 R8 2.65372 -0.00004 0.00194 0.00037 0.00249 2.65621 R9 2.84126 -0.00160 -0.00208 0.00097 -0.00069 2.84057 R10 2.63599 0.00004 -0.00013 -0.00032 -0.00053 2.63546 R11 2.05873 0.00015 0.00011 0.00023 0.00034 2.05907 R12 2.05682 0.00002 0.00021 -0.00013 0.00008 2.05690 R13 2.08665 0.00051 -0.00017 0.00137 0.00121 2.08786 R14 3.45803 0.00002 -0.00546 -0.00086 -0.00696 3.45107 R15 2.09207 0.00013 0.00205 0.00025 0.00229 2.09437 R16 2.09927 -0.00005 0.00054 0.00009 0.00063 2.09990 R17 2.70919 -0.00158 -0.00734 0.00074 -0.00557 2.70362 R18 2.10049 -0.00018 0.00398 -0.00214 0.00184 2.10233 R19 3.17233 -0.00247 -0.00475 0.00319 -0.00088 3.17145 R20 2.76050 -0.00113 0.00559 -0.00250 0.00309 2.76359 A1 2.09509 -0.00027 -0.00070 -0.00057 -0.00144 2.09366 A2 2.09451 0.00007 0.00113 -0.00038 0.00083 2.09534 A3 2.09357 0.00020 -0.00042 0.00094 0.00061 2.09418 A4 2.10170 -0.00002 0.00101 0.00093 0.00214 2.10384 A5 2.09084 -0.00002 0.00033 -0.00113 -0.00090 2.08994 A6 2.09063 0.00004 -0.00134 0.00020 -0.00124 2.08939 A7 2.08759 0.00014 -0.00034 -0.00062 -0.00082 2.08676 A8 2.09271 0.00045 -0.00166 -0.00446 -0.00698 2.08573 A9 2.10284 -0.00059 0.00207 0.00510 0.00785 2.11069 A10 2.08408 0.00041 0.00032 -0.00035 -0.00053 2.08355 A11 2.14115 -0.00013 0.01005 0.00334 0.01546 2.15661 A12 2.05794 -0.00029 -0.01026 -0.00300 -0.01491 2.04303 A13 2.10504 -0.00002 0.00022 0.00104 0.00166 2.10670 A14 2.09106 0.00007 0.00048 -0.00062 -0.00034 2.09072 A15 2.08707 -0.00005 -0.00070 -0.00042 -0.00132 2.08576 A16 2.09281 -0.00025 -0.00053 -0.00041 -0.00101 2.09181 A17 2.09460 0.00023 -0.00042 0.00092 0.00054 2.09514 A18 2.09576 0.00002 0.00094 -0.00051 0.00047 2.09622 A19 1.96106 -0.00005 0.00231 -0.00341 -0.00147 1.95959 A20 1.91132 0.00010 0.00899 0.00375 0.01282 1.92414 A21 1.93588 0.00005 -0.00788 0.00004 -0.00760 1.92828 A22 1.91023 -0.00016 0.00170 -0.00043 0.00118 1.91141 A23 1.85209 0.00009 -0.00721 0.00388 -0.00336 1.84873 A24 1.89133 -0.00004 0.00166 -0.00396 -0.00223 1.88910 A25 1.93546 -0.00032 0.00711 -0.00094 0.00483 1.94029 A26 2.03720 0.00043 -0.00714 0.00153 -0.00084 2.03637 A27 1.94521 0.00005 -0.00466 -0.00199 -0.00747 1.93774 A28 1.81109 -0.00016 -0.00997 -0.00410 -0.01541 1.79568 A29 1.90736 0.00013 -0.00396 0.00249 -0.00120 1.90616 A30 1.81811 -0.00015 0.01873 0.00328 0.02029 1.83840 A31 2.15405 0.00056 -0.02983 -0.00220 -0.02556 2.12849 A32 1.71141 -0.00096 -0.02084 -0.00319 -0.02051 1.69090 A33 1.87507 0.00007 0.00371 0.00246 0.00595 1.88101 A34 1.94587 0.00087 -0.00732 0.00454 -0.00315 1.94272 D1 0.00617 -0.00002 0.00062 -0.00111 -0.00051 0.00566 D2 -3.13051 -0.00004 -0.00069 -0.00101 -0.00170 -3.13221 D3 -3.13934 -0.00003 0.00086 -0.00126 -0.00042 -3.13975 D4 0.00716 -0.00004 -0.00046 -0.00116 -0.00160 0.00556 D5 0.00146 0.00002 0.00047 0.00060 0.00106 0.00252 D6 3.13684 0.00002 0.00004 0.00113 0.00120 3.13804 D7 -3.13622 0.00003 0.00023 0.00075 0.00096 -3.13525 D8 -0.00084 0.00002 -0.00020 0.00128 0.00110 0.00027 D9 -0.00598 -0.00002 -0.00074 -0.00049 -0.00121 -0.00719 D10 -3.13777 -0.00009 -0.00782 -0.00279 -0.01055 3.13486 D11 3.13071 -0.00001 0.00058 -0.00058 -0.00002 3.13068 D12 -0.00109 -0.00007 -0.00651 -0.00289 -0.00936 -0.01045 D13 -0.00178 0.00007 -0.00023 0.00257 0.00237 0.00059 D14 3.13404 -0.00019 0.00640 0.00203 0.00830 -3.14085 D15 3.12996 0.00014 0.00688 0.00484 0.01176 -3.14147 D16 -0.01741 -0.00012 0.01352 0.00429 0.01768 0.00028 D17 0.27637 0.00004 0.04629 0.01807 0.06442 0.34079 D18 2.40307 -0.00012 0.05649 0.01787 0.07406 2.47713 D19 -1.79347 -0.00007 0.05931 0.01538 0.07470 -1.71876 D20 -2.85534 -0.00003 0.03915 0.01578 0.05500 -2.80034 D21 -0.72864 -0.00019 0.04935 0.01558 0.06464 -0.66400 D22 1.35801 -0.00014 0.05217 0.01309 0.06529 1.42329 D23 0.00943 -0.00007 0.00133 -0.00310 -0.00184 0.00759 D24 -3.12841 -0.00010 0.00171 -0.00357 -0.00195 -3.13037 D25 -3.12667 0.00018 -0.00510 -0.00261 -0.00748 -3.13415 D26 0.01867 0.00015 -0.00472 -0.00307 -0.00759 0.01108 D27 -1.66114 0.00036 -0.13776 -0.03810 -0.17614 -1.83727 D28 0.40734 0.00021 -0.15046 -0.04318 -0.19336 0.21398 D29 2.49287 0.00037 -0.13440 -0.03925 -0.17277 2.32010 D30 1.47477 0.00011 -0.13118 -0.03863 -0.17030 1.30447 D31 -2.73994 -0.00004 -0.14388 -0.04371 -0.18752 -2.92746 D32 -0.65441 0.00012 -0.12782 -0.03978 -0.16693 -0.82134 D33 -0.00930 0.00003 -0.00145 0.00152 0.00012 -0.00918 D34 3.13851 0.00003 -0.00101 0.00099 -0.00002 3.13849 D35 3.12855 0.00006 -0.00182 0.00199 0.00024 3.12879 D36 -0.00683 0.00006 -0.00139 0.00145 0.00010 -0.00673 D37 0.98750 0.00037 0.00351 -0.00412 0.00053 0.98802 D38 -1.03029 -0.00020 0.01892 -0.00851 0.01068 -1.01961 D39 -3.13876 0.00027 0.01364 -0.00620 0.00804 -3.13072 D40 1.12664 -0.00030 0.02905 -0.01058 0.01820 1.14483 D41 -1.12633 0.00027 0.00690 -0.00399 0.00347 -1.12286 D42 3.13907 -0.00030 0.02231 -0.00838 0.01362 -3.13050 D43 0.08399 0.00051 0.21496 0.05864 0.27441 0.35840 D44 2.21865 0.00025 0.21246 0.05529 0.26859 2.48723 D45 -2.06849 0.00028 0.21105 0.05771 0.26885 -1.79964 D46 -0.70735 -0.00060 -0.14010 -0.03526 -0.17615 -0.88349 D47 1.25424 -0.00071 -0.14774 -0.03262 -0.18025 1.07399 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.323559 0.001800 NO RMS Displacement 0.075175 0.001200 NO Predicted change in Energy=-1.867405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461823 -0.771940 -0.394397 2 6 0 -2.181499 -1.320994 -0.334980 3 6 0 -1.056483 -0.494208 -0.165703 4 6 0 -1.227529 0.898397 -0.064543 5 6 0 -2.522358 1.440935 -0.133772 6 6 0 -3.633694 0.613367 -0.292011 7 1 0 0.319666 -2.123408 -0.524565 8 1 0 -4.327601 -1.419743 -0.523953 9 1 0 -2.051083 -2.398123 -0.423783 10 6 0 0.297378 -1.104979 -0.096793 11 6 0 -0.090197 1.864416 0.116531 12 1 0 -2.661661 2.519525 -0.066720 13 1 0 -4.632236 1.043728 -0.341544 14 1 0 -0.050991 2.247306 1.158964 15 8 0 1.229026 1.348173 -0.083554 16 8 0 1.065023 0.093628 -2.350336 17 16 0 1.510693 -0.051865 -0.965088 18 1 0 -0.179869 2.722662 -0.585635 19 1 0 0.621838 -1.210886 0.957634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394353 0.000000 3 C 2.432098 1.406375 0.000000 4 C 2.809075 2.430821 1.406713 0.000000 5 C 2.418127 2.790147 2.427878 1.405604 0.000000 6 C 1.399678 2.419188 2.807970 2.433642 1.394624 7 H 4.017844 2.633560 2.162605 3.425893 4.575408 8 H 1.089038 2.156668 3.418359 3.898112 3.405088 9 H 2.153027 1.088624 2.163499 3.416774 3.878734 10 C 3.785641 2.499645 1.486852 2.517915 3.799205 11 C 4.310369 3.837217 2.564463 1.503164 2.481410 12 H 3.403142 3.879704 3.415989 2.164438 1.089613 13 H 2.160859 3.405593 3.896431 3.419047 2.156972 14 H 4.812749 4.416299 3.206502 2.168125 2.903283 15 O 5.157090 4.338127 2.936778 2.497463 3.752867 16 O 5.006720 4.074643 3.101445 3.335910 4.426928 17 S 5.056690 3.954744 2.724899 3.035101 4.380073 18 H 4.797921 4.518905 3.360513 2.167273 2.708184 19 H 4.323997 3.088960 2.142959 2.985645 4.255501 6 7 8 9 10 6 C 0.000000 7 H 4.813842 0.000000 8 H 2.160750 4.700238 0.000000 9 H 3.404570 2.388739 2.479879 0.000000 10 C 4.294665 1.104846 4.655317 2.700817 0.000000 11 C 3.780000 4.059770 5.399214 4.722949 3.002170 12 H 2.151521 5.536674 4.301424 4.968255 4.679085 13 H 1.088462 5.880950 2.488928 4.302959 5.383116 14 H 4.196528 4.698383 5.879528 5.299572 3.596679 15 O 4.922341 3.615702 6.223457 4.990952 2.624137 16 O 5.156042 2.967195 5.891211 4.430637 2.665406 17 S 5.230706 2.429793 6.012601 4.299323 1.826230 18 H 4.057616 4.872131 5.862338 5.454364 3.888132 19 H 4.795734 1.766612 5.170654 3.234556 1.108290 11 12 13 14 15 11 C 0.000000 12 H 2.659920 0.000000 13 H 4.638262 2.477230 0.000000 14 H 1.111220 2.896895 4.968695 0.000000 15 O 1.430696 4.063224 5.874831 1.997683 0.000000 16 O 3.248947 4.998805 6.115284 4.266029 2.595974 17 S 2.721191 4.982735 6.270941 3.498091 1.678257 18 H 1.112504 2.543586 4.764658 1.812788 2.031327 19 H 3.266791 5.074113 5.863142 3.528785 2.828698 16 17 18 19 16 O 0.000000 17 S 1.462430 0.000000 18 H 3.402315 3.271084 0.000000 19 H 3.583411 2.414591 4.300838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881740 -0.886843 0.151679 2 6 0 1.656183 -1.434049 -0.226206 3 6 0 0.527827 -0.611654 -0.394641 4 6 0 0.638351 0.772721 -0.170746 5 6 0 1.877077 1.311714 0.217544 6 6 0 2.993650 0.490691 0.372983 7 1 0 -0.798744 -2.305630 -0.612617 8 1 0 3.750807 -1.530835 0.278177 9 1 0 1.570949 -2.507067 -0.388898 10 6 0 -0.765599 -1.218429 -0.806468 11 6 0 -0.507732 1.733334 -0.323120 12 1 0 1.967698 2.381608 0.402938 13 1 0 3.948879 0.918867 0.671234 14 1 0 -0.408228 2.332394 -1.253730 15 8 0 -1.812861 1.161132 -0.450058 16 8 0 -1.929189 -0.551865 1.497039 17 16 0 -2.150790 -0.401846 0.059301 18 1 0 -0.571362 2.420395 0.549556 19 1 0 -0.919950 -1.099234 -1.897465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0358264 0.7671198 0.6423245 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 343.9172788845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.016039 0.001909 -0.001506 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775686718919E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122954 -0.000142305 0.000049215 2 6 -0.000138427 0.000075092 0.000013778 3 6 -0.000098880 0.000677602 0.000124178 4 6 -0.000178042 -0.000400538 0.000231040 5 6 -0.000144620 -0.000275975 -0.000063962 6 6 0.000144132 0.000167302 0.000009270 7 1 -0.000195615 -0.000166601 -0.000392315 8 1 0.000107743 0.000011409 -0.000025173 9 1 -0.000045258 -0.000003536 0.000015019 10 6 -0.000228155 -0.000376183 0.000560516 11 6 0.000530181 0.000464475 -0.001361714 12 1 -0.000008111 0.000056603 0.000061923 13 1 0.000082875 0.000039274 0.000000701 14 1 -0.000033740 -0.000191684 0.000177513 15 8 -0.000286874 -0.000818792 0.001086020 16 8 0.000497124 -0.000630357 0.001284193 17 16 -0.000234370 0.001631921 -0.001869614 18 1 -0.000089470 -0.000391236 0.000136776 19 1 0.000196554 0.000273528 -0.000037366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869614 RMS 0.000510503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430627 RMS 0.000227655 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -3.27D-04 DEPred=-1.87D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 1.5292D+00 2.1310D+00 Trust test= 1.75D+00 RLast= 7.10D-01 DXMaxT set to 1.53D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- -0.19840 0.00004 0.00938 0.01495 0.01607 Eigenvalues --- 0.01804 0.02075 0.02109 0.02110 0.02118 Eigenvalues --- 0.02128 0.02148 0.04551 0.05708 0.06614 Eigenvalues --- 0.07072 0.08686 0.09742 0.10244 0.10635 Eigenvalues --- 0.12670 0.12920 0.15998 0.16000 0.16010 Eigenvalues --- 0.16055 0.18707 0.21544 0.21999 0.22509 Eigenvalues --- 0.23466 0.24582 0.25182 0.27556 0.32458 Eigenvalues --- 0.32692 0.32942 0.33256 0.34181 0.34915 Eigenvalues --- 0.34926 0.35000 0.35126 0.39007 0.41639 Eigenvalues --- 0.43518 0.45269 0.45733 0.46410 0.56452 Eigenvalues --- 0.69555 Eigenvalue 2 is 3.65D-05 Eigenvector: D43 D45 D44 D47 D28 1 0.38900 0.38122 0.37924 -0.26820 -0.26594 D31 D46 D27 D29 D30 1 -0.26125 -0.25782 -0.23829 -0.23689 -0.23360 Use linear search instead of GDIIS. RFO step: Lambda=-1.98404207D-01 EMin=-1.98401283D-01 I= 1 Eig= -1.98D-01 Dot1= 4.57D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.57D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.80D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08446245 RMS(Int)= 0.01806785 Iteration 2 RMS(Cart)= 0.01991656 RMS(Int)= 0.00211635 Iteration 3 RMS(Cart)= 0.00016316 RMS(Int)= 0.00211460 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00211460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 -0.00024 0.00000 0.05141 0.05116 2.68611 R2 2.64501 0.00003 0.00000 0.05108 0.05137 2.69637 R3 2.05798 -0.00009 0.00000 0.00828 0.00828 2.06627 R4 2.65766 -0.00002 0.00000 0.01051 0.00998 2.66765 R5 2.05720 0.00000 0.00000 0.00837 0.00837 2.06557 R6 2.65830 -0.00064 0.00000 -0.12844 -0.12903 2.52927 R7 2.80974 0.00006 0.00000 0.07459 0.07130 2.88105 R8 2.65621 -0.00010 0.00000 0.00395 0.00418 2.66039 R9 2.84057 -0.00009 0.00000 -0.19555 -0.19290 2.64767 R10 2.63546 -0.00030 0.00000 0.02833 0.02883 2.66429 R11 2.05907 0.00006 0.00000 0.01154 0.01154 2.07061 R12 2.05690 -0.00006 0.00000 0.00848 0.00848 2.06538 R13 2.08786 0.00030 0.00000 0.02311 0.02311 2.11096 R14 3.45107 0.00043 0.00000 -0.01048 -0.01457 3.43650 R15 2.09437 0.00000 0.00000 0.01414 0.01414 2.10851 R16 2.09990 0.00010 0.00000 -0.01356 -0.01356 2.08634 R17 2.70362 -0.00036 0.00000 -0.10808 -0.10411 2.59952 R18 2.10233 -0.00038 0.00000 0.02008 0.02008 2.12241 R19 3.17145 -0.00042 0.00000 -0.36043 -0.35792 2.81353 R20 2.76359 -0.00143 0.00000 0.00717 0.00717 2.77076 A1 2.09366 -0.00004 0.00000 -0.02159 -0.02183 2.07182 A2 2.09534 -0.00004 0.00000 0.00886 0.00898 2.10432 A3 2.09418 0.00008 0.00000 0.01273 0.01286 2.10704 A4 2.10384 -0.00003 0.00000 0.00117 0.00008 2.10393 A5 2.08994 -0.00003 0.00000 0.00284 0.00337 2.09331 A6 2.08939 0.00006 0.00000 -0.00399 -0.00345 2.08594 A7 2.08676 0.00003 0.00000 0.00611 0.00775 2.09452 A8 2.08573 0.00001 0.00000 0.07710 0.08009 2.16582 A9 2.11069 -0.00004 0.00000 -0.08321 -0.08796 2.02274 A10 2.08355 0.00009 0.00000 0.04358 0.04209 2.12564 A11 2.15661 -0.00020 0.00000 -0.00773 -0.00783 2.14877 A12 2.04303 0.00011 0.00000 -0.03584 -0.03599 2.00704 A13 2.10670 -0.00001 0.00000 -0.00831 -0.00783 2.09887 A14 2.09072 0.00000 0.00000 0.01621 0.01597 2.10669 A15 2.08576 0.00001 0.00000 -0.00789 -0.00814 2.07762 A16 2.09181 -0.00005 0.00000 -0.02095 -0.02043 2.07138 A17 2.09514 0.00009 0.00000 0.01731 0.01704 2.11218 A18 2.09622 -0.00005 0.00000 0.00362 0.00335 2.09957 A19 1.95959 -0.00013 0.00000 0.01052 0.01272 1.97231 A20 1.92414 0.00014 0.00000 -0.01240 -0.01507 1.90908 A21 1.92828 0.00003 0.00000 0.01493 0.01370 1.94198 A22 1.91141 -0.00001 0.00000 -0.02438 -0.02192 1.88949 A23 1.84873 0.00022 0.00000 -0.02646 -0.02648 1.82225 A24 1.88910 -0.00026 0.00000 0.03860 0.03770 1.92680 A25 1.94029 -0.00039 0.00000 0.01258 0.01164 1.95193 A26 2.03637 0.00031 0.00000 -0.00550 -0.00167 2.03470 A27 1.93774 -0.00002 0.00000 0.02487 0.02393 1.96167 A28 1.79568 -0.00011 0.00000 -0.00541 -0.00370 1.79199 A29 1.90616 0.00020 0.00000 -0.01039 -0.01044 1.89572 A30 1.83840 0.00003 0.00000 -0.02045 -0.02453 1.81387 A31 2.12849 -0.00002 0.00000 0.09298 0.09143 2.21992 A32 1.69090 -0.00038 0.00000 -0.11351 -0.11550 1.57540 A33 1.88101 -0.00008 0.00000 0.00076 0.00684 1.88786 A34 1.94272 0.00048 0.00000 0.12348 0.12150 2.06422 D1 0.00566 -0.00001 0.00000 -0.00141 -0.00184 0.00382 D2 -3.13221 0.00000 0.00000 -0.00786 -0.00942 3.14156 D3 -3.13975 -0.00003 0.00000 -0.00171 -0.00146 -3.14121 D4 0.00556 -0.00001 0.00000 -0.00817 -0.00904 -0.00348 D5 0.00252 -0.00001 0.00000 0.00615 0.00677 0.00929 D6 3.13804 0.00000 0.00000 0.00182 0.00196 3.14000 D7 -3.13525 0.00000 0.00000 0.00646 0.00640 -3.12885 D8 0.00027 0.00002 0.00000 0.00214 0.00159 0.00185 D9 -0.00719 0.00002 0.00000 -0.01128 -0.01238 -0.01957 D10 3.13486 0.00002 0.00000 -0.02660 -0.03012 3.10474 D11 3.13068 0.00001 0.00000 -0.00481 -0.00482 3.12586 D12 -0.01045 0.00001 0.00000 -0.02013 -0.02256 -0.03301 D13 0.00059 -0.00001 0.00000 0.01878 0.02127 0.02185 D14 -3.14085 -0.00005 0.00000 -0.04741 -0.04537 3.09697 D15 -3.14147 0.00000 0.00000 0.03436 0.03764 -3.10383 D16 0.00028 -0.00004 0.00000 -0.03183 -0.02899 -0.02872 D17 0.34079 0.00006 0.00000 -0.01351 -0.01203 0.32876 D18 2.47713 0.00005 0.00000 -0.04645 -0.04212 2.43501 D19 -1.71876 -0.00016 0.00000 0.00310 0.00400 -1.71476 D20 -2.80034 0.00005 0.00000 -0.02907 -0.02912 -2.82946 D21 -0.66400 0.00004 0.00000 -0.06201 -0.05922 -0.72322 D22 1.42329 -0.00016 0.00000 -0.01246 -0.01310 1.41020 D23 0.00759 -0.00001 0.00000 -0.01403 -0.01596 -0.00837 D24 -3.13037 -0.00003 0.00000 -0.01662 -0.01743 3.13539 D25 -3.13415 0.00002 0.00000 0.04790 0.04561 -3.08853 D26 0.01108 0.00000 0.00000 0.04531 0.04414 0.05522 D27 -1.83727 0.00009 0.00000 0.09494 0.09510 -1.74217 D28 0.21398 -0.00014 0.00000 0.09363 0.09802 0.31200 D29 2.32010 0.00011 0.00000 0.08224 0.08312 2.40323 D30 1.30447 0.00005 0.00000 0.03017 0.03261 1.33709 D31 -2.92746 -0.00017 0.00000 0.02886 0.03553 -2.89193 D32 -0.82134 0.00008 0.00000 0.01747 0.02063 -0.80070 D33 -0.00918 0.00002 0.00000 0.00177 0.00168 -0.00750 D34 3.13849 0.00001 0.00000 0.00605 0.00641 -3.13829 D35 3.12879 0.00004 0.00000 0.00440 0.00318 3.13196 D36 -0.00673 0.00003 0.00000 0.00868 0.00790 0.00118 D37 0.98802 0.00008 0.00000 0.09479 0.09036 1.07838 D38 -1.01961 -0.00026 0.00000 0.00683 0.00359 -1.01602 D39 -3.13072 0.00000 0.00000 0.08300 0.08188 -3.04884 D40 1.14483 -0.00034 0.00000 -0.00496 -0.00489 1.13995 D41 -1.12286 0.00012 0.00000 0.05977 0.05876 -1.06410 D42 -3.13050 -0.00023 0.00000 -0.02819 -0.02800 3.12468 D43 0.35840 0.00048 0.00000 0.03303 0.03302 0.39142 D44 2.48723 0.00008 0.00000 0.04172 0.04402 2.53125 D45 -1.79964 0.00027 0.00000 0.02039 0.02226 -1.77737 D46 -0.88349 -0.00025 0.00000 -0.09634 -0.09675 -0.98025 D47 1.07399 -0.00038 0.00000 -0.11317 -0.11894 0.95505 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.398755 0.001800 NO RMS Displacement 0.093344 0.001200 NO Predicted change in Energy=-3.600577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500921 -0.756866 -0.402117 2 6 0 -2.196497 -1.318410 -0.342144 3 6 0 -1.065467 -0.489703 -0.178450 4 6 0 -1.214202 0.838172 -0.100833 5 6 0 -2.482713 1.446622 -0.151981 6 6 0 -3.642950 0.659117 -0.298440 7 1 0 0.482615 -2.051764 -0.436899 8 1 0 -4.377261 -1.398439 -0.528546 9 1 0 -2.064434 -2.400700 -0.419451 10 6 0 0.363283 -1.007823 -0.057689 11 6 0 -0.144257 1.717045 0.113274 12 1 0 -2.584308 2.535313 -0.081002 13 1 0 -4.627842 1.131016 -0.341327 14 1 0 -0.079817 2.036294 1.168188 15 8 0 1.116284 1.222962 -0.130052 16 8 0 1.026246 0.089682 -2.397646 17 16 0 1.479099 0.072898 -1.003209 18 1 0 -0.205768 2.632048 -0.535119 19 1 0 0.685510 -1.061470 1.009196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421426 0.000000 3 C 2.460252 1.411659 0.000000 4 C 2.804282 2.382012 1.338432 0.000000 5 C 2.440220 2.786303 2.399717 1.407816 0.000000 6 C 1.426860 2.450459 2.824465 2.443343 1.409881 7 H 4.188857 2.779285 2.214359 3.368065 4.594894 8 H 1.093422 2.190178 3.452006 3.897474 3.438820 9 H 2.183114 1.093054 2.169775 3.363733 3.879224 10 C 3.887631 2.594195 1.524584 2.428584 3.759372 11 C 4.201554 3.692301 2.409039 1.401086 2.368937 12 H 3.432453 3.881981 3.386310 2.181254 1.095722 13 H 2.199487 3.451250 3.917113 3.434608 2.176474 14 H 4.687382 4.244464 3.027474 2.081523 2.804366 15 O 5.031135 4.180679 2.774094 2.362220 3.606006 16 O 5.019365 4.073559 3.104155 3.294723 4.381448 17 S 5.084331 3.985317 2.733416 2.941734 4.278745 18 H 4.728685 4.427907 3.257549 2.103220 2.595478 19 H 4.428407 3.193447 2.191652 2.906838 4.204342 6 7 8 9 10 6 C 0.000000 7 H 4.938454 0.000000 8 H 2.196747 4.904449 0.000000 9 H 3.445118 2.570898 2.523014 0.000000 10 C 4.345866 1.117073 4.779857 2.822195 0.000000 11 C 3.678256 3.859998 5.294950 4.574571 2.777001 12 H 2.165205 5.529372 4.346191 4.974840 4.608974 13 H 1.092950 6.021294 2.548722 4.364651 5.437500 14 H 4.091886 4.427736 5.757110 5.113336 3.311459 15 O 4.795475 3.349555 6.099965 4.830284 2.355557 16 O 5.150953 2.953956 5.908124 4.434812 2.668227 17 S 5.203435 2.414099 6.056987 4.360743 1.818519 18 H 3.970226 4.735146 5.800536 5.366243 3.714891 19 H 4.837964 1.764381 5.301872 3.375908 1.115774 11 12 13 14 15 11 C 0.000000 12 H 2.580921 0.000000 13 H 4.544515 2.493160 0.000000 14 H 1.104046 2.842881 4.876750 0.000000 15 O 1.375605 3.926710 5.748745 1.943604 0.000000 16 O 3.212959 4.938021 6.105861 4.210445 2.536614 17 S 2.566134 4.839962 6.233172 3.316641 1.488854 18 H 1.123132 2.423434 4.673905 1.808879 1.974189 19 H 3.035018 4.981675 5.904457 3.194862 2.588838 16 17 18 19 16 O 0.000000 17 S 1.466224 0.000000 18 H 3.383857 3.099538 0.000000 19 H 3.612177 2.442611 4.101385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900607 -0.885241 0.167572 2 6 0 1.653240 -1.442359 -0.225043 3 6 0 0.521093 -0.616852 -0.396982 4 6 0 0.611094 0.698833 -0.168349 5 6 0 1.822019 1.303049 0.219633 6 6 0 2.983560 0.521973 0.388472 7 1 0 -0.965131 -2.223528 -0.733310 8 1 0 3.777849 -1.524260 0.300514 9 1 0 1.566969 -2.517920 -0.399663 10 6 0 -0.841446 -1.120545 -0.859733 11 6 0 -0.455422 1.585206 -0.368171 12 1 0 1.876913 2.382988 0.396624 13 1 0 3.923264 0.989912 0.692660 14 1 0 -0.367905 2.123216 -1.328276 15 8 0 -1.711224 1.029310 -0.447107 16 8 0 -1.923921 -0.564448 1.514807 17 16 0 -2.147944 -0.287824 0.092448 18 1 0 -0.545340 2.339833 0.458799 19 1 0 -0.986817 -0.948334 -1.952510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1678590 0.7728664 0.6644976 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 347.8683735759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002704 -0.000287 0.003789 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.341429943742E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-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 6 0.025497707 0.009437483 0.002504544 2 6 -0.022497657 0.002817068 -0.001554706 3 6 0.023139994 -0.077956974 -0.001412140 4 6 -0.072645285 0.021560824 -0.003338482 5 6 -0.037127017 -0.008448951 -0.005171549 6 6 0.017843093 -0.009587119 -0.000293549 7 1 -0.005328046 0.005051447 0.002798197 8 1 0.004616181 0.003351506 0.000782720 9 1 -0.001390120 0.003673609 0.000045058 10 6 -0.025651488 -0.036511175 -0.004281939 11 6 0.026672716 0.082781173 0.019095268 12 1 0.000439173 -0.003991802 -0.000343805 13 1 0.004064974 -0.003393421 0.000318140 14 1 -0.000238820 0.006482282 0.010285584 15 8 0.035537789 0.070133918 0.036843097 16 8 -0.000013475 -0.000775804 0.001952580 17 16 0.031115041 -0.072344163 -0.052850653 18 1 -0.001347751 0.004377688 0.001200633 19 1 -0.002687009 0.003342411 -0.006578998 ------------------------------------------------------------------- Cartesian Forces: Max 0.082781173 RMS 0.027267482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105446683 RMS 0.019788482 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 24 23 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99388. Iteration 1 RMS(Cart)= 0.08706050 RMS(Int)= 0.01399465 Iteration 2 RMS(Cart)= 0.01358241 RMS(Int)= 0.00012895 Iteration 3 RMS(Cart)= 0.00012274 RMS(Int)= 0.00001281 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68611 -0.03054 -0.05085 0.00000 -0.05084 2.63526 R2 2.69637 -0.01770 -0.05105 0.00000 -0.05105 2.64532 R3 2.06627 -0.00576 -0.00823 0.00000 -0.00823 2.05803 R4 2.66765 -0.00678 -0.00992 0.00000 -0.00992 2.65773 R5 2.06557 -0.00381 -0.00832 0.00000 -0.00832 2.05725 R6 2.52927 0.08266 0.12824 0.00000 0.12825 2.65752 R7 2.88105 -0.01506 -0.07087 0.00000 -0.07085 2.81020 R8 2.66039 0.01100 -0.00415 0.00000 -0.00416 2.65623 R9 2.64767 0.10249 0.19172 0.00000 0.19171 2.83937 R10 2.66429 -0.01995 -0.02866 0.00000 -0.02866 2.63563 R11 2.07061 -0.00403 -0.01147 0.00000 -0.01147 2.05914 R12 2.06538 -0.00514 -0.00843 0.00000 -0.00843 2.05695 R13 2.11096 -0.00624 -0.02297 0.00000 -0.02297 2.08800 R14 3.43650 0.02640 0.01448 0.00000 0.01450 3.45101 R15 2.10851 -0.00723 -0.01406 0.00000 -0.01406 2.09445 R16 2.08634 0.01169 0.01347 0.00000 0.01347 2.09982 R17 2.59952 0.05680 0.10347 0.00000 0.10345 2.70296 R18 2.12241 0.00295 -0.01996 0.00000 -0.01996 2.10245 R19 2.81353 0.10545 0.35573 0.00000 0.35572 3.16924 R20 2.77076 -0.00186 -0.00712 0.00000 -0.00712 2.76364 A1 2.07182 0.01523 0.02170 0.00000 0.02170 2.09352 A2 2.10432 -0.00763 -0.00892 0.00000 -0.00892 2.09540 A3 2.10704 -0.00760 -0.01278 0.00000 -0.01278 2.09426 A4 2.10393 0.00052 -0.00008 0.00000 -0.00008 2.10385 A5 2.09331 -0.00124 -0.00335 0.00000 -0.00335 2.08996 A6 2.08594 0.00072 0.00343 0.00000 0.00343 2.08937 A7 2.09452 -0.00693 -0.00770 0.00000 -0.00771 2.08680 A8 2.16582 -0.01427 -0.07960 0.00000 -0.07962 2.08620 A9 2.02274 0.02124 0.08742 0.00000 0.08745 2.11018 A10 2.12564 -0.01972 -0.04183 0.00000 -0.04182 2.08382 A11 2.14877 -0.00005 0.00778 0.00000 0.00779 2.15656 A12 2.00704 0.01990 0.03577 0.00000 0.03577 2.04281 A13 2.09887 -0.00198 0.00778 0.00000 0.00778 2.10665 A14 2.10669 0.00093 -0.01587 0.00000 -0.01587 2.09082 A15 2.07762 0.00105 0.00809 0.00000 0.00809 2.08571 A16 2.07138 0.01292 0.02030 0.00000 0.02030 2.09168 A17 2.11218 -0.00779 -0.01694 0.00000 -0.01693 2.09525 A18 2.09957 -0.00513 -0.00333 0.00000 -0.00333 2.09625 A19 1.97231 -0.00369 -0.01264 0.00000 -0.01266 1.95966 A20 1.90908 0.00176 0.01497 0.00000 0.01499 1.92407 A21 1.94198 -0.00135 -0.01361 0.00000 -0.01361 1.92837 A22 1.88949 0.00361 0.02178 0.00000 0.02177 1.91126 A23 1.82225 0.00158 0.02632 0.00000 0.02632 1.84857 A24 1.92680 -0.00188 -0.03747 0.00000 -0.03747 1.88933 A25 1.95193 0.00941 -0.01157 0.00000 -0.01157 1.94036 A26 2.03470 -0.02724 0.00166 0.00000 0.00163 2.03633 A27 1.96167 0.00338 -0.02378 0.00000 -0.02378 1.93789 A28 1.79199 0.00393 0.00367 0.00000 0.00366 1.79565 A29 1.89572 -0.00448 0.01038 0.00000 0.01038 1.90610 A30 1.81387 0.01578 0.02438 0.00000 0.02441 1.83827 A31 2.21992 -0.01171 -0.09087 0.00000 -0.09086 2.12906 A32 1.57540 0.02524 0.11479 0.00000 0.11480 1.69021 A33 1.88786 -0.01044 -0.00680 0.00000 -0.00684 1.88102 A34 2.06422 -0.00507 -0.12076 0.00000 -0.12075 1.94347 D1 0.00382 0.00086 0.00183 0.00000 0.00183 0.00565 D2 3.14156 0.00224 0.00936 0.00000 0.00937 -3.13226 D3 -3.14121 -0.00021 0.00145 0.00000 0.00145 -3.13977 D4 -0.00348 0.00117 0.00898 0.00000 0.00899 0.00551 D5 0.00929 -0.00086 -0.00673 0.00000 -0.00674 0.00256 D6 3.14000 -0.00055 -0.00195 0.00000 -0.00195 3.13805 D7 -3.12885 0.00021 -0.00636 0.00000 -0.00636 -3.13521 D8 0.00185 0.00051 -0.00158 0.00000 -0.00158 0.00028 D9 -0.01957 0.00130 0.01231 0.00000 0.01231 -0.00726 D10 3.10474 0.00463 0.02993 0.00000 0.02996 3.13470 D11 3.12586 -0.00007 0.00479 0.00000 0.00479 3.13065 D12 -0.03301 0.00325 0.02242 0.00000 0.02243 -0.01058 D13 0.02185 -0.00318 -0.02114 0.00000 -0.02115 0.00070 D14 3.09697 0.00008 0.04509 0.00000 0.04508 -3.14114 D15 -3.10383 -0.00592 -0.03741 0.00000 -0.03743 -3.14126 D16 -0.02872 -0.00267 0.02882 0.00000 0.02880 0.00008 D17 0.32876 -0.00330 0.01195 0.00000 0.01194 0.34071 D18 2.43501 0.00008 0.04186 0.00000 0.04183 2.47684 D19 -1.71476 -0.00198 -0.00397 0.00000 -0.00398 -1.71874 D20 -2.82946 -0.00034 0.02894 0.00000 0.02894 -2.80052 D21 -0.72322 0.00304 0.05885 0.00000 0.05884 -0.66438 D22 1.41020 0.00098 0.01302 0.00000 0.01302 1.42322 D23 -0.00837 0.00278 0.01586 0.00000 0.01587 0.00751 D24 3.13539 0.00169 0.01732 0.00000 0.01733 -3.13047 D25 -3.08853 0.00034 -0.04533 0.00000 -0.04532 -3.13385 D26 0.05522 -0.00074 -0.04387 0.00000 -0.04387 0.01136 D27 -1.74217 -0.00309 -0.09452 0.00000 -0.09452 -1.83669 D28 0.31200 -0.01006 -0.09742 0.00000 -0.09745 0.21455 D29 2.40323 -0.00672 -0.08261 0.00000 -0.08262 2.32061 D30 1.33709 -0.00138 -0.03241 0.00000 -0.03243 1.30466 D31 -2.89193 -0.00835 -0.03532 0.00000 -0.03535 -2.92728 D32 -0.80070 -0.00501 -0.02051 0.00000 -0.02052 -0.82123 D33 -0.00750 -0.00053 -0.00167 0.00000 -0.00167 -0.00917 D34 -3.13829 -0.00081 -0.00637 0.00000 -0.00637 3.13853 D35 3.13196 0.00054 -0.00316 0.00000 -0.00315 3.12881 D36 0.00118 0.00026 -0.00785 0.00000 -0.00785 -0.00667 D37 1.07838 0.00060 -0.08980 0.00000 -0.08978 0.98860 D38 -1.01602 -0.00156 -0.00357 0.00000 -0.00355 -1.01957 D39 -3.04884 -0.00053 -0.08138 0.00000 -0.08137 -3.13021 D40 1.13995 -0.00270 0.00486 0.00000 0.00486 1.14480 D41 -1.06410 0.00235 -0.05840 0.00000 -0.05840 -1.12250 D42 3.12468 0.00019 0.02783 0.00000 0.02783 -3.13067 D43 0.39142 -0.00740 -0.03282 0.00000 -0.03282 0.35860 D44 2.53125 -0.00861 -0.04375 0.00000 -0.04377 2.48749 D45 -1.77737 -0.00651 -0.02213 0.00000 -0.02214 -1.79951 D46 -0.98025 0.00472 0.09616 0.00000 0.09617 -0.88408 D47 0.95505 0.00617 0.11821 0.00000 0.11825 1.07330 Item Value Threshold Converged? Maximum Force 0.105447 0.000450 NO RMS Force 0.019788 0.000300 NO Maximum Displacement 0.396877 0.001800 NO RMS Displacement 0.092783 0.001200 NO Predicted change in Energy=-3.623734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.462312 -0.771310 -0.394030 2 6 0 -2.181976 -1.320736 -0.334400 3 6 0 -1.056709 -0.494158 -0.165498 4 6 0 -1.227269 0.898138 -0.065039 5 6 0 -2.521810 1.441383 -0.134368 6 6 0 -3.633658 0.614270 -0.292196 7 1 0 0.320046 -2.123529 -0.523155 8 1 0 -4.328317 -1.418911 -0.523302 9 1 0 -2.051823 -2.397966 -0.422707 10 6 0 0.297474 -1.104741 -0.096059 11 6 0 -0.090103 1.863398 0.115870 12 1 0 -2.660612 2.520100 -0.067719 13 1 0 -4.632014 1.045116 -0.341854 14 1 0 -0.050632 2.246312 1.158238 15 8 0 1.228606 1.346827 -0.084266 16 8 0 1.064686 0.092173 -2.350638 17 16 0 1.510482 -0.052100 -0.965279 18 1 0 -0.179383 2.721747 -0.586325 19 1 0 0.621928 -1.210020 0.958481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.432277 1.406409 0.000000 4 C 2.809041 2.430519 1.406297 0.000000 5 C 2.418260 2.790126 2.427718 1.405617 0.000000 6 C 1.399844 2.419382 2.808084 2.433699 1.394716 7 H 4.018881 2.634430 2.162920 3.425569 4.575577 8 H 1.089065 2.156873 3.418569 3.898105 3.405293 9 H 2.153209 1.088651 2.163537 3.416448 3.878741 10 C 3.786285 2.500226 1.487092 2.517405 3.799024 11 C 4.309696 3.836325 2.563507 1.502532 2.480709 12 H 3.403320 3.879721 3.415819 2.164541 1.089650 13 H 2.161095 3.405877 3.896573 3.419140 2.157090 14 H 4.811979 4.415250 3.205408 2.167592 2.902665 15 O 5.156275 4.337111 2.935726 2.496600 3.751942 16 O 5.006759 4.074598 3.101441 3.335656 4.426644 17 S 5.056903 3.954958 2.724983 3.034578 4.379531 18 H 4.797505 4.518353 3.359887 2.166876 2.707501 19 H 4.324670 3.089608 2.143270 2.985205 4.255273 6 7 8 9 10 6 C 0.000000 7 H 4.814630 0.000000 8 H 2.160969 4.701464 0.000000 9 H 3.404820 2.389805 2.480140 0.000000 10 C 4.295028 1.104920 4.656091 2.701541 0.000000 11 C 3.779368 4.058591 5.398570 4.722037 3.000830 12 H 2.151604 5.536699 4.301698 4.968301 4.678734 13 H 1.088490 5.881844 2.489294 4.303340 5.383508 14 H 4.195879 4.696807 5.878778 5.298440 3.594996 15 O 4.921533 3.614066 6.222656 4.989912 2.622466 16 O 5.155988 2.967072 5.891266 4.430614 2.665398 17 S 5.230609 2.429697 6.012911 4.299708 1.826194 18 H 4.057091 4.871356 5.861969 5.453830 3.887128 19 H 4.796065 1.766601 5.171483 3.235404 1.108336 11 12 13 14 15 11 C 0.000000 12 H 2.659413 0.000000 13 H 4.637678 2.477329 0.000000 14 H 1.111176 2.896537 4.968120 0.000000 15 O 1.430347 4.062371 5.874032 1.997333 0.000000 16 O 3.248760 4.998439 6.115203 4.265731 2.595663 17 S 2.720274 4.981952 6.270790 3.497012 1.677090 18 H 1.112569 2.542855 4.764114 1.812764 2.030985 19 H 3.265406 5.073652 5.863482 3.526821 2.827162 16 17 18 19 16 O 0.000000 17 S 1.462453 0.000000 18 H 3.402230 3.270088 0.000000 19 H 3.583575 2.414779 4.299687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881835 -0.886896 0.151751 2 6 0 1.656126 -1.434115 -0.226235 3 6 0 0.527766 -0.611668 -0.394672 4 6 0 0.638210 0.772282 -0.170715 5 6 0 1.876790 1.311633 0.217591 6 6 0 2.993616 0.490810 0.373092 7 1 0 -0.799810 -2.305165 -0.613366 8 1 0 3.750931 -1.530890 0.278273 9 1 0 1.570853 -2.507144 -0.389019 10 6 0 -0.766121 -1.217833 -0.806814 11 6 0 -0.507355 1.732476 -0.323391 12 1 0 1.967226 2.381585 0.402957 13 1 0 3.948769 0.919193 0.671390 14 1 0 -0.407913 2.331187 -1.254180 15 8 0 -1.812169 1.160370 -0.450073 16 8 0 -1.929118 -0.551942 1.497176 17 16 0 -2.150837 -0.401122 0.059517 18 1 0 -0.571139 2.419942 0.549038 19 1 0 -0.920440 -1.098317 -1.897828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0365976 0.7671497 0.6424569 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 343.9396736509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000004 0.000034 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002695 0.000283 -0.003755 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775700485010E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285810 -0.000076914 0.000065354 2 6 -0.000277560 0.000099120 0.000003022 3 6 0.000057790 0.000270492 0.000114270 4 6 -0.000509196 -0.000274641 0.000241459 5 6 -0.000360297 -0.000339416 -0.000094694 6 6 0.000255619 0.000101099 0.000007648 7 1 -0.000225103 -0.000130329 -0.000370808 8 1 0.000135837 0.000032573 -0.000019856 9 1 -0.000052882 0.000019832 0.000015776 10 6 -0.000402432 -0.000525052 0.000523590 11 6 0.000610472 0.000847318 -0.001307463 12 1 -0.000003852 0.000031496 0.000059378 13 1 0.000108553 0.000018468 0.000002665 14 1 -0.000033722 -0.000151512 0.000231912 15 8 -0.000020453 -0.000512113 0.001223335 16 8 0.000490449 -0.000625060 0.001286822 17 16 -0.000141965 0.001283677 -0.002047438 18 1 -0.000096008 -0.000366634 0.000143065 19 1 0.000178942 0.000297595 -0.000078038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047438 RMS 0.000513382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430152 RMS 0.000219024 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 24 23 25 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00580 0.01448 0.01522 0.01659 Eigenvalues --- 0.02072 0.02090 0.02109 0.02118 0.02119 Eigenvalues --- 0.02140 0.04374 0.05614 0.05727 0.07064 Eigenvalues --- 0.07224 0.09042 0.10004 0.10627 0.12509 Eigenvalues --- 0.12669 0.15967 0.15994 0.16001 0.16032 Eigenvalues --- 0.17649 0.19641 0.21470 0.21999 0.22911 Eigenvalues --- 0.24551 0.24727 0.25422 0.31570 0.32482 Eigenvalues --- 0.32845 0.33160 0.33987 0.34851 0.34926 Eigenvalues --- 0.34992 0.35119 0.36210 0.41102 0.42963 Eigenvalues --- 0.43966 0.45579 0.46373 0.48977 0.56528 Eigenvalues --- 0.69899 RFO step: Lambda=-3.49914878D-04 EMin= 3.19937516D-05 Quartic linear search produced a step of -0.01137. Iteration 1 RMS(Cart)= 0.08759911 RMS(Int)= 0.02479086 Iteration 2 RMS(Cart)= 0.02856260 RMS(Int)= 0.00276662 Iteration 3 RMS(Cart)= 0.00084065 RMS(Int)= 0.00267071 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00267071 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00267071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00044 0.00000 0.00035 0.00104 2.63630 R2 2.64532 -0.00009 0.00000 -0.00134 -0.00028 2.64504 R3 2.05803 -0.00013 0.00000 -0.00032 -0.00032 2.05772 R4 2.65773 -0.00007 0.00000 0.00107 0.00071 2.65844 R5 2.05725 -0.00003 0.00000 0.00046 0.00046 2.05771 R6 2.65752 -0.00025 0.00001 -0.00092 -0.00213 2.65539 R7 2.81020 -0.00009 -0.00001 0.00322 0.00539 2.81559 R8 2.65623 -0.00004 0.00000 0.00144 0.00075 2.65699 R9 2.83937 0.00039 0.00001 0.00426 0.00197 2.84135 R10 2.63563 -0.00042 0.00000 0.00019 0.00055 2.63618 R11 2.05914 0.00004 0.00000 0.00024 0.00024 2.05938 R12 2.05695 -0.00009 0.00000 -0.00010 -0.00010 2.05685 R13 2.08800 0.00026 0.00000 0.00401 0.00401 2.09201 R14 3.45101 0.00053 0.00000 -0.01231 -0.01010 3.44091 R15 2.09445 -0.00005 0.00000 0.00339 0.00339 2.09784 R16 2.09982 0.00016 0.00000 0.00007 0.00007 2.09989 R17 2.70296 -0.00004 0.00001 -0.00579 -0.00799 2.69497 R18 2.10245 -0.00037 0.00000 0.00210 0.00210 2.10455 R19 3.16924 0.00004 0.00003 0.01539 0.01514 3.18438 R20 2.76364 -0.00143 0.00000 0.00351 0.00351 2.76714 A1 2.09352 0.00004 0.00000 -0.00145 -0.00099 2.09254 A2 2.09540 -0.00008 0.00000 -0.00055 -0.00078 2.09461 A3 2.09426 0.00004 0.00000 0.00200 0.00177 2.09603 A4 2.10385 -0.00003 0.00000 0.00332 0.00233 2.10618 A5 2.08996 -0.00004 0.00000 -0.00301 -0.00251 2.08745 A6 2.08937 0.00006 0.00000 -0.00031 0.00018 2.08956 A7 2.08680 0.00001 0.00000 -0.00217 -0.00217 2.08463 A8 2.08620 -0.00007 -0.00001 -0.01273 -0.00860 2.07760 A9 2.11018 0.00007 0.00001 0.01490 0.01064 2.12083 A10 2.08382 -0.00003 0.00000 -0.00107 0.00095 2.08477 A11 2.15656 -0.00020 0.00000 0.01842 0.00949 2.16605 A12 2.04281 0.00023 0.00000 -0.01735 -0.01066 2.03215 A13 2.10665 -0.00002 0.00000 0.00259 0.00095 2.10760 A14 2.09082 0.00000 0.00000 -0.00009 0.00073 2.09155 A15 2.08571 0.00001 0.00000 -0.00250 -0.00168 2.08403 A16 2.09168 0.00003 0.00000 -0.00122 -0.00108 2.09060 A17 2.09525 0.00005 0.00000 0.00192 0.00185 2.09710 A18 2.09625 -0.00007 0.00000 -0.00070 -0.00077 2.09548 A19 1.95966 -0.00016 0.00000 -0.00606 -0.00528 1.95438 A20 1.92407 0.00014 0.00000 0.02974 0.02755 1.95162 A21 1.92837 0.00003 0.00000 -0.01392 -0.01370 1.91467 A22 1.91126 0.00002 0.00000 -0.00448 -0.00322 1.90804 A23 1.84857 0.00023 0.00000 -0.00640 -0.00673 1.84184 A24 1.88933 -0.00027 0.00000 -0.00033 -0.00029 1.88905 A25 1.94036 -0.00034 0.00000 0.00597 0.01001 1.95038 A26 2.03633 0.00019 0.00000 -0.00466 -0.01865 2.01769 A27 1.93789 -0.00001 0.00000 -0.01062 -0.00830 1.92959 A28 1.79565 -0.00009 0.00000 -0.01624 -0.01221 1.78344 A29 1.90610 0.00018 0.00000 -0.00028 -0.00107 1.90503 A30 1.83827 0.00009 0.00000 0.02662 0.03147 1.86975 A31 2.12906 -0.00009 -0.00001 -0.03991 -0.05253 2.07653 A32 1.69021 -0.00025 0.00001 -0.00887 -0.01572 1.67448 A33 1.88102 -0.00013 0.00000 0.00477 0.00423 1.88525 A34 1.94347 0.00045 -0.00001 -0.01487 -0.01349 1.92998 D1 0.00565 -0.00001 0.00000 -0.00167 -0.00157 0.00409 D2 -3.13226 0.00000 0.00000 -0.00213 -0.00204 -3.13430 D3 -3.13977 -0.00003 0.00000 -0.00147 -0.00142 -3.14119 D4 0.00551 -0.00001 0.00000 -0.00192 -0.00190 0.00361 D5 0.00256 -0.00001 0.00000 0.00257 0.00259 0.00515 D6 3.13805 0.00000 0.00000 0.00321 0.00315 3.14119 D7 -3.13521 0.00001 0.00000 0.00238 0.00245 -3.13276 D8 0.00028 0.00002 0.00000 0.00302 0.00301 0.00329 D9 -0.00726 0.00002 0.00000 -0.00215 -0.00229 -0.00955 D10 3.13470 0.00003 0.00000 -0.01984 -0.01963 3.11506 D11 3.13065 0.00001 0.00000 -0.00171 -0.00182 3.12883 D12 -0.01058 0.00002 0.00000 -0.01939 -0.01916 -0.02974 D13 0.00070 -0.00002 0.00000 0.00503 0.00508 0.00578 D14 -3.14114 -0.00004 0.00000 0.02744 0.02818 -3.11296 D15 -3.14126 -0.00003 0.00000 0.02296 0.02286 -3.11840 D16 0.00008 -0.00005 0.00000 0.04537 0.04596 0.04604 D17 0.34071 0.00004 0.00000 0.10907 0.10951 0.45021 D18 2.47684 0.00006 0.00000 0.12048 0.12167 2.59851 D19 -1.71874 -0.00017 0.00000 0.13022 0.13006 -1.58868 D20 -2.80052 0.00005 0.00000 0.09115 0.09180 -2.70872 D21 -0.66438 0.00007 0.00000 0.10255 0.10396 -0.56042 D22 1.42322 -0.00016 0.00000 0.11230 0.11235 1.53557 D23 0.00751 0.00000 0.00000 -0.00418 -0.00411 0.00340 D24 -3.13047 -0.00003 0.00000 -0.00455 -0.00444 -3.13491 D25 -3.13385 0.00002 0.00000 -0.02515 -0.02547 3.12386 D26 0.01136 -0.00001 0.00000 -0.02551 -0.02581 -0.01445 D27 -1.83669 0.00007 -0.00001 -0.25457 -0.25369 -2.09038 D28 0.21455 -0.00017 -0.00001 -0.27466 -0.27504 -0.06048 D29 2.32061 0.00009 -0.00001 -0.25098 -0.25344 2.06717 D30 1.30466 0.00005 0.00000 -0.23265 -0.23122 1.07344 D31 -2.92728 -0.00020 0.00000 -0.25274 -0.25257 3.10333 D32 -0.82123 0.00006 0.00000 -0.22905 -0.23097 -1.05219 D33 -0.00917 0.00002 0.00000 0.00037 0.00026 -0.00891 D34 3.13853 0.00001 0.00000 -0.00028 -0.00030 3.13822 D35 3.12881 0.00004 0.00000 0.00074 0.00060 3.12941 D36 -0.00667 0.00003 0.00000 0.00009 0.00003 -0.00664 D37 0.98860 0.00009 -0.00001 -0.04976 -0.05118 0.93743 D38 -1.01957 -0.00026 0.00000 -0.03130 -0.03130 -1.05087 D39 -3.13021 0.00000 -0.00001 -0.04036 -0.04120 3.11178 D40 1.14480 -0.00035 0.00000 -0.02190 -0.02132 1.12348 D41 -1.12250 0.00013 0.00000 -0.05050 -0.05101 -1.17351 D42 -3.13067 -0.00022 0.00000 -0.03204 -0.03113 3.12138 D43 0.35860 0.00044 0.00000 0.32869 0.32572 0.68431 D44 2.48749 0.00005 0.00000 0.32156 0.31895 2.80644 D45 -1.79951 0.00025 0.00000 0.32468 0.32450 -1.47502 D46 -0.88408 -0.00023 0.00001 -0.17054 -0.16663 -1.05071 D47 1.07330 -0.00035 0.00001 -0.17371 -0.17287 0.90043 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.423908 0.001800 NO RMS Displacement 0.110810 0.001200 NO Predicted change in Energy=-2.567582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475159 -0.773499 -0.357265 2 6 0 -2.192635 -1.322142 -0.338948 3 6 0 -1.061638 -0.498363 -0.193074 4 6 0 -1.230129 0.891789 -0.076487 5 6 0 -2.526585 1.435394 -0.100546 6 6 0 -3.643630 0.610585 -0.234503 7 1 0 0.311580 -2.101324 -0.667260 8 1 0 -4.343094 -1.421258 -0.470374 9 1 0 -2.066681 -2.398837 -0.441674 10 6 0 0.288753 -1.126035 -0.143970 11 6 0 -0.095944 1.871015 0.047933 12 1 0 -2.664234 2.513200 -0.016905 13 1 0 -4.642295 1.043210 -0.248629 14 1 0 -0.151463 2.446998 0.996592 15 8 0 1.208001 1.297953 0.119631 16 8 0 1.219378 0.230427 -2.242305 17 16 0 1.567642 -0.035974 -0.845185 18 1 0 -0.095736 2.580324 -0.810647 19 1 0 0.560470 -1.347471 0.909369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.434696 1.406786 0.000000 4 C 2.809303 2.428331 1.405170 0.000000 5 C 2.417625 2.787896 2.427766 1.406016 0.000000 6 C 1.399693 2.419034 2.810367 2.434960 1.395007 7 H 4.024750 2.643105 2.163346 3.418275 4.569980 8 H 1.088896 2.156750 3.420027 3.898189 3.405428 9 H 2.152362 1.088894 2.164190 3.414879 3.876753 10 C 3.786398 2.496750 1.489946 2.526494 3.806433 11 C 4.310074 3.839537 2.569941 1.503576 2.473828 12 H 3.402329 3.877624 3.415971 2.165452 1.089775 13 H 2.162045 3.406447 3.898799 3.419859 2.156842 14 H 4.821980 4.489595 3.304371 2.175706 2.805041 15 O 5.142989 4.317351 2.911322 2.479499 3.743594 16 O 5.157512 4.204173 3.151749 3.335904 4.480103 17 S 5.119751 4.006268 2.748120 3.046172 4.413853 18 H 4.782697 4.455191 3.285221 2.162635 2.779233 19 H 4.268502 3.022999 2.137194 3.031904 4.277169 6 7 8 9 10 6 C 0.000000 7 H 4.815123 0.000000 8 H 2.161775 4.708210 0.000000 9 H 3.403867 2.407390 2.477608 0.000000 10 C 4.299730 1.107042 4.652709 2.693830 0.000000 11 C 3.775517 4.056730 5.398702 4.728124 3.027727 12 H 2.150933 5.529219 4.301647 4.966449 4.688316 13 H 1.088437 5.882536 2.492448 4.303341 5.388117 14 H 4.133188 4.865187 5.889411 5.405441 3.776405 15 O 4.912862 3.602479 6.209418 4.970399 2.605805 16 O 5.274906 2.956676 6.067034 4.577498 2.666283 17 S 5.286617 2.423844 6.082458 4.353647 1.820849 18 H 4.098703 4.701521 5.845383 5.367757 3.785418 19 H 4.776702 1.765219 5.094514 3.135699 1.110129 11 12 13 14 15 11 C 0.000000 12 H 2.648153 0.000000 13 H 4.630606 2.475337 0.000000 14 H 1.111212 2.710272 4.867111 0.000000 15 O 1.426119 4.060748 5.867408 1.984315 0.000000 16 O 3.109147 5.024530 6.244564 4.157264 2.592004 17 S 2.683614 5.009302 6.331179 3.537317 1.685103 18 H 1.113678 2.689185 4.832161 1.813007 2.051737 19 H 3.395822 5.114830 5.841667 3.861664 2.835710 16 17 18 19 16 O 0.000000 17 S 1.464309 0.000000 18 H 3.049785 3.100490 0.000000 19 H 3.585662 2.410991 4.337815 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921128 -0.865764 0.146041 2 6 0 1.688548 -1.440457 -0.164908 3 6 0 0.541564 -0.640278 -0.317183 4 6 0 0.641351 0.750353 -0.141996 5 6 0 1.887207 1.319423 0.175626 6 6 0 3.022112 0.520132 0.314080 7 1 0 -0.786016 -2.347754 -0.363272 8 1 0 3.802100 -1.495328 0.261073 9 1 0 1.614033 -2.519818 -0.287859 10 6 0 -0.749125 -1.288533 -0.683008 11 6 0 -0.521031 1.698568 -0.244449 12 1 0 1.970572 2.396499 0.319038 13 1 0 3.981582 0.972961 0.557099 14 1 0 -0.369064 2.450931 -1.047971 15 8 0 -1.765934 1.109737 -0.615005 16 8 0 -2.040763 -0.400232 1.473762 17 16 0 -2.175566 -0.398249 0.015672 18 1 0 -0.682515 2.225285 0.723420 19 1 0 -0.858574 -1.307503 -1.787565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0927265 0.7543348 0.6322790 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 343.7992925481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.019562 0.005003 -0.000091 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778487819543E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879247 -0.000101534 -0.000055488 2 6 -0.000712573 -0.000022196 0.000030257 3 6 0.001183311 -0.000099706 0.000066174 4 6 -0.001873862 0.000910610 0.000307104 5 6 -0.000979971 -0.000793268 -0.000133035 6 6 0.000556916 0.000195419 -0.000017741 7 1 -0.000491621 0.000526185 -0.000419226 8 1 0.000079929 0.000113892 0.000032393 9 1 0.000020798 0.000136662 0.000099616 10 6 -0.001611619 -0.002421141 0.000271473 11 6 0.000267895 0.001421852 -0.000634620 12 1 0.000135507 -0.000045698 0.000045773 13 1 0.000079425 -0.000111387 -0.000006043 14 1 -0.000396214 -0.000025611 0.000262246 15 8 0.001238571 0.000377435 0.000021616 16 8 0.000422801 -0.000332014 0.001355609 17 16 0.000656459 0.000274982 -0.001379586 18 1 0.000068972 -0.000668782 0.000409097 19 1 0.000476029 0.000664299 -0.000255621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421141 RMS 0.000709679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537989 RMS 0.000406385 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -2.79D-04 DEPred=-2.57D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 2.5717D+00 2.7543D+00 Trust test= 1.09D+00 RLast= 9.18D-01 DXMaxT set to 2.57D+00 ITU= 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00029 0.00624 0.01440 0.01464 0.01662 Eigenvalues --- 0.02077 0.02090 0.02109 0.02118 0.02119 Eigenvalues --- 0.02139 0.04369 0.05096 0.05806 0.06963 Eigenvalues --- 0.07253 0.09141 0.10173 0.10817 0.12070 Eigenvalues --- 0.12542 0.15979 0.15993 0.16002 0.16026 Eigenvalues --- 0.17014 0.19360 0.21167 0.22000 0.22925 Eigenvalues --- 0.24474 0.24771 0.25521 0.32023 0.32461 Eigenvalues --- 0.32857 0.33059 0.33979 0.34845 0.34925 Eigenvalues --- 0.34994 0.35123 0.36265 0.41069 0.42891 Eigenvalues --- 0.44436 0.45558 0.46390 0.49639 0.56452 Eigenvalues --- 0.66867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-3.24030923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10757 -0.10757 Iteration 1 RMS(Cart)= 0.05326118 RMS(Int)= 0.00211076 Iteration 2 RMS(Cart)= 0.00242541 RMS(Int)= 0.00079303 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00079302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 -0.00097 0.00011 -0.00088 -0.00056 2.63574 R2 2.64504 -0.00026 -0.00003 -0.00053 -0.00022 2.64482 R3 2.05772 -0.00013 -0.00003 -0.00019 -0.00023 2.05749 R4 2.65844 -0.00014 0.00008 0.00061 0.00056 2.65900 R5 2.05771 -0.00014 0.00005 -0.00009 -0.00004 2.05767 R6 2.65539 0.00076 -0.00023 0.00180 0.00114 2.65652 R7 2.81559 -0.00054 0.00058 0.00059 0.00174 2.81733 R8 2.65699 -0.00001 0.00008 -0.00032 -0.00045 2.65654 R9 2.84135 0.00124 0.00021 0.00256 0.00212 2.84346 R10 2.63618 -0.00072 0.00006 -0.00069 -0.00051 2.63567 R11 2.05938 -0.00006 0.00003 -0.00007 -0.00005 2.05933 R12 2.05685 -0.00012 -0.00001 -0.00018 -0.00019 2.05665 R13 2.09201 -0.00028 0.00043 0.00031 0.00074 2.09275 R14 3.44091 0.00103 -0.00109 0.00100 0.00046 3.44137 R15 2.09784 -0.00026 0.00036 0.00036 0.00072 2.09857 R16 2.09989 0.00023 0.00001 0.00007 0.00008 2.09996 R17 2.69497 0.00154 -0.00086 0.00109 -0.00036 2.69461 R18 2.10455 -0.00074 0.00023 -0.00212 -0.00190 2.10265 R19 3.18438 0.00078 0.00163 0.00524 0.00693 3.19131 R20 2.76714 -0.00145 0.00038 -0.00116 -0.00078 2.76636 A1 2.09254 0.00024 -0.00011 0.00035 0.00038 2.09292 A2 2.09461 -0.00007 -0.00008 -0.00040 -0.00055 2.09406 A3 2.09603 -0.00017 0.00019 0.00005 0.00017 2.09620 A4 2.10618 0.00000 0.00025 0.00090 0.00081 2.10699 A5 2.08745 0.00004 -0.00027 -0.00071 -0.00082 2.08663 A6 2.08956 -0.00004 0.00002 -0.00019 0.00000 2.08956 A7 2.08463 -0.00011 -0.00023 -0.00180 -0.00198 2.08265 A8 2.07760 -0.00083 -0.00092 -0.00719 -0.00672 2.07089 A9 2.12083 0.00094 0.00114 0.00896 0.00862 2.12944 A10 2.08477 -0.00028 0.00010 0.00051 0.00121 2.08598 A11 2.16605 -0.00073 0.00102 -0.00214 -0.00390 2.16215 A12 2.03215 0.00101 -0.00115 0.00142 0.00235 2.03451 A13 2.10760 0.00000 0.00010 0.00029 -0.00012 2.10748 A14 2.09155 -0.00014 0.00008 -0.00075 -0.00042 2.09113 A15 2.08403 0.00013 -0.00018 0.00047 0.00054 2.08457 A16 2.09060 0.00015 -0.00012 -0.00024 -0.00031 2.09029 A17 2.09710 -0.00015 0.00020 0.00025 0.00043 2.09752 A18 2.09548 0.00000 -0.00008 -0.00001 -0.00012 2.09536 A19 1.95438 -0.00028 -0.00057 -0.00562 -0.00588 1.94849 A20 1.95162 0.00000 0.00296 0.01233 0.01432 1.96594 A21 1.91467 0.00025 -0.00147 -0.00147 -0.00272 1.91195 A22 1.90804 0.00024 -0.00035 -0.00094 -0.00077 1.90727 A23 1.84184 0.00044 -0.00072 0.00360 0.00274 1.84458 A24 1.88905 -0.00065 -0.00003 -0.00864 -0.00860 1.88045 A25 1.95038 -0.00039 0.00108 0.00176 0.00397 1.95434 A26 2.01769 0.00010 -0.00201 -0.00713 -0.01320 2.00448 A27 1.92959 -0.00007 -0.00089 -0.00381 -0.00397 1.92561 A28 1.78344 0.00023 -0.00131 -0.00049 -0.00051 1.78293 A29 1.90503 0.00022 -0.00012 0.00245 0.00208 1.90711 A30 1.86975 -0.00006 0.00339 0.00816 0.01280 1.88255 A31 2.07653 -0.00016 -0.00565 -0.01569 -0.02478 2.05175 A32 1.67448 0.00012 -0.00169 0.00236 -0.00132 1.67317 A33 1.88525 -0.00011 0.00046 -0.00105 -0.00090 1.88435 A34 1.92998 -0.00018 -0.00145 -0.00457 -0.00558 1.92440 D1 0.00409 -0.00003 -0.00017 -0.00167 -0.00181 0.00227 D2 -3.13430 0.00000 -0.00022 -0.00201 -0.00225 -3.13655 D3 -3.14119 -0.00002 -0.00015 -0.00046 -0.00058 3.14141 D4 0.00361 0.00001 -0.00020 -0.00080 -0.00102 0.00259 D5 0.00515 -0.00002 0.00028 0.00110 0.00141 0.00656 D6 3.14119 0.00001 0.00034 0.00173 0.00206 -3.13994 D7 -3.13276 -0.00003 0.00026 -0.00012 0.00018 -3.13258 D8 0.00329 0.00000 0.00032 0.00052 0.00083 0.00411 D9 -0.00955 0.00008 -0.00025 0.00028 -0.00005 -0.00960 D10 3.11506 0.00014 -0.00211 -0.00204 -0.00420 3.11086 D11 3.12883 0.00005 -0.00020 0.00062 0.00039 3.12922 D12 -0.02974 0.00011 -0.00206 -0.00171 -0.00377 -0.03350 D13 0.00578 -0.00008 0.00055 0.00167 0.00230 0.00808 D14 -3.11296 -0.00003 0.00303 0.01315 0.01637 -3.09658 D15 -3.11840 -0.00012 0.00246 0.00422 0.00676 -3.11165 D16 0.04604 -0.00008 0.00494 0.01570 0.02083 0.06687 D17 0.45021 0.00014 0.01178 0.04721 0.05921 0.50942 D18 2.59851 0.00024 0.01309 0.05097 0.06447 2.66298 D19 -1.58868 -0.00040 0.01399 0.04709 0.06107 -1.52761 D20 -2.70872 0.00019 0.00987 0.04472 0.05483 -2.65389 D21 -0.56042 0.00029 0.01118 0.04848 0.06009 -0.50033 D22 1.53557 -0.00035 0.01209 0.04460 0.05669 1.59226 D23 0.00340 0.00003 -0.00044 -0.00227 -0.00274 0.00066 D24 -3.13491 0.00001 -0.00048 -0.00202 -0.00247 -3.13738 D25 3.12386 -0.00003 -0.00274 -0.01293 -0.01588 3.10798 D26 -0.01445 -0.00005 -0.00278 -0.01268 -0.01561 -0.03007 D27 -2.09038 -0.00017 -0.02729 -0.08776 -0.11467 -2.20505 D28 -0.06048 -0.00008 -0.02958 -0.09197 -0.12142 -0.18190 D29 2.06717 -0.00014 -0.02726 -0.08942 -0.11726 1.94991 D30 1.07344 -0.00012 -0.02487 -0.07658 -0.10097 0.97247 D31 3.10333 -0.00002 -0.02717 -0.08080 -0.10772 2.99562 D32 -1.05219 -0.00009 -0.02484 -0.07825 -0.10356 -1.15576 D33 -0.00891 0.00002 0.00003 0.00088 0.00087 -0.00804 D34 3.13822 0.00000 -0.00003 0.00025 0.00022 3.13845 D35 3.12941 0.00004 0.00006 0.00063 0.00061 3.13002 D36 -0.00664 0.00001 0.00000 0.00000 -0.00004 -0.00668 D37 0.93743 -0.00028 -0.00551 -0.03984 -0.04573 0.89169 D38 -1.05087 -0.00011 -0.00337 -0.03557 -0.03893 -1.08980 D39 3.11178 -0.00047 -0.00443 -0.03910 -0.04376 3.06802 D40 1.12348 -0.00030 -0.00229 -0.03483 -0.03696 1.08652 D41 -1.17351 -0.00016 -0.00549 -0.03997 -0.04550 -1.21901 D42 3.12138 0.00000 -0.00335 -0.03569 -0.03870 3.08268 D43 0.68431 0.00000 0.03504 0.09363 0.12783 0.81214 D44 2.80644 -0.00026 0.03431 0.09155 0.12521 2.93165 D45 -1.47502 0.00006 0.03490 0.09716 0.13222 -1.34280 D46 -1.05071 0.00024 -0.01792 -0.03069 -0.04716 -1.09788 D47 0.90043 0.00014 -0.01860 -0.03199 -0.05018 0.85024 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.174086 0.001800 NO RMS Displacement 0.053237 0.001200 NO Predicted change in Energy=-6.253393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.480712 -0.774341 -0.339188 2 6 0 -2.197414 -1.320724 -0.338568 3 6 0 -1.065191 -0.496307 -0.203328 4 6 0 -1.236270 0.893510 -0.079480 5 6 0 -2.533704 1.434679 -0.082942 6 6 0 -3.650608 0.608578 -0.206932 7 1 0 0.302859 -2.077788 -0.745720 8 1 0 -4.348391 -1.423507 -0.444789 9 1 0 -2.071816 -2.396920 -0.446583 10 6 0 0.282538 -1.132786 -0.168686 11 6 0 -0.098480 1.873683 0.014346 12 1 0 -2.671729 2.511752 0.008807 13 1 0 -4.650065 1.039342 -0.205318 14 1 0 -0.187886 2.530465 0.906268 15 8 0 1.186141 1.284276 0.203085 16 8 0 1.311501 0.280160 -2.180837 17 16 0 1.595512 -0.027788 -0.778162 18 1 0 -0.053882 2.503071 -0.902129 19 1 0 0.534198 -1.413360 0.875911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394772 0.000000 3 C 2.435262 1.407083 0.000000 4 C 2.808326 2.427706 1.405772 0.000000 5 C 2.417076 2.787594 2.428935 1.405778 0.000000 6 C 1.399579 2.418948 2.811613 2.434433 1.394737 7 H 4.022394 2.643914 2.160285 3.411950 4.563199 8 H 1.088777 2.156050 3.420148 3.897091 3.404887 9 H 2.151578 1.088871 2.164440 3.414650 3.876432 10 C 3.784126 2.492858 1.490866 2.533892 3.811882 11 C 4.310048 3.838529 2.568806 1.504695 2.476390 12 H 3.402052 3.877308 3.416779 2.164959 1.089750 13 H 2.162117 3.406342 3.899941 3.419225 2.156444 14 H 4.828624 4.518792 3.340990 2.179548 2.771668 15 O 5.129471 4.304399 2.898989 2.469942 3.733855 16 O 5.241083 4.274256 3.187806 3.359023 4.529865 17 S 5.149572 4.031279 2.762116 3.058747 4.435376 18 H 4.775091 4.419699 3.241502 2.159972 2.821709 19 H 4.243149 2.990860 2.136303 3.060879 4.294502 6 7 8 9 10 6 C 0.000000 7 H 4.810068 0.000000 8 H 2.161677 4.706673 0.000000 9 H 3.403386 2.414624 2.475951 0.000000 10 C 4.301564 1.107434 4.648253 2.686679 0.000000 11 C 3.777178 4.043871 5.398520 4.727003 3.036038 12 H 2.151004 5.520993 4.301536 4.966119 4.694875 13 H 1.088335 5.877073 2.492785 4.302729 5.389810 14 H 4.113795 4.919948 5.896529 5.445964 3.846588 15 O 4.900900 3.603316 6.195391 4.958584 2.607086 16 O 5.350392 2.938849 6.160416 4.649863 2.665320 17 S 5.315360 2.423738 6.114668 4.378587 1.821094 18 H 4.124178 4.597390 5.836950 5.318786 3.724322 19 H 4.772147 1.767674 5.058066 3.083454 1.110513 11 12 13 14 15 11 C 0.000000 12 H 2.651184 0.000000 13 H 4.632634 2.475409 0.000000 14 H 1.111252 2.641073 4.834264 0.000000 15 O 1.425929 4.053098 5.855602 1.983786 0.000000 16 O 3.057154 5.063661 6.326080 4.103932 2.589797 17 S 2.667071 5.027716 6.361929 3.544358 1.688769 18 H 1.112675 2.771823 4.873699 1.813563 2.060247 19 H 3.456476 5.141629 5.836213 4.009500 2.855690 16 17 18 19 16 O 0.000000 17 S 1.463895 0.000000 18 H 2.905288 3.023428 0.000000 19 H 3.579933 2.404612 4.341164 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937843 -0.859933 0.142465 2 6 0 1.702191 -1.442673 -0.138546 3 6 0 0.549010 -0.649144 -0.281267 4 6 0 0.648669 0.744494 -0.126225 5 6 0 1.898253 1.322095 0.158609 6 6 0 3.037872 0.528469 0.287909 7 1 0 -0.778310 -2.352882 -0.232985 8 1 0 3.822399 -1.485476 0.250605 9 1 0 1.630219 -2.523852 -0.245837 10 6 0 -0.740307 -1.316270 -0.620802 11 6 0 -0.525133 1.682931 -0.201257 12 1 0 1.980311 2.401533 0.283650 13 1 0 4.000174 0.987845 0.505670 14 1 0 -0.359288 2.498242 -0.937901 15 8 0 -1.734539 1.093219 -0.673327 16 8 0 -2.111900 -0.344344 1.447536 17 16 0 -2.188203 -0.393660 -0.013538 18 1 0 -0.729461 2.127091 0.798252 19 1 0 -0.833681 -1.404749 -1.723840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1209693 0.7474132 0.6261854 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 343.6536295383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007020 0.003004 0.000538 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779039637435E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591565 -0.000034586 -0.000012646 2 6 -0.000498006 -0.000051681 0.000145007 3 6 0.001105217 0.000333638 0.000059316 4 6 -0.001347227 0.000450782 -0.000158417 5 6 -0.000554312 -0.000666887 -0.000073435 6 6 0.000326050 0.000075651 -0.000003414 7 1 -0.000276280 0.000574316 -0.000367802 8 1 -0.000016097 0.000101530 0.000008582 9 1 0.000043492 0.000097322 0.000091779 10 6 -0.001304848 -0.001925927 0.000215896 11 6 -0.000332939 0.000848613 0.000433903 12 1 0.000119443 -0.000037919 0.000033877 13 1 0.000010112 -0.000124083 -0.000022917 14 1 -0.000317722 -0.000097847 0.000031603 15 8 0.001140396 0.000818714 -0.000780572 16 8 0.000176880 0.000157862 0.000445048 17 16 0.000694268 -0.000748963 -0.000061030 18 1 0.000247756 -0.000182024 0.000195928 19 1 0.000192254 0.000411487 -0.000180707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925927 RMS 0.000535068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289382 RMS 0.000309905 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -5.52D-05 DEPred=-6.25D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 4.3251D+00 1.2111D+00 Trust test= 8.82D-01 RLast= 4.04D-01 DXMaxT set to 2.57D+00 ITU= 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00075 0.00507 0.01448 0.01470 0.01660 Eigenvalues --- 0.02057 0.02087 0.02109 0.02118 0.02119 Eigenvalues --- 0.02139 0.04009 0.05225 0.05626 0.06435 Eigenvalues --- 0.07254 0.08869 0.10225 0.10340 0.11677 Eigenvalues --- 0.12486 0.15916 0.15988 0.16000 0.16029 Eigenvalues --- 0.16766 0.19245 0.20809 0.21979 0.22160 Eigenvalues --- 0.22931 0.24635 0.25521 0.30801 0.32453 Eigenvalues --- 0.32854 0.33073 0.33912 0.34835 0.34924 Eigenvalues --- 0.34989 0.35098 0.35882 0.40977 0.42843 Eigenvalues --- 0.43056 0.45561 0.46392 0.47747 0.56425 Eigenvalues --- 0.66299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-3.31439666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04084 -1.06686 1.02602 Iteration 1 RMS(Cart)= 0.08425816 RMS(Int)= 0.02361006 Iteration 2 RMS(Cart)= 0.02848913 RMS(Int)= 0.00249893 Iteration 3 RMS(Cart)= 0.00078982 RMS(Int)= 0.00240053 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00240053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00064 -0.00109 0.00005 -0.00167 2.63407 R2 2.64482 -0.00030 0.00028 -0.00040 -0.00113 2.64369 R3 2.05749 -0.00005 0.00032 -0.00010 0.00022 2.05771 R4 2.65900 -0.00003 -0.00071 0.00017 -0.00017 2.65883 R5 2.05767 -0.00010 -0.00047 0.00009 -0.00038 2.05729 R6 2.65652 0.00035 0.00223 -0.00125 0.00251 2.65904 R7 2.81733 -0.00050 -0.00546 0.00014 -0.00687 2.81046 R8 2.65654 -0.00006 -0.00079 -0.00025 -0.00042 2.65612 R9 2.84346 0.00094 -0.00194 0.00044 0.00056 2.84402 R10 2.63567 -0.00040 -0.00059 0.00004 -0.00092 2.63475 R11 2.05933 -0.00005 -0.00024 0.00016 -0.00008 2.05925 R12 2.05665 -0.00006 0.00009 -0.00010 0.00000 2.05665 R13 2.09275 -0.00030 -0.00408 0.00114 -0.00294 2.08981 R14 3.44137 0.00073 0.01038 0.00095 0.00961 3.45097 R15 2.09857 -0.00023 -0.00345 -0.00012 -0.00356 2.09500 R16 2.09996 -0.00001 -0.00007 -0.00016 -0.00023 2.09973 R17 2.69461 0.00129 0.00818 -0.00068 0.00910 2.70371 R18 2.10265 -0.00025 -0.00223 0.00038 -0.00185 2.10080 R19 3.19131 0.00073 -0.01525 -0.00071 -0.01635 3.17497 R20 2.76636 -0.00043 -0.00363 -0.00057 -0.00420 2.76216 A1 2.09292 0.00011 0.00103 -0.00028 0.00036 2.09328 A2 2.09406 0.00004 0.00078 -0.00011 0.00087 2.09493 A3 2.09620 -0.00015 -0.00181 0.00038 -0.00123 2.09497 A4 2.10699 0.00005 -0.00236 0.00036 -0.00097 2.10602 A5 2.08663 0.00003 0.00255 -0.00057 0.00146 2.08809 A6 2.08956 -0.00009 -0.00019 0.00021 -0.00049 2.08907 A7 2.08265 -0.00007 0.00215 -0.00023 0.00171 2.08437 A8 2.07089 -0.00082 0.00855 -0.00078 0.00350 2.07439 A9 2.12944 0.00089 -0.01057 0.00096 -0.00503 2.12441 A10 2.08598 -0.00024 -0.00093 0.00009 -0.00267 2.08331 A11 2.16215 -0.00050 -0.00990 0.00021 -0.00139 2.16077 A12 2.03451 0.00075 0.01103 -0.00016 0.00458 2.03908 A13 2.10748 0.00009 -0.00098 0.00034 0.00090 2.10838 A14 2.09113 -0.00016 -0.00077 0.00005 -0.00149 2.08964 A15 2.08457 0.00007 0.00175 -0.00038 0.00059 2.08516 A16 2.09029 0.00007 0.00110 -0.00027 0.00070 2.09099 A17 2.09752 -0.00015 -0.00188 0.00043 -0.00138 2.09614 A18 2.09536 0.00008 0.00078 -0.00016 0.00068 2.09605 A19 1.94849 -0.00013 0.00518 -0.00136 0.00299 1.95149 A20 1.96594 -0.00003 -0.02768 0.00206 -0.02302 1.94291 A21 1.91195 0.00008 0.01395 -0.00103 0.01240 1.92436 A22 1.90727 0.00008 0.00327 -0.00281 -0.00118 1.90609 A23 1.84458 0.00034 0.00702 0.00142 0.00881 1.85339 A24 1.88045 -0.00033 -0.00006 0.00179 0.00177 1.88223 A25 1.95434 -0.00018 -0.01011 -0.00129 -0.01447 1.93987 A26 2.00448 -0.00006 0.01859 -0.00095 0.03004 2.03453 A27 1.92561 0.00010 0.00836 0.00176 0.00753 1.93314 A28 1.78293 0.00029 0.01250 -0.00105 0.00790 1.79083 A29 1.90711 0.00007 0.00119 0.00097 0.00293 1.91004 A30 1.88255 -0.00022 -0.03177 0.00048 -0.03551 1.84704 A31 2.05175 0.00009 0.05289 0.00136 0.06530 2.11705 A32 1.67317 0.00010 0.01608 0.00072 0.02258 1.69575 A33 1.88435 0.00006 -0.00438 -0.00117 -0.00503 1.87932 A34 1.92440 -0.00044 0.01361 0.00270 0.01507 1.93946 D1 0.00227 -0.00002 0.00153 -0.00058 0.00082 0.00309 D2 -3.13655 -0.00002 0.00200 -0.00042 0.00155 -3.13500 D3 3.14141 -0.00002 0.00144 -0.00160 -0.00026 3.14116 D4 0.00259 -0.00001 0.00191 -0.00145 0.00047 0.00306 D5 0.00656 -0.00002 -0.00260 -0.00012 -0.00280 0.00376 D6 -3.13994 0.00000 -0.00314 0.00031 -0.00276 3.14049 D7 -3.13258 -0.00002 -0.00251 0.00091 -0.00172 -3.13430 D8 0.00411 0.00000 -0.00305 0.00134 -0.00168 0.00243 D9 -0.00960 0.00006 0.00235 0.00024 0.00287 -0.00673 D10 3.11086 0.00006 0.01997 -0.00190 0.01800 3.12886 D11 3.12922 0.00005 0.00189 0.00009 0.00214 3.13136 D12 -0.03350 0.00006 0.01951 -0.00206 0.01727 -0.01623 D13 0.00808 -0.00005 -0.00512 0.00077 -0.00455 0.00353 D14 -3.09658 -0.00007 -0.02825 -0.00401 -0.03308 -3.12966 D15 -3.11165 -0.00003 -0.02318 0.00301 -0.02024 -3.13189 D16 0.06687 -0.00005 -0.04631 -0.00177 -0.04877 0.01811 D17 0.50942 0.00023 -0.10994 0.01283 -0.09777 0.41166 D18 2.66298 0.00022 -0.12220 0.00964 -0.11405 2.54893 D19 -1.52761 -0.00017 -0.13095 0.01254 -0.11840 -1.64601 D20 -2.65389 0.00022 -0.09195 0.01061 -0.08219 -2.73608 D21 -0.50033 0.00021 -0.10421 0.00742 -0.09847 -0.59880 D22 1.59226 -0.00018 -0.11296 0.01032 -0.10282 1.48945 D23 0.00066 0.00001 0.00410 -0.00147 0.00263 0.00329 D24 -3.13738 0.00000 0.00446 -0.00292 0.00141 -3.13597 D25 3.10798 0.00000 0.02549 0.00297 0.02908 3.13706 D26 -0.03007 -0.00001 0.02584 0.00152 0.02787 -0.00220 D27 -2.20505 -0.00009 0.25560 -0.00092 0.25379 -1.95126 D28 -0.18190 0.00012 0.27724 -0.00383 0.27392 0.09201 D29 1.94991 -0.00014 0.25524 -0.00251 0.25473 2.20464 D30 0.97247 -0.00009 0.23311 -0.00557 0.22606 1.19853 D31 2.99562 0.00012 0.25474 -0.00849 0.24619 -3.04138 D32 -1.15576 -0.00014 0.23275 -0.00716 0.22701 -0.92875 D33 -0.00804 0.00003 -0.00023 0.00114 0.00107 -0.00697 D34 3.13845 0.00001 0.00032 0.00072 0.00103 3.13948 D35 3.13002 0.00003 -0.00059 0.00259 0.00228 3.13229 D36 -0.00668 0.00001 -0.00004 0.00216 0.00224 -0.00444 D37 0.89169 -0.00040 0.05064 -0.00744 0.04434 0.93603 D38 -1.08980 0.00003 0.03053 -0.01035 0.02023 -1.06957 D39 3.06802 -0.00052 0.04048 -0.00984 0.03124 3.09926 D40 1.08652 -0.00010 0.02037 -0.01275 0.00714 1.09366 D41 -1.21901 -0.00025 0.05048 -0.00865 0.04195 -1.17706 D42 3.08268 0.00017 0.03036 -0.01157 0.01785 3.10053 D43 0.81214 -0.00030 -0.32897 0.00373 -0.32370 0.48844 D44 2.93165 -0.00035 -0.32214 0.00093 -0.31950 2.61215 D45 -1.34280 -0.00022 -0.32754 0.00171 -0.32638 -1.66918 D46 -1.09788 0.00043 0.16904 0.00174 0.16716 -0.93072 D47 0.85024 0.00042 0.17532 0.00147 0.17597 1.02621 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.388145 0.001800 NO RMS Displacement 0.108119 0.001200 NO Predicted change in Energy=-2.399446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468460 -0.773101 -0.373101 2 6 0 -2.186585 -1.319065 -0.332559 3 6 0 -1.058919 -0.492022 -0.177649 4 6 0 -1.232162 0.900309 -0.071167 5 6 0 -2.529593 1.438950 -0.117270 6 6 0 -3.641701 0.610729 -0.262861 7 1 0 0.301650 -2.108828 -0.615614 8 1 0 -4.333927 -1.422791 -0.493770 9 1 0 -2.056926 -2.396026 -0.424988 10 6 0 0.288710 -1.118741 -0.123146 11 6 0 -0.096619 1.876045 0.082066 12 1 0 -2.670222 2.516823 -0.040651 13 1 0 -4.641296 1.039953 -0.295210 14 1 0 -0.105447 2.346511 1.088642 15 8 0 1.226038 1.336553 0.001106 16 8 0 1.182074 0.133892 -2.296923 17 16 0 1.550817 -0.047543 -0.894213 18 1 0 -0.149410 2.667600 -0.696732 19 1 0 0.588579 -1.293258 0.929792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393889 0.000000 3 C 2.433741 1.406992 0.000000 4 C 2.809358 2.429993 1.407102 0.000000 5 C 2.416627 2.787588 2.428000 1.405556 0.000000 6 C 1.398981 2.417918 2.809642 2.434436 1.394249 7 H 4.007083 2.625863 2.158014 3.421097 4.566291 8 H 1.088895 2.155882 3.419348 3.898247 3.403958 9 H 2.151513 1.088669 2.163891 3.416320 3.876228 10 C 3.781306 2.492202 1.487229 2.528303 3.805871 11 C 4.312130 3.840391 2.569283 1.504992 2.479950 12 H 3.401662 3.877261 3.415877 2.163809 1.089706 13 H 2.160735 3.404698 3.897973 3.419340 2.156420 14 H 4.814408 4.448302 3.251134 2.169366 2.855587 15 O 5.160328 4.337007 2.932008 2.497656 3.758892 16 O 5.113824 4.161450 3.147243 3.371931 4.497837 17 S 5.098150 3.987530 2.742581 3.052999 4.411695 18 H 4.791581 4.491792 3.328643 2.164949 2.740553 19 H 4.292745 3.048890 2.140713 3.021382 4.276014 6 7 8 9 10 6 C 0.000000 7 H 4.803170 0.000000 8 H 2.160485 4.687651 0.000000 9 H 3.402700 2.383632 2.477226 0.000000 10 C 4.296361 1.105878 4.647428 2.687857 0.000000 11 C 3.779896 4.065045 5.400805 4.727631 3.026439 12 H 2.150894 5.528043 4.300441 4.965877 4.688221 13 H 1.088333 5.869429 2.489781 4.301367 5.384657 14 H 4.164684 4.787511 5.881472 5.347056 3.692122 15 O 4.928629 3.620150 6.226724 4.989144 2.631062 16 O 5.256766 2.937982 6.008401 4.516165 2.663173 17 S 5.272018 2.426300 6.056557 4.330283 1.826177 18 H 4.076157 4.798364 5.855141 5.417819 3.854520 19 H 4.789870 1.770808 5.125854 3.170209 1.108627 11 12 13 14 15 11 C 0.000000 12 H 2.655013 0.000000 13 H 4.636321 2.476101 0.000000 14 H 1.111131 2.807558 4.918949 0.000000 15 O 1.430744 4.071318 5.882294 1.993892 0.000000 16 O 3.213991 5.060564 6.224101 4.244460 2.594082 17 S 2.714288 5.012157 6.315356 3.522275 1.680119 18 H 1.111698 2.609151 4.794527 1.814550 2.037283 19 H 3.351510 5.106688 5.856287 3.708750 2.860894 16 17 18 19 16 O 0.000000 17 S 1.461672 0.000000 18 H 3.279198 3.209638 0.000000 19 H 3.577803 2.409295 4.344951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903597 -0.884063 0.149541 2 6 0 1.672507 -1.438457 -0.196855 3 6 0 0.537111 -0.622671 -0.354956 4 6 0 0.649418 0.765213 -0.152221 5 6 0 1.895450 1.311645 0.200487 6 6 0 3.016906 0.496280 0.346936 7 1 0 -0.784551 -2.325049 -0.465143 8 1 0 3.775535 -1.525155 0.269605 9 1 0 1.588455 -2.513957 -0.343261 10 6 0 -0.752568 -1.254656 -0.741188 11 6 0 -0.501952 1.725938 -0.280115 12 1 0 1.987974 2.385023 0.364065 13 1 0 3.976604 0.931851 0.618462 14 1 0 -0.370974 2.393926 -1.158324 15 8 0 -1.791462 1.151909 -0.513955 16 8 0 -2.020278 -0.497468 1.475131 17 16 0 -2.169408 -0.393965 0.024775 18 1 0 -0.606154 2.340873 0.640139 19 1 0 -0.885254 -1.214968 -1.841130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0636986 0.7567535 0.6326638 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 343.5070446245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019201 -0.004256 0.000666 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777089050902E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111771 -0.000524585 -0.000046453 2 6 -0.000041841 -0.000015722 0.000010328 3 6 -0.000423113 0.001296626 -0.000099850 4 6 0.001158494 -0.001212197 0.000262842 5 6 0.000089369 0.000201160 0.000023535 6 6 -0.000055978 0.000547979 0.000066643 7 1 0.000079193 -0.000106879 -0.000123735 8 1 -0.000013854 -0.000016667 0.000003943 9 1 0.000014873 -0.000060580 0.000021793 10 6 0.000445098 0.000464240 0.000471566 11 6 0.000643750 -0.000731051 -0.001417240 12 1 -0.000001039 0.000090883 -0.000028432 13 1 -0.000017365 0.000041314 -0.000015928 14 1 0.000162613 -0.000018755 0.000110514 15 8 -0.001394313 -0.000917025 0.001286104 16 8 0.000036981 -0.000278992 0.000146735 17 16 -0.000372611 0.001241836 -0.000682389 18 1 -0.000228371 -0.000011469 0.000013489 19 1 0.000029884 0.000009885 -0.000003465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417240 RMS 0.000526845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501456 RMS 0.000298744 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 26 27 28 DE= 1.95D-04 DEPred=-2.40D-04 R=-8.13D-01 Trust test=-8.13D-01 RLast= 9.08D-01 DXMaxT set to 1.29D+00 ITU= -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00026 0.00395 0.01436 0.01500 0.01660 Eigenvalues --- 0.02053 0.02090 0.02109 0.02117 0.02118 Eigenvalues --- 0.02138 0.04369 0.04808 0.05715 0.06273 Eigenvalues --- 0.07158 0.08987 0.10092 0.10350 0.12113 Eigenvalues --- 0.12653 0.15909 0.15987 0.16001 0.16032 Eigenvalues --- 0.17509 0.19522 0.21300 0.21795 0.22008 Eigenvalues --- 0.22931 0.24602 0.25358 0.31905 0.32449 Eigenvalues --- 0.32851 0.33061 0.34056 0.34860 0.34925 Eigenvalues --- 0.34993 0.35118 0.36073 0.41225 0.42780 Eigenvalues --- 0.45226 0.46255 0.46685 0.51246 0.56628 Eigenvalues --- 0.65076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-2.27063456D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65273 0.86658 -0.55326 0.03395 Iteration 1 RMS(Cart)= 0.06602022 RMS(Int)= 0.00330304 Iteration 2 RMS(Cart)= 0.00383417 RMS(Int)= 0.00102754 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00102751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00016 0.00026 0.00001 0.00001 2.63408 R2 2.64369 0.00053 0.00029 0.00033 0.00023 2.64392 R3 2.05771 0.00002 -0.00018 0.00003 -0.00015 2.05756 R4 2.65883 0.00022 0.00033 0.00050 0.00095 2.65978 R5 2.05729 0.00006 0.00009 0.00008 0.00017 2.05746 R6 2.65904 -0.00140 -0.00021 -0.00211 -0.00192 2.65712 R7 2.81046 0.00020 0.00311 0.00015 0.00233 2.81279 R8 2.65612 0.00007 -0.00011 0.00009 0.00023 2.65634 R9 2.84402 -0.00103 0.00084 -0.00072 0.00103 2.84506 R10 2.63475 -0.00003 0.00004 -0.00006 -0.00016 2.63459 R11 2.05925 0.00009 0.00000 0.00017 0.00016 2.05941 R12 2.05665 0.00003 -0.00010 0.00002 -0.00008 2.05658 R13 2.08981 0.00015 0.00127 0.00042 0.00169 2.09150 R14 3.45097 -0.00024 -0.00275 0.00026 -0.00336 3.44762 R15 2.09500 0.00000 0.00150 -0.00019 0.00131 2.09631 R16 2.09973 0.00009 0.00012 -0.00005 0.00007 2.09980 R17 2.70371 -0.00150 -0.00308 -0.00157 -0.00370 2.70002 R18 2.10080 -0.00001 -0.00041 0.00048 0.00006 2.10087 R19 3.17497 -0.00079 0.00876 -0.00047 0.00841 3.18338 R20 2.76216 -0.00018 0.00093 0.00015 0.00108 2.76324 A1 2.09328 -0.00020 0.00011 -0.00040 -0.00047 2.09280 A2 2.09493 0.00009 -0.00056 0.00038 -0.00009 2.09484 A3 2.09497 0.00010 0.00046 0.00002 0.00057 2.09554 A4 2.10602 -0.00004 0.00068 0.00037 0.00140 2.10742 A5 2.08809 0.00003 -0.00085 -0.00015 -0.00117 2.08692 A6 2.08907 0.00001 0.00016 -0.00022 -0.00023 2.08884 A7 2.08437 0.00012 -0.00155 -0.00015 -0.00166 2.08271 A8 2.07439 0.00031 -0.00441 -0.00131 -0.00720 2.06719 A9 2.12441 -0.00043 0.00586 0.00145 0.00876 2.13317 A10 2.08331 0.00032 0.00152 0.00028 0.00104 2.08435 A11 2.16077 0.00025 -0.00187 0.00064 0.00218 2.16294 A12 2.03908 -0.00057 -0.00001 -0.00090 -0.00338 2.03570 A13 2.10838 -0.00004 -0.00041 0.00031 0.00051 2.10888 A14 2.08964 0.00001 0.00027 -0.00029 -0.00032 2.08933 A15 2.08516 0.00003 0.00013 -0.00002 -0.00019 2.08497 A16 2.09099 -0.00017 -0.00037 -0.00039 -0.00081 2.09018 A17 2.09614 0.00011 0.00064 0.00007 0.00074 2.09688 A18 2.09605 0.00005 -0.00027 0.00032 0.00008 2.09612 A19 1.95149 0.00003 -0.00392 -0.00141 -0.00550 1.94598 A20 1.94291 -0.00003 0.01450 0.00197 0.01713 1.96005 A21 1.92436 0.00006 -0.00525 -0.00031 -0.00564 1.91871 A22 1.90609 -0.00009 0.00012 -0.00260 -0.00285 1.90324 A23 1.85339 0.00001 -0.00141 0.00165 0.00032 1.85371 A24 1.88223 0.00002 -0.00507 0.00073 -0.00433 1.87789 A25 1.93987 -0.00017 0.00675 -0.00074 0.00451 1.94438 A26 2.03453 0.00024 -0.01666 -0.00027 -0.01148 2.02305 A27 1.93314 -0.00002 -0.00440 0.00085 -0.00458 1.92857 A28 1.79083 -0.00023 -0.00259 -0.00069 -0.00493 1.78590 A29 1.91004 0.00005 0.00010 0.00025 0.00069 1.91073 A30 1.84704 0.00013 0.01791 0.00057 0.01668 1.86372 A31 2.11705 -0.00002 -0.03376 0.00056 -0.02810 2.08895 A32 1.69575 -0.00043 -0.00799 0.00086 -0.00464 1.69111 A33 1.87932 0.00011 0.00113 0.00020 0.00162 1.88095 A34 1.93946 0.00038 -0.00767 -0.00070 -0.00888 1.93058 D1 0.00309 0.00000 -0.00117 -0.00080 -0.00201 0.00109 D2 -3.13500 -0.00001 -0.00164 -0.00093 -0.00256 -3.13756 D3 3.14116 0.00000 -0.00016 -0.00099 -0.00118 3.13997 D4 0.00306 -0.00001 -0.00063 -0.00112 -0.00173 0.00133 D5 0.00376 -0.00001 0.00161 -0.00077 0.00082 0.00458 D6 3.14049 -0.00001 0.00192 -0.00006 0.00188 -3.14082 D7 -3.13430 -0.00001 0.00061 -0.00058 0.00000 -3.13430 D8 0.00243 -0.00001 0.00091 0.00012 0.00105 0.00348 D9 -0.00673 0.00002 -0.00094 0.00195 0.00107 -0.00566 D10 3.12886 -0.00002 -0.00777 -0.00103 -0.00877 3.12009 D11 3.13136 0.00003 -0.00048 0.00208 0.00162 3.13298 D12 -0.01623 -0.00001 -0.00730 -0.00091 -0.00822 -0.02445 D13 0.00353 -0.00002 0.00260 -0.00154 0.00102 0.00455 D14 -3.12966 -0.00005 0.01903 -0.00424 0.01456 -3.11510 D15 -3.13189 0.00002 0.00976 0.00155 0.01131 -3.12058 D16 0.01811 -0.00001 0.02619 -0.00115 0.02485 0.04296 D17 0.41166 0.00007 0.06098 0.01395 0.07478 0.48643 D18 2.54893 -0.00005 0.06896 0.01100 0.07951 2.62845 D19 -1.64601 0.00000 0.06842 0.01298 0.08141 -1.56459 D20 -2.73608 0.00003 0.05390 0.01089 0.06459 -2.67148 D21 -0.59880 -0.00009 0.06187 0.00794 0.06933 -0.52947 D22 1.48945 -0.00004 0.06133 0.00992 0.07123 1.56068 D23 0.00329 0.00001 -0.00219 -0.00001 -0.00221 0.00108 D24 -3.13597 0.00002 -0.00162 -0.00066 -0.00233 -3.13831 D25 3.13706 0.00004 -0.01748 0.00251 -0.01476 3.12230 D26 -0.00220 0.00005 -0.01691 0.00186 -0.01488 -0.01708 D27 -1.95126 0.00014 -0.13907 -0.00494 -0.14446 -2.09572 D28 0.09201 -0.00013 -0.14884 -0.00660 -0.15539 -0.06338 D29 2.20464 0.00021 -0.14076 -0.00534 -0.14526 2.05938 D30 1.19853 0.00011 -0.12309 -0.00759 -0.13128 1.06725 D31 -3.04138 -0.00016 -0.13286 -0.00924 -0.14222 3.09959 D32 -0.92875 0.00018 -0.12478 -0.00798 -0.13208 -1.06083 D33 -0.00697 0.00001 0.00007 0.00117 0.00129 -0.00568 D34 3.13948 0.00001 -0.00023 0.00047 0.00024 3.13972 D35 3.13229 0.00000 -0.00049 0.00182 0.00141 3.13371 D36 -0.00444 0.00000 -0.00080 0.00112 0.00036 -0.00408 D37 0.93603 0.00021 -0.03741 -0.00752 -0.04444 0.89159 D38 -1.06957 -0.00006 -0.02618 -0.00717 -0.03335 -1.10292 D39 3.09926 0.00016 -0.03218 -0.00980 -0.04172 3.05754 D40 1.09366 -0.00011 -0.02095 -0.00944 -0.03064 1.06302 D41 -1.17706 0.00014 -0.03647 -0.00882 -0.04511 -1.22216 D42 3.10053 -0.00014 -0.02524 -0.00846 -0.03402 3.06651 D43 0.48844 0.00056 0.16774 0.00670 0.17549 0.66393 D44 2.61215 0.00031 0.16515 0.00511 0.17115 2.78330 D45 -1.66918 0.00032 0.17099 0.00532 0.17614 -1.49304 D46 -0.93072 -0.00044 -0.07688 -0.00003 -0.07842 -1.00914 D47 1.02621 -0.00041 -0.08130 0.00039 -0.08131 0.94490 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.234894 0.001800 NO RMS Displacement 0.066035 0.001200 NO Predicted change in Energy=-1.373776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476114 -0.774363 -0.349314 2 6 0 -2.193017 -1.318707 -0.332342 3 6 0 -1.062405 -0.491953 -0.193654 4 6 0 -1.235955 0.898596 -0.078199 5 6 0 -2.534515 1.436444 -0.097850 6 6 0 -3.648769 0.608812 -0.228854 7 1 0 0.293393 -2.086320 -0.710983 8 1 0 -4.342460 -1.424742 -0.458718 9 1 0 -2.064803 -2.395445 -0.430284 10 6 0 0.281790 -1.129990 -0.153989 11 6 0 -0.100584 1.880061 0.041423 12 1 0 -2.674246 2.513810 -0.011802 13 1 0 -4.648872 1.037801 -0.240907 14 1 0 -0.161909 2.457614 0.988716 15 8 0 1.209215 1.313817 0.113717 16 8 0 1.288108 0.206395 -2.226757 17 16 0 1.585690 -0.039328 -0.816359 18 1 0 -0.099888 2.581572 -0.821032 19 1 0 0.551943 -1.378084 0.892940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393893 0.000000 3 C 2.435155 1.407494 0.000000 4 C 2.809023 2.428372 1.406085 0.000000 5 C 2.416094 2.786120 2.427963 1.405676 0.000000 6 C 1.399104 2.417696 2.811086 2.434819 1.394166 7 H 4.007646 2.629607 2.155882 3.413070 4.558823 8 H 1.088814 2.155765 3.420397 3.897828 3.403715 9 H 2.150875 1.088759 2.164273 3.414917 3.874857 10 C 3.779745 2.488392 1.488464 2.534652 3.810684 11 C 4.311942 3.840585 2.570371 1.505540 2.477945 12 H 3.401322 3.875889 3.415511 2.163794 1.089792 13 H 2.161261 3.404808 3.899375 3.419628 2.156359 14 H 4.818709 4.486780 3.302853 2.173113 2.802262 15 O 5.150456 4.324850 2.918139 2.487588 3.751708 16 O 5.213875 4.246525 3.185296 3.386198 4.545076 17 S 5.136173 4.018670 2.757723 3.063700 4.435115 18 H 4.783693 4.453334 3.281249 2.162141 2.785986 19 H 4.258276 3.006600 2.138231 3.053352 4.292954 6 7 8 9 10 6 C 0.000000 7 H 4.799670 0.000000 8 H 2.160876 4.689612 0.000000 9 H 3.402218 2.394878 2.476044 0.000000 10 C 4.298644 1.106772 4.643644 2.680339 0.000000 11 C 3.778722 4.056293 5.400497 4.728701 3.040527 12 H 2.150773 5.518780 4.300565 4.964608 4.694215 13 H 1.088293 5.865756 2.491073 4.301215 5.386864 14 H 4.130223 4.872742 5.885980 5.402476 3.791247 15 O 4.920812 3.616600 6.216790 4.977324 2.627542 16 O 5.341003 2.922939 6.122897 4.608568 2.663639 17 S 5.307053 2.423079 6.098380 4.361931 1.824399 18 H 4.103293 4.685722 5.846472 5.365098 3.790293 19 H 4.780393 1.772291 5.077828 3.103756 1.109321 11 12 13 14 15 11 C 0.000000 12 H 2.651077 0.000000 13 H 4.634224 2.475932 0.000000 14 H 1.111167 2.704817 4.864224 0.000000 15 O 1.428786 4.066571 5.875297 1.988435 0.000000 16 O 3.142334 5.092194 6.315264 4.184472 2.590449 17 S 2.695063 5.031191 6.353039 3.542191 1.684570 18 H 1.111732 2.699401 4.838701 1.815049 2.048098 19 H 3.430215 5.135532 5.845561 3.902734 2.878459 16 17 18 19 16 O 0.000000 17 S 1.462244 0.000000 18 H 3.089346 3.116137 0.000000 19 H 3.575615 2.404704 4.363651 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926786 -0.873818 0.144460 2 6 0 1.691424 -1.441585 -0.162887 3 6 0 0.545788 -0.636908 -0.307983 4 6 0 0.654367 0.754002 -0.132896 5 6 0 1.905015 1.315329 0.178100 6 6 0 3.035592 0.510809 0.313167 7 1 0 -0.775796 -2.340208 -0.304779 8 1 0 3.805168 -1.507560 0.255508 9 1 0 1.612267 -2.520084 -0.289259 10 6 0 -0.741516 -1.293906 -0.663973 11 6 0 -0.507405 1.706524 -0.231057 12 1 0 1.993877 2.392466 0.317832 13 1 0 3.998382 0.958191 0.552470 14 1 0 -0.348386 2.458777 -1.033255 15 8 0 -1.760260 1.127265 -0.600170 16 8 0 -2.099498 -0.415909 1.452623 17 16 0 -2.184427 -0.391268 -0.006945 18 1 0 -0.667399 2.226633 0.738394 19 1 0 -0.849530 -1.341461 -1.766998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0987071 0.7483795 0.6256750 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 343.3639232006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010321 0.003354 0.000325 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779097695313E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054067 -0.000449218 -0.000057589 2 6 -0.000257641 -0.000097010 0.000000512 3 6 -0.000195026 0.000759622 0.000071279 4 6 0.000846425 -0.000620786 0.000166728 5 6 -0.000184054 0.000164263 -0.000003910 6 6 0.000034853 0.000490858 0.000085233 7 1 0.000094992 0.000001307 -0.000063891 8 1 -0.000035700 0.000010630 0.000013737 9 1 0.000033452 -0.000032089 0.000020718 10 6 0.000372503 0.000138989 0.000183057 11 6 0.000424826 -0.000596808 -0.000780577 12 1 0.000011417 0.000049373 -0.000043744 13 1 -0.000024755 -0.000005062 -0.000026123 14 1 0.000136794 0.000046283 0.000052794 15 8 -0.000915555 -0.000578325 0.000580311 16 8 -0.000058181 -0.000065008 -0.000194361 17 16 -0.000200090 0.000758193 0.000039884 18 1 -0.000116229 0.000060687 -0.000005094 19 1 -0.000022098 -0.000035898 -0.000038966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915555 RMS 0.000322272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937088 RMS 0.000183104 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.01D-04 DEPred=-1.37D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 2.1626D+00 1.5590D+00 Trust test= 1.46D+00 RLast= 5.20D-01 DXMaxT set to 1.56D+00 ITU= 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00009 0.00353 0.01399 0.01484 0.01655 Eigenvalues --- 0.02054 0.02090 0.02109 0.02117 0.02118 Eigenvalues --- 0.02138 0.04333 0.04968 0.05630 0.06200 Eigenvalues --- 0.07184 0.08966 0.10173 0.10377 0.12029 Eigenvalues --- 0.12626 0.15911 0.15989 0.16001 0.16041 Eigenvalues --- 0.17051 0.19320 0.21362 0.21953 0.22033 Eigenvalues --- 0.22931 0.24603 0.25414 0.31868 0.32433 Eigenvalues --- 0.32844 0.33097 0.33923 0.34858 0.34923 Eigenvalues --- 0.34992 0.35109 0.36055 0.41260 0.42735 Eigenvalues --- 0.45241 0.46130 0.46453 0.51349 0.56790 Eigenvalues --- 0.66064 Eigenvalue 1 is 9.50D-05 Eigenvector: D45 D43 D44 D28 D29 1 -0.32263 -0.32025 -0.31083 0.29520 0.27839 D27 D31 D32 D30 D19 1 0.27388 0.27139 0.25459 0.25008 -0.17099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.59298698D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.03036 0.34935 0.62028 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07658363 RMS(Int)= 0.00401364 Iteration 2 RMS(Cart)= 0.00495946 RMS(Int)= 0.00040744 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00040728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 0.00002 0.00103 -0.00139 -0.00025 2.63383 R2 2.64392 0.00043 0.00047 0.00005 0.00073 2.64466 R3 2.05756 0.00002 0.00001 -0.00025 -0.00024 2.05732 R4 2.65978 0.00028 -0.00081 0.00241 0.00150 2.66128 R5 2.05746 0.00003 0.00007 0.00008 0.00015 2.05761 R6 2.65712 -0.00067 0.00030 -0.00281 -0.00292 2.65420 R7 2.81279 0.00020 0.00200 0.00142 0.00348 2.81627 R8 2.65634 0.00021 0.00004 -0.00024 -0.00031 2.65603 R9 2.84506 -0.00060 -0.00135 0.00249 0.00088 2.84594 R10 2.63459 -0.00008 0.00072 -0.00132 -0.00050 2.63409 R11 2.05941 0.00004 -0.00011 0.00036 0.00026 2.05966 R12 2.05658 0.00002 0.00008 -0.00028 -0.00020 2.05638 R13 2.09150 0.00003 0.00019 0.00193 0.00211 2.09361 R14 3.44762 -0.00018 -0.00270 0.00333 0.00079 3.44841 R15 2.09631 -0.00003 0.00094 -0.00002 0.00092 2.09723 R16 2.09980 0.00006 0.00008 0.00005 0.00013 2.09993 R17 2.70002 -0.00094 -0.00206 -0.00274 -0.00490 2.69511 R18 2.10087 0.00004 0.00108 -0.00184 -0.00076 2.10011 R19 3.18338 -0.00058 0.00198 0.00472 0.00696 3.19034 R20 2.76324 0.00019 0.00156 -0.00180 -0.00024 2.76300 A1 2.09280 -0.00008 0.00024 -0.00044 -0.00014 2.09267 A2 2.09484 0.00007 -0.00045 0.00033 -0.00015 2.09469 A3 2.09554 0.00001 0.00021 0.00011 0.00029 2.09583 A4 2.10742 -0.00004 -0.00076 0.00207 0.00107 2.10849 A5 2.08692 0.00005 0.00023 -0.00143 -0.00108 2.08584 A6 2.08884 -0.00001 0.00053 -0.00064 0.00001 2.08885 A7 2.08271 0.00006 0.00054 -0.00294 -0.00224 2.08047 A8 2.06719 0.00021 0.00481 -0.01301 -0.00720 2.06000 A9 2.13317 -0.00027 -0.00537 0.01583 0.00929 2.14246 A10 2.08435 0.00016 0.00065 0.00147 0.00242 2.08677 A11 2.16294 0.00016 -0.00125 -0.00226 -0.00501 2.15793 A12 2.03570 -0.00032 0.00044 0.00063 0.00228 2.03798 A13 2.10888 -0.00004 -0.00105 0.00111 -0.00024 2.10865 A14 2.08933 0.00001 0.00123 -0.00174 -0.00036 2.08897 A15 2.08497 0.00004 -0.00018 0.00064 0.00060 2.08557 A16 2.09018 -0.00006 0.00035 -0.00125 -0.00086 2.08932 A17 2.09688 0.00001 0.00014 0.00056 0.00068 2.09756 A18 2.09612 0.00005 -0.00050 0.00070 0.00018 2.09631 A19 1.94598 0.00007 0.00348 -0.01121 -0.00741 1.93857 A20 1.96005 -0.00010 -0.00233 0.02217 0.01886 1.97891 A21 1.91871 0.00005 -0.00222 -0.00340 -0.00533 1.91338 A22 1.90324 -0.00004 0.00350 -0.00854 -0.00453 1.89870 A23 1.85371 -0.00002 -0.00578 0.01041 0.00450 1.85822 A24 1.87789 0.00003 0.00310 -0.01012 -0.00689 1.87100 A25 1.94438 -0.00005 0.00460 -0.00012 0.00488 1.94926 A26 2.02305 0.00012 -0.00750 -0.01195 -0.02130 2.00175 A27 1.92857 0.00004 -0.00023 -0.00219 -0.00202 1.92655 A28 1.78590 -0.00018 -0.00012 -0.00367 -0.00320 1.78270 A29 1.91073 -0.00002 -0.00248 0.00475 0.00213 1.91286 A30 1.86372 0.00009 0.00585 0.01434 0.02068 1.88440 A31 2.08895 -0.00005 -0.01326 -0.02137 -0.03587 2.05308 A32 1.69111 -0.00014 -0.00951 0.00553 -0.00485 1.68626 A33 1.88095 0.00009 0.00155 -0.00259 -0.00125 1.87969 A34 1.93058 0.00015 -0.00074 -0.00603 -0.00652 1.92406 D1 0.00109 0.00001 0.00144 -0.00413 -0.00267 -0.00159 D2 -3.13756 0.00000 0.00152 -0.00450 -0.00301 -3.14056 D3 3.13997 0.00000 0.00131 -0.00376 -0.00242 3.13755 D4 0.00133 0.00000 0.00139 -0.00413 -0.00276 -0.00143 D5 0.00458 -0.00001 0.00094 -0.00067 0.00030 0.00489 D6 -3.14082 -0.00002 -0.00011 0.00188 0.00176 -3.13906 D7 -3.13430 -0.00001 0.00107 -0.00104 0.00006 -3.13425 D8 0.00348 -0.00002 0.00002 0.00150 0.00152 0.00500 D9 -0.00566 0.00001 -0.00282 0.00529 0.00239 -0.00327 D10 3.12009 0.00002 -0.00266 -0.00317 -0.00589 3.11420 D11 3.13298 0.00001 -0.00290 0.00566 0.00272 3.13571 D12 -0.02445 0.00003 -0.00274 -0.00280 -0.00556 -0.03001 D13 0.00455 -0.00002 0.00183 -0.00169 0.00024 0.00479 D14 -3.11510 -0.00001 0.00640 0.00711 0.01361 -3.10149 D15 -3.12058 -0.00004 0.00159 0.00739 0.00909 -3.11149 D16 0.04296 -0.00002 0.00615 0.01618 0.02246 0.06542 D17 0.48643 0.00008 -0.01186 0.10918 0.09754 0.58398 D18 2.62845 0.00001 -0.00636 0.10596 0.09989 2.72833 D19 -1.56459 0.00002 -0.00550 0.10534 0.09983 -1.46476 D20 -2.67148 0.00009 -0.01165 0.10027 0.08883 -2.58265 D21 -0.52947 0.00003 -0.00615 0.09705 0.09118 -0.43829 D22 1.56068 0.00004 -0.00529 0.09643 0.09112 1.65179 D23 0.00108 0.00002 0.00052 -0.00308 -0.00260 -0.00152 D24 -3.13831 0.00003 0.00139 -0.00509 -0.00370 3.14118 D25 3.12230 0.00001 -0.00373 -0.01128 -0.01516 3.10714 D26 -0.01708 0.00003 -0.00286 -0.01329 -0.01626 -0.03334 D27 -2.09572 0.00007 -0.01735 -0.13800 -0.15513 -2.25085 D28 -0.06338 -0.00012 -0.01923 -0.15099 -0.17003 -0.23341 D29 2.05938 0.00011 -0.01716 -0.14244 -0.15980 1.89959 D30 1.06725 0.00008 -0.01293 -0.12944 -0.14211 0.92514 D31 3.09959 -0.00011 -0.01481 -0.14243 -0.15701 2.94259 D32 -1.06083 0.00011 -0.01274 -0.13388 -0.14677 -1.20760 D33 -0.00568 0.00000 -0.00192 0.00427 0.00233 -0.00335 D34 3.13972 0.00001 -0.00087 0.00173 0.00088 3.14059 D35 3.13371 -0.00002 -0.00278 0.00628 0.00343 3.13714 D36 -0.00408 -0.00001 -0.00174 0.00374 0.00197 -0.00211 D37 0.89159 0.00010 0.01559 -0.08052 -0.06506 0.82654 D38 -1.10292 -0.00003 0.01979 -0.07550 -0.05569 -1.15861 D39 3.05754 0.00010 0.02108 -0.08575 -0.06479 2.99274 D40 1.06302 -0.00003 0.02528 -0.08072 -0.05542 1.00760 D41 -1.22216 0.00008 0.01771 -0.08320 -0.06540 -1.28756 D42 3.06651 -0.00005 0.02192 -0.07818 -0.05603 3.01048 D43 0.66393 0.00036 0.03062 0.15600 0.18640 0.85034 D44 2.78330 0.00024 0.03223 0.14666 0.17872 2.96202 D45 -1.49304 0.00017 0.03166 0.15581 0.18768 -1.30535 D46 -1.00914 -0.00031 -0.02765 -0.04483 -0.07158 -1.08072 D47 0.94490 -0.00024 -0.03031 -0.04689 -0.07694 0.86796 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.244599 0.001800 NO RMS Displacement 0.076628 0.001200 NO Predicted change in Energy=-1.543690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.485126 -0.775924 -0.318962 2 6 0 -2.200930 -1.317523 -0.327964 3 6 0 -1.067990 -0.489245 -0.211005 4 6 0 -1.243678 0.898839 -0.088145 5 6 0 -2.542779 1.435211 -0.078206 6 6 0 -3.658213 0.606874 -0.190559 7 1 0 0.288379 -2.042569 -0.829991 8 1 0 -4.351833 -1.427865 -0.414017 9 1 0 -2.073603 -2.394146 -0.429167 10 6 0 0.274085 -1.136921 -0.192010 11 6 0 -0.104100 1.880098 -0.007241 12 1 0 -2.681496 2.512038 0.017421 13 1 0 -4.658861 1.034374 -0.180613 14 1 0 -0.214148 2.566603 0.859620 15 8 0 1.172281 1.292100 0.235930 16 8 0 1.417544 0.281716 -2.133649 17 16 0 1.622111 -0.025536 -0.718893 18 1 0 -0.035738 2.472114 -0.945271 19 1 0 0.510697 -1.474246 0.838475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393761 0.000000 3 C 2.436470 1.408288 0.000000 4 C 2.807526 2.426130 1.404542 0.000000 5 C 2.415595 2.785100 2.428203 1.405510 0.000000 6 C 1.399492 2.417821 2.812677 2.434279 1.393901 7 H 4.013089 2.640906 2.153067 3.398443 4.547042 8 H 1.088689 2.155450 3.421381 3.896200 3.403329 9 H 2.150160 1.088840 2.165064 3.413038 3.873923 10 C 3.778638 2.485317 1.490305 2.541399 3.816220 11 C 4.310796 3.837230 2.566006 1.506005 2.479943 12 H 3.401421 3.875018 3.415154 2.163533 1.089927 13 H 2.161937 3.405078 3.900858 3.419122 2.156144 14 H 4.822949 4.521514 3.348654 2.177068 2.753559 15 O 5.126019 4.301937 2.896853 2.469116 3.731063 16 O 5.333654 4.348726 3.235556 3.412774 4.608639 17 S 5.177539 4.054344 2.776621 3.076534 4.459885 18 H 4.779152 4.408000 3.220922 2.160781 2.848196 19 H 4.218284 2.956022 2.136326 3.093217 4.316129 6 7 8 9 10 6 C 0.000000 7 H 4.796250 0.000000 8 H 2.161297 4.699199 0.000000 9 H 3.402065 2.421410 2.474725 0.000000 10 C 4.301603 1.107890 4.640372 2.673667 0.000000 11 C 3.779739 4.027191 5.399197 4.725053 3.046238 12 H 2.151018 5.502972 4.301046 4.963831 4.700448 13 H 1.088187 5.862120 2.492261 4.301173 5.389676 14 H 4.099390 4.934752 5.890532 5.452300 3.880771 15 O 4.897459 3.610746 6.191646 4.956464 2.624887 16 O 5.444689 2.894277 6.258236 4.717373 2.662704 17 S 5.344241 2.420662 6.143899 4.399155 1.824818 18 H 4.143794 4.527770 5.841296 5.300919 3.699801 19 H 4.771770 1.776568 5.021464 3.021877 1.109808 11 12 13 14 15 11 C 0.000000 12 H 2.653851 0.000000 13 H 4.635855 2.476425 0.000000 14 H 1.111237 2.607697 4.815110 0.000000 15 O 1.426191 4.048159 5.851679 1.983817 0.000000 16 O 3.064610 5.138440 6.426783 4.103996 2.587650 17 S 2.667901 5.049997 6.392477 3.547215 1.688253 18 H 1.111331 2.815742 4.901536 1.816146 2.060819 19 H 3.513522 5.172493 5.835756 4.105400 2.907478 16 17 18 19 16 O 0.000000 17 S 1.462117 0.000000 18 H 2.884808 3.006321 0.000000 19 H 3.569215 2.399875 4.365100 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952086 -0.862563 0.134867 2 6 0 1.712795 -1.443615 -0.128014 3 6 0 0.556164 -0.650048 -0.253440 4 6 0 0.661497 0.742800 -0.106411 5 6 0 1.915980 1.319433 0.156698 6 6 0 3.055882 0.526000 0.275209 7 1 0 -0.771747 -2.338631 -0.108402 8 1 0 3.837309 -1.488646 0.233061 9 1 0 1.639181 -2.524678 -0.235057 10 6 0 -0.730351 -1.332394 -0.570131 11 6 0 -0.515659 1.679924 -0.170865 12 1 0 2.000135 2.400102 0.270783 13 1 0 4.021584 0.984679 0.478147 14 1 0 -0.336630 2.515830 -0.880833 15 8 0 -1.711854 1.099296 -0.686624 16 8 0 -2.198919 -0.332399 1.413126 17 16 0 -2.200162 -0.385277 -0.048034 18 1 0 -0.740358 2.089082 0.837677 19 1 0 -0.811066 -1.485696 -1.666333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1431153 0.7391486 0.6180370 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 343.2667525421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010506 0.004167 0.000473 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779811381373E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165561 -0.000220903 -0.000110911 2 6 -0.000262975 -0.000180999 0.000020410 3 6 0.000126139 -0.000568876 0.000246149 4 6 0.000522404 0.000466106 -0.000305782 5 6 -0.000374434 0.000265050 0.000053047 6 6 0.000023790 0.000248801 0.000115113 7 1 0.000117178 0.000119344 0.000243422 8 1 -0.000087424 0.000019722 0.000048742 9 1 0.000080584 0.000014000 0.000010491 10 6 0.000357361 0.000157017 -0.000420439 11 6 -0.000986184 -0.000066175 0.000834688 12 1 0.000003279 -0.000031667 -0.000113579 13 1 -0.000063321 -0.000057203 -0.000036823 14 1 0.000010172 0.000248689 -0.000182625 15 8 0.000659926 0.000196417 -0.000667219 16 8 -0.000222572 0.000612546 -0.001161298 17 16 -0.000030106 -0.001228002 0.001674401 18 1 0.000124384 0.000266829 -0.000059228 19 1 -0.000163760 -0.000260697 -0.000188559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674401 RMS 0.000437584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283543 RMS 0.000213566 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 DE= -7.14D-05 DEPred=-1.54D-04 R= 4.62D-01 Trust test= 4.62D-01 RLast= 5.82D-01 DXMaxT set to 1.56D+00 ITU= 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00050 0.00415 0.01413 0.01479 0.01654 Eigenvalues --- 0.02055 0.02093 0.02112 0.02118 0.02119 Eigenvalues --- 0.02138 0.04274 0.05116 0.05717 0.06351 Eigenvalues --- 0.07241 0.08925 0.10246 0.10426 0.11957 Eigenvalues --- 0.12515 0.15888 0.15994 0.16002 0.16025 Eigenvalues --- 0.16486 0.19313 0.21467 0.21999 0.22828 Eigenvalues --- 0.23036 0.24612 0.25434 0.31897 0.32429 Eigenvalues --- 0.32908 0.33088 0.33869 0.34856 0.34923 Eigenvalues --- 0.34992 0.35100 0.36409 0.41235 0.42585 Eigenvalues --- 0.45323 0.46226 0.46633 0.51381 0.56807 Eigenvalues --- 0.67610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.15755326D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78752 -1.31563 1.34316 0.01799 0.16697 Iteration 1 RMS(Cart)= 0.09309411 RMS(Int)= 0.01335237 Iteration 2 RMS(Cart)= 0.01611065 RMS(Int)= 0.00180618 Iteration 3 RMS(Cart)= 0.00024723 RMS(Int)= 0.00179270 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00179270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 -0.00001 0.00044 -0.00013 -0.00016 2.63366 R2 2.64466 0.00027 -0.00027 0.00070 -0.00034 2.64432 R3 2.05732 0.00005 0.00028 0.00002 0.00030 2.05762 R4 2.66128 0.00017 -0.00183 0.00011 -0.00143 2.65985 R5 2.05761 -0.00001 -0.00022 0.00000 -0.00021 2.05740 R6 2.65420 0.00078 0.00290 -0.00055 0.00344 2.65764 R7 2.81627 0.00010 -0.00332 -0.00002 -0.00446 2.81181 R8 2.65603 0.00041 -0.00013 0.00040 0.00074 2.65677 R9 2.84594 -0.00002 -0.00222 -0.00096 -0.00176 2.84418 R10 2.63409 0.00004 0.00060 -0.00014 0.00017 2.63427 R11 2.05966 -0.00004 -0.00028 0.00006 -0.00023 2.05944 R12 2.05638 0.00004 0.00019 0.00004 0.00023 2.05661 R13 2.09361 -0.00024 -0.00261 -0.00029 -0.00290 2.09071 R14 3.44841 -0.00033 0.00311 -0.00031 0.00165 3.45005 R15 2.09723 -0.00013 -0.00166 -0.00034 -0.00200 2.09524 R16 2.09993 0.00001 -0.00010 0.00029 0.00019 2.10012 R17 2.69511 0.00065 0.00507 0.00017 0.00638 2.70149 R18 2.10011 0.00020 0.00072 -0.00018 0.00054 2.10065 R19 3.19034 0.00019 -0.01246 0.00025 -0.01248 3.17785 R20 2.76300 0.00128 -0.00070 0.00037 -0.00032 2.76268 A1 2.09267 0.00011 0.00062 -0.00002 0.00032 2.09298 A2 2.09469 0.00002 0.00010 0.00016 0.00041 2.09510 A3 2.09583 -0.00013 -0.00073 -0.00015 -0.00073 2.09510 A4 2.10849 -0.00002 -0.00233 0.00001 -0.00153 2.10696 A5 2.08584 0.00009 0.00188 0.00030 0.00179 2.08763 A6 2.08885 -0.00008 0.00044 -0.00031 -0.00026 2.08859 A7 2.08047 -0.00002 0.00302 0.00002 0.00285 2.08331 A8 2.06000 -0.00007 0.01300 -0.00062 0.00911 2.06910 A9 2.14246 0.00009 -0.01586 0.00060 -0.01173 2.13073 A10 2.08677 -0.00011 -0.00181 0.00026 -0.00289 2.08389 A11 2.15793 0.00013 -0.00135 0.00001 0.00482 2.16275 A12 2.03798 -0.00002 0.00344 -0.00024 -0.00150 2.03648 A13 2.10865 -0.00006 -0.00087 -0.00018 0.00011 2.10875 A14 2.08897 0.00004 0.00090 -0.00003 0.00030 2.08927 A15 2.08557 0.00002 -0.00004 0.00020 -0.00041 2.08516 A16 2.08932 0.00010 0.00134 -0.00008 0.00115 2.09046 A17 2.09756 -0.00013 -0.00109 -0.00011 -0.00114 2.09642 A18 2.09631 0.00003 -0.00026 0.00020 -0.00001 2.09630 A19 1.93857 0.00012 0.01041 -0.00075 0.00890 1.94747 A20 1.97891 -0.00011 -0.02832 0.00036 -0.02563 1.95328 A21 1.91338 -0.00003 0.00791 0.00095 0.00833 1.92172 A22 1.89870 0.00004 0.00567 -0.00006 0.00426 1.90296 A23 1.85822 -0.00017 -0.00354 0.00016 -0.00307 1.85514 A24 1.87100 0.00015 0.00919 -0.00066 0.00846 1.87946 A25 1.94926 0.00031 -0.00592 0.00060 -0.00761 1.94165 A26 2.00175 -0.00030 0.01872 -0.00078 0.02705 2.02879 A27 1.92655 0.00009 0.00669 -0.00042 0.00440 1.93094 A28 1.78270 0.00018 0.00684 0.00105 0.00520 1.78790 A29 1.91286 -0.00024 -0.00239 -0.00064 -0.00245 1.91041 A30 1.88440 -0.00006 -0.02546 0.00026 -0.02819 1.85622 A31 2.05308 0.00016 0.04262 0.00045 0.05111 2.10419 A32 1.68626 0.00031 0.00416 -0.00070 0.00809 1.69436 A33 1.87969 0.00010 -0.00113 0.00053 -0.00011 1.87959 A34 1.92406 -0.00042 0.01310 -0.00071 0.01136 1.93542 D1 -0.00159 0.00002 0.00379 -0.00018 0.00352 0.00193 D2 -3.14056 0.00001 0.00464 -0.00048 0.00417 -3.13639 D3 3.13755 0.00003 0.00247 0.00046 0.00285 3.14040 D4 -0.00143 0.00002 0.00332 0.00016 0.00351 0.00208 D5 0.00489 0.00001 -0.00104 -0.00043 -0.00154 0.00335 D6 -3.13906 -0.00003 -0.00307 -0.00048 -0.00350 3.14063 D7 -3.13425 0.00000 0.00028 -0.00107 -0.00087 -3.13512 D8 0.00500 -0.00004 -0.00176 -0.00112 -0.00284 0.00216 D9 -0.00327 -0.00002 -0.00267 0.00107 -0.00138 -0.00465 D10 3.11420 0.00004 0.01202 0.00114 0.01320 3.12740 D11 3.13571 -0.00001 -0.00352 0.00137 -0.00203 3.13367 D12 -0.03001 0.00005 0.01117 0.00145 0.01255 -0.01746 D13 0.00479 0.00000 -0.00115 -0.00135 -0.00269 0.00209 D14 -3.10149 0.00002 -0.02176 -0.00254 -0.02487 -3.12636 D15 -3.11149 -0.00006 -0.01660 -0.00141 -0.01812 -3.12961 D16 0.06542 -0.00004 -0.03721 -0.00260 -0.04030 0.02512 D17 0.58398 0.00001 -0.12680 0.00314 -0.12420 0.45977 D18 2.72833 0.00007 -0.13240 0.00275 -0.13075 2.59759 D19 -1.46476 0.00017 -0.13392 0.00281 -0.13110 -1.59586 D20 -2.58265 0.00007 -0.11153 0.00321 -0.10898 -2.69163 D21 -0.43829 0.00013 -0.11714 0.00282 -0.11553 -0.55382 D22 1.65179 0.00022 -0.11866 0.00288 -0.11587 1.53592 D23 -0.00152 0.00003 0.00391 0.00077 0.00470 0.00317 D24 3.14118 0.00006 0.00450 0.00141 0.00583 -3.13617 D25 3.10714 0.00001 0.02305 0.00188 0.02543 3.13257 D26 -0.03334 0.00004 0.02364 0.00252 0.02656 -0.00678 D27 -2.25085 -0.00010 0.22592 -0.00076 0.22443 -2.02642 D28 -0.23341 0.00015 0.24320 0.00050 0.24383 0.01042 D29 1.89959 -0.00007 0.22839 -0.00005 0.22973 2.12932 D30 0.92514 -0.00007 0.20586 -0.00192 0.20284 1.12798 D31 2.94259 0.00018 0.22314 -0.00067 0.22224 -3.11836 D32 -1.20760 -0.00004 0.20833 -0.00121 0.20814 -0.99947 D33 -0.00335 -0.00003 -0.00282 0.00013 -0.00258 -0.00593 D34 3.14059 0.00001 -0.00078 0.00018 -0.00061 3.13998 D35 3.13714 -0.00006 -0.00341 -0.00052 -0.00371 3.13343 D36 -0.00211 -0.00003 -0.00137 -0.00046 -0.00174 -0.00385 D37 0.82654 -0.00018 0.08116 -0.00164 0.08039 0.90692 D38 -1.15861 0.00013 0.06556 -0.00074 0.06482 -1.09379 D39 2.99274 -0.00007 0.07905 -0.00241 0.07716 3.06990 D40 1.00760 0.00024 0.06344 -0.00151 0.06159 1.06919 D41 -1.28756 -0.00018 0.08266 -0.00260 0.08013 -1.20743 D42 3.01048 0.00013 0.06705 -0.00169 0.06456 3.07504 D43 0.85034 -0.00033 -0.26925 0.00148 -0.26645 0.58389 D44 2.96202 0.00001 -0.26132 0.00250 -0.25755 2.70447 D45 -1.30535 -0.00021 -0.27075 0.00236 -0.26886 -1.57421 D46 -1.08072 0.00010 0.11200 -0.00089 0.10816 -0.97256 D47 0.86796 0.00023 0.11643 -0.00081 0.11488 0.98285 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.343348 0.001800 NO RMS Displacement 0.105418 0.001200 NO Predicted change in Energy=-1.505769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472807 -0.774128 -0.357446 2 6 0 -2.190384 -1.319006 -0.328686 3 6 0 -1.060688 -0.491697 -0.185544 4 6 0 -1.234188 0.899650 -0.076430 5 6 0 -2.532533 1.437927 -0.109795 6 6 0 -3.645738 0.609946 -0.245578 7 1 0 0.294935 -2.094818 -0.676815 8 1 0 -4.338937 -1.424355 -0.469757 9 1 0 -2.061308 -2.396103 -0.421025 10 6 0 0.284519 -1.126158 -0.142387 11 6 0 -0.099797 1.879195 0.061026 12 1 0 -2.672480 2.515819 -0.030764 13 1 0 -4.645666 1.038940 -0.268552 14 1 0 -0.139637 2.407053 1.038189 15 8 0 1.217650 1.324229 0.064310 16 8 0 1.246483 0.173923 -2.258311 17 16 0 1.572154 -0.042178 -0.849579 18 1 0 -0.123501 2.624281 -0.763578 19 1 0 0.568523 -1.346528 0.906475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393675 0.000000 3 C 2.434674 1.407531 0.000000 4 C 2.809256 2.429069 1.406362 0.000000 5 C 2.416327 2.786693 2.428068 1.405900 0.000000 6 C 1.399314 2.417812 2.810642 2.434772 1.393993 7 H 4.005259 2.626764 2.156167 3.415482 4.560304 8 H 1.088847 2.155755 3.420168 3.898098 3.403722 9 H 2.151087 1.088727 2.164129 3.415386 3.875398 10 C 3.779905 2.489386 1.487946 2.532729 3.809380 11 C 4.311896 3.840693 2.570066 1.505074 2.478326 12 H 3.401617 3.876475 3.415697 2.163972 1.089808 13 H 2.161184 3.404693 3.898950 3.419722 2.156323 14 H 4.814326 4.467373 3.278507 2.170871 2.825424 15 O 5.155712 4.330800 2.924181 2.492305 3.755943 16 O 5.175306 4.214777 3.172137 3.382457 4.527117 17 S 5.121483 4.007282 2.752248 3.059470 4.425658 18 H 4.788735 4.473326 3.304809 2.163366 2.763748 19 H 4.272878 3.022903 2.139524 3.043218 4.289818 6 7 8 9 10 6 C 0.000000 7 H 4.799022 0.000000 8 H 2.160824 4.686701 0.000000 9 H 3.402577 2.389159 2.476745 0.000000 10 C 4.297863 1.106356 4.644614 2.682033 0.000000 11 C 3.778717 4.061158 5.400508 4.728433 3.036647 12 H 2.150751 5.520952 4.300554 4.965160 4.692579 13 H 1.088311 5.864867 2.490459 4.301358 5.386121 14 H 4.143718 4.837038 5.881131 5.375168 3.749300 15 O 4.925319 3.618086 6.222186 4.982769 2.630181 16 O 5.308016 2.924681 6.078679 4.574072 2.663216 17 S 5.293060 2.423730 6.082407 4.350479 1.825688 18 H 4.090480 4.738408 5.852152 5.392281 3.823369 19 H 4.786962 1.772455 5.097375 3.127278 1.108752 11 12 13 14 15 11 C 0.000000 12 H 2.651870 0.000000 13 H 4.634607 2.476122 0.000000 14 H 1.111336 2.751324 4.887085 0.000000 15 O 1.429568 4.069648 5.879682 1.990772 0.000000 16 O 3.178010 5.079834 6.278919 4.216054 2.592027 17 S 2.704866 5.023020 6.337799 3.534491 1.681646 18 H 1.111615 2.654444 4.817503 1.814886 2.043091 19 H 3.400989 5.128375 5.853111 3.822068 2.874639 16 17 18 19 16 O 0.000000 17 S 1.461947 0.000000 18 H 3.180462 3.161115 0.000000 19 H 3.575929 2.406726 4.362946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917613 -0.878366 0.145892 2 6 0 1.684384 -1.440179 -0.179442 3 6 0 0.542500 -0.630878 -0.328690 4 6 0 0.652566 0.758508 -0.140687 5 6 0 1.901240 1.313359 0.190234 6 6 0 3.027909 0.504427 0.329739 7 1 0 -0.778461 -2.334652 -0.364372 8 1 0 3.793604 -1.514972 0.259740 9 1 0 1.603236 -2.517183 -0.316565 10 6 0 -0.745781 -1.279252 -0.694653 11 6 0 -0.503181 1.715711 -0.255827 12 1 0 1.991198 2.388786 0.342048 13 1 0 3.989172 0.946433 0.584738 14 1 0 -0.354153 2.427891 -1.095861 15 8 0 -1.774086 1.138037 -0.563657 16 8 0 -2.068988 -0.450770 1.462998 17 16 0 -2.178759 -0.391415 0.006387 18 1 0 -0.638097 2.282648 0.690782 19 1 0 -0.865264 -1.294419 -1.796844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0833004 0.7514802 0.6282619 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 343.3879622479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.014714 -0.005467 -0.000542 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778234221954E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083793 -0.000356889 -0.000017041 2 6 -0.000111737 -0.000023880 -0.000011868 3 6 -0.000345177 0.000956764 -0.000159092 4 6 0.000879695 -0.000994515 0.000359739 5 6 0.000025392 0.000181255 0.000016664 6 6 -0.000011814 0.000384201 0.000034041 7 1 0.000100206 -0.000138276 -0.000015101 8 1 -0.000023386 -0.000002148 0.000008175 9 1 0.000009223 -0.000048364 0.000007593 10 6 0.000508641 0.000563129 0.000226188 11 6 0.000586533 -0.000642403 -0.001128807 12 1 0.000009768 0.000041541 -0.000027603 13 1 -0.000018011 0.000012262 -0.000012369 14 1 0.000181875 0.000003710 0.000034298 15 8 -0.001101917 -0.000589218 0.001096514 16 8 -0.000032422 -0.000159280 -0.000064661 17 16 -0.000414712 0.000845738 -0.000345520 18 1 -0.000153293 0.000041774 -0.000035480 19 1 -0.000005071 -0.000075401 0.000034329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128807 RMS 0.000415595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240004 RMS 0.000234560 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 30 31 DE= 1.58D-04 DEPred=-1.51D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 8.13D-01 DXMaxT set to 7.79D-01 ITU= -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00035 0.00132 0.00892 0.01472 0.01651 Eigenvalues --- 0.02050 0.02086 0.02101 0.02117 0.02120 Eigenvalues --- 0.02138 0.04479 0.05702 0.05883 0.06505 Eigenvalues --- 0.07218 0.08954 0.10152 0.10534 0.11986 Eigenvalues --- 0.12785 0.15737 0.15970 0.16001 0.16025 Eigenvalues --- 0.17410 0.19446 0.21563 0.21999 0.22849 Eigenvalues --- 0.23397 0.24628 0.25506 0.32095 0.32251 Eigenvalues --- 0.32607 0.33203 0.33967 0.34902 0.34929 Eigenvalues --- 0.34993 0.35105 0.36024 0.41357 0.42254 Eigenvalues --- 0.44846 0.45583 0.46367 0.54513 0.58477 Eigenvalues --- 0.70998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.51495436D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23556 0.60791 -1.79126 0.63712 0.31068 Iteration 1 RMS(Cart)= 0.01195122 RMS(Int)= 0.00147966 Iteration 2 RMS(Cart)= 0.00012593 RMS(Int)= 0.00147610 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00147610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 0.00012 0.00026 -0.00007 -0.00019 2.63347 R2 2.64432 0.00034 0.00067 0.00032 0.00038 2.64470 R3 2.05762 0.00002 -0.00005 0.00002 -0.00003 2.05759 R4 2.65985 0.00024 0.00008 0.00014 0.00045 2.66029 R5 2.05740 0.00005 0.00004 0.00001 0.00005 2.05744 R6 2.65764 -0.00105 -0.00061 -0.00114 -0.00094 2.65670 R7 2.81181 0.00019 0.00181 -0.00018 0.00061 2.81242 R8 2.65677 0.00007 -0.00018 0.00013 0.00034 2.65710 R9 2.84418 -0.00069 -0.00083 -0.00048 -0.00010 2.84408 R10 2.63427 -0.00003 0.00005 -0.00009 -0.00026 2.63400 R11 2.05944 0.00004 0.00003 -0.00001 0.00003 2.05946 R12 2.05661 0.00002 -0.00004 0.00003 -0.00001 2.05660 R13 2.09071 0.00013 0.00041 -0.00003 0.00038 2.09109 R14 3.45005 -0.00031 0.00125 -0.00089 -0.00067 3.44938 R15 2.09524 0.00005 0.00017 -0.00014 0.00004 2.09527 R16 2.10012 0.00003 0.00016 0.00005 0.00021 2.10033 R17 2.70149 -0.00124 -0.00195 -0.00022 -0.00113 2.70037 R18 2.10065 0.00006 0.00000 0.00010 0.00010 2.10075 R19 3.17785 -0.00056 0.00004 0.00149 0.00141 3.17926 R20 2.76268 0.00005 0.00000 0.00040 0.00040 2.76308 A1 2.09298 -0.00014 0.00030 -0.00017 -0.00012 2.09286 A2 2.09510 0.00008 -0.00021 0.00029 0.00020 2.09531 A3 2.09510 0.00006 -0.00008 -0.00012 -0.00008 2.09502 A4 2.10696 -0.00003 -0.00049 0.00008 0.00021 2.10716 A5 2.08763 0.00002 0.00016 0.00014 0.00000 2.08763 A6 2.08859 0.00001 0.00032 -0.00022 -0.00020 2.08839 A7 2.08331 0.00008 -0.00018 0.00006 -0.00023 2.08308 A8 2.06910 0.00031 0.00181 -0.00047 -0.00122 2.06788 A9 2.13073 -0.00039 -0.00166 0.00039 0.00144 2.13217 A10 2.08389 0.00023 0.00121 0.00017 0.00028 2.08416 A11 2.16275 0.00023 -0.00472 0.00026 0.00058 2.16333 A12 2.03648 -0.00046 0.00335 -0.00043 -0.00088 2.03561 A13 2.10875 -0.00002 -0.00094 0.00002 0.00001 2.10877 A14 2.08927 0.00000 0.00052 -0.00019 -0.00013 2.08914 A15 2.08516 0.00002 0.00041 0.00017 0.00011 2.08528 A16 2.09046 -0.00011 0.00009 -0.00015 -0.00014 2.09032 A17 2.09642 0.00006 0.00004 -0.00014 -0.00006 2.09636 A18 2.09630 0.00005 -0.00013 0.00029 0.00020 2.09649 A19 1.94747 0.00004 0.00013 -0.00069 -0.00110 1.94637 A20 1.95328 -0.00006 0.00079 0.00047 0.00296 1.95624 A21 1.92172 0.00007 -0.00104 0.00055 -0.00086 1.92086 A22 1.90296 -0.00004 0.00025 -0.00035 -0.00106 1.90190 A23 1.85514 -0.00006 0.00003 -0.00015 0.00011 1.85525 A24 1.87946 0.00006 -0.00026 0.00017 -0.00018 1.87928 A25 1.94165 -0.00008 0.00254 0.00026 0.00086 1.94250 A26 2.02879 0.00020 -0.01005 -0.00020 -0.00263 2.02617 A27 1.93094 0.00001 0.00133 -0.00014 -0.00034 1.93060 A28 1.78790 -0.00026 0.00075 0.00051 -0.00099 1.78692 A29 1.91041 0.00001 -0.00034 -0.00053 -0.00039 1.91002 A30 1.85622 0.00011 0.00602 0.00010 0.00360 1.85982 A31 2.10419 -0.00017 -0.01187 -0.00046 -0.00555 2.09864 A32 1.69436 -0.00020 -0.00481 -0.00014 -0.00119 1.69317 A33 1.87959 0.00008 -0.00105 0.00097 0.00034 1.87993 A34 1.93542 0.00028 0.00091 -0.00164 -0.00155 1.93387 D1 0.00193 0.00001 0.00022 -0.00017 -0.00001 0.00192 D2 -3.13639 0.00000 0.00039 -0.00059 -0.00019 -3.13658 D3 3.14040 0.00000 -0.00017 0.00020 -0.00003 3.14037 D4 0.00208 -0.00001 0.00000 -0.00022 -0.00021 0.00187 D5 0.00335 -0.00002 -0.00002 -0.00088 -0.00094 0.00241 D6 3.14063 -0.00002 -0.00026 -0.00034 -0.00056 3.14007 D7 -3.13512 -0.00001 0.00038 -0.00125 -0.00093 -3.13605 D8 0.00216 -0.00001 0.00014 -0.00071 -0.00054 0.00162 D9 -0.00465 0.00001 -0.00022 0.00160 0.00154 -0.00312 D10 3.12740 -0.00001 0.00086 -0.00081 0.00007 3.12747 D11 3.13367 0.00002 -0.00039 0.00202 0.00171 3.13538 D12 -0.01746 0.00000 0.00069 -0.00039 0.00025 -0.01721 D13 0.00209 -0.00003 0.00001 -0.00197 -0.00208 0.00001 D14 -3.12636 -0.00001 0.00209 -0.00261 -0.00092 -3.12729 D15 -3.12961 -0.00001 -0.00103 0.00054 -0.00055 -3.13015 D16 0.02512 0.00001 0.00105 -0.00010 0.00061 0.02573 D17 0.45977 0.00003 0.01252 0.00443 0.01656 0.47634 D18 2.59759 -0.00003 0.01352 0.00381 0.01653 2.61412 D19 -1.59586 0.00004 0.01294 0.00469 0.01766 -1.57820 D20 -2.69163 0.00002 0.01357 0.00194 0.01505 -2.67659 D21 -0.55382 -0.00005 0.01457 0.00132 0.01501 -0.53881 D22 1.53592 0.00002 0.01399 0.00220 0.01615 1.55207 D23 0.00317 0.00002 0.00020 0.00095 0.00115 0.00432 D24 -3.13617 0.00003 0.00003 0.00115 0.00111 -3.13507 D25 3.13257 0.00001 -0.00184 0.00154 0.00008 3.13265 D26 -0.00678 0.00001 -0.00201 0.00175 0.00004 -0.00674 D27 -2.02642 0.00008 -0.01991 -0.00269 -0.02321 -2.04963 D28 0.01042 -0.00019 -0.02379 -0.00197 -0.02565 -0.01523 D29 2.12932 0.00011 -0.02213 -0.00210 -0.02306 2.10626 D30 1.12798 0.00009 -0.01788 -0.00332 -0.02209 1.10590 D31 -3.11836 -0.00018 -0.02177 -0.00259 -0.02453 3.14029 D32 -0.99947 0.00013 -0.02011 -0.00272 -0.02194 -1.02141 D33 -0.00593 0.00000 -0.00020 0.00049 0.00037 -0.00555 D34 3.13998 0.00000 0.00005 -0.00005 -0.00001 3.13997 D35 3.13343 -0.00001 -0.00003 0.00028 0.00042 3.13384 D36 -0.00385 -0.00001 0.00022 -0.00026 0.00003 -0.00382 D37 0.90692 0.00022 -0.00759 -0.00122 -0.00811 0.89881 D38 -1.09379 -0.00002 -0.00638 0.00035 -0.00604 -1.09983 D39 3.06990 0.00020 -0.00664 -0.00203 -0.00825 3.06165 D40 1.06919 -0.00004 -0.00542 -0.00046 -0.00618 1.06301 D41 -1.20743 0.00014 -0.00657 -0.00230 -0.00876 -1.21619 D42 3.07504 -0.00010 -0.00535 -0.00073 -0.00669 3.06835 D43 0.58389 0.00046 0.02870 0.00201 0.03193 0.61581 D44 2.70447 0.00028 0.02713 0.00259 0.03082 2.73529 D45 -1.57421 0.00022 0.02943 0.00225 0.03133 -1.54288 D46 -0.97256 -0.00039 -0.01251 -0.00051 -0.01542 -0.98797 D47 0.98285 -0.00031 -0.01544 0.00003 -0.01603 0.96682 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.041303 0.001800 NO RMS Displacement 0.011967 0.001200 NO Predicted change in Energy=-3.648821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474247 -0.774558 -0.351510 2 6 0 -2.191795 -1.319286 -0.326429 3 6 0 -1.061299 -0.491817 -0.188297 4 6 0 -1.234591 0.899012 -0.078653 5 6 0 -2.533066 1.437625 -0.108947 6 6 0 -3.646730 0.609873 -0.240891 7 1 0 0.293733 -2.089446 -0.697246 8 1 0 -4.340838 -1.424798 -0.459968 9 1 0 -2.062983 -2.396542 -0.417578 10 6 0 0.283485 -1.128188 -0.149205 11 6 0 -0.100513 1.879376 0.054913 12 1 0 -2.672415 2.515649 -0.030473 13 1 0 -4.646693 1.038890 -0.261518 14 1 0 -0.150254 2.424884 1.022005 15 8 0 1.213830 1.319475 0.086166 16 8 0 1.264534 0.189691 -2.245497 17 16 0 1.577982 -0.039808 -0.835892 18 1 0 -0.113878 2.609867 -0.782948 19 1 0 0.562340 -1.363906 0.897719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393572 0.000000 3 C 2.434933 1.407767 0.000000 4 C 2.809154 2.428678 1.405866 0.000000 5 C 2.416281 2.786453 2.427991 1.406079 0.000000 6 C 1.399513 2.417810 2.810861 2.434818 1.393855 7 H 4.005763 2.628403 2.155820 3.413109 4.558192 8 H 1.088832 2.155772 3.420473 3.897982 3.403633 9 H 2.151014 1.088752 2.164236 3.414935 3.875186 10 C 3.779753 2.488963 1.488268 2.533589 3.810246 11 C 4.311686 3.840615 2.569984 1.505021 2.477763 12 H 3.401685 3.876250 3.415473 2.164064 1.089822 13 H 2.161324 3.404664 3.899164 3.419861 2.156314 14 H 4.813721 4.472692 3.286637 2.171525 2.816296 15 O 5.153116 4.327999 2.921013 2.489723 3.753832 16 O 5.193554 4.231553 3.178997 3.382894 4.532543 17 S 5.128304 4.013457 2.754904 3.060288 4.428540 18 H 4.788794 4.468153 3.297220 2.163112 2.771443 19 H 4.266374 3.014264 2.139199 3.050092 4.294588 6 7 8 9 10 6 C 0.000000 7 H 4.798107 0.000000 8 H 2.160941 4.687996 0.000000 9 H 3.402646 2.393039 2.476834 0.000000 10 C 4.298355 1.106558 4.644235 2.680794 0.000000 11 C 3.778200 4.058660 5.400280 4.728426 3.038842 12 H 2.150709 5.518108 4.300607 4.964964 4.693505 13 H 1.088305 5.863801 2.490519 4.301407 5.386604 14 H 4.136970 4.850992 5.880246 5.383036 3.766190 15 O 4.922961 3.616774 6.219616 4.979964 2.629067 16 O 5.321232 2.921302 6.100400 4.593720 2.663401 17 S 5.298465 2.422712 6.090316 4.357271 1.825331 18 H 4.095710 4.717736 5.852352 5.384852 3.812163 19 H 4.786283 1.772702 5.088043 3.112663 1.108771 11 12 13 14 15 11 C 0.000000 12 H 2.650814 0.000000 13 H 4.634038 2.476283 0.000000 14 H 1.111449 2.734455 4.877128 0.000000 15 O 1.428972 4.067841 5.877529 1.989585 0.000000 16 O 3.163902 5.080942 6.292846 4.204079 2.591454 17 S 2.700768 5.024433 6.343507 3.537413 1.682393 18 H 1.111669 2.668559 4.825585 1.814771 2.045307 19 H 3.415929 5.135769 5.852460 3.857223 2.878122 16 17 18 19 16 O 0.000000 17 S 1.462158 0.000000 18 H 3.145842 3.144196 0.000000 19 H 3.575828 2.406278 4.367240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922252 -0.875457 0.143920 2 6 0 1.688749 -1.440374 -0.174484 3 6 0 0.544160 -0.633801 -0.319953 4 6 0 0.652636 0.755883 -0.137007 5 6 0 1.901588 1.314233 0.187680 6 6 0 3.030426 0.508123 0.324586 7 1 0 -0.776931 -2.337377 -0.330393 8 1 0 3.800182 -1.509867 0.254907 9 1 0 1.609203 -2.517810 -0.309336 10 6 0 -0.743833 -1.287554 -0.678596 11 6 0 -0.504736 1.711340 -0.249604 12 1 0 1.989726 2.390236 0.336547 13 1 0 3.991831 0.952588 0.574704 14 1 0 -0.350310 2.436727 -1.077424 15 8 0 -1.768041 1.131865 -0.581618 16 8 0 -2.082370 -0.433331 1.459703 17 16 0 -2.181151 -0.391213 0.001494 18 1 0 -0.650389 2.263826 0.703995 19 1 0 -0.859051 -1.321538 -1.780841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0897436 0.7500760 0.6272253 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 343.3776140103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002306 0.000591 -0.000063 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628920413E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057230 -0.000274566 -0.000021679 2 6 -0.000103880 -0.000035698 -0.000027707 3 6 -0.000258219 0.000659462 -0.000118049 4 6 0.000640040 -0.000687666 0.000379693 5 6 -0.000013485 0.000150095 0.000018623 6 6 -0.000009004 0.000297861 0.000029887 7 1 0.000071662 -0.000132918 0.000017417 8 1 -0.000017274 -0.000002523 0.000006288 9 1 0.000004206 -0.000034206 -0.000005364 10 6 0.000420724 0.000452076 0.000095805 11 6 0.000494633 -0.000467478 -0.000981958 12 1 0.000007942 0.000030047 -0.000014419 13 1 -0.000013851 0.000009128 -0.000011952 14 1 0.000149189 -0.000003970 0.000008613 15 8 -0.000836619 -0.000494706 0.000925285 16 8 -0.000034247 -0.000131269 -0.000040876 17 16 -0.000349648 0.000728394 -0.000268597 18 1 -0.000106902 0.000006119 -0.000040407 19 1 0.000011960 -0.000068182 0.000049398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981958 RMS 0.000329266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955700 RMS 0.000181119 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 31 32 DE= -3.95D-05 DEPred=-3.65D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.3109D+00 2.8051D-01 Trust test= 1.08D+00 RLast= 9.35D-02 DXMaxT set to 7.79D-01 ITU= 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00015 0.00244 0.00858 0.01438 0.01633 Eigenvalues --- 0.02045 0.02080 0.02101 0.02118 0.02119 Eigenvalues --- 0.02137 0.04301 0.05574 0.05788 0.06336 Eigenvalues --- 0.07217 0.08911 0.10157 0.10334 0.11982 Eigenvalues --- 0.12772 0.15803 0.15972 0.16001 0.16026 Eigenvalues --- 0.17522 0.19285 0.21530 0.21991 0.22353 Eigenvalues --- 0.22865 0.24612 0.25510 0.31967 0.32349 Eigenvalues --- 0.32814 0.33172 0.33967 0.34910 0.34930 Eigenvalues --- 0.34993 0.35103 0.36149 0.41190 0.42051 Eigenvalues --- 0.44787 0.45586 0.46319 0.53936 0.57753 Eigenvalues --- 0.69657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.71010491D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00622 0.30875 0.68503 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08395019 RMS(Int)= 0.00497589 Iteration 2 RMS(Cart)= 0.00609059 RMS(Int)= 0.00015027 Iteration 3 RMS(Cart)= 0.00002269 RMS(Int)= 0.00014897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 0.00009 0.00031 -0.00059 -0.00024 2.63323 R2 2.64470 0.00028 -0.00014 0.00134 0.00127 2.64597 R3 2.05759 0.00001 -0.00018 0.00001 -0.00016 2.05743 R4 2.66029 0.00021 0.00054 0.00112 0.00162 2.66191 R5 2.05744 0.00003 0.00010 0.00006 0.00016 2.05760 R6 2.65670 -0.00072 -0.00142 -0.00104 -0.00258 2.65412 R7 2.81242 0.00017 0.00245 0.00132 0.00379 2.81621 R8 2.65710 0.00008 -0.00084 0.00135 0.00047 2.65757 R9 2.84408 -0.00050 0.00131 -0.00083 0.00042 2.84450 R10 2.63400 -0.00002 0.00014 -0.00063 -0.00046 2.63355 R11 2.05946 0.00003 0.00013 0.00010 0.00023 2.05969 R12 2.05660 0.00002 -0.00015 0.00004 -0.00011 2.05648 R13 2.09109 0.00011 0.00161 0.00040 0.00201 2.09310 R14 3.44938 -0.00025 -0.00046 -0.00169 -0.00211 3.44726 R15 2.09527 0.00006 0.00133 -0.00016 0.00117 2.09645 R16 2.10033 0.00000 -0.00034 0.00046 0.00012 2.10045 R17 2.70037 -0.00096 -0.00325 -0.00170 -0.00498 2.69538 R18 2.10075 0.00004 -0.00047 0.00042 -0.00005 2.10070 R19 3.17926 -0.00047 0.00715 0.00128 0.00849 3.18775 R20 2.76308 0.00003 -0.00018 0.00173 0.00156 2.76463 A1 2.09286 -0.00009 -0.00010 -0.00005 -0.00012 2.09274 A2 2.09531 0.00006 -0.00048 0.00048 -0.00001 2.09529 A3 2.09502 0.00004 0.00058 -0.00043 0.00014 2.09516 A4 2.10716 -0.00003 0.00084 0.00037 0.00113 2.10829 A5 2.08763 0.00002 -0.00122 0.00034 -0.00084 2.08679 A6 2.08839 0.00002 0.00038 -0.00071 -0.00028 2.08810 A7 2.08308 0.00005 -0.00172 -0.00050 -0.00216 2.08092 A8 2.06788 0.00026 -0.00503 -0.00329 -0.00795 2.05993 A9 2.13217 -0.00031 0.00660 0.00379 0.00999 2.14216 A10 2.08416 0.00017 0.00170 0.00050 0.00230 2.08646 A11 2.16333 0.00016 -0.00388 0.00127 -0.00310 2.16023 A12 2.03561 -0.00033 0.00189 -0.00178 0.00053 2.03613 A13 2.10877 -0.00002 -0.00009 -0.00013 -0.00032 2.10845 A14 2.08914 0.00000 -0.00008 -0.00014 -0.00017 2.08897 A15 2.08528 0.00002 0.00017 0.00026 0.00048 2.08576 A16 2.09032 -0.00007 -0.00065 -0.00019 -0.00082 2.08950 A17 2.09636 0.00004 0.00084 -0.00035 0.00048 2.09684 A18 2.09649 0.00003 -0.00019 0.00054 0.00035 2.09684 A19 1.94637 0.00002 -0.00500 -0.00256 -0.00743 1.93894 A20 1.95624 -0.00006 0.01461 0.00703 0.02126 1.97750 A21 1.92086 0.00006 -0.00486 -0.00143 -0.00622 1.91464 A22 1.90190 0.00000 -0.00186 -0.00262 -0.00428 1.89761 A23 1.85525 -0.00006 0.00200 -0.00034 0.00161 1.85686 A24 1.87928 0.00003 -0.00562 -0.00042 -0.00600 1.87328 A25 1.94250 -0.00007 0.00437 0.00245 0.00701 1.94952 A26 2.02617 0.00018 -0.01592 -0.00503 -0.02154 2.00462 A27 1.93060 0.00001 -0.00267 -0.00071 -0.00328 1.92732 A28 1.78692 -0.00024 -0.00258 -0.00058 -0.00294 1.78398 A29 1.91002 0.00002 0.00207 -0.00161 0.00042 1.91044 A30 1.85982 0.00009 0.01573 0.00562 0.02152 1.88134 A31 2.09864 -0.00018 -0.02949 -0.00812 -0.03815 2.06049 A32 1.69317 -0.00011 -0.00436 0.00056 -0.00430 1.68886 A33 1.87993 0.00005 -0.00027 0.00008 -0.00020 1.87973 A34 1.93387 0.00022 -0.00624 -0.00529 -0.01143 1.92245 D1 0.00192 0.00001 -0.00240 -0.00033 -0.00273 -0.00081 D2 -3.13658 0.00001 -0.00267 -0.00026 -0.00294 -3.13952 D3 3.14037 0.00000 -0.00192 0.00026 -0.00166 3.13872 D4 0.00187 0.00000 -0.00220 0.00033 -0.00187 0.00000 D5 0.00241 -0.00001 0.00199 -0.00098 0.00102 0.00343 D6 3.14007 -0.00001 0.00295 -0.00156 0.00140 3.14147 D7 -3.13605 0.00000 0.00152 -0.00157 -0.00005 -3.13610 D8 0.00162 -0.00001 0.00248 -0.00215 0.00033 0.00195 D9 -0.00312 0.00000 -0.00058 0.00238 0.00178 -0.00134 D10 3.12747 0.00000 -0.00911 0.00246 -0.00668 3.12079 D11 3.13538 0.00000 -0.00031 0.00231 0.00200 3.13738 D12 -0.01721 0.00000 -0.00884 0.00239 -0.00647 -0.02368 D13 0.00001 -0.00001 0.00391 -0.00310 0.00084 0.00085 D14 -3.12729 0.00002 0.01796 -0.00195 0.01609 -3.11120 D15 -3.13015 -0.00001 0.01296 -0.00314 0.00985 -3.12031 D16 0.02573 0.00002 0.02700 -0.00198 0.02509 0.05083 D17 0.47634 0.00001 0.06862 0.03509 0.10379 0.58012 D18 2.61412 -0.00002 0.07314 0.03491 0.10818 2.72229 D19 -1.57820 0.00002 0.07225 0.03800 0.11024 -1.46795 D20 -2.67659 0.00001 0.05970 0.03514 0.09492 -2.58167 D21 -0.53881 -0.00002 0.06422 0.03496 0.09931 -0.43950 D22 1.55207 0.00003 0.06333 0.03805 0.10138 1.65344 D23 0.00432 0.00001 -0.00436 0.00183 -0.00255 0.00178 D24 -3.13507 0.00002 -0.00509 0.00271 -0.00238 -3.13745 D25 3.13265 -0.00002 -0.01750 0.00078 -0.01676 3.11589 D26 -0.00674 -0.00001 -0.01824 0.00167 -0.01659 -0.02333 D27 -2.04963 0.00004 -0.13068 -0.04400 -0.17463 -2.22425 D28 -0.01523 -0.00020 -0.14154 -0.04636 -0.18786 -0.20309 D29 2.10626 0.00006 -0.13446 -0.04314 -0.17769 1.92857 D30 1.10590 0.00007 -0.11700 -0.04289 -0.15980 0.94610 D31 3.14029 -0.00017 -0.12786 -0.04525 -0.17303 2.96726 D32 -1.02141 0.00009 -0.12078 -0.04203 -0.16286 -1.18427 D33 -0.00555 0.00000 0.00139 0.00023 0.00162 -0.00393 D34 3.13997 0.00000 0.00043 0.00080 0.00124 3.14121 D35 3.13384 -0.00001 0.00213 -0.00065 0.00146 3.13530 D36 -0.00382 -0.00001 0.00116 -0.00008 0.00107 -0.00275 D37 0.89881 0.00019 -0.04701 -0.02322 -0.07032 0.82849 D38 -1.09983 -0.00002 -0.03840 -0.01773 -0.05613 -1.15596 D39 3.06165 0.00018 -0.04466 -0.02355 -0.06828 2.99337 D40 1.06301 -0.00003 -0.03605 -0.01806 -0.05409 1.00892 D41 -1.21619 0.00012 -0.04619 -0.02551 -0.07169 -1.28789 D42 3.06835 -0.00008 -0.03758 -0.02001 -0.05750 3.01085 D43 0.61581 0.00040 0.15080 0.05544 0.20608 0.82189 D44 2.73529 0.00024 0.14580 0.05528 0.20097 2.93626 D45 -1.54288 0.00019 0.15304 0.05538 0.20844 -1.33444 D46 -0.98797 -0.00033 -0.05877 -0.02207 -0.08061 -1.06858 D47 0.96682 -0.00026 -0.06277 -0.02324 -0.08597 0.88085 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.266953 0.001800 NO RMS Displacement 0.084466 0.001200 NO Predicted change in Energy=-1.839957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483940 -0.776429 -0.318628 2 6 0 -2.200304 -1.318599 -0.322410 3 6 0 -1.067070 -0.489930 -0.207029 4 6 0 -1.242012 0.898607 -0.088774 5 6 0 -2.541551 1.436143 -0.086540 6 6 0 -3.656717 0.607814 -0.198058 7 1 0 0.287695 -2.044740 -0.825912 8 1 0 -4.351270 -1.427987 -0.411234 9 1 0 -2.072300 -2.395615 -0.418418 10 6 0 0.275116 -1.137381 -0.190803 11 6 0 -0.104766 1.880510 0.002297 12 1 0 -2.679887 2.513704 0.001196 13 1 0 -4.657463 1.035333 -0.194783 14 1 0 -0.210398 2.551227 0.882319 15 8 0 1.177078 1.294642 0.221532 16 8 0 1.404539 0.276437 -2.144376 17 16 0 1.618528 -0.026964 -0.729289 18 1 0 -0.044872 2.491850 -0.924213 19 1 0 0.516198 -1.472629 0.838876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436349 1.408625 0.000000 4 C 2.807992 2.426708 1.404502 0.000000 5 C 2.416079 2.785801 2.428656 1.406325 0.000000 6 C 1.400186 2.418196 2.812720 2.434605 1.393614 7 H 4.011381 2.640252 2.153099 3.398039 4.546190 8 H 1.088745 2.155577 3.421640 3.896731 3.403491 9 H 2.150453 1.088837 2.164904 3.413202 3.874624 10 C 3.778508 2.485530 1.490275 2.541129 3.816740 11 C 4.310583 3.838099 2.566872 1.505242 2.478563 12 H 3.402024 3.875728 3.415604 2.164281 1.089941 13 H 2.162170 3.405131 3.900962 3.419830 2.156259 14 H 4.819922 4.515158 3.342036 2.176787 2.759778 15 O 5.128956 4.304835 2.899062 2.470856 3.734050 16 O 5.323449 4.342648 3.232566 3.408347 4.599047 17 S 5.173540 4.051832 2.774803 3.074026 4.456463 18 H 4.782841 4.419001 3.232685 2.160909 2.837185 19 H 4.222039 2.958326 2.136903 3.094285 4.320553 6 7 8 9 10 6 C 0.000000 7 H 4.794646 0.000000 8 H 2.161559 4.698121 0.000000 9 H 3.402870 2.420484 2.475896 0.000000 10 C 4.301752 1.107620 4.640742 2.673074 0.000000 11 C 3.778392 4.030824 5.399070 4.725826 3.047829 12 H 2.150887 5.501823 4.301227 4.964539 4.700992 13 H 1.088245 5.860014 2.491697 4.301684 5.389902 14 H 4.101363 4.928394 5.886786 5.443331 3.872099 15 O 4.900343 3.611040 6.194815 4.958426 2.626460 16 O 5.432704 2.893708 6.248054 4.712452 2.662879 17 S 5.339790 2.419064 6.140238 4.396517 1.824212 18 H 4.137912 4.549825 5.845796 5.315413 3.716396 19 H 4.776683 1.775118 5.025636 3.022088 1.109392 11 12 13 14 15 11 C 0.000000 12 H 2.651826 0.000000 13 H 4.634675 2.476852 0.000000 14 H 1.111513 2.622244 4.820215 0.000000 15 O 1.426335 4.051029 5.855120 1.985129 0.000000 16 O 3.075590 5.127512 6.412855 4.116258 2.585730 17 S 2.672717 5.046283 6.387663 3.548144 1.686885 18 H 1.111641 2.792877 4.891779 1.815072 2.058932 19 H 3.511268 5.177598 5.841669 4.089163 2.911300 16 17 18 19 16 O 0.000000 17 S 1.462981 0.000000 18 H 2.915072 3.024785 0.000000 19 H 3.570459 2.400879 4.374972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950123 -0.862962 0.134368 2 6 0 1.712150 -1.443317 -0.134506 3 6 0 0.555424 -0.649309 -0.260053 4 6 0 0.659768 0.743180 -0.109354 5 6 0 1.913559 1.319281 0.162429 6 6 0 3.052885 0.525647 0.281761 7 1 0 -0.771574 -2.338685 -0.115407 8 1 0 3.835924 -1.488472 0.231630 9 1 0 1.638269 -2.523893 -0.246152 10 6 0 -0.731508 -1.331662 -0.574886 11 6 0 -0.513379 1.683257 -0.185084 12 1 0 1.996556 2.399274 0.283668 13 1 0 4.017782 0.982912 0.491903 14 1 0 -0.335018 2.505338 -0.911605 15 8 0 -1.717918 1.100313 -0.678735 16 8 0 -2.189081 -0.336214 1.418977 17 16 0 -2.198376 -0.386537 -0.043109 18 1 0 -0.730241 2.114536 0.816272 19 1 0 -0.815822 -1.483910 -1.670542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1373452 0.7400364 0.6187755 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 343.2545250543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012191 0.004474 0.000471 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779997613589E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078223 0.000129536 0.000039330 2 6 -0.000167928 -0.000030117 0.000005653 3 6 0.000105584 -0.000311463 -0.000000778 4 6 -0.000112194 0.000236461 0.000057760 5 6 -0.000122089 -0.000032668 -0.000014930 6 6 0.000091581 -0.000107216 -0.000047477 7 1 0.000030404 -0.000053006 0.000125208 8 1 -0.000035506 0.000028869 0.000014804 9 1 0.000015541 0.000013671 -0.000004651 10 6 0.000184944 0.000209519 -0.000300315 11 6 -0.000509690 0.000150733 0.000204277 12 1 0.000029142 -0.000069629 -0.000023222 13 1 -0.000015874 -0.000053196 0.000007491 14 1 0.000074295 0.000006199 -0.000152810 15 8 0.000578887 0.000259457 -0.000025665 16 8 -0.000081999 0.000227209 -0.000440164 17 16 -0.000162919 -0.000553594 0.000615094 18 1 0.000110886 0.000138140 -0.000043728 19 1 -0.000091288 -0.000188903 -0.000015874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615094 RMS 0.000199516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484868 RMS 0.000109700 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 32 33 DE= -1.37D-04 DEPred=-1.84D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 1.3109D+00 1.9272D+00 Trust test= 7.44D-01 RLast= 6.42D-01 DXMaxT set to 1.31D+00 ITU= 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00032 0.00281 0.00853 0.01429 0.01632 Eigenvalues --- 0.02043 0.02071 0.02102 0.02117 0.02124 Eigenvalues --- 0.02138 0.04112 0.04976 0.05784 0.06201 Eigenvalues --- 0.07238 0.08944 0.10208 0.10461 0.11550 Eigenvalues --- 0.12513 0.15709 0.15965 0.16001 0.16013 Eigenvalues --- 0.17313 0.19122 0.20842 0.21982 0.22197 Eigenvalues --- 0.22905 0.24611 0.25345 0.31700 0.32351 Eigenvalues --- 0.32837 0.33313 0.33712 0.34908 0.34925 Eigenvalues --- 0.34990 0.35091 0.35970 0.41274 0.42000 Eigenvalues --- 0.44846 0.45666 0.46430 0.51352 0.56631 Eigenvalues --- 0.64744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.27439906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28406 -0.95226 1.20021 -0.16559 -0.36642 Iteration 1 RMS(Cart)= 0.00871423 RMS(Int)= 0.00049120 Iteration 2 RMS(Cart)= 0.00008565 RMS(Int)= 0.00048601 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00008 -0.00012 -0.00012 -0.00037 2.63286 R2 2.64597 -0.00018 0.00020 -0.00033 -0.00034 2.64563 R3 2.05743 0.00001 0.00005 0.00001 0.00006 2.05749 R4 2.66191 0.00008 -0.00005 0.00017 0.00019 2.66211 R5 2.05760 -0.00001 -0.00004 0.00001 -0.00004 2.05757 R6 2.65412 0.00038 0.00066 -0.00053 0.00039 2.65451 R7 2.81621 0.00000 -0.00043 0.00007 -0.00070 2.81551 R8 2.65757 0.00002 0.00018 -0.00015 0.00016 2.65773 R9 2.84450 0.00026 -0.00043 0.00016 0.00013 2.84463 R10 2.63355 -0.00004 -0.00005 -0.00016 -0.00028 2.63327 R11 2.05969 -0.00007 0.00002 -0.00018 -0.00016 2.05953 R12 2.05648 -0.00001 0.00003 -0.00002 0.00001 2.05649 R13 2.09310 -0.00003 -0.00045 0.00035 -0.00010 2.09299 R14 3.44726 -0.00014 0.00101 -0.00138 -0.00072 3.44654 R15 2.09645 0.00002 -0.00041 0.00017 -0.00024 2.09620 R16 2.10045 -0.00012 0.00004 -0.00031 -0.00027 2.10018 R17 2.69538 0.00045 0.00093 -0.00003 0.00126 2.69665 R18 2.10070 0.00012 -0.00008 0.00044 0.00036 2.10106 R19 3.18775 0.00020 -0.00262 0.00144 -0.00120 3.18655 R20 2.76463 0.00048 -0.00008 0.00065 0.00056 2.76520 A1 2.09274 0.00005 0.00016 -0.00014 -0.00006 2.09268 A2 2.09529 0.00002 0.00003 0.00031 0.00037 2.09567 A3 2.09516 -0.00007 -0.00019 -0.00017 -0.00032 2.09484 A4 2.10829 0.00000 -0.00024 0.00006 0.00002 2.10831 A5 2.08679 0.00002 0.00032 0.00002 0.00024 2.08702 A6 2.08810 -0.00002 -0.00008 -0.00008 -0.00026 2.08784 A7 2.08092 -0.00004 0.00023 0.00002 0.00022 2.08114 A8 2.05993 -0.00003 0.00077 -0.00013 -0.00021 2.05972 A9 2.14216 0.00007 -0.00096 0.00007 0.00001 2.14216 A10 2.08646 -0.00012 -0.00018 -0.00013 -0.00068 2.08578 A11 2.16023 0.00004 -0.00054 0.00042 0.00156 2.16179 A12 2.03613 0.00008 0.00077 -0.00031 -0.00081 2.03532 A13 2.10845 0.00004 -0.00013 0.00018 0.00036 2.10881 A14 2.08897 -0.00004 0.00007 -0.00024 -0.00032 2.08865 A15 2.08576 0.00000 0.00006 0.00005 -0.00004 2.08572 A16 2.08950 0.00007 0.00016 0.00001 0.00013 2.08963 A17 2.09684 -0.00009 -0.00019 -0.00026 -0.00043 2.09641 A18 2.09684 0.00002 0.00003 0.00026 0.00030 2.09714 A19 1.93894 0.00003 0.00065 -0.00028 0.00018 1.93913 A20 1.97750 -0.00008 -0.00267 0.00099 -0.00108 1.97642 A21 1.91464 -0.00001 0.00128 -0.00048 0.00067 1.91531 A22 1.89761 0.00008 0.00010 -0.00025 -0.00046 1.89715 A23 1.85686 -0.00012 0.00040 -0.00159 -0.00111 1.85575 A24 1.87328 0.00009 0.00039 0.00150 0.00184 1.87511 A25 1.94952 0.00016 -0.00084 0.00080 -0.00073 1.94878 A26 2.00462 -0.00009 0.00222 -0.00056 0.00415 2.00877 A27 1.92732 0.00008 0.00090 0.00042 0.00086 1.92818 A28 1.78398 -0.00003 0.00142 -0.00046 0.00018 1.78416 A29 1.91044 -0.00010 -0.00014 -0.00082 -0.00081 1.90963 A30 1.88134 -0.00003 -0.00371 0.00052 -0.00398 1.87736 A31 2.06049 -0.00014 0.00692 -0.00227 0.00681 2.06730 A32 1.68886 0.00028 0.00210 0.00134 0.00469 1.69355 A33 1.87973 0.00000 -0.00080 0.00018 -0.00046 1.87927 A34 1.92245 -0.00016 0.00145 -0.00198 -0.00081 1.92164 D1 -0.00081 0.00003 0.00013 0.00082 0.00093 0.00013 D2 -3.13952 0.00002 0.00041 0.00042 0.00084 -3.13869 D3 3.13872 0.00001 0.00018 0.00031 0.00047 3.13919 D4 0.00000 0.00001 0.00046 -0.00009 0.00038 0.00038 D5 0.00343 -0.00002 0.00021 -0.00155 -0.00136 0.00207 D6 3.14147 -0.00001 -0.00045 -0.00009 -0.00053 3.14094 D7 -3.13610 0.00000 0.00016 -0.00105 -0.00090 -3.13700 D8 0.00195 0.00000 -0.00050 0.00042 -0.00007 0.00188 D9 -0.00134 -0.00001 -0.00038 0.00102 0.00069 -0.00064 D10 3.12079 0.00001 0.00292 -0.00120 0.00173 3.12252 D11 3.13738 -0.00001 -0.00066 0.00142 0.00079 3.13817 D12 -0.02368 0.00002 0.00263 -0.00080 0.00183 -0.02185 D13 0.00085 -0.00001 0.00028 -0.00211 -0.00187 -0.00102 D14 -3.11120 0.00003 -0.00306 -0.00159 -0.00476 -3.11595 D15 -3.12031 -0.00004 -0.00315 0.00023 -0.00296 -3.12327 D16 0.05083 0.00001 -0.00649 0.00075 -0.00585 0.04497 D17 0.58012 -0.00002 -0.01192 0.00690 -0.00516 0.57497 D18 2.72229 0.00006 -0.01327 0.00709 -0.00642 2.71587 D19 -1.46795 0.00012 -0.01365 0.00932 -0.00432 -1.47227 D20 -2.58167 0.00001 -0.00852 0.00459 -0.00407 -2.58574 D21 -0.43950 0.00008 -0.00987 0.00478 -0.00533 -0.44483 D22 1.65344 0.00014 -0.01025 0.00701 -0.00324 1.65021 D23 0.00178 0.00002 0.00006 0.00140 0.00146 0.00324 D24 -3.13745 0.00003 0.00033 0.00085 0.00117 -3.13628 D25 3.11589 -0.00002 0.00316 0.00092 0.00419 3.12008 D26 -0.02333 -0.00002 0.00343 0.00038 0.00389 -0.01944 D27 -2.22425 -0.00005 0.02846 -0.00662 0.02162 -2.20263 D28 -0.20309 -0.00004 0.03120 -0.00701 0.02411 -0.17898 D29 1.92857 -0.00009 0.02860 -0.00641 0.02255 1.95112 D30 0.94610 0.00000 0.02521 -0.00611 0.01881 0.96491 D31 2.96726 0.00001 0.02795 -0.00651 0.02129 2.98856 D32 -1.18427 -0.00004 0.02535 -0.00591 0.01974 -1.16453 D33 -0.00393 -0.00001 -0.00031 0.00045 0.00016 -0.00377 D34 3.14121 -0.00002 0.00036 -0.00102 -0.00067 3.14054 D35 3.13530 -0.00001 -0.00058 0.00099 0.00045 3.13575 D36 -0.00275 -0.00002 0.00008 -0.00047 -0.00037 -0.00312 D37 0.82849 -0.00001 0.00437 -0.00394 0.00064 0.82913 D38 -1.15596 0.00005 0.00217 -0.00238 -0.00024 -1.15620 D39 2.99337 0.00003 0.00342 -0.00379 -0.00022 2.99315 D40 1.00892 0.00009 0.00122 -0.00224 -0.00111 1.00782 D41 -1.28789 -0.00002 0.00415 -0.00499 -0.00080 -1.28869 D42 3.01085 0.00004 0.00195 -0.00344 -0.00168 3.00916 D43 0.82189 -0.00015 -0.03625 0.00566 -0.03006 0.79184 D44 2.93626 -0.00002 -0.03504 0.00603 -0.02861 2.90765 D45 -1.33444 -0.00016 -0.03599 0.00510 -0.03098 -1.36542 D46 -1.06858 0.00005 0.01872 -0.00066 0.01723 -1.05136 D47 0.88085 0.00013 0.01922 -0.00041 0.01857 0.89942 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.033036 0.001800 NO RMS Displacement 0.008722 0.001200 NO Predicted change in Energy=-5.247075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483079 -0.776518 -0.319818 2 6 0 -2.199648 -1.318682 -0.320838 3 6 0 -1.066434 -0.489840 -0.205256 4 6 0 -1.241187 0.899078 -0.088756 5 6 0 -2.540956 1.436281 -0.090809 6 6 0 -3.655810 0.607873 -0.203007 7 1 0 0.286736 -2.047798 -0.818863 8 1 0 -4.350598 -1.427925 -0.412080 9 1 0 -2.071315 -2.395828 -0.414713 10 6 0 0.275316 -1.137317 -0.188312 11 6 0 -0.105338 1.882122 0.008389 12 1 0 -2.679447 2.513939 -0.005583 13 1 0 -4.656681 1.035126 -0.202431 14 1 0 -0.205822 2.538191 0.899801 15 8 0 1.183027 1.300824 0.204720 16 8 0 1.397578 0.264933 -2.153582 17 16 0 1.616074 -0.029284 -0.736937 18 1 0 -0.054311 2.509329 -0.908223 19 1 0 0.518496 -1.468510 0.842047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393247 0.000000 3 C 2.436284 1.408727 0.000000 4 C 2.808396 2.427132 1.404708 0.000000 5 C 2.415889 2.785538 2.428426 1.406410 0.000000 6 C 1.400007 2.417831 2.812445 2.434802 1.393466 7 H 4.009576 2.638511 2.152862 3.398776 4.545844 8 H 1.088775 2.155654 3.421770 3.897168 3.403188 9 H 2.150406 1.088818 2.164820 3.413468 3.874343 10 C 3.777963 2.485136 1.489902 2.540984 3.816320 11 C 4.311058 3.839228 2.568181 1.505313 2.478074 12 H 3.401717 3.875381 3.415314 2.164090 1.089858 13 H 2.161752 3.404620 3.900692 3.420092 2.156311 14 H 4.818213 4.510074 3.336282 2.176216 2.765567 15 O 5.134495 4.310512 2.904244 2.474741 3.738146 16 O 5.316777 4.336683 3.230637 3.410091 4.597731 17 S 5.170464 4.049125 2.773201 3.073423 4.454913 18 H 4.785338 4.427320 3.242464 2.161738 2.828958 19 H 4.223907 2.960246 2.136970 3.093276 4.320680 6 7 8 9 10 6 C 0.000000 7 H 4.793280 0.000000 8 H 2.161229 4.696230 0.000000 9 H 3.402597 2.417615 2.476282 0.000000 10 C 4.301123 1.107565 4.640431 2.672411 0.000000 11 C 3.778128 4.035137 5.399577 4.727043 3.049689 12 H 2.150663 5.501736 4.300730 4.964174 4.700605 13 H 1.088249 5.858478 2.490834 4.301235 5.389276 14 H 4.104233 4.922165 5.884749 5.436226 3.863269 15 O 4.905178 3.614460 6.200606 4.963836 2.631149 16 O 5.427622 2.892087 6.240202 4.704948 2.662342 17 S 5.337022 2.418315 6.137010 4.393312 1.823831 18 H 4.133239 4.570744 5.848607 5.326577 3.731616 19 H 4.777901 1.774234 5.028177 3.024316 1.109263 11 12 13 14 15 11 C 0.000000 12 H 2.650552 0.000000 13 H 4.634282 2.476912 0.000000 14 H 1.111368 2.634222 4.825377 0.000000 15 O 1.427003 4.053959 5.859911 1.985729 0.000000 16 O 3.090012 5.127773 6.407358 4.130586 2.584702 17 S 2.678104 5.045231 6.384834 3.548259 1.686248 18 H 1.111832 2.775990 4.883976 1.814591 2.056729 19 H 3.508688 5.177376 5.843080 4.072054 2.918389 16 17 18 19 16 O 0.000000 17 S 1.463280 0.000000 18 H 2.948934 3.043695 0.000000 19 H 3.570910 2.401924 4.383464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948475 -0.864344 0.134331 2 6 0 1.710884 -1.443046 -0.138817 3 6 0 0.554906 -0.647866 -0.264972 4 6 0 0.659709 0.744474 -0.111319 5 6 0 1.913362 1.318324 0.166240 6 6 0 3.051591 0.523531 0.286607 7 1 0 -0.771031 -2.338442 -0.128372 8 1 0 3.833940 -1.490376 0.231638 9 1 0 1.636261 -2.523229 -0.253537 10 6 0 -0.731716 -1.328885 -0.582187 11 6 0 -0.510554 1.687762 -0.192920 12 1 0 1.996872 2.397804 0.290899 13 1 0 4.016417 0.979161 0.500611 14 1 0 -0.333622 2.497771 -0.933001 15 8 0 -1.724799 1.106216 -0.665943 16 8 0 -2.184153 -0.347164 1.421488 17 16 0 -2.196931 -0.387172 -0.041189 18 1 0 -0.718906 2.136112 0.802943 19 1 0 -0.817354 -1.476166 -1.678289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1323919 0.7404664 0.6188579 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 343.2028066688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001243 -0.000268 -0.000003 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779978360400E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029974 -0.000020440 -0.000025101 2 6 -0.000017313 -0.000023539 0.000000474 3 6 -0.000062677 -0.000044828 -0.000017090 4 6 0.000146432 0.000003193 0.000145420 5 6 -0.000017367 0.000066610 0.000011662 6 6 -0.000018877 0.000020432 0.000024246 7 1 0.000036816 -0.000109666 0.000058380 8 1 -0.000016814 -0.000004610 0.000011361 9 1 0.000003298 -0.000006773 -0.000012155 10 6 0.000206063 0.000303751 -0.000124182 11 6 -0.000095519 -0.000062675 -0.000254153 12 1 0.000006924 -0.000003827 -0.000017710 13 1 -0.000016653 -0.000000543 -0.000011912 14 1 0.000080525 -0.000013548 -0.000052296 15 8 0.000029597 -0.000115966 0.000283534 16 8 -0.000040529 0.000004528 -0.000137748 17 16 -0.000174701 0.000101945 0.000096457 18 1 0.000009176 0.000027289 -0.000013347 19 1 -0.000028408 -0.000121332 0.000034159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303751 RMS 0.000093336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140319 RMS 0.000046239 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 32 33 34 DE= 1.93D-06 DEPred=-5.25D-08 R=-3.67D+01 Trust test=-3.67D+01 RLast= 8.04D-02 DXMaxT set to 6.55D-01 ITU= -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00032 0.00339 0.00875 0.01438 0.01629 Eigenvalues --- 0.02039 0.02066 0.02101 0.02118 0.02123 Eigenvalues --- 0.02137 0.04014 0.04554 0.05776 0.06287 Eigenvalues --- 0.07193 0.09009 0.10183 0.10472 0.11531 Eigenvalues --- 0.12347 0.15711 0.15964 0.16001 0.16016 Eigenvalues --- 0.17249 0.19125 0.20445 0.21975 0.22157 Eigenvalues --- 0.22916 0.24612 0.25199 0.31385 0.32350 Eigenvalues --- 0.32901 0.33141 0.33530 0.34887 0.34915 Eigenvalues --- 0.34990 0.35090 0.35994 0.41173 0.42011 Eigenvalues --- 0.43505 0.45583 0.46397 0.49145 0.56470 Eigenvalues --- 0.62850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.03848967D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33115 -0.37602 -1.68015 0.81296 -0.08795 Iteration 1 RMS(Cart)= 0.05250063 RMS(Int)= 0.00202357 Iteration 2 RMS(Cart)= 0.00221915 RMS(Int)= 0.00099315 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00099315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00005 -0.00060 0.00019 -0.00013 2.63272 R2 2.64563 0.00005 0.00046 -0.00006 0.00087 2.64650 R3 2.05749 0.00002 -0.00003 0.00005 0.00002 2.05751 R4 2.66211 0.00006 0.00136 -0.00017 0.00100 2.66311 R5 2.05757 0.00001 0.00005 0.00001 0.00006 2.05763 R6 2.65451 0.00002 -0.00096 0.00037 -0.00127 2.65324 R7 2.81551 0.00006 0.00185 -0.00005 0.00231 2.81782 R8 2.65773 0.00005 0.00048 -0.00001 0.00020 2.65793 R9 2.84463 -0.00007 0.00049 0.00000 -0.00023 2.84440 R10 2.63327 0.00004 -0.00060 0.00023 -0.00019 2.63308 R11 2.05953 -0.00001 -0.00003 0.00000 -0.00003 2.05950 R12 2.05649 0.00002 -0.00007 0.00007 0.00000 2.05649 R13 2.09299 0.00006 0.00125 0.00027 0.00151 2.09451 R14 3.44654 -0.00013 -0.00235 -0.00041 -0.00215 3.44439 R15 2.09620 0.00006 0.00060 0.00021 0.00081 2.09701 R16 2.10018 -0.00006 -0.00039 -0.00016 -0.00055 2.09963 R17 2.69665 -0.00004 -0.00170 0.00066 -0.00162 2.69502 R18 2.10106 0.00003 0.00040 -0.00003 0.00037 2.10143 R19 3.18655 -0.00009 0.00438 0.00001 0.00462 3.19117 R20 2.76520 0.00014 0.00192 0.00011 0.00203 2.76723 A1 2.09268 0.00000 -0.00008 0.00000 0.00009 2.09276 A2 2.09567 0.00001 0.00038 -0.00006 0.00023 2.09590 A3 2.09484 -0.00001 -0.00030 0.00006 -0.00032 2.09452 A4 2.10831 0.00000 0.00082 0.00003 0.00036 2.10867 A5 2.08702 0.00000 -0.00033 -0.00002 -0.00010 2.08692 A6 2.08784 0.00000 -0.00049 -0.00001 -0.00025 2.08759 A7 2.08114 0.00000 -0.00135 0.00003 -0.00113 2.08002 A8 2.05972 0.00008 -0.00619 0.00016 -0.00397 2.05575 A9 2.14216 -0.00008 0.00747 -0.00019 0.00502 2.14718 A10 2.08578 0.00001 0.00084 -0.00010 0.00148 2.08726 A11 2.16179 0.00004 -0.00088 0.00006 -0.00438 2.15741 A12 2.03532 -0.00004 -0.00008 0.00005 0.00271 2.03803 A13 2.10881 0.00000 0.00018 0.00004 -0.00045 2.10836 A14 2.08865 0.00000 -0.00047 -0.00002 -0.00015 2.08850 A15 2.08572 0.00001 0.00029 -0.00003 0.00060 2.08632 A16 2.08963 0.00000 -0.00041 -0.00001 -0.00034 2.08929 A17 2.09641 -0.00001 -0.00017 0.00005 -0.00017 2.09624 A18 2.09714 0.00001 0.00058 -0.00004 0.00051 2.09765 A19 1.93913 0.00002 -0.00527 0.00026 -0.00449 1.93464 A20 1.97642 -0.00003 0.01446 0.00011 0.01275 1.98917 A21 1.91531 0.00001 -0.00369 -0.00029 -0.00353 1.91179 A22 1.89715 0.00003 -0.00356 0.00013 -0.00258 1.89457 A23 1.85575 -0.00008 -0.00029 -0.00118 -0.00169 1.85406 A24 1.87511 0.00005 -0.00242 0.00090 -0.00128 1.87383 A25 1.94878 0.00003 0.00443 0.00019 0.00597 1.95475 A26 2.00877 0.00003 -0.01077 -0.00007 -0.01564 1.99313 A27 1.92818 0.00003 -0.00135 0.00035 -0.00014 1.92804 A28 1.78416 -0.00010 -0.00139 -0.00046 -0.00022 1.78395 A29 1.90963 -0.00002 -0.00060 -0.00014 -0.00106 1.90857 A30 1.87736 0.00002 0.01017 0.00006 0.01163 1.88899 A31 2.06730 -0.00014 -0.01885 -0.00081 -0.02352 2.04377 A32 1.69355 0.00008 0.00370 0.00016 0.00132 1.69487 A33 1.87927 -0.00001 -0.00106 -0.00037 -0.00183 1.87744 A34 1.92164 0.00004 -0.00986 0.00037 -0.00887 1.91276 D1 0.00013 0.00001 -0.00104 -0.00019 -0.00121 -0.00108 D2 -3.13869 0.00001 -0.00119 0.00020 -0.00104 -3.13972 D3 3.13919 0.00001 -0.00068 0.00013 -0.00050 3.13869 D4 0.00038 0.00001 -0.00082 0.00053 -0.00033 0.00005 D5 0.00207 0.00000 -0.00028 0.00030 0.00007 0.00214 D6 3.14094 -0.00001 0.00073 -0.00043 0.00030 3.14124 D7 -3.13700 0.00000 -0.00065 -0.00003 -0.00064 -3.13763 D8 0.00188 -0.00001 0.00037 -0.00075 -0.00041 0.00146 D9 -0.00064 -0.00001 0.00138 0.00018 0.00143 0.00079 D10 3.12252 0.00001 -0.00297 0.00042 -0.00267 3.11985 D11 3.13817 -0.00001 0.00153 -0.00022 0.00126 3.13943 D12 -0.02185 0.00001 -0.00282 0.00002 -0.00284 -0.02469 D13 -0.00102 0.00000 -0.00041 -0.00027 -0.00053 -0.00155 D14 -3.11595 0.00003 0.00752 -0.00046 0.00728 -3.10867 D15 -3.12327 -0.00002 0.00426 -0.00052 0.00390 -3.11937 D16 0.04497 0.00001 0.01219 -0.00071 0.01172 0.05669 D17 0.57497 -0.00003 0.06933 0.00008 0.06980 0.64477 D18 2.71587 0.00001 0.07130 0.00053 0.07236 2.78823 D19 -1.47227 0.00005 0.07521 0.00155 0.07671 -1.39556 D20 -2.58574 -0.00001 0.06475 0.00033 0.06545 -2.52029 D21 -0.44483 0.00003 0.06671 0.00078 0.06801 -0.37682 D22 1.65021 0.00007 0.07062 0.00180 0.07236 1.72257 D23 0.00324 0.00001 -0.00090 0.00038 -0.00059 0.00265 D24 -3.13628 0.00002 -0.00101 0.00070 -0.00029 -3.13657 D25 3.12008 -0.00002 -0.00826 0.00056 -0.00798 3.11210 D26 -0.01944 -0.00001 -0.00837 0.00088 -0.00768 -0.02713 D27 -2.20263 -0.00001 -0.10145 0.00014 -0.10079 -2.30342 D28 -0.17898 -0.00009 -0.10729 -0.00036 -0.10729 -0.28627 D29 1.95112 -0.00002 -0.10278 -0.00006 -0.10346 1.84766 D30 0.96491 0.00002 -0.09374 -0.00005 -0.09316 0.87174 D31 2.98856 -0.00007 -0.09959 -0.00055 -0.09967 2.88889 D32 -1.16453 0.00001 -0.09507 -0.00024 -0.09584 -1.26037 D33 -0.00377 -0.00001 0.00126 -0.00039 0.00083 -0.00294 D34 3.14054 0.00000 0.00025 0.00033 0.00060 3.14114 D35 3.13575 -0.00002 0.00137 -0.00071 0.00053 3.13628 D36 -0.00312 0.00000 0.00035 0.00001 0.00030 -0.00282 D37 0.82913 0.00007 -0.05337 0.00022 -0.05350 0.77562 D38 -1.15620 0.00000 -0.04386 -0.00015 -0.04391 -1.20011 D39 2.99315 0.00009 -0.05275 0.00073 -0.05232 2.94082 D40 1.00782 0.00002 -0.04324 0.00036 -0.04273 0.96509 D41 -1.28869 0.00004 -0.05615 -0.00012 -0.05624 -1.34493 D42 3.00916 -0.00003 -0.04664 -0.00048 -0.04665 2.96252 D43 0.79184 0.00008 0.11024 0.00090 0.11008 0.90192 D44 2.90765 0.00007 0.10887 0.00079 0.10893 3.01658 D45 -1.36542 0.00000 0.11148 0.00045 0.11219 -1.25323 D46 -1.05136 -0.00009 -0.03337 -0.00077 -0.03223 -1.08359 D47 0.89942 -0.00006 -0.03566 -0.00100 -0.03612 0.86330 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.174073 0.001800 NO RMS Displacement 0.052487 0.001200 NO Predicted change in Energy=-1.054180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488960 -0.777923 -0.297575 2 6 0 -2.204915 -1.318121 -0.316473 3 6 0 -1.070726 -0.487650 -0.216762 4 6 0 -1.246960 0.900058 -0.096267 5 6 0 -2.547184 1.436163 -0.079052 6 6 0 -3.662346 0.606524 -0.176958 7 1 0 0.286324 -2.010030 -0.901593 8 1 0 -4.356848 -1.430408 -0.378131 9 1 0 -2.076381 -2.395109 -0.412229 10 6 0 0.270285 -1.139675 -0.215518 11 6 0 -0.107975 1.881456 -0.024352 12 1 0 -2.685209 2.513579 0.009694 13 1 0 -4.663869 1.031990 -0.162180 14 1 0 -0.235388 2.606697 0.807686 15 8 0 1.153934 1.291126 0.280583 16 8 0 1.487458 0.312690 -2.082877 17 16 0 1.637746 -0.021596 -0.665134 18 1 0 -0.010369 2.434912 -0.983918 19 1 0 0.487985 -1.538689 0.796810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393177 0.000000 3 C 2.436933 1.409258 0.000000 4 C 2.807616 2.426208 1.404034 0.000000 5 C 2.415961 2.785605 2.428981 1.406516 0.000000 6 C 1.400466 2.418228 2.813414 2.434495 1.393367 7 H 4.016926 2.650920 2.151329 3.386461 4.536693 8 H 1.088787 2.155742 3.422489 3.896399 3.403169 9 H 2.150306 1.088850 2.165167 3.412609 3.874443 10 C 3.777502 2.483677 1.491124 2.544948 3.819908 11 C 4.310221 3.836637 2.564484 1.505191 2.480125 12 H 3.402118 3.875434 3.415437 2.164079 1.089840 13 H 2.162066 3.404891 3.901661 3.420091 2.156530 14 H 4.823171 4.532876 3.364858 2.180144 2.738769 15 O 5.115827 4.294940 2.891455 2.461552 3.721377 16 O 5.398284 4.406057 3.266073 3.430548 4.642827 17 S 5.195213 4.070453 2.784612 3.081328 4.470144 18 H 4.784763 4.398496 3.202226 2.161679 2.872579 19 H 4.194345 2.922287 2.135789 3.123316 4.339254 6 7 8 9 10 6 C 0.000000 7 H 4.792019 0.000000 8 H 2.161457 4.708399 0.000000 9 H 3.403005 2.443387 2.476357 0.000000 10 C 4.303056 1.108365 4.639109 2.668643 0.000000 11 C 3.779192 4.008577 5.398752 4.723779 3.050715 12 H 2.150928 5.488486 4.301141 4.964263 4.704458 13 H 1.088250 5.857049 2.490843 4.301468 5.391183 14 H 4.088307 4.950554 5.889891 5.467679 3.916370 15 O 4.886162 3.612189 6.181373 4.950076 2.633580 16 O 5.499031 2.869352 6.332492 4.777467 2.660432 17 S 5.359461 2.415807 6.164599 4.415005 1.822691 18 H 4.163066 4.455593 5.848038 5.284348 3.666998 19 H 4.772359 1.774092 4.986444 2.961622 1.109691 11 12 13 14 15 11 C 0.000000 12 H 2.653841 0.000000 13 H 4.636460 2.477850 0.000000 14 H 1.111078 2.578195 4.799145 0.000000 15 O 1.426146 4.038167 5.840379 1.984636 0.000000 16 O 3.040388 5.160805 6.484234 4.072594 2.579635 17 S 2.660780 5.056722 6.408850 3.547640 1.688695 18 H 1.112028 2.854509 4.929351 1.813833 2.064658 19 H 3.567474 5.206687 5.836922 4.208042 2.952597 16 17 18 19 16 O 0.000000 17 S 1.464352 0.000000 18 H 2.820465 2.975287 0.000000 19 H 3.566391 2.400168 4.382791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964780 -0.856894 0.125430 2 6 0 1.724779 -1.444152 -0.116372 3 6 0 0.561904 -0.655846 -0.227290 4 6 0 0.664316 0.737889 -0.091919 5 6 0 1.920387 1.321488 0.153003 6 6 0 3.064592 0.533537 0.259763 7 1 0 -0.771486 -2.327453 0.009385 8 1 0 3.855157 -1.477580 0.211650 9 1 0 1.653179 -2.525868 -0.218147 10 6 0 -0.724990 -1.352017 -0.514862 11 6 0 -0.516231 1.669758 -0.151334 12 1 0 2.000488 2.402805 0.262962 13 1 0 4.031508 0.995649 0.449008 14 1 0 -0.332207 2.532051 -0.827411 15 8 0 -1.690939 1.089838 -0.714934 16 8 0 -2.253416 -0.293826 1.388305 17 16 0 -2.205152 -0.384766 -0.072424 18 1 0 -0.766814 2.045221 0.864955 19 1 0 -0.789781 -1.579241 -1.599106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1628855 0.7347140 0.6137780 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 343.1361789473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006582 0.002837 0.000250 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779901715862E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033330 0.000248378 0.000021062 2 6 0.000034208 0.000024487 0.000012388 3 6 0.000143410 -0.000594547 0.000144194 4 6 -0.000405542 0.000598342 -0.000239908 5 6 -0.000016780 -0.000112416 -0.000016295 6 6 0.000036137 -0.000255583 -0.000016920 7 1 -0.000040839 -0.000003273 0.000024466 8 1 0.000013666 0.000004115 0.000001690 9 1 -0.000011620 0.000022871 -0.000006390 10 6 -0.000201644 -0.000136590 -0.000196927 11 6 -0.000643981 0.000409627 0.000422636 12 1 -0.000002698 -0.000030419 0.000003937 13 1 0.000014396 -0.000008861 0.000003923 14 1 -0.000063310 -0.000039684 -0.000060863 15 8 0.000846483 0.000190024 -0.000367403 16 8 0.000002613 0.000080009 -0.000016126 17 16 0.000141008 -0.000409871 0.000278835 18 1 0.000120398 0.000049297 0.000029625 19 1 0.000000765 -0.000035905 -0.000021924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846483 RMS 0.000235922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794658 RMS 0.000132966 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 30 33 34 35 DE= 7.66D-06 DEPred=-1.05D-06 R=-7.27D+00 Trust test=-7.27D+00 RLast= 3.82D-01 DXMaxT set to 3.28D-01 ITU= -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00034 0.00328 0.00934 0.01433 0.01638 Eigenvalues --- 0.02042 0.02059 0.02101 0.02118 0.02124 Eigenvalues --- 0.02137 0.03910 0.04452 0.05729 0.06214 Eigenvalues --- 0.07218 0.09001 0.10187 0.10472 0.11514 Eigenvalues --- 0.12183 0.15748 0.15980 0.16000 0.16013 Eigenvalues --- 0.16841 0.19103 0.20453 0.21986 0.22305 Eigenvalues --- 0.22925 0.24615 0.25097 0.31387 0.32335 Eigenvalues --- 0.32952 0.33188 0.33490 0.34881 0.34913 Eigenvalues --- 0.34990 0.35086 0.36116 0.41200 0.41995 Eigenvalues --- 0.43559 0.45646 0.46498 0.49164 0.56438 Eigenvalues --- 0.63431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.96382289D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74132 -0.36673 -0.01007 0.85071 -0.21522 Iteration 1 RMS(Cart)= 0.05932520 RMS(Int)= 0.00246673 Iteration 2 RMS(Cart)= 0.00294516 RMS(Int)= 0.00084155 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00084154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00007 0.00038 -0.00008 0.00006 2.63279 R2 2.64650 -0.00025 -0.00074 -0.00006 -0.00119 2.64531 R3 2.05751 -0.00001 0.00006 -0.00002 0.00004 2.05755 R4 2.66311 -0.00011 -0.00131 0.00009 -0.00107 2.66204 R5 2.05763 -0.00002 -0.00009 -0.00001 -0.00009 2.05754 R6 2.65324 0.00062 0.00152 0.00016 0.00228 2.65552 R7 2.81782 -0.00005 -0.00244 0.00015 -0.00270 2.81512 R8 2.65793 -0.00006 -0.00038 0.00002 -0.00013 2.65780 R9 2.84440 0.00031 -0.00031 -0.00008 0.00023 2.84463 R10 2.63308 -0.00001 0.00046 -0.00011 0.00019 2.63327 R11 2.05950 -0.00003 -0.00003 -0.00002 -0.00005 2.05945 R12 2.05649 -0.00002 0.00006 -0.00002 0.00004 2.05653 R13 2.09451 -0.00001 -0.00152 0.00008 -0.00144 2.09306 R14 3.44439 0.00016 0.00221 0.00016 0.00189 3.44627 R15 2.09701 -0.00001 -0.00079 0.00002 -0.00078 2.09623 R16 2.09963 -0.00006 0.00028 -0.00008 0.00020 2.09983 R17 2.69502 0.00079 0.00255 0.00014 0.00314 2.69816 R18 2.10143 0.00001 -0.00027 0.00005 -0.00022 2.10121 R19 3.19117 0.00025 -0.00553 -0.00054 -0.00628 3.18489 R20 2.76723 0.00003 -0.00178 0.00002 -0.00176 2.76546 A1 2.09276 0.00008 0.00007 0.00004 -0.00003 2.09274 A2 2.09590 -0.00005 -0.00024 0.00000 -0.00017 2.09573 A3 2.09452 -0.00004 0.00018 -0.00005 0.00020 2.09472 A4 2.10867 0.00002 -0.00078 -0.00001 -0.00036 2.10831 A5 2.08692 -0.00002 0.00041 -0.00001 0.00019 2.08711 A6 2.08759 0.00000 0.00036 0.00002 0.00018 2.08776 A7 2.08002 -0.00006 0.00147 -0.00007 0.00124 2.08126 A8 2.05575 -0.00012 0.00595 0.00004 0.00425 2.06000 A9 2.14718 0.00019 -0.00734 0.00004 -0.00538 2.14181 A10 2.08726 -0.00013 -0.00136 -0.00001 -0.00199 2.08527 A11 2.15741 -0.00010 0.00225 -0.00002 0.00522 2.16264 A12 2.03803 0.00023 -0.00072 0.00004 -0.00299 2.03504 A13 2.10836 0.00002 0.00009 -0.00001 0.00066 2.10902 A14 2.08850 0.00000 0.00032 -0.00002 0.00001 2.08851 A15 2.08632 -0.00002 -0.00041 0.00003 -0.00067 2.08565 A16 2.08929 0.00007 0.00050 0.00005 0.00048 2.08977 A17 2.09624 -0.00004 0.00000 -0.00004 -0.00002 2.09623 A18 2.09765 -0.00004 -0.00050 0.00000 -0.00047 2.09718 A19 1.93464 -0.00002 0.00553 -0.00001 0.00507 1.93971 A20 1.98917 0.00002 -0.01549 0.00006 -0.01391 1.97526 A21 1.91179 -0.00002 0.00426 0.00014 0.00404 1.91583 A22 1.89457 0.00005 0.00345 0.00021 0.00291 1.89748 A23 1.85406 -0.00002 0.00013 -0.00028 0.00005 1.85411 A24 1.87383 -0.00002 0.00296 -0.00016 0.00264 1.87647 A25 1.95475 0.00006 -0.00536 -0.00006 -0.00650 1.94825 A26 1.99313 -0.00009 0.01458 -0.00007 0.01861 2.01173 A27 1.92804 0.00005 0.00151 0.00039 0.00110 1.92914 A28 1.78395 0.00013 0.00160 -0.00017 0.00011 1.78405 A29 1.90857 -0.00003 0.00043 -0.00004 0.00067 1.90923 A30 1.88899 -0.00011 -0.01342 -0.00011 -0.01479 1.87420 A31 2.04377 0.00009 0.02487 -0.00003 0.02819 2.07197 A32 1.69487 0.00013 -0.00079 0.00014 0.00153 1.69640 A33 1.87744 -0.00006 0.00096 -0.00030 0.00096 1.87840 A34 1.91276 -0.00013 0.00973 0.00026 0.00947 1.92224 D1 -0.00108 0.00000 0.00146 0.00026 0.00168 0.00060 D2 -3.13972 0.00000 0.00157 0.00024 0.00185 -3.13787 D3 3.13869 0.00001 0.00088 0.00015 0.00098 3.13968 D4 0.00005 0.00000 0.00099 0.00013 0.00115 0.00120 D5 0.00214 0.00001 -0.00002 -0.00008 -0.00015 0.00199 D6 3.14124 0.00001 -0.00076 -0.00013 -0.00088 3.14036 D7 -3.13763 0.00000 0.00056 0.00003 0.00055 -3.13708 D8 0.00146 0.00000 -0.00018 -0.00002 -0.00017 0.00129 D9 0.00079 -0.00002 -0.00160 -0.00030 -0.00179 -0.00100 D10 3.11985 0.00000 0.00387 0.00049 0.00444 3.12429 D11 3.13943 -0.00001 -0.00172 -0.00029 -0.00196 3.13747 D12 -0.02469 0.00000 0.00376 0.00050 0.00427 -0.02042 D13 -0.00155 0.00002 0.00032 0.00017 0.00037 -0.00117 D14 -3.10867 -0.00001 -0.00933 -0.00035 -0.00991 -3.11858 D15 -3.11937 0.00001 -0.00553 -0.00066 -0.00629 -3.12566 D16 0.05669 -0.00002 -0.01519 -0.00118 -0.01658 0.04012 D17 0.64477 -0.00002 -0.07722 0.00032 -0.07722 0.56755 D18 2.78823 0.00005 -0.07989 0.00063 -0.07976 2.70847 D19 -1.39556 0.00002 -0.08340 0.00058 -0.08278 -1.47835 D20 -2.52029 -0.00001 -0.07147 0.00114 -0.07067 -2.59096 D21 -0.37682 0.00006 -0.07414 0.00145 -0.07321 -0.45003 D22 1.72257 0.00003 -0.07764 0.00139 -0.07623 1.64634 D23 0.00265 -0.00001 0.00110 0.00000 0.00115 0.00380 D24 -3.13657 -0.00001 0.00110 -0.00007 0.00100 -3.13557 D25 3.11210 0.00001 0.01012 0.00048 0.01085 3.12295 D26 -0.02713 0.00000 0.01011 0.00041 0.01070 -0.01643 D27 -2.30342 -0.00001 0.11853 0.00055 0.11868 -2.18474 D28 -0.28627 0.00014 0.12654 0.00026 0.12665 -0.15962 D29 1.84766 -0.00004 0.12062 0.00036 0.12155 1.96921 D30 0.87174 -0.00003 0.10913 0.00005 0.10866 0.98040 D31 2.88889 0.00012 0.11714 -0.00025 0.11662 3.00551 D32 -1.26037 -0.00006 0.11122 -0.00014 0.11152 -1.14884 D33 -0.00294 0.00000 -0.00126 -0.00005 -0.00127 -0.00421 D34 3.14114 0.00000 -0.00053 0.00000 -0.00054 3.14060 D35 3.13628 0.00000 -0.00126 0.00003 -0.00112 3.13516 D36 -0.00282 0.00000 -0.00052 0.00008 -0.00039 -0.00321 D37 0.77562 -0.00010 0.05638 -0.00072 0.05601 0.83164 D38 -1.20011 0.00000 0.04588 -0.00097 0.04486 -1.15525 D39 2.94082 -0.00007 0.05529 -0.00053 0.05502 2.99585 D40 0.96509 0.00004 0.04479 -0.00078 0.04388 1.00896 D41 -1.34493 -0.00008 0.05873 -0.00083 0.05789 -1.28705 D42 2.96252 0.00003 0.04822 -0.00108 0.04674 3.00925 D43 0.90192 -0.00026 -0.13377 0.00041 -0.13261 0.76931 D44 3.01658 -0.00015 -0.13137 0.00019 -0.13059 2.88599 D45 -1.25323 -0.00017 -0.13536 0.00003 -0.13557 -1.38880 D46 -1.08359 0.00019 0.04547 -0.00014 0.04378 -1.03981 D47 0.86330 0.00015 0.04891 -0.00034 0.04815 0.91145 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.200407 0.001800 NO RMS Displacement 0.059555 0.001200 NO Predicted change in Energy=-4.806135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.482319 -0.776472 -0.321643 2 6 0 -2.198982 -1.318763 -0.320022 3 6 0 -1.065913 -0.489973 -0.203100 4 6 0 -1.240606 0.899635 -0.088336 5 6 0 -2.540533 1.436527 -0.093727 6 6 0 -3.655135 0.607898 -0.206773 7 1 0 0.286527 -2.051342 -0.810553 8 1 0 -4.349833 -1.427857 -0.414464 9 1 0 -2.070504 -2.395938 -0.413171 10 6 0 0.275844 -1.136949 -0.185610 11 6 0 -0.105580 1.883171 0.013329 12 1 0 -2.679295 2.514269 -0.010580 13 1 0 -4.656059 1.035077 -0.208827 14 1 0 -0.201214 2.527259 0.913737 15 8 0 1.187697 1.304936 0.191395 16 8 0 1.388737 0.255503 -2.161999 17 16 0 1.613454 -0.030473 -0.744495 18 1 0 -0.061273 2.522808 -0.895103 19 1 0 0.521588 -1.463324 0.845695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393210 0.000000 3 C 2.436217 1.408691 0.000000 4 C 2.808744 2.427644 1.405239 0.000000 5 C 2.415837 2.785586 2.428552 1.406446 0.000000 6 C 1.399835 2.417691 2.812367 2.434972 1.393465 7 H 4.008556 2.637242 2.153129 3.400293 4.546574 8 H 1.088807 2.155685 3.421759 3.897547 3.403106 9 H 2.150411 1.088802 2.164726 3.413949 3.874372 10 C 3.777861 2.485134 1.489697 2.541016 3.816176 11 C 4.311411 3.840031 2.569220 1.505312 2.477892 12 H 3.401556 3.875383 3.415485 2.164005 1.089816 13 H 2.161505 3.404432 3.900636 3.420260 2.156353 14 H 4.817307 4.506121 3.331473 2.175694 2.770756 15 O 5.138532 4.314504 2.907934 2.477736 3.741432 16 O 5.308396 4.329310 3.227743 3.410048 4.594750 17 S 5.167419 4.046547 2.771869 3.072671 4.453223 18 H 4.787239 4.433755 3.250387 2.162496 2.822931 19 H 4.226785 2.963326 2.137181 3.092138 4.320675 6 7 8 9 10 6 C 0.000000 7 H 4.792995 0.000000 8 H 2.161027 4.694832 0.000000 9 H 3.402453 2.415006 2.476393 0.000000 10 C 4.300877 1.107601 4.640462 2.672487 0.000000 11 C 3.778109 4.038926 5.399963 4.727960 3.050605 12 H 2.150583 5.502805 4.300486 4.964156 4.700520 13 H 1.088271 5.858089 2.490403 4.301013 5.389054 14 H 4.107196 4.916772 5.883715 5.430727 3.855200 15 O 4.908913 3.616712 6.204793 4.967680 2.633707 16 O 5.421046 2.891852 6.230470 4.696263 2.661497 17 S 5.334295 2.418473 6.133710 4.390530 1.823689 18 H 4.129955 4.588132 5.850685 5.335103 3.743107 19 H 4.779400 1.773182 5.031898 3.028771 1.109279 11 12 13 14 15 11 C 0.000000 12 H 2.650069 0.000000 13 H 4.634164 2.476874 0.000000 14 H 1.111183 2.644885 4.830362 0.000000 15 O 1.427806 4.056712 5.863658 1.986184 0.000000 16 O 3.100700 5.126355 6.400170 4.141131 2.584606 17 S 2.681680 5.044011 6.381938 3.547498 1.685371 18 H 1.111911 2.763421 4.878152 1.814251 2.055144 19 H 3.505025 5.176882 5.844831 4.056085 2.921484 16 17 18 19 16 O 0.000000 17 S 1.463420 0.000000 18 H 2.974596 3.057227 0.000000 19 H 3.571069 2.402901 4.388547 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946669 -0.865489 0.134758 2 6 0 1.709415 -1.442850 -0.142531 3 6 0 0.554321 -0.646681 -0.270141 4 6 0 0.659474 0.745807 -0.113247 5 6 0 1.912969 1.317755 0.169099 6 6 0 3.050293 0.521807 0.290363 7 1 0 -0.770962 -2.338828 -0.142743 8 1 0 3.831614 -1.492207 0.232718 9 1 0 1.634215 -2.522780 -0.259094 10 6 0 -0.732402 -1.326058 -0.589498 11 6 0 -0.508795 1.691186 -0.199077 12 1 0 1.996990 2.396778 0.296952 13 1 0 4.014919 0.976122 0.508144 14 1 0 -0.333697 2.491507 -0.949781 15 8 0 -1.730449 1.110311 -0.655999 16 8 0 -2.177501 -0.356770 1.424387 17 16 0 -2.195656 -0.387313 -0.038601 18 1 0 -0.710703 2.152629 0.792211 19 1 0 -0.819940 -1.467408 -1.686247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1279794 0.7410108 0.6191601 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 343.1724247235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007670 -0.003149 -0.000273 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779854496022E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093848 -0.000117930 -0.000004891 2 6 0.000086981 0.000016848 -0.000000709 3 6 -0.000147862 0.000386744 -0.000145909 4 6 0.000310413 -0.000419831 0.000236176 5 6 0.000118235 0.000082503 0.000018405 6 6 -0.000064472 0.000113457 -0.000008361 7 1 0.000034712 -0.000054621 -0.000004486 8 1 -0.000006278 -0.000016017 0.000002058 9 1 -0.000001687 -0.000021851 0.000001199 10 6 0.000168546 0.000289460 0.000123146 11 6 0.000311758 -0.000263619 -0.000511792 12 1 -0.000002242 0.000026901 -0.000003149 13 1 -0.000010926 0.000020389 0.000000830 14 1 0.000065312 0.000003979 0.000038963 15 8 -0.000529228 -0.000205581 0.000470897 16 8 0.000001067 -0.000073556 0.000024785 17 16 -0.000167726 0.000308877 -0.000271189 18 1 -0.000077656 -0.000048397 -0.000002281 19 1 0.000004904 -0.000027755 0.000036308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529228 RMS 0.000183325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517527 RMS 0.000102655 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 32 33 34 35 36 DE= 4.72D-06 DEPred=-4.81D-07 R=-9.82D+00 Trust test=-9.82D+00 RLast= 4.40D-01 DXMaxT set to 1.64D-01 ITU= -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00038 0.00345 0.00960 0.01422 0.01643 Eigenvalues --- 0.02025 0.02047 0.02103 0.02118 0.02126 Eigenvalues --- 0.02137 0.03741 0.04217 0.05734 0.06050 Eigenvalues --- 0.07184 0.08903 0.10156 0.10484 0.11550 Eigenvalues --- 0.12220 0.15767 0.15975 0.16001 0.16020 Eigenvalues --- 0.16876 0.19240 0.20375 0.21986 0.22220 Eigenvalues --- 0.22899 0.24613 0.25083 0.31349 0.32271 Eigenvalues --- 0.32857 0.32997 0.33509 0.34879 0.34915 Eigenvalues --- 0.34992 0.35089 0.36131 0.40960 0.42058 Eigenvalues --- 0.42706 0.45598 0.46460 0.49084 0.56598 Eigenvalues --- 0.62798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.17856571D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53545 0.51380 -0.24765 0.06413 0.13428 Iteration 1 RMS(Cart)= 0.02017810 RMS(Int)= 0.00042889 Iteration 2 RMS(Cart)= 0.00033580 RMS(Int)= 0.00033389 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00011 0.00007 0.00005 0.00003 2.63282 R2 2.64531 0.00014 0.00049 -0.00008 0.00026 2.64557 R3 2.05755 0.00001 -0.00001 0.00000 -0.00001 2.05754 R4 2.66204 0.00002 0.00029 -0.00007 0.00028 2.66232 R5 2.05754 0.00002 0.00003 0.00000 0.00003 2.05757 R6 2.65552 -0.00048 -0.00085 -0.00002 -0.00064 2.65487 R7 2.81512 0.00001 0.00100 -0.00003 0.00079 2.81591 R8 2.65780 -0.00001 -0.00002 -0.00008 -0.00001 2.65779 R9 2.84463 -0.00031 -0.00020 -0.00010 -0.00005 2.84458 R10 2.63327 0.00005 0.00002 0.00003 -0.00001 2.63326 R11 2.05945 0.00003 0.00002 0.00000 0.00002 2.05947 R12 2.05653 0.00002 -0.00001 0.00000 -0.00001 2.05653 R13 2.09306 0.00005 0.00050 0.00005 0.00055 2.09361 R14 3.44627 -0.00016 -0.00056 -0.00012 -0.00087 3.44540 R15 2.09623 0.00004 0.00029 0.00004 0.00034 2.09657 R16 2.09983 0.00003 -0.00008 -0.00003 -0.00011 2.09972 R17 2.69816 -0.00052 -0.00112 0.00012 -0.00081 2.69735 R18 2.10121 -0.00003 0.00006 0.00001 0.00006 2.10127 R19 3.18489 -0.00018 0.00225 0.00006 0.00223 3.18712 R20 2.76546 -0.00004 0.00060 0.00002 0.00062 2.76608 A1 2.09274 -0.00008 0.00005 -0.00002 -0.00003 2.09271 A2 2.09573 0.00003 0.00002 -0.00002 0.00002 2.09575 A3 2.09472 0.00005 -0.00006 0.00004 0.00000 2.09472 A4 2.10831 0.00000 0.00003 0.00001 0.00020 2.10851 A5 2.08711 0.00000 -0.00003 -0.00004 -0.00015 2.08696 A6 2.08776 0.00001 0.00000 0.00003 -0.00005 2.08771 A7 2.08126 0.00005 -0.00039 0.00001 -0.00044 2.08082 A8 2.06000 0.00011 -0.00106 0.00012 -0.00161 2.05838 A9 2.14181 -0.00015 0.00140 -0.00013 0.00202 2.14382 A10 2.08527 0.00011 0.00082 -0.00001 0.00057 2.08584 A11 2.16264 0.00008 -0.00254 0.00005 -0.00130 2.16134 A12 2.03504 -0.00019 0.00161 -0.00004 0.00066 2.03570 A13 2.10902 -0.00001 -0.00036 0.00002 -0.00012 2.10890 A14 2.08851 0.00000 0.00007 0.00001 -0.00003 2.08848 A15 2.08565 0.00000 0.00028 -0.00003 0.00015 2.08580 A16 2.08977 -0.00007 -0.00016 -0.00001 -0.00019 2.08959 A17 2.09623 0.00005 0.00002 0.00004 0.00007 2.09629 A18 2.09718 0.00002 0.00014 -0.00003 0.00012 2.09730 A19 1.93971 0.00000 -0.00162 0.00005 -0.00174 1.93797 A20 1.97526 0.00000 0.00445 -0.00006 0.00497 1.98023 A21 1.91583 0.00003 -0.00135 0.00006 -0.00143 1.91440 A22 1.89748 -0.00003 -0.00081 0.00009 -0.00100 1.89648 A23 1.85411 -0.00002 -0.00010 -0.00031 -0.00034 1.85377 A24 1.87647 0.00002 -0.00085 0.00016 -0.00076 1.87572 A25 1.94825 -0.00005 0.00252 -0.00001 0.00207 1.95032 A26 2.01173 0.00009 -0.00734 0.00003 -0.00568 2.00605 A27 1.92914 -0.00001 -0.00025 0.00015 -0.00041 1.92873 A28 1.78405 -0.00012 0.00030 -0.00009 -0.00033 1.78372 A29 1.90923 0.00003 -0.00026 -0.00002 -0.00017 1.90907 A30 1.87420 0.00007 0.00534 -0.00008 0.00477 1.87897 A31 2.07197 -0.00011 -0.01048 -0.00009 -0.00922 2.06275 A32 1.69640 -0.00011 -0.00100 -0.00014 -0.00029 1.69612 A33 1.87840 0.00005 -0.00042 0.00009 -0.00020 1.87820 A34 1.92224 0.00013 -0.00314 0.00006 -0.00329 1.91895 D1 0.00060 0.00000 -0.00066 0.00019 -0.00048 0.00012 D2 -3.13787 0.00000 -0.00068 0.00009 -0.00057 -3.13844 D3 3.13968 0.00000 -0.00035 0.00012 -0.00025 3.13942 D4 0.00120 0.00000 -0.00037 0.00002 -0.00034 0.00086 D5 0.00199 -0.00001 0.00020 -0.00022 -0.00003 0.00196 D6 3.14036 0.00000 0.00034 0.00001 0.00036 3.14072 D7 -3.13708 -0.00001 -0.00010 -0.00014 -0.00026 -3.13734 D8 0.00129 0.00000 0.00003 0.00009 0.00013 0.00142 D9 -0.00100 0.00001 0.00053 -0.00001 0.00056 -0.00044 D10 3.12429 0.00000 -0.00164 -0.00017 -0.00178 3.12251 D11 3.13747 0.00001 0.00055 0.00009 0.00065 3.13813 D12 -0.02042 0.00000 -0.00162 -0.00008 -0.00169 -0.02211 D13 -0.00117 -0.00002 0.00006 -0.00015 -0.00014 -0.00131 D14 -3.11858 0.00000 0.00375 -0.00034 0.00333 -3.11525 D15 -3.12566 -0.00001 0.00238 0.00003 0.00236 -3.12330 D16 0.04012 0.00002 0.00607 -0.00016 0.00583 0.04594 D17 0.56755 0.00000 0.02640 -0.00039 0.02588 0.59343 D18 2.70847 -0.00004 0.02736 -0.00027 0.02690 2.73538 D19 -1.47835 0.00001 0.02829 -0.00007 0.02823 -1.45011 D20 -2.59096 -0.00001 0.02411 -0.00056 0.02343 -2.56753 D21 -0.45003 -0.00005 0.02508 -0.00045 0.02445 -0.42558 D22 1.64634 0.00000 0.02601 -0.00024 0.02578 1.67211 D23 0.00380 0.00001 -0.00051 0.00012 -0.00037 0.00343 D24 -3.13557 0.00001 -0.00039 0.00001 -0.00039 -3.13596 D25 3.12295 -0.00001 -0.00401 0.00030 -0.00362 3.11933 D26 -0.01643 0.00000 -0.00389 0.00019 -0.00363 -0.02006 D27 -2.18474 0.00002 -0.04094 0.00064 -0.04047 -2.22521 D28 -0.15962 -0.00012 -0.04368 0.00054 -0.04322 -0.20285 D29 1.96921 0.00003 -0.04217 0.00057 -0.04139 1.92782 D30 0.98040 0.00003 -0.03734 0.00046 -0.03709 0.94330 D31 3.00551 -0.00010 -0.04008 0.00035 -0.03985 2.96567 D32 -1.14884 0.00004 -0.03858 0.00038 -0.03802 -1.18686 D33 -0.00421 0.00000 0.00038 0.00006 0.00046 -0.00376 D34 3.14060 0.00000 0.00025 -0.00017 0.00007 3.14067 D35 3.13516 0.00000 0.00026 0.00017 0.00047 3.13563 D36 -0.00321 0.00000 0.00013 -0.00006 0.00009 -0.00312 D37 0.83164 0.00011 -0.01934 0.00059 -0.01861 0.81303 D38 -1.15525 0.00000 -0.01542 0.00057 -0.01487 -1.17012 D39 2.99585 0.00009 -0.01892 0.00068 -0.01814 2.97771 D40 1.00896 -0.00002 -0.01500 0.00066 -0.01440 0.99456 D41 -1.28705 0.00006 -0.01987 0.00045 -0.01943 -1.30647 D42 3.00925 -0.00004 -0.01595 0.00042 -0.01569 2.99357 D43 0.76931 0.00022 0.04532 -0.00032 0.04532 0.81462 D44 2.88599 0.00012 0.04472 -0.00038 0.04458 2.93057 D45 -1.38880 0.00013 0.04666 -0.00047 0.04609 -1.34271 D46 -1.03981 -0.00016 -0.01452 -0.00018 -0.01532 -1.05513 D47 0.91145 -0.00013 -0.01629 -0.00013 -0.01660 0.89485 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.065985 0.001800 NO RMS Displacement 0.020190 0.001200 NO Predicted change in Energy=-1.563113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.484606 -0.776956 -0.313499 2 6 0 -2.200954 -1.318517 -0.318966 3 6 0 -1.067457 -0.489257 -0.207872 4 6 0 -1.242636 0.899776 -0.091067 5 6 0 -2.542717 1.436304 -0.088730 6 6 0 -3.657593 0.607365 -0.196645 7 1 0 0.285969 -2.038444 -0.841423 8 1 0 -4.352239 -1.428765 -0.402100 9 1 0 -2.072526 -2.395632 -0.413086 10 6 0 0.273847 -1.138253 -0.195721 11 6 0 -0.106589 1.883072 0.000638 12 1 0 -2.681289 2.513923 -0.003563 13 1 0 -4.658725 1.034036 -0.192825 14 1 0 -0.213872 2.555297 0.878819 15 8 0 1.177445 1.300258 0.221985 16 8 0 1.422847 0.274912 -2.135958 17 16 0 1.622270 -0.027682 -0.717781 18 1 0 -0.044406 2.494041 -0.926330 19 1 0 0.509832 -1.489484 0.829873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393226 0.000000 3 C 2.436501 1.408840 0.000000 4 C 2.808440 2.427166 1.404899 0.000000 5 C 2.415822 2.785471 2.428656 1.406442 0.000000 6 C 1.399973 2.417805 2.812740 2.434886 1.393461 7 H 4.010897 2.641221 2.152471 3.395998 4.543334 8 H 1.088804 2.155712 3.422016 3.897240 3.403116 9 H 2.150349 1.088820 2.164842 3.413521 3.874277 10 C 3.777615 2.484417 1.490115 2.542486 3.817437 11 C 4.311082 3.839100 2.568013 1.505286 2.478368 12 H 3.401656 3.875280 3.415448 2.163990 1.089825 13 H 2.161668 3.404564 3.901007 3.420241 2.156420 14 H 4.819049 4.515487 3.343473 2.177104 2.758951 15 O 5.131888 4.308619 2.902882 2.472889 3.735593 16 O 5.339558 4.355734 3.240846 3.417138 4.611472 17 S 5.177358 4.054917 2.776273 3.075814 4.459381 18 H 4.786434 4.422125 3.234637 2.162198 2.839355 19 H 4.215510 2.949139 2.136636 3.102875 4.326907 6 7 8 9 10 6 C 0.000000 7 H 4.792466 0.000000 8 H 2.161151 4.698690 0.000000 9 H 3.402540 2.423542 2.476297 0.000000 10 C 4.301558 1.107891 4.639791 2.670902 0.000000 11 C 3.778357 4.030070 5.399631 4.726879 3.051507 12 H 2.150677 5.498243 4.300662 4.964074 4.701930 13 H 1.088269 5.857544 2.490606 4.301112 5.389723 14 H 4.100034 4.930672 5.885541 5.443832 3.877476 15 O 4.902341 3.615591 6.197940 4.962381 2.633876 16 O 5.448149 2.884429 6.265812 4.724164 2.661157 17 S 5.343390 2.417468 6.144709 4.399039 1.823228 18 H 4.140906 4.545303 5.849842 5.318420 3.718687 19 H 4.776813 1.773330 5.016092 3.005764 1.109457 11 12 13 14 15 11 C 0.000000 12 H 2.650862 0.000000 13 H 4.634677 2.477123 0.000000 14 H 1.111124 2.620774 4.818649 0.000000 15 O 1.427379 4.051380 5.856947 1.985527 0.000000 16 O 3.080649 5.138503 6.429429 4.119209 2.582915 17 S 2.675082 5.048810 6.391692 3.548567 1.686551 18 H 1.111944 2.793751 4.895057 1.814121 2.058316 19 H 3.527286 5.187017 5.841921 4.109306 2.932217 16 17 18 19 16 O 0.000000 17 S 1.463748 0.000000 18 H 2.922424 3.029916 0.000000 19 H 3.569712 2.402003 4.388610 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953063 -0.862608 0.131762 2 6 0 1.714721 -1.443372 -0.133382 3 6 0 0.556948 -0.649971 -0.255478 4 6 0 0.661212 0.743065 -0.106079 5 6 0 1.915714 1.318928 0.163520 6 6 0 3.055449 0.525725 0.280002 7 1 0 -0.770629 -2.336287 -0.091133 8 1 0 3.839850 -1.487319 0.225762 9 1 0 1.640748 -2.523952 -0.244752 10 6 0 -0.729660 -1.335342 -0.564264 11 6 0 -0.510935 1.684355 -0.183099 12 1 0 1.998538 2.398777 0.285111 13 1 0 4.020926 0.982819 0.487963 14 1 0 -0.331873 2.506231 -0.909083 15 8 0 -1.717802 1.103563 -0.676620 16 8 0 -2.203646 -0.335127 1.412778 17 16 0 -2.199147 -0.386467 -0.050063 18 1 0 -0.729487 2.117056 0.817613 19 1 0 -0.809202 -1.506031 -1.657622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396173 0.7387490 0.6172043 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 343.1480461008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002660 0.001080 0.000106 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780042051373E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043566 -0.000034560 -0.000005613 2 6 0.000039800 0.000005728 0.000000015 3 6 -0.000064728 0.000136664 -0.000048450 4 6 0.000113177 -0.000139105 0.000107964 5 6 0.000051145 0.000030716 0.000005852 6 6 -0.000029010 0.000031965 0.000001013 7 1 0.000013831 -0.000027182 -0.000004804 8 1 0.000000465 -0.000007742 0.000001558 9 1 -0.000004121 -0.000009618 -0.000000299 10 6 0.000069680 0.000111421 0.000037915 11 6 0.000135308 -0.000109527 -0.000230964 12 1 -0.000004176 0.000011787 -0.000003393 13 1 -0.000001717 0.000010346 -0.000002037 14 1 0.000029263 -0.000000359 0.000018862 15 8 -0.000217522 -0.000084490 0.000189702 16 8 -0.000001496 -0.000033537 0.000023928 17 16 -0.000067144 0.000145597 -0.000113733 18 1 -0.000026234 -0.000026607 0.000007177 19 1 0.000007044 -0.000011498 0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230964 RMS 0.000074557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213098 RMS 0.000041123 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 33 34 35 36 37 DE= -1.88D-05 DEPred=-1.56D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.7559D-01 4.4822D-01 Trust test= 1.20D+00 RLast= 1.49D-01 DXMaxT set to 2.76D-01 ITU= 1 -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00030 0.00328 0.00890 0.01417 0.01646 Eigenvalues --- 0.02043 0.02047 0.02104 0.02117 0.02128 Eigenvalues --- 0.02138 0.04026 0.04343 0.05616 0.05981 Eigenvalues --- 0.07180 0.08917 0.10181 0.10440 0.11686 Eigenvalues --- 0.12067 0.15759 0.15967 0.16001 0.16015 Eigenvalues --- 0.16590 0.19236 0.20778 0.21983 0.22254 Eigenvalues --- 0.22864 0.24619 0.24958 0.30773 0.32133 Eigenvalues --- 0.32612 0.33039 0.33490 0.34891 0.34915 Eigenvalues --- 0.34991 0.35086 0.36218 0.39514 0.41564 Eigenvalues --- 0.42133 0.45668 0.46494 0.49456 0.56892 Eigenvalues --- 0.64189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-6.28916208D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81814 0.07808 0.27718 -0.19390 0.02050 Iteration 1 RMS(Cart)= 0.01193999 RMS(Int)= 0.00010423 Iteration 2 RMS(Cart)= 0.00011543 RMS(Int)= 0.00004922 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00005 -0.00003 0.00004 0.00000 2.63281 R2 2.64557 0.00005 0.00023 -0.00007 0.00015 2.64571 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66232 0.00001 0.00023 -0.00005 0.00019 2.66251 R5 2.05757 0.00001 0.00001 0.00000 0.00002 2.05759 R6 2.65487 -0.00017 -0.00035 0.00001 -0.00031 2.65457 R7 2.81591 0.00001 0.00055 -0.00004 0.00048 2.81639 R8 2.65779 -0.00001 0.00005 -0.00007 -0.00001 2.65778 R9 2.84458 -0.00012 -0.00006 -0.00002 -0.00004 2.84454 R10 2.63326 0.00002 -0.00004 0.00003 -0.00002 2.63324 R11 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R12 2.05653 0.00001 0.00000 0.00000 -0.00001 2.05652 R13 2.09361 0.00003 0.00031 0.00003 0.00034 2.09395 R14 3.44540 -0.00006 -0.00040 0.00002 -0.00041 3.44499 R15 2.09657 0.00002 0.00016 0.00001 0.00018 2.09675 R16 2.09972 0.00001 -0.00009 0.00001 -0.00008 2.09964 R17 2.69735 -0.00021 -0.00049 0.00007 -0.00039 2.69697 R18 2.10127 -0.00002 0.00007 -0.00007 0.00000 2.10127 R19 3.18712 -0.00008 0.00107 0.00006 0.00112 3.18824 R20 2.76608 -0.00003 0.00041 -0.00006 0.00035 2.76644 A1 2.09271 -0.00003 0.00002 -0.00001 0.00001 2.09271 A2 2.09575 0.00001 0.00005 -0.00004 0.00001 2.09576 A3 2.09472 0.00002 -0.00007 0.00005 -0.00001 2.09471 A4 2.10851 0.00000 0.00006 0.00002 0.00011 2.10862 A5 2.08696 0.00000 -0.00001 -0.00006 -0.00008 2.08687 A6 2.08771 0.00001 -0.00005 0.00004 -0.00002 2.08769 A7 2.08082 0.00002 -0.00025 -0.00002 -0.00027 2.08055 A8 2.05838 0.00005 -0.00083 -0.00003 -0.00096 2.05742 A9 2.14382 -0.00006 0.00106 0.00005 0.00121 2.14503 A10 2.08584 0.00004 0.00037 0.00000 0.00034 2.08617 A11 2.16134 0.00003 -0.00110 -0.00004 -0.00097 2.16037 A12 2.03570 -0.00007 0.00068 0.00004 0.00059 2.03629 A13 2.10890 0.00000 -0.00013 0.00002 -0.00008 2.10882 A14 2.08848 0.00000 -0.00002 0.00001 -0.00002 2.08847 A15 2.08580 0.00000 0.00015 -0.00004 0.00010 2.08589 A16 2.08959 -0.00003 -0.00008 -0.00001 -0.00010 2.08949 A17 2.09629 0.00002 -0.00003 0.00006 0.00003 2.09632 A18 2.09730 0.00000 0.00011 -0.00004 0.00007 2.09737 A19 1.93797 0.00000 -0.00099 -0.00006 -0.00107 1.93690 A20 1.98023 0.00000 0.00277 0.00009 0.00294 1.98317 A21 1.91440 0.00002 -0.00078 0.00006 -0.00075 1.91365 A22 1.89648 -0.00001 -0.00056 -0.00002 -0.00061 1.89587 A23 1.85377 -0.00001 -0.00021 0.00000 -0.00020 1.85357 A24 1.87572 0.00000 -0.00040 -0.00008 -0.00049 1.87523 A25 1.95032 -0.00002 0.00135 -0.00007 0.00121 1.95154 A26 2.00605 0.00004 -0.00370 -0.00001 -0.00346 2.00259 A27 1.92873 0.00000 -0.00008 0.00007 -0.00006 1.92867 A28 1.78372 -0.00006 0.00001 -0.00004 -0.00012 1.78361 A29 1.90907 0.00001 -0.00021 0.00009 -0.00010 1.90897 A30 1.87897 0.00003 0.00276 -0.00004 0.00266 1.88163 A31 2.06275 -0.00005 -0.00547 -0.00006 -0.00532 2.05743 A32 1.69612 -0.00004 0.00003 0.00000 0.00015 1.69626 A33 1.87820 0.00001 -0.00037 0.00002 -0.00033 1.87787 A34 1.91895 0.00005 -0.00191 0.00001 -0.00192 1.91702 D1 0.00012 0.00000 -0.00032 0.00005 -0.00027 -0.00015 D2 -3.13844 0.00000 -0.00029 0.00002 -0.00026 -3.13871 D3 3.13942 0.00000 -0.00015 0.00001 -0.00014 3.13928 D4 0.00086 0.00000 -0.00012 -0.00001 -0.00013 0.00072 D5 0.00196 0.00000 0.00006 -0.00010 -0.00004 0.00192 D6 3.14072 0.00000 0.00009 0.00000 0.00009 3.14081 D7 -3.13734 0.00000 -0.00010 -0.00006 -0.00017 -3.13751 D8 0.00142 0.00000 -0.00007 0.00004 -0.00004 0.00138 D9 -0.00044 0.00000 0.00032 0.00005 0.00037 -0.00007 D10 3.12251 0.00000 -0.00064 0.00001 -0.00062 3.12189 D11 3.13813 0.00000 0.00029 0.00007 0.00036 3.13849 D12 -0.02211 0.00000 -0.00067 0.00004 -0.00063 -0.02274 D13 -0.00131 -0.00001 -0.00007 -0.00009 -0.00017 -0.00148 D14 -3.11525 0.00000 0.00178 -0.00009 0.00168 -3.11357 D15 -3.12330 -0.00001 0.00096 -0.00005 0.00090 -3.12240 D16 0.04594 0.00000 0.00281 -0.00005 0.00275 0.04869 D17 0.59343 0.00000 0.01552 0.00034 0.01584 0.60927 D18 2.73538 -0.00001 0.01606 0.00034 0.01638 2.75175 D19 -1.45011 0.00000 0.01685 0.00033 0.01718 -1.43293 D20 -2.56753 0.00000 0.01451 0.00030 0.01479 -2.55274 D21 -0.42558 -0.00001 0.01505 0.00030 0.01533 -0.41025 D22 1.67211 0.00000 0.01584 0.00030 0.01614 1.68825 D23 0.00343 0.00001 -0.00018 0.00004 -0.00014 0.00329 D24 -3.13596 0.00001 -0.00011 0.00000 -0.00011 -3.13607 D25 3.11933 0.00000 -0.00194 0.00004 -0.00188 3.11745 D26 -0.02006 0.00000 -0.00186 -0.00001 -0.00186 -0.02191 D27 -2.22521 0.00001 -0.02288 -0.00016 -0.02307 -2.24828 D28 -0.20285 -0.00006 -0.02438 -0.00027 -0.02467 -0.22752 D29 1.92782 0.00001 -0.02349 -0.00028 -0.02374 1.90408 D30 0.94330 0.00002 -0.02107 -0.00016 -0.02127 0.92204 D31 2.96567 -0.00005 -0.02258 -0.00027 -0.02287 2.94280 D32 -1.18686 0.00002 -0.02168 -0.00028 -0.02193 -1.20879 D33 -0.00376 0.00000 0.00019 0.00005 0.00024 -0.00351 D34 3.14067 0.00000 0.00016 -0.00004 0.00012 3.14079 D35 3.13563 0.00000 0.00011 0.00010 0.00022 3.13585 D36 -0.00312 0.00000 0.00009 0.00000 0.00009 -0.00303 D37 0.81303 0.00004 -0.01172 -0.00025 -0.01195 0.80108 D38 -1.17012 0.00000 -0.00956 -0.00026 -0.00983 -1.17995 D39 2.97771 0.00004 -0.01148 -0.00027 -0.01174 2.96597 D40 0.99456 -0.00001 -0.00932 -0.00029 -0.00962 0.98495 D41 -1.30647 0.00002 -0.01221 -0.00032 -0.01253 -1.31900 D42 2.99357 -0.00002 -0.01005 -0.00033 -0.01041 2.98316 D43 0.81462 0.00010 0.02523 0.00028 0.02556 0.84018 D44 2.93057 0.00005 0.02492 0.00017 0.02512 2.95569 D45 -1.34271 0.00005 0.02578 0.00023 0.02599 -1.31672 D46 -1.05513 -0.00007 -0.00770 -0.00001 -0.00780 -1.06293 D47 0.89485 -0.00006 -0.00862 0.00002 -0.00864 0.88622 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.039145 0.001800 NO RMS Displacement 0.011943 0.001200 NO Predicted change in Energy=-4.378316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.485955 -0.777261 -0.308457 2 6 0 -2.202136 -1.318363 -0.317975 3 6 0 -1.068421 -0.488755 -0.210498 4 6 0 -1.243950 0.899988 -0.092746 5 6 0 -2.544122 1.436250 -0.086041 6 6 0 -3.659093 0.607048 -0.190763 7 1 0 0.285686 -2.030046 -0.860273 8 1 0 -4.353632 -1.429361 -0.394425 9 1 0 -2.073710 -2.395453 -0.412484 10 6 0 0.272657 -1.138866 -0.201901 11 6 0 -0.107200 1.882959 -0.006799 12 1 0 -2.682622 2.513813 0.000001 13 1 0 -4.660351 1.033373 -0.183698 14 1 0 -0.220893 2.571083 0.858104 15 8 0 1.171018 1.297874 0.239496 16 8 0 1.443393 0.285871 -2.120067 17 16 0 1.627327 -0.025971 -0.701606 18 1 0 -0.034387 2.477134 -0.943856 19 1 0 0.502991 -1.505324 0.819743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393224 0.000000 3 C 2.436659 1.408939 0.000000 4 C 2.808253 2.426918 1.404737 0.000000 5 C 2.415812 2.785433 2.428750 1.406438 0.000000 6 C 1.400050 2.417874 2.812963 2.434818 1.393450 7 H 4.012387 2.643830 2.152067 3.393227 4.541196 8 H 1.088801 2.155714 3.422160 3.897050 3.403110 9 H 2.150303 1.088829 2.164925 3.413308 3.874248 10 C 3.777470 2.484007 1.490371 2.543411 3.818230 11 C 4.310888 3.838496 2.567191 1.505264 2.478793 12 H 3.401715 3.875248 3.415461 2.163980 1.089830 13 H 2.161751 3.404631 3.901225 3.420213 2.156449 14 H 4.820053 4.520650 3.350049 2.177917 2.752572 15 O 5.127752 4.305071 2.899936 2.469974 3.731941 16 O 5.358233 4.371611 3.248956 3.421840 4.621786 17 S 5.183113 4.059832 2.778923 3.077718 4.462958 18 H 4.786245 4.415502 3.225452 2.162133 2.849220 19 H 4.208872 2.940590 2.136385 3.109657 4.331073 6 7 8 9 10 6 C 0.000000 7 H 4.792055 0.000000 8 H 2.161209 4.701182 0.000000 9 H 3.402589 2.429154 2.476228 0.000000 10 C 4.301976 1.108073 4.639397 2.669980 0.000000 11 C 3.778589 4.024225 5.399436 4.726156 3.051849 12 H 2.150731 5.495233 4.300753 4.964052 4.702818 13 H 1.088265 5.857096 2.490691 4.301152 5.390131 14 H 4.096191 4.937594 5.886588 5.451038 3.889849 15 O 4.898198 3.615018 6.193660 4.959234 2.634309 16 O 5.464498 2.879382 6.286920 4.740818 2.660801 17 S 5.348637 2.416918 6.151076 4.404056 1.823011 18 H 4.147634 4.519304 5.849655 5.308795 3.704082 19 H 4.775582 1.773417 5.006671 2.991672 1.109551 11 12 13 14 15 11 C 0.000000 12 H 2.651569 0.000000 13 H 4.635113 2.477269 0.000000 14 H 1.111080 2.607629 4.812348 0.000000 15 O 1.427175 4.048012 5.852685 1.985234 0.000000 16 O 3.069354 5.146107 6.447013 4.106281 2.581836 17 S 2.671209 5.051576 6.397291 3.548705 1.687145 18 H 1.111945 2.811647 4.905286 1.814021 2.060091 19 H 3.540617 5.193609 5.840546 4.140360 2.939536 16 17 18 19 16 O 0.000000 17 S 1.463936 0.000000 18 H 2.892912 3.014218 0.000000 19 H 3.568644 2.401483 4.388511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956809 -0.860935 0.129778 2 6 0 1.717873 -1.443622 -0.128271 3 6 0 0.558545 -0.651794 -0.246912 4 6 0 0.662312 0.741559 -0.101704 5 6 0 1.917371 1.319610 0.160499 6 6 0 3.058473 0.527955 0.273961 7 1 0 -0.770575 -2.334001 -0.059796 8 1 0 3.844665 -1.484493 0.221281 9 1 0 1.644620 -2.524556 -0.236733 10 6 0 -0.728079 -1.340671 -0.548996 11 6 0 -0.512166 1.680304 -0.173669 12 1 0 1.999484 2.399897 0.278682 13 1 0 4.024415 0.986579 0.476298 14 1 0 -0.331183 2.514242 -0.885210 15 8 0 -1.710157 1.099772 -0.688086 16 8 0 -2.219477 -0.322843 1.405389 17 16 0 -2.201107 -0.385909 -0.057073 18 1 0 -0.740432 2.096352 0.831925 19 1 0 -0.803029 -1.529334 -1.639817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1465613 0.7374100 0.6160332 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 343.1321138210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001513 0.000648 0.000064 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780080836328E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023326 0.000012680 -0.000001309 2 6 0.000031904 0.000005127 0.000002294 3 6 -0.000020170 0.000003756 -0.000007427 4 6 0.000009768 -0.000004628 0.000021715 5 6 0.000033146 0.000005316 0.000001928 6 6 -0.000015641 -0.000016126 -0.000000877 7 1 0.000001191 -0.000006093 -0.000003182 8 1 0.000002871 -0.000004360 0.000000530 9 1 -0.000004102 -0.000002724 0.000000046 10 6 0.000007283 0.000022740 0.000004111 11 6 0.000019781 -0.000017829 -0.000052951 12 1 -0.000004469 0.000003223 -0.000001041 13 1 0.000001597 0.000005549 -0.000000566 14 1 0.000004360 -0.000001070 0.000007006 15 8 -0.000038856 -0.000014379 0.000032007 16 8 -0.000000166 -0.000006065 0.000012254 17 16 -0.000007522 0.000026200 -0.000023835 18 1 -0.000002106 -0.000008723 0.000006138 19 1 0.000004460 -0.000002596 0.000003160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052951 RMS 0.000015209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035787 RMS 0.000007807 Search for a local minimum. Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 30 33 34 35 36 37 38 DE= -3.88D-06 DEPred=-4.38D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 4.6349D-01 2.6167D-01 Trust test= 8.86D-01 RLast= 8.72D-02 DXMaxT set to 2.76D-01 ITU= 1 1 -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00034 0.00342 0.00900 0.01425 0.01646 Eigenvalues --- 0.02044 0.02051 0.02104 0.02117 0.02129 Eigenvalues --- 0.02140 0.04010 0.04464 0.05603 0.05936 Eigenvalues --- 0.07174 0.08932 0.10209 0.10467 0.11662 Eigenvalues --- 0.12027 0.15672 0.15967 0.16001 0.16012 Eigenvalues --- 0.16576 0.19252 0.20807 0.21990 0.22409 Eigenvalues --- 0.22838 0.24618 0.24952 0.30728 0.32108 Eigenvalues --- 0.32595 0.33016 0.33545 0.34890 0.34915 Eigenvalues --- 0.34992 0.35087 0.36191 0.39396 0.41617 Eigenvalues --- 0.42112 0.45664 0.46498 0.49159 0.56855 Eigenvalues --- 0.64260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.63546596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67675 -0.90535 0.24285 -0.01237 -0.00188 Iteration 1 RMS(Cart)= 0.00291247 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00002 -0.00001 0.00004 0.00003 2.63284 R2 2.64571 0.00000 0.00002 -0.00003 -0.00001 2.64570 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66251 -0.00001 0.00005 -0.00004 0.00001 2.66252 R5 2.05759 0.00000 0.00000 0.00000 0.00001 2.05760 R6 2.65457 -0.00002 -0.00003 0.00000 -0.00002 2.65454 R7 2.81639 0.00000 0.00011 -0.00002 0.00009 2.81648 R8 2.65778 -0.00001 0.00000 -0.00004 -0.00004 2.65775 R9 2.84454 -0.00002 -0.00001 -0.00002 -0.00002 2.84451 R10 2.63324 0.00002 -0.00001 0.00004 0.00003 2.63327 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09395 0.00001 0.00009 0.00002 0.00011 2.09406 R14 3.44499 -0.00001 -0.00005 -0.00001 -0.00008 3.44492 R15 2.09675 0.00000 0.00003 0.00000 0.00004 2.09678 R16 2.09964 0.00000 -0.00003 0.00001 -0.00002 2.09962 R17 2.69697 -0.00004 -0.00003 0.00000 -0.00003 2.69694 R18 2.10127 -0.00001 -0.00002 -0.00001 -0.00002 2.10125 R19 3.18824 -0.00002 0.00017 0.00003 0.00019 3.18843 R20 2.76644 -0.00001 0.00008 0.00000 0.00008 2.76652 A1 2.09271 -0.00001 0.00001 -0.00001 0.00000 2.09271 A2 2.09576 0.00000 0.00000 -0.00003 -0.00003 2.09574 A3 2.09471 0.00001 -0.00001 0.00004 0.00003 2.09474 A4 2.10862 0.00000 0.00002 0.00001 0.00004 2.10866 A5 2.08687 0.00000 -0.00002 -0.00003 -0.00006 2.08682 A6 2.08769 0.00000 0.00000 0.00002 0.00001 2.08770 A7 2.08055 0.00000 -0.00007 0.00000 -0.00007 2.08048 A8 2.05742 0.00001 -0.00023 -0.00001 -0.00027 2.05715 A9 2.14503 -0.00001 0.00029 0.00001 0.00034 2.14538 A10 2.08617 0.00001 0.00007 0.00000 0.00006 2.08624 A11 2.16037 0.00000 -0.00029 0.00001 -0.00022 2.16015 A12 2.03629 -0.00001 0.00021 -0.00001 0.00015 2.03644 A13 2.10882 0.00000 -0.00002 0.00001 0.00000 2.10882 A14 2.08847 0.00000 0.00000 0.00002 0.00001 2.08848 A15 2.08589 0.00000 0.00002 -0.00003 -0.00001 2.08588 A16 2.08949 -0.00001 -0.00002 -0.00001 -0.00003 2.08946 A17 2.09632 0.00001 0.00000 0.00004 0.00004 2.09636 A18 2.09737 0.00000 0.00001 -0.00003 -0.00001 2.09736 A19 1.93690 0.00000 -0.00026 -0.00005 -0.00032 1.93658 A20 1.98317 0.00000 0.00068 0.00009 0.00079 1.98396 A21 1.91365 0.00000 -0.00013 0.00000 -0.00014 1.91352 A22 1.89587 0.00000 -0.00015 -0.00005 -0.00021 1.89566 A23 1.85357 0.00000 -0.00006 0.00000 -0.00006 1.85351 A24 1.87523 0.00000 -0.00012 0.00001 -0.00012 1.87512 A25 1.95154 -0.00001 0.00027 -0.00002 0.00022 1.95176 A26 2.00259 0.00001 -0.00080 -0.00004 -0.00075 2.00184 A27 1.92867 0.00000 0.00007 0.00001 0.00007 1.92873 A28 1.78361 -0.00001 0.00000 0.00000 -0.00003 1.78358 A29 1.90897 0.00000 -0.00002 0.00002 0.00001 1.90897 A30 1.88163 0.00000 0.00052 0.00002 0.00051 1.88213 A31 2.05743 -0.00001 -0.00113 0.00002 -0.00104 2.05639 A32 1.69626 -0.00001 0.00019 0.00002 0.00025 1.69651 A33 1.87787 0.00000 -0.00017 0.00001 -0.00014 1.87773 A34 1.91702 0.00001 -0.00043 -0.00004 -0.00048 1.91654 D1 -0.00015 0.00000 -0.00005 -0.00002 -0.00007 -0.00022 D2 -3.13871 0.00000 -0.00002 -0.00004 -0.00006 -3.13877 D3 3.13928 0.00000 -0.00003 0.00000 -0.00002 3.13925 D4 0.00072 0.00000 0.00000 -0.00002 -0.00001 0.00071 D5 0.00192 0.00000 -0.00002 -0.00002 -0.00004 0.00189 D6 3.14081 0.00000 -0.00003 0.00003 0.00000 3.14081 D7 -3.13751 0.00000 -0.00005 -0.00004 -0.00008 -3.13759 D8 0.00138 0.00000 -0.00006 0.00001 -0.00005 0.00133 D9 -0.00007 0.00000 0.00010 0.00003 0.00014 0.00007 D10 3.12189 0.00000 0.00005 -0.00006 -0.00001 3.12188 D11 3.13849 0.00000 0.00007 0.00005 0.00012 3.13861 D12 -0.02274 0.00000 0.00002 -0.00004 -0.00002 -0.02276 D13 -0.00148 0.00000 -0.00008 -0.00001 -0.00009 -0.00157 D14 -3.11357 0.00000 0.00025 -0.00010 0.00015 -3.11342 D15 -3.12240 0.00000 -0.00001 0.00009 0.00007 -3.12233 D16 0.04869 0.00000 0.00031 0.00000 0.00031 0.04900 D17 0.60927 0.00000 0.00383 0.00038 0.00421 0.61348 D18 2.75175 0.00000 0.00393 0.00035 0.00427 2.75602 D19 -1.43293 0.00000 0.00414 0.00041 0.00455 -1.42838 D20 -2.55274 0.00000 0.00377 0.00029 0.00405 -2.54868 D21 -0.41025 0.00000 0.00387 0.00025 0.00411 -0.40614 D22 1.68825 0.00000 0.00408 0.00032 0.00440 1.69265 D23 0.00329 0.00000 0.00001 -0.00002 -0.00002 0.00327 D24 -3.13607 0.00000 0.00003 -0.00005 -0.00002 -3.13609 D25 3.11745 0.00000 -0.00031 0.00006 -0.00024 3.11720 D26 -0.02191 0.00000 -0.00029 0.00003 -0.00025 -0.02217 D27 -2.24828 0.00000 -0.00486 -0.00019 -0.00506 -2.25334 D28 -0.22752 -0.00001 -0.00521 -0.00023 -0.00544 -0.23296 D29 1.90408 0.00000 -0.00506 -0.00022 -0.00527 1.89881 D30 0.92204 0.00000 -0.00454 -0.00028 -0.00483 0.91721 D31 2.94280 -0.00001 -0.00489 -0.00031 -0.00521 2.93759 D32 -1.20879 0.00000 -0.00474 -0.00031 -0.00504 -1.21383 D33 -0.00351 0.00000 0.00004 0.00004 0.00008 -0.00343 D34 3.14079 0.00000 0.00006 -0.00001 0.00005 3.14084 D35 3.13585 0.00000 0.00002 0.00006 0.00009 3.13594 D36 -0.00303 0.00000 0.00004 0.00001 0.00005 -0.00298 D37 0.80108 0.00001 -0.00313 -0.00027 -0.00340 0.79768 D38 -1.17995 0.00000 -0.00269 -0.00025 -0.00294 -1.18289 D39 2.96597 0.00000 -0.00311 -0.00031 -0.00342 2.96255 D40 0.98495 0.00000 -0.00267 -0.00029 -0.00296 0.98199 D41 -1.31900 0.00000 -0.00332 -0.00033 -0.00365 -1.32264 D42 2.98316 0.00000 -0.00288 -0.00030 -0.00319 2.97997 D43 0.84018 0.00002 0.00525 0.00017 0.00544 0.84563 D44 2.95569 0.00001 0.00515 0.00013 0.00530 2.96099 D45 -1.31672 0.00001 0.00533 0.00017 0.00549 -1.31123 D46 -1.06293 -0.00001 -0.00121 0.00007 -0.00117 -1.06410 D47 0.88622 -0.00001 -0.00143 0.00009 -0.00136 0.88486 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010405 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-1.761497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486301 -0.777341 -0.307101 2 6 0 -2.202415 -1.318308 -0.317562 3 6 0 -1.068666 -0.488600 -0.211114 4 6 0 -1.244303 0.900109 -0.093266 5 6 0 -2.544495 1.436256 -0.085549 6 6 0 -3.659494 0.606955 -0.189389 7 1 0 0.285531 -2.027768 -0.865233 8 1 0 -4.353954 -1.429571 -0.392305 9 1 0 -2.074004 -2.395407 -0.412026 10 6 0 0.272327 -1.139001 -0.203515 11 6 0 -0.107419 1.883015 -0.008559 12 1 0 -2.683029 2.513812 0.000594 13 1 0 -4.660772 1.033216 -0.181585 14 1 0 -0.222618 2.574636 0.853339 15 8 0 1.169496 1.297534 0.243410 16 8 0 1.448899 0.288152 -2.116111 17 16 0 1.628632 -0.025606 -0.697491 18 1 0 -0.032083 2.473401 -0.947794 19 1 0 0.501271 -1.509490 0.817008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.436707 1.408947 0.000000 4 C 2.808223 2.426862 1.404724 0.000000 5 C 2.415801 2.785403 2.428767 1.406418 0.000000 6 C 1.400045 2.417880 2.813024 2.434815 1.393465 7 H 4.012704 2.644457 2.151920 3.392461 4.540531 8 H 1.088801 2.155711 3.422188 3.897020 3.403117 9 H 2.150286 1.088833 2.164944 3.413274 3.874222 10 C 3.777408 2.483849 1.490417 2.543677 3.818423 11 C 4.310853 3.838353 2.567018 1.505252 2.478883 12 H 3.401706 3.875223 3.415475 2.163973 1.089834 13 H 2.161771 3.404655 3.901285 3.420201 2.156453 14 H 4.820165 4.521682 3.351458 2.178059 2.751096 15 O 5.126851 4.304311 2.899351 2.469357 3.731111 16 O 5.363207 4.375795 3.251230 3.423409 4.624773 17 S 5.184597 4.061076 2.779630 3.078277 4.463911 18 H 4.786379 4.414135 3.223454 2.162162 2.851552 19 H 4.207183 2.938319 2.136341 3.111559 4.332288 6 7 8 9 10 6 C 0.000000 7 H 4.791842 0.000000 8 H 2.161224 4.701736 0.000000 9 H 3.402576 2.430630 2.476166 0.000000 10 C 4.302067 1.108130 4.639240 2.669701 0.000000 11 C 3.778659 4.022751 5.399402 4.726006 3.052014 12 H 2.150739 5.494356 4.300771 4.964030 4.703066 13 H 1.088264 5.856869 2.490756 4.301155 5.390220 14 H 4.095261 4.939011 5.886700 5.452532 3.892687 15 O 4.897280 3.614985 6.192716 4.958599 2.634645 16 O 5.468965 2.877778 6.292471 4.745128 2.660659 17 S 5.350007 2.416757 6.152690 4.405333 1.822971 18 H 4.149327 4.513117 5.849815 5.306768 3.700819 19 H 4.775368 1.773441 5.004202 2.987878 1.109570 11 12 13 14 15 11 C 0.000000 12 H 2.651746 0.000000 13 H 4.635204 2.477260 0.000000 14 H 1.111071 2.604706 4.810847 0.000000 15 O 1.427160 4.047251 5.851710 1.985191 0.000000 16 O 3.067164 5.148479 6.451790 4.103610 2.581522 17 S 2.670455 5.052364 6.398739 3.548726 1.687246 18 H 1.111933 2.815775 4.907746 1.814010 2.060442 19 H 3.544172 5.195504 5.840311 4.147942 2.941925 16 17 18 19 16 O 0.000000 17 S 1.463977 0.000000 18 H 2.886796 3.010924 0.000000 19 H 3.568291 2.401367 4.388897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957769 -0.860583 0.129213 2 6 0 1.718655 -1.443676 -0.127136 3 6 0 0.558972 -0.652210 -0.244810 4 6 0 0.662660 0.741232 -0.100520 5 6 0 1.917863 1.319725 0.159911 6 6 0 3.059292 0.528400 0.272554 7 1 0 -0.770553 -2.333228 -0.051680 8 1 0 3.845853 -1.483924 0.219992 9 1 0 1.645580 -2.524686 -0.234998 10 6 0 -0.727659 -1.341949 -0.545113 11 6 0 -0.512298 1.679438 -0.171432 12 1 0 1.999870 2.400105 0.277351 13 1 0 4.025340 0.987381 0.473563 14 1 0 -0.330820 2.515969 -0.879781 15 8 0 -1.708326 1.099056 -0.690526 16 8 0 -2.223774 -0.320136 1.403385 17 16 0 -2.201606 -0.385731 -0.058954 18 1 0 -0.742831 2.091813 0.835145 19 1 0 -0.801475 -1.535358 -1.635201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482626 0.7370442 0.6156995 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 343.1241762061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000339 0.000171 0.000025 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082556229E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012451 0.000012165 0.000000826 2 6 0.000017871 0.000003177 0.000000632 3 6 -0.000012281 -0.000007579 -0.000001213 4 6 -0.000002223 0.000006326 0.000006928 5 6 0.000018430 0.000002543 0.000000352 6 6 -0.000007672 -0.000014102 -0.000001178 7 1 -0.000000146 -0.000000672 -0.000001050 8 1 0.000002207 -0.000002067 -0.000000277 9 1 -0.000002551 -0.000000957 0.000000019 10 6 0.000003024 0.000003541 -0.000000045 11 6 0.000012176 -0.000008128 -0.000015707 12 1 -0.000002999 0.000000713 -0.000000854 13 1 0.000001548 0.000002808 -0.000000162 14 1 0.000001272 0.000000618 0.000003054 15 8 -0.000016189 -0.000004904 0.000006278 16 8 -0.000000127 -0.000002454 0.000005592 17 16 -0.000000930 0.000010817 -0.000006163 18 1 -0.000001788 -0.000002689 0.000002632 19 1 0.000002831 0.000000844 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018430 RMS 0.000006779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015089 RMS 0.000003215 Search for a local minimum. Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 30 33 34 35 36 37 38 39 DE= -1.72D-07 DEPred=-1.76D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.07D-02 DXMaxT set to 2.76D-01 ITU= 0 1 1 -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00034 0.00355 0.00908 0.01427 0.01647 Eigenvalues --- 0.02045 0.02052 0.02104 0.02117 0.02131 Eigenvalues --- 0.02142 0.04024 0.04532 0.05573 0.05940 Eigenvalues --- 0.07160 0.08929 0.10220 0.10482 0.11620 Eigenvalues --- 0.12018 0.15502 0.15964 0.16001 0.16011 Eigenvalues --- 0.16613 0.19261 0.20791 0.21989 0.22388 Eigenvalues --- 0.22798 0.24617 0.24950 0.30625 0.32101 Eigenvalues --- 0.32590 0.32972 0.33555 0.34890 0.34915 Eigenvalues --- 0.34992 0.35086 0.36215 0.39327 0.41601 Eigenvalues --- 0.41969 0.45654 0.46521 0.48783 0.56840 Eigenvalues --- 0.64157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.26289042D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21811 -0.16680 -0.09393 0.03570 0.00692 Iteration 1 RMS(Cart)= 0.00076057 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00001 0.00000 0.00002 0.00002 2.63286 R2 2.64570 -0.00001 0.00000 -0.00002 -0.00002 2.64568 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 -0.00001 0.00001 -0.00002 -0.00001 2.66251 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65454 0.00000 -0.00001 0.00002 0.00001 2.65456 R7 2.81648 0.00000 0.00003 0.00001 0.00003 2.81651 R8 2.65775 -0.00001 -0.00001 -0.00002 -0.00002 2.65772 R9 2.84451 -0.00001 -0.00001 0.00000 0.00000 2.84451 R10 2.63327 0.00001 0.00000 0.00002 0.00002 2.63329 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09406 0.00000 0.00003 0.00000 0.00002 2.09409 R14 3.44492 0.00000 -0.00001 0.00001 -0.00001 3.44491 R15 2.09678 0.00000 0.00001 0.00000 0.00001 2.09679 R16 2.09962 0.00000 0.00000 0.00001 0.00000 2.09962 R17 2.69694 -0.00002 -0.00001 -0.00001 -0.00002 2.69692 R18 2.10125 0.00000 -0.00001 -0.00001 -0.00001 2.10124 R19 3.18843 -0.00001 0.00005 -0.00002 0.00003 3.18846 R20 2.76652 -0.00001 0.00002 -0.00001 0.00001 2.76653 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09574 0.00000 -0.00001 -0.00002 -0.00002 2.09571 A3 2.09474 0.00000 0.00000 0.00002 0.00002 2.09476 A4 2.10866 0.00000 0.00001 0.00000 0.00001 2.10867 A5 2.08682 0.00000 -0.00001 -0.00002 -0.00003 2.08679 A6 2.08770 0.00000 0.00000 0.00001 0.00002 2.08772 A7 2.08048 0.00000 -0.00002 0.00000 -0.00002 2.08046 A8 2.05715 0.00001 -0.00007 0.00002 -0.00006 2.05709 A9 2.14538 -0.00001 0.00009 -0.00001 0.00008 2.14546 A10 2.08624 0.00000 0.00002 0.00000 0.00002 2.08625 A11 2.16015 0.00000 -0.00008 0.00000 -0.00006 2.16009 A12 2.03644 0.00000 0.00006 0.00000 0.00005 2.03649 A13 2.10882 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08848 0.00000 0.00000 0.00002 0.00002 2.08850 A15 2.08588 0.00000 0.00000 -0.00002 -0.00002 2.08586 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08946 A17 2.09636 0.00000 0.00001 0.00002 0.00002 2.09639 A18 2.09736 0.00000 0.00000 -0.00002 -0.00002 2.09734 A19 1.93658 0.00000 -0.00009 0.00000 -0.00009 1.93649 A20 1.98396 0.00000 0.00021 0.00000 0.00021 1.98417 A21 1.91352 0.00000 -0.00003 0.00001 -0.00002 1.91349 A22 1.89566 0.00000 -0.00005 0.00001 -0.00005 1.89561 A23 1.85351 0.00000 -0.00001 0.00001 0.00000 1.85351 A24 1.87512 0.00000 -0.00004 -0.00003 -0.00006 1.87506 A25 1.95176 0.00000 0.00007 -0.00001 0.00006 1.95182 A26 2.00184 0.00000 -0.00023 0.00001 -0.00020 2.00164 A27 1.92873 0.00000 0.00002 0.00000 0.00002 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78356 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90898 A30 1.88213 0.00000 0.00015 0.00001 0.00015 1.88228 A31 2.05639 0.00000 -0.00030 0.00001 -0.00027 2.05611 A32 1.69651 0.00000 0.00006 -0.00001 0.00006 1.69658 A33 1.87773 0.00000 -0.00005 0.00000 -0.00005 1.87768 A34 1.91654 0.00000 -0.00013 0.00001 -0.00012 1.91643 D1 -0.00022 0.00000 -0.00002 0.00001 -0.00001 -0.00023 D2 -3.13877 0.00000 -0.00002 0.00002 0.00000 -3.13876 D3 3.13925 0.00000 -0.00001 -0.00001 -0.00002 3.13924 D4 0.00071 0.00000 0.00000 0.00000 -0.00001 0.00070 D5 0.00189 0.00000 -0.00001 -0.00001 -0.00002 0.00186 D6 3.14081 0.00000 0.00000 -0.00002 -0.00002 3.14079 D7 -3.13759 0.00000 -0.00002 0.00001 -0.00001 -3.13760 D8 0.00133 0.00000 -0.00002 0.00001 -0.00001 0.00132 D9 0.00007 0.00000 0.00004 0.00000 0.00004 0.00011 D10 3.12188 0.00000 0.00001 0.00004 0.00005 3.12194 D11 3.13861 0.00000 0.00003 0.00000 0.00003 3.13864 D12 -0.02276 0.00000 0.00001 0.00003 0.00004 -0.02272 D13 -0.00157 0.00000 -0.00003 -0.00002 -0.00005 -0.00161 D14 -3.11342 0.00000 0.00005 0.00000 0.00005 -3.11338 D15 -3.12233 0.00000 0.00000 -0.00006 -0.00005 -3.12238 D16 0.04900 0.00000 0.00007 -0.00003 0.00004 0.04904 D17 0.61348 0.00000 0.00116 -0.00007 0.00109 0.61457 D18 2.75602 0.00000 0.00118 -0.00006 0.00112 2.75714 D19 -1.42838 0.00000 0.00124 -0.00008 0.00116 -1.42722 D20 -2.54868 0.00000 0.00113 -0.00003 0.00110 -2.54758 D21 -0.40614 0.00000 0.00115 -0.00002 0.00113 -0.40501 D22 1.69265 0.00000 0.00122 -0.00005 0.00117 1.69382 D23 0.00327 0.00000 0.00000 0.00002 0.00002 0.00329 D24 -3.13609 0.00000 0.00000 0.00003 0.00003 -3.13607 D25 3.11720 0.00000 -0.00007 0.00000 -0.00007 3.11713 D26 -0.02217 0.00000 -0.00007 0.00001 -0.00006 -0.02223 D27 -2.25334 0.00000 -0.00138 0.00007 -0.00131 -2.25465 D28 -0.23296 0.00000 -0.00149 0.00007 -0.00142 -0.23438 D29 1.89881 0.00000 -0.00145 0.00008 -0.00136 1.89744 D30 0.91721 0.00000 -0.00132 0.00010 -0.00122 0.91599 D31 2.93759 0.00000 -0.00142 0.00009 -0.00133 2.93625 D32 -1.21383 0.00000 -0.00138 0.00010 -0.00127 -1.21510 D33 -0.00343 0.00000 0.00002 0.00000 0.00002 -0.00341 D34 3.14084 0.00000 0.00002 0.00000 0.00002 3.14085 D35 3.13594 0.00000 0.00002 -0.00001 0.00001 3.13595 D36 -0.00298 0.00000 0.00002 -0.00001 0.00001 -0.00297 D37 0.79768 0.00000 -0.00095 0.00004 -0.00091 0.79677 D38 -1.18289 0.00000 -0.00082 0.00003 -0.00079 -1.18368 D39 2.96255 0.00000 -0.00096 0.00004 -0.00091 2.96164 D40 0.98199 0.00000 -0.00083 0.00003 -0.00080 0.98119 D41 -1.32264 0.00000 -0.00101 0.00004 -0.00097 -1.32361 D42 2.97997 0.00000 -0.00088 0.00003 -0.00085 2.97912 D43 0.84563 0.00001 0.00149 -0.00003 0.00146 0.84709 D44 2.96099 0.00000 0.00145 -0.00004 0.00141 2.96241 D45 -1.31123 0.00000 0.00151 -0.00004 0.00147 -1.30976 D46 -1.06410 0.00000 -0.00031 -0.00002 -0.00033 -1.06443 D47 0.88486 0.00000 -0.00036 -0.00002 -0.00039 0.88448 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-1.356774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486396 -0.777356 -0.306730 2 6 0 -2.202489 -1.318296 -0.317419 3 6 0 -1.068735 -0.488572 -0.211240 4 6 0 -1.244399 0.900140 -0.093377 5 6 0 -2.544588 1.436258 -0.085433 6 6 0 -3.659600 0.606929 -0.189045 7 1 0 0.285482 -2.027155 -0.866565 8 1 0 -4.354035 -1.429629 -0.391748 9 1 0 -2.074100 -2.395400 -0.411867 10 6 0 0.272246 -1.139040 -0.203952 11 6 0 -0.107471 1.883020 -0.009005 12 1 0 -2.683145 2.513813 0.000698 13 1 0 -4.660874 1.033192 -0.181081 14 1 0 -0.223052 2.575555 0.852109 15 8 0 1.169086 1.297430 0.244445 16 8 0 1.450315 0.288772 -2.115074 17 16 0 1.628968 -0.025494 -0.696423 18 1 0 -0.031485 2.472415 -0.948803 19 1 0 0.500875 -1.510589 0.816261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.436719 1.408941 0.000000 4 C 2.808214 2.426847 1.404731 0.000000 5 C 2.415795 2.785393 2.428773 1.406406 0.000000 6 C 1.400034 2.417879 2.813040 2.434814 1.393475 7 H 4.012789 2.644625 2.151882 3.392257 4.540341 8 H 1.088800 2.155706 3.422187 3.897010 3.403122 9 H 2.150279 1.088834 2.164950 3.413272 3.874213 10 C 3.777403 2.483812 1.490434 2.543755 3.818476 11 C 4.310844 3.838312 2.566978 1.505250 2.478906 12 H 3.401694 3.875214 3.415487 2.163974 1.089836 13 H 2.161775 3.404664 3.901299 3.420190 2.156450 14 H 4.820201 4.521951 3.351830 2.178098 2.750729 15 O 5.126602 4.304095 2.899189 2.469185 3.730880 16 O 5.364500 4.376895 3.251840 3.423816 4.625518 17 S 5.184989 4.061409 2.779829 3.078425 4.464146 18 H 4.786406 4.413773 3.222938 2.162167 2.852142 19 H 4.206788 2.937752 2.136341 3.112079 4.332644 6 7 8 9 10 6 C 0.000000 7 H 4.791774 0.000000 8 H 2.161226 4.701872 0.000000 9 H 3.402563 2.431045 2.476130 0.000000 10 C 4.302097 1.108143 4.639201 2.669646 0.000000 11 C 3.778682 4.022349 5.399393 4.725972 3.052054 12 H 2.150738 5.494114 4.300770 4.964023 4.703143 13 H 1.088262 5.856795 2.490787 4.301152 5.390250 14 H 4.095040 4.939371 5.886740 5.452927 3.893430 15 O 4.897031 3.614964 6.192452 4.958427 2.634723 16 O 5.470104 2.877348 6.293905 4.746283 2.660617 17 S 5.350359 2.416724 6.153109 4.405694 1.822967 18 H 4.149757 4.511471 5.849846 5.306242 3.699955 19 H 4.775360 1.773454 5.003597 2.986919 1.109574 11 12 13 14 15 11 C 0.000000 12 H 2.651809 0.000000 13 H 4.635224 2.477235 0.000000 14 H 1.111072 2.603992 4.810471 0.000000 15 O 1.427148 4.047059 5.851439 1.985172 0.000000 16 O 3.066570 5.149058 6.452993 4.102890 2.581436 17 S 2.670241 5.052562 6.399102 3.548716 1.687262 18 H 1.111927 2.816837 4.908361 1.814006 2.060535 19 H 3.545099 5.196050 5.840305 4.149931 2.942524 16 17 18 19 16 O 0.000000 17 S 1.463984 0.000000 18 H 2.885172 3.010042 0.000000 19 H 3.568174 2.401316 4.388984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958026 -0.860475 0.129062 2 6 0 1.718866 -1.443685 -0.126860 3 6 0 0.559092 -0.652326 -0.244288 4 6 0 0.662752 0.741149 -0.100235 5 6 0 1.917976 1.319758 0.159767 6 6 0 3.059499 0.528520 0.272204 7 1 0 -0.770539 -2.333020 -0.049503 8 1 0 3.846160 -1.483768 0.219667 9 1 0 1.645860 -2.524717 -0.234561 10 6 0 -0.727554 -1.342297 -0.544075 11 6 0 -0.512344 1.679199 -0.170869 12 1 0 1.999962 2.400158 0.277045 13 1 0 4.025559 0.987611 0.472898 14 1 0 -0.330751 2.516405 -0.878393 15 8 0 -1.707841 1.098843 -0.691182 16 8 0 -2.224880 -0.319406 1.402870 17 16 0 -2.201736 -0.385680 -0.059430 18 1 0 -0.743462 2.090621 0.835957 19 1 0 -0.801121 -1.536964 -1.633959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487108 0.7369490 0.6156147 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 343.1223199784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000044 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082693725E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007381 0.000007291 -0.000000139 2 6 0.000011797 0.000001604 0.000000706 3 6 -0.000005322 -0.000006421 -0.000001491 4 6 -0.000003191 0.000004806 0.000000571 5 6 0.000011840 0.000001926 0.000000558 6 6 -0.000005041 -0.000008672 -0.000000639 7 1 -0.000000355 0.000000505 -0.000000390 8 1 0.000000870 -0.000001330 0.000000155 9 1 -0.000001208 -0.000000418 0.000000302 10 6 0.000000586 0.000001649 0.000001025 11 6 0.000003909 -0.000003140 -0.000002590 12 1 -0.000001395 0.000000126 -0.000000198 13 1 0.000000470 0.000001535 0.000000124 14 1 -0.000000065 0.000000685 0.000000933 15 8 -0.000005525 -0.000000594 0.000001544 16 8 0.000000208 -0.000000117 0.000000329 17 16 0.000000133 0.000000798 -0.000001416 18 1 -0.000000951 -0.000000549 0.000000589 19 1 0.000000621 0.000000317 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011840 RMS 0.000003468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006341 RMS 0.000001494 Search for a local minimum. Step number 40 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 30 33 34 35 36 37 38 39 40 DE= -1.37D-08 DEPred=-1.36D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.43D-03 DXMaxT set to 2.76D-01 ITU= 0 0 1 1 -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00034 0.00363 0.00910 0.01453 0.01647 Eigenvalues --- 0.02046 0.02054 0.02105 0.02117 0.02134 Eigenvalues --- 0.02148 0.04029 0.04556 0.05558 0.05942 Eigenvalues --- 0.07153 0.08930 0.10228 0.10470 0.11567 Eigenvalues --- 0.12010 0.14867 0.15945 0.16001 0.16011 Eigenvalues --- 0.16535 0.19281 0.20755 0.21988 0.22342 Eigenvalues --- 0.22722 0.24622 0.24952 0.30659 0.32089 Eigenvalues --- 0.32589 0.32801 0.33589 0.34886 0.34914 Eigenvalues --- 0.34994 0.35081 0.36256 0.38317 0.41139 Eigenvalues --- 0.41792 0.45549 0.46539 0.47993 0.56846 Eigenvalues --- 0.64076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.19587383D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.61651 -0.37789 -0.40595 0.23920 -0.07187 Iteration 1 RMS(Cart)= 0.00061344 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00001 0.00002 0.00000 0.00003 2.63289 R2 2.64568 0.00000 -0.00002 0.00000 -0.00002 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 -0.00001 -0.00001 0.00000 -0.00002 2.66249 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00001 0.00001 0.00001 2.65457 R7 2.81651 0.00000 0.00002 0.00000 0.00002 2.81653 R8 2.65772 -0.00001 -0.00002 0.00000 -0.00003 2.65769 R9 2.84451 0.00000 0.00000 0.00000 -0.00001 2.84450 R10 2.63329 0.00001 0.00002 0.00000 0.00003 2.63331 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09409 0.00000 0.00002 0.00000 0.00002 2.09411 R14 3.44491 0.00000 -0.00002 0.00000 -0.00002 3.44489 R15 2.09679 0.00000 0.00001 0.00000 0.00001 2.09680 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 R17 2.69692 0.00000 -0.00001 0.00000 -0.00002 2.69690 R18 2.10124 0.00000 -0.00001 0.00000 -0.00001 2.10123 R19 3.18846 0.00000 0.00004 0.00000 0.00004 3.18850 R20 2.76653 0.00000 0.00001 0.00000 0.00002 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09571 0.00000 -0.00002 0.00000 -0.00002 2.09569 A3 2.09476 0.00000 0.00002 0.00000 0.00002 2.09478 A4 2.10867 0.00000 0.00001 0.00000 0.00001 2.10868 A5 2.08679 0.00000 -0.00003 0.00000 -0.00003 2.08676 A6 2.08772 0.00000 0.00001 0.00000 0.00002 2.08774 A7 2.08046 0.00000 -0.00002 0.00000 -0.00001 2.08044 A8 2.05709 0.00000 -0.00006 0.00000 -0.00005 2.05704 A9 2.14546 0.00000 0.00008 0.00000 0.00006 2.14552 A10 2.08625 0.00000 0.00001 0.00000 0.00001 2.08627 A11 2.16009 0.00000 -0.00002 0.00000 -0.00005 2.16004 A12 2.03649 0.00000 0.00001 0.00000 0.00004 2.03652 A13 2.10883 0.00000 0.00001 0.00000 0.00000 2.10883 A14 2.08850 0.00000 0.00001 0.00000 0.00002 2.08852 A15 2.08586 0.00000 -0.00002 0.00000 -0.00002 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09639 0.00000 0.00003 0.00000 0.00003 2.09642 A18 2.09734 0.00000 -0.00002 0.00000 -0.00002 2.09732 A19 1.93649 0.00000 -0.00008 0.00000 -0.00007 1.93641 A20 1.98417 0.00000 0.00018 0.00000 0.00017 1.98434 A21 1.91349 0.00000 -0.00003 0.00000 -0.00003 1.91347 A22 1.89561 0.00000 -0.00005 0.00000 -0.00004 1.89557 A23 1.85351 0.00000 0.00000 0.00000 0.00000 1.85351 A24 1.87506 0.00000 -0.00004 0.00000 -0.00004 1.87502 A25 1.95182 0.00000 0.00003 0.00001 0.00005 1.95186 A26 2.00164 0.00000 -0.00013 0.00000 -0.00017 2.00147 A27 1.92875 0.00000 0.00001 -0.00001 0.00000 1.92875 A28 1.78356 0.00000 -0.00002 0.00001 0.00000 1.78356 A29 1.90898 0.00000 0.00001 -0.00001 0.00000 1.90897 A30 1.88228 0.00000 0.00011 0.00000 0.00012 1.88241 A31 2.05611 0.00000 -0.00019 -0.00001 -0.00022 2.05589 A32 1.69658 0.00000 0.00005 0.00000 0.00004 1.69661 A33 1.87768 0.00000 -0.00002 0.00000 -0.00002 1.87766 A34 1.91643 0.00000 -0.00010 0.00000 -0.00010 1.91633 D1 -0.00023 0.00000 -0.00001 -0.00001 -0.00002 -0.00025 D2 -3.13876 0.00000 -0.00001 -0.00001 -0.00002 -3.13878 D3 3.13924 0.00000 -0.00001 0.00001 0.00000 3.13923 D4 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00070 D5 0.00186 0.00000 -0.00002 0.00001 -0.00001 0.00186 D6 3.14079 0.00000 0.00000 0.00001 0.00000 3.14079 D7 -3.13760 0.00000 -0.00002 -0.00001 -0.00002 -3.13763 D8 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D9 0.00011 0.00000 0.00004 0.00000 0.00004 0.00015 D10 3.12194 0.00000 0.00000 0.00000 0.00000 3.12194 D11 3.13864 0.00000 0.00003 0.00001 0.00004 3.13868 D12 -0.02272 0.00000 0.00000 0.00001 0.00001 -0.02271 D13 -0.00161 0.00000 -0.00003 0.00000 -0.00003 -0.00164 D14 -3.11338 0.00000 0.00002 -0.00001 0.00001 -3.11336 D15 -3.12238 0.00000 0.00000 0.00000 0.00001 -3.12238 D16 0.04904 0.00000 0.00006 -0.00001 0.00005 0.04908 D17 0.61457 0.00000 0.00089 0.00000 0.00089 0.61546 D18 2.75714 0.00000 0.00090 0.00000 0.00090 2.75804 D19 -1.42722 0.00000 0.00096 0.00000 0.00095 -1.42626 D20 -2.54758 0.00000 0.00086 0.00000 0.00086 -2.54672 D21 -0.40501 0.00000 0.00087 0.00000 0.00087 -0.40414 D22 1.69382 0.00000 0.00092 0.00000 0.00092 1.69474 D23 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D24 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D25 3.11713 0.00000 -0.00005 0.00001 -0.00004 3.11709 D26 -0.02223 0.00000 -0.00005 0.00001 -0.00004 -0.02227 D27 -2.25465 0.00000 -0.00106 0.00000 -0.00106 -2.25571 D28 -0.23438 0.00000 -0.00116 0.00001 -0.00114 -0.23553 D29 1.89744 0.00000 -0.00110 0.00001 -0.00110 1.89635 D30 0.91599 0.00000 -0.00101 -0.00002 -0.00102 0.91496 D31 2.93625 0.00000 -0.00110 0.00000 -0.00110 2.93515 D32 -1.21510 0.00000 -0.00105 0.00000 -0.00106 -1.21616 D33 -0.00341 0.00000 0.00002 -0.00001 0.00002 -0.00340 D34 3.14085 0.00000 0.00001 0.00000 0.00000 3.14086 D35 3.13595 0.00000 0.00002 0.00000 0.00002 3.13597 D36 -0.00297 0.00000 0.00001 0.00000 0.00001 -0.00296 D37 0.79677 0.00000 -0.00071 0.00001 -0.00070 0.79607 D38 -1.18368 0.00000 -0.00062 0.00001 -0.00060 -1.18429 D39 2.96164 0.00000 -0.00072 0.00001 -0.00071 2.96093 D40 0.98119 0.00000 -0.00062 0.00001 -0.00061 0.98058 D41 -1.32361 0.00000 -0.00077 0.00002 -0.00075 -1.32436 D42 2.97912 0.00000 -0.00067 0.00001 -0.00066 2.97846 D43 0.84709 0.00000 0.00118 0.00000 0.00117 0.84826 D44 2.96241 0.00000 0.00114 0.00001 0.00114 2.96355 D45 -1.30976 0.00000 0.00118 0.00001 0.00119 -1.30857 D46 -1.06443 0.00000 -0.00028 -0.00001 -0.00028 -1.06471 D47 0.88448 0.00000 -0.00031 -0.00001 -0.00032 0.88416 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-2.242745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486475 -0.777368 -0.306441 2 6 0 -2.202544 -1.318285 -0.317325 3 6 0 -1.068791 -0.488549 -0.211373 4 6 0 -1.244475 0.900165 -0.093493 5 6 0 -2.544656 1.436260 -0.085342 6 6 0 -3.659685 0.606906 -0.188763 7 1 0 0.285452 -2.026669 -0.867615 8 1 0 -4.354099 -1.429682 -0.391288 9 1 0 -2.074176 -2.395395 -0.411747 10 6 0 0.272180 -1.139066 -0.204298 11 6 0 -0.107512 1.883022 -0.009368 12 1 0 -2.683235 2.513812 0.000803 13 1 0 -4.660955 1.033176 -0.180643 14 1 0 -0.223413 2.576295 0.851110 15 8 0 1.168750 1.297339 0.245288 16 8 0 1.451467 0.289278 -2.114241 17 16 0 1.629239 -0.025413 -0.695565 18 1 0 -0.030996 2.471622 -0.949619 19 1 0 0.500528 -1.511453 0.815676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.436730 1.408930 0.000000 4 C 2.808207 2.426832 1.404737 0.000000 5 C 2.415792 2.785385 2.428775 1.406391 0.000000 6 C 1.400022 2.417881 2.813053 2.434814 1.393490 7 H 4.012867 2.644759 2.151846 3.392093 4.540191 8 H 1.088799 2.155705 3.422185 3.897003 3.403132 9 H 2.150277 1.088835 2.164951 3.413269 3.874206 10 C 3.777399 2.483778 1.490445 2.543812 3.818510 11 C 4.310837 3.838276 2.566946 1.505247 2.478919 12 H 3.401684 3.875207 3.415496 2.163973 1.089837 13 H 2.161781 3.404678 3.901312 3.420180 2.156451 14 H 4.820223 4.522162 3.352133 2.178131 2.750417 15 O 5.126395 4.303910 2.899055 2.469043 3.730683 16 O 5.365552 4.377781 3.252325 3.424136 4.626121 17 S 5.185305 4.061668 2.779982 3.078541 4.464332 18 H 4.786433 4.413480 3.222520 2.162165 2.852619 19 H 4.206450 2.937279 2.136335 3.112478 4.332896 6 7 8 9 10 6 C 0.000000 7 H 4.791728 0.000000 8 H 2.161230 4.701990 0.000000 9 H 3.402554 2.431382 2.476099 0.000000 10 C 4.302118 1.108153 4.639167 2.669604 0.000000 11 C 3.778702 4.022026 5.399386 4.725942 3.052078 12 H 2.150739 5.493925 4.300775 4.964017 4.703197 13 H 1.088262 5.856750 2.490824 4.301155 5.390271 14 H 4.094850 4.939659 5.886762 5.453241 3.894022 15 O 4.896824 3.614941 6.192231 4.958281 2.634774 16 O 5.471036 2.877025 6.295076 4.747222 2.660595 17 S 5.350644 2.416690 6.153445 4.405980 1.822958 18 H 4.150114 4.510153 5.849882 5.305822 3.699255 19 H 4.775324 1.773464 5.003084 2.986139 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651857 0.000000 13 H 4.635237 2.477213 0.000000 14 H 1.111073 2.603392 4.810147 0.000000 15 O 1.427137 4.046896 5.851210 1.985162 0.000000 16 O 3.066093 5.149536 6.453983 4.102314 2.581374 17 S 2.670074 5.052724 6.399398 3.548719 1.687284 18 H 1.111924 2.817703 4.908867 1.814003 2.060615 19 H 3.545825 5.196453 5.840265 4.151509 2.942987 16 17 18 19 16 O 0.000000 17 S 1.463992 0.000000 18 H 2.883863 3.009336 0.000000 19 H 3.568099 2.401282 4.389040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958234 -0.860391 0.128942 2 6 0 1.719029 -1.443694 -0.126627 3 6 0 0.559186 -0.652423 -0.243842 4 6 0 0.662823 0.741080 -0.099982 5 6 0 1.918064 1.319783 0.159650 6 6 0 3.059669 0.528614 0.271912 7 1 0 -0.770536 -2.332851 -0.047784 8 1 0 3.846409 -1.483648 0.219383 9 1 0 1.646081 -2.524742 -0.234213 10 6 0 -0.727469 -1.342567 -0.543249 11 6 0 -0.512379 1.679007 -0.170412 12 1 0 2.000039 2.400201 0.276779 13 1 0 4.025741 0.987801 0.472326 14 1 0 -0.330679 2.516759 -0.877264 15 8 0 -1.707440 1.098673 -0.691719 16 8 0 -2.225780 -0.318812 1.402453 17 16 0 -2.201840 -0.385644 -0.059818 18 1 0 -0.743973 2.089661 0.836615 19 1 0 -0.800810 -1.538226 -1.632974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490737 0.7368728 0.6155467 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 343.1208647123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000036 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082690805E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000526 0.000002719 0.000000505 2 6 0.000001477 0.000000055 0.000000129 3 6 0.000000509 -0.000004474 0.000000738 4 6 -0.000004298 0.000004668 -0.000002090 5 6 0.000001323 -0.000000335 0.000000082 6 6 -0.000000260 -0.000002982 -0.000000318 7 1 -0.000000318 0.000000704 0.000000078 8 1 0.000000117 -0.000000052 -0.000000141 9 1 -0.000000202 0.000000203 -0.000000034 10 6 -0.000000916 -0.000002379 -0.000000813 11 6 -0.000001908 0.000001234 0.000005675 12 1 -0.000000136 -0.000000365 -0.000000102 13 1 0.000000108 0.000000025 -0.000000013 14 1 -0.000000606 0.000000040 -0.000000795 15 8 0.000004143 0.000001969 -0.000003755 16 8 -0.000000031 0.000000770 -0.000001094 17 16 0.000001263 -0.000003272 0.000002794 18 1 0.000000460 0.000001059 -0.000000505 19 1 -0.000000196 0.000000412 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005675 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004597 RMS 0.000000937 Search for a local minimum. Step number 41 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 30 33 34 35 36 37 38 39 40 41 DE= 2.92D-10 DEPred=-2.24D-10 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.37D-03 DXMaxT set to 1.38D-01 ITU= -1 0 0 1 1 -1 -1 -1 1 1 -1 0 1 -1 1 1 0 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00035 0.00364 0.00903 0.01444 0.01647 Eigenvalues --- 0.02047 0.02053 0.02105 0.02117 0.02134 Eigenvalues --- 0.02151 0.04040 0.04573 0.05560 0.05932 Eigenvalues --- 0.07143 0.08923 0.10239 0.10474 0.11515 Eigenvalues --- 0.11958 0.13864 0.15936 0.16001 0.16011 Eigenvalues --- 0.16437 0.19270 0.20700 0.21987 0.22326 Eigenvalues --- 0.22661 0.24618 0.24968 0.30578 0.32001 Eigenvalues --- 0.32505 0.32590 0.33551 0.34854 0.34912 Eigenvalues --- 0.34994 0.35063 0.35933 0.36377 0.41010 Eigenvalues --- 0.41772 0.45561 0.46561 0.47916 0.56892 Eigenvalues --- 0.64123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.09030664D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.20480 -0.17734 -0.13502 0.08982 0.01773 Iteration 1 RMS(Cart)= 0.00038260 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63289 R2 2.64566 0.00000 -0.00001 0.00000 -0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 -0.00001 0.00000 -0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65457 0.00000 0.00001 0.00000 0.00001 2.65458 R7 2.81653 0.00000 -0.00001 0.00000 -0.00001 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84450 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63331 0.00000 0.00000 0.00000 0.00001 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09409 R14 3.44489 0.00000 0.00001 0.00000 0.00001 3.44490 R15 2.09680 0.00000 -0.00001 0.00000 0.00000 2.09679 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69690 0.00000 0.00000 0.00000 0.00001 2.69690 R18 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R19 3.18850 0.00000 -0.00003 0.00000 -0.00003 3.18848 R20 2.76654 0.00000 -0.00001 0.00000 -0.00001 2.76653 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09478 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A8 2.05704 0.00000 0.00004 0.00000 0.00003 2.05708 A9 2.14552 0.00000 -0.00004 0.00000 -0.00004 2.14548 A10 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08626 A11 2.16004 0.00000 0.00003 0.00000 0.00003 2.16007 A12 2.03652 0.00000 -0.00002 0.00000 -0.00002 2.03650 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09732 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93641 0.00000 0.00004 0.00000 0.00004 1.93645 A20 1.98434 0.00000 -0.00010 0.00000 -0.00010 1.98424 A21 1.91347 0.00000 0.00002 0.00000 0.00002 1.91349 A22 1.89557 0.00000 0.00002 0.00000 0.00002 1.89559 A23 1.85351 0.00000 0.00001 0.00000 0.00001 1.85351 A24 1.87502 0.00000 0.00001 0.00000 0.00001 1.87503 A25 1.95186 0.00000 -0.00003 0.00000 -0.00004 1.95183 A26 2.00147 0.00000 0.00010 0.00000 0.00011 2.00158 A27 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78356 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88241 0.00000 -0.00007 0.00000 -0.00008 1.88233 A31 2.05589 0.00000 0.00015 0.00000 0.00015 2.05604 A32 1.69661 0.00000 -0.00002 0.00000 -0.00002 1.69659 A33 1.87766 0.00000 0.00002 0.00000 0.00002 1.87767 A34 1.91633 0.00000 0.00006 0.00000 0.00006 1.91639 D1 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00024 D2 -3.13878 0.00000 0.00001 0.00001 0.00001 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00186 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14079 0.00000 0.00000 0.00000 -0.00001 3.14078 D7 -3.13763 0.00000 0.00001 0.00000 0.00001 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D10 3.12194 0.00000 0.00001 0.00000 0.00001 3.12195 D11 3.13868 0.00000 -0.00001 0.00000 -0.00001 3.13867 D12 -0.02271 0.00000 0.00002 0.00000 0.00001 -0.02270 D13 -0.00164 0.00000 0.00001 0.00000 0.00000 -0.00164 D14 -3.11336 0.00000 -0.00004 0.00000 -0.00004 -3.11341 D15 -3.12238 0.00000 -0.00002 0.00000 -0.00002 -3.12240 D16 0.04908 0.00000 -0.00007 0.00000 -0.00007 0.04901 D17 0.61546 0.00000 -0.00052 -0.00001 -0.00053 0.61493 D18 2.75804 0.00000 -0.00053 -0.00001 -0.00054 2.75750 D19 -1.42626 0.00000 -0.00057 -0.00001 -0.00057 -1.42684 D20 -2.54672 0.00000 -0.00049 -0.00001 -0.00050 -2.54723 D21 -0.40414 0.00000 -0.00051 -0.00001 -0.00051 -0.40466 D22 1.69474 0.00000 -0.00054 -0.00001 -0.00055 1.69419 D23 0.00329 0.00000 0.00001 0.00000 0.00001 0.00330 D24 -3.13607 0.00000 0.00001 0.00000 0.00001 -3.13606 D25 3.11709 0.00000 0.00005 0.00000 0.00005 3.11714 D26 -0.02227 0.00000 0.00005 0.00000 0.00005 -0.02222 D27 -2.25571 0.00000 0.00070 0.00000 0.00070 -2.25501 D28 -0.23553 0.00000 0.00075 0.00000 0.00075 -0.23478 D29 1.89635 0.00000 0.00073 0.00000 0.00073 1.89708 D30 0.91496 0.00000 0.00065 0.00000 0.00066 0.91562 D31 2.93515 0.00000 0.00070 0.00001 0.00071 2.93586 D32 -1.21616 0.00000 0.00068 0.00001 0.00069 -1.21547 D33 -0.00340 0.00000 -0.00001 0.00000 -0.00001 -0.00340 D34 3.14086 0.00000 -0.00001 0.00000 0.00000 3.14086 D35 3.13597 0.00000 -0.00001 0.00000 -0.00001 3.13596 D36 -0.00296 0.00000 -0.00001 0.00000 -0.00001 -0.00297 D37 0.79607 0.00000 0.00041 0.00001 0.00042 0.79649 D38 -1.18429 0.00000 0.00034 0.00001 0.00036 -1.18393 D39 2.96093 0.00000 0.00041 0.00001 0.00042 2.96135 D40 0.98058 0.00000 0.00034 0.00001 0.00035 0.98093 D41 -1.32436 0.00000 0.00043 0.00001 0.00044 -1.32392 D42 2.97846 0.00000 0.00037 0.00001 0.00038 2.97884 D43 0.84826 0.00000 -0.00076 0.00000 -0.00076 0.84750 D44 2.96355 0.00000 -0.00074 0.00000 -0.00074 2.96281 D45 -1.30857 0.00000 -0.00077 0.00000 -0.00077 -1.30935 D46 -1.06471 0.00000 0.00020 0.00000 0.00019 -1.06452 D47 0.88416 0.00000 0.00022 0.00000 0.00022 0.88438 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.436703D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0743 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5628 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2004 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8599 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9294 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5342 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.761 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.684 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6631 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1158 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1675 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9484 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.6942 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6335 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6081 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1982 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.4307 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8336 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.676 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5094 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1905 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.376 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8539 -DE/DX = 0.0 ! ! A31 A(11,15,17) 117.7939 -DE/DX = 0.0 ! ! A32 A(10,17,15) 97.2086 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.5818 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8391 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0399 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9539 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7727 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0749 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.874 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8333 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3827 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8991 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8123 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2633 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.0242 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7189 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9165 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -23.1556 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1012 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1887 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6835 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5963 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2759 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2429 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4947 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6527 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4236 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.1718 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6808 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1697 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 45.6115 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -67.8546 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 169.6489 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 56.1828 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -75.8805 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 170.6534 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 48.6018 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 169.7989 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -74.9758 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -61.0034 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) 50.6587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486475 -0.777368 -0.306441 2 6 0 -2.202544 -1.318285 -0.317325 3 6 0 -1.068791 -0.488549 -0.211373 4 6 0 -1.244475 0.900165 -0.093493 5 6 0 -2.544656 1.436260 -0.085342 6 6 0 -3.659685 0.606906 -0.188763 7 1 0 0.285452 -2.026669 -0.867615 8 1 0 -4.354099 -1.429682 -0.391288 9 1 0 -2.074176 -2.395395 -0.411747 10 6 0 0.272180 -1.139066 -0.204298 11 6 0 -0.107512 1.883022 -0.009368 12 1 0 -2.683235 2.513812 0.000803 13 1 0 -4.660955 1.033176 -0.180643 14 1 0 -0.223413 2.576295 0.851110 15 8 0 1.168750 1.297339 0.245288 16 8 0 1.451467 0.289278 -2.114241 17 16 0 1.629239 -0.025413 -0.695565 18 1 0 -0.030996 2.471622 -0.949619 19 1 0 0.500528 -1.511453 0.815676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.436730 1.408930 0.000000 4 C 2.808207 2.426832 1.404737 0.000000 5 C 2.415792 2.785385 2.428775 1.406391 0.000000 6 C 1.400022 2.417881 2.813053 2.434814 1.393490 7 H 4.012867 2.644759 2.151846 3.392093 4.540191 8 H 1.088799 2.155705 3.422185 3.897003 3.403132 9 H 2.150277 1.088835 2.164951 3.413269 3.874206 10 C 3.777399 2.483778 1.490445 2.543812 3.818510 11 C 4.310837 3.838276 2.566946 1.505247 2.478919 12 H 3.401684 3.875207 3.415496 2.163973 1.089837 13 H 2.161781 3.404678 3.901312 3.420180 2.156451 14 H 4.820223 4.522162 3.352133 2.178131 2.750417 15 O 5.126395 4.303910 2.899055 2.469043 3.730683 16 O 5.365552 4.377781 3.252325 3.424136 4.626121 17 S 5.185305 4.061668 2.779982 3.078541 4.464332 18 H 4.786433 4.413480 3.222520 2.162165 2.852619 19 H 4.206450 2.937279 2.136335 3.112478 4.332896 6 7 8 9 10 6 C 0.000000 7 H 4.791728 0.000000 8 H 2.161230 4.701990 0.000000 9 H 3.402554 2.431382 2.476099 0.000000 10 C 4.302118 1.108153 4.639167 2.669604 0.000000 11 C 3.778702 4.022026 5.399386 4.725942 3.052078 12 H 2.150739 5.493925 4.300775 4.964017 4.703197 13 H 1.088262 5.856750 2.490824 4.301155 5.390271 14 H 4.094850 4.939659 5.886762 5.453241 3.894022 15 O 4.896824 3.614941 6.192231 4.958281 2.634774 16 O 5.471036 2.877025 6.295076 4.747222 2.660595 17 S 5.350644 2.416690 6.153445 4.405980 1.822958 18 H 4.150114 4.510153 5.849882 5.305822 3.699255 19 H 4.775324 1.773464 5.003084 2.986139 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651857 0.000000 13 H 4.635237 2.477213 0.000000 14 H 1.111073 2.603392 4.810147 0.000000 15 O 1.427137 4.046896 5.851210 1.985162 0.000000 16 O 3.066093 5.149536 6.453983 4.102314 2.581374 17 S 2.670074 5.052724 6.399398 3.548719 1.687284 18 H 1.111924 2.817703 4.908867 1.814003 2.060615 19 H 3.545825 5.196453 5.840265 4.151509 2.942987 16 17 18 19 16 O 0.000000 17 S 1.463992 0.000000 18 H 2.883863 3.009336 0.000000 19 H 3.568099 2.401282 4.389040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958234 -0.860391 0.128942 2 6 0 1.719029 -1.443694 -0.126627 3 6 0 0.559186 -0.652423 -0.243842 4 6 0 0.662823 0.741080 -0.099982 5 6 0 1.918064 1.319783 0.159650 6 6 0 3.059669 0.528614 0.271912 7 1 0 -0.770536 -2.332851 -0.047784 8 1 0 3.846409 -1.483648 0.219383 9 1 0 1.646081 -2.524742 -0.234213 10 6 0 -0.727469 -1.342567 -0.543249 11 6 0 -0.512379 1.679007 -0.170412 12 1 0 2.000039 2.400201 0.276779 13 1 0 4.025741 0.987801 0.472326 14 1 0 -0.330679 2.516759 -0.877264 15 8 0 -1.707440 1.098673 -0.691719 16 8 0 -2.225780 -0.318812 1.402453 17 16 0 -2.201840 -0.385644 -0.059818 18 1 0 -0.743973 2.089661 0.836615 19 1 0 -0.800810 -1.538226 -1.632974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490737 0.7368728 0.6155467 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844772 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572224 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691616 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805165 Mulliken charges: 1 1 C -0.119034 2 C -0.201242 3 C 0.103071 4 C -0.092848 5 C -0.142135 6 C -0.158024 7 H 0.192891 8 H 0.145598 9 H 0.152071 10 C -0.606980 11 C -0.019441 12 H 0.147640 13 H 0.149182 14 H 0.155228 15 O -0.572224 16 O -0.691616 17 S 1.215918 18 H 0.147110 19 H 0.194835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026565 2 C -0.049171 3 C 0.103071 4 C -0.092848 5 C 0.005505 6 C -0.008842 10 C -0.219254 11 C 0.282896 15 O -0.572224 16 O -0.691616 17 S 1.215918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4443 Y= -0.9241 Z= -2.6658 Tot= 3.1696 N-N= 3.431208647123D+02 E-N=-6.145723018777D+02 KE=-3.440779909452D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|SL8514|05-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex3 DA endo pdt pm6||0,1|C,-3.4864750829,-0.777367586,-0.3064409706|C,-2.202 5442557,-1.3182847354,-0.3173250368|C,-1.0687909112,-0.4885486272,-0.2 11373046|C,-1.2444745213,0.9001645849,-0.0934929904|C,-2.5446559639,1. 4362595205,-0.085342386|C,-3.65968525,0.6069058331,-0.1887634965|H,0.2 854516051,-2.0266686625,-0.8676153866|H,-4.3540985191,-1.429682262,-0. 3912879926|H,-2.0741764195,-2.3953954141,-0.4117472576|C,0.2721797705, -1.1390663806,-0.2042983688|C,-0.1075123816,1.8830220905,-0.0093684982 |H,-2.6832349944,2.513811627,0.0008027113|H,-4.6609554611,1.0331756993 ,-0.18064302|H,-0.2234132728,2.5762946494,0.8511101905|O,1.1687497636, 1.2973388741,0.2452878213|O,1.4514670274,0.289277547,-2.1142412044|S,1 .6292388745,-0.025412653,-0.6955654087|H,-0.0309962498,2.4716216589,-0 .9496191284|H,0.500528152,-1.511453064,0.8156757784||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0780083|RMSD=6.763e-009|RMSF=1.835e-006|Dipole =-0.4058972,-0.5700153,1.0321697|PG=C01 [X(C8H8O2S1)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:46:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" ------------------- ex3 DA endo pdt pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4864750829,-0.777367586,-0.3064409706 C,0,-2.2025442557,-1.3182847354,-0.3173250368 C,0,-1.0687909112,-0.4885486272,-0.211373046 C,0,-1.2444745213,0.9001645849,-0.0934929904 C,0,-2.5446559639,1.4362595205,-0.085342386 C,0,-3.65968525,0.6069058331,-0.1887634965 H,0,0.2854516051,-2.0266686625,-0.8676153866 H,0,-4.3540985191,-1.429682262,-0.3912879926 H,0,-2.0741764195,-2.3953954141,-0.4117472576 C,0,0.2721797705,-1.1390663806,-0.2042983688 C,0,-0.1075123816,1.8830220905,-0.0093684982 H,0,-2.6832349944,2.513811627,0.0008027113 H,0,-4.6609554611,1.0331756993,-0.18064302 H,0,-0.2234132728,2.5762946494,0.8511101905 O,0,1.1687497636,1.2973388741,0.2452878213 O,0,1.4514670274,0.289277547,-2.1142412044 S,0,1.6292388745,-0.025412653,-0.6955654087 H,0,-0.0309962498,2.4716216589,-0.9496191284 H,0,0.500528152,-1.511453064,0.8156757784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0743 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0223 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8184 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5628 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6186 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2004 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8599 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9294 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5342 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.761 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.684 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8268 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6631 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5099 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1158 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1675 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9484 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.6942 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6335 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.6081 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1982 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.4307 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8336 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.676 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5094 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1905 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.376 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8539 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 117.7939 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 97.2086 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 107.5818 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.7977 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8391 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8648 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0399 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1063 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9539 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7727 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0749 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0084 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.874 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8333 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0941 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3827 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8991 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8123 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2633 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 158.0242 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7189 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9165 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -23.1556 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1012 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1887 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6835 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5963 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2759 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2429 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4947 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6527 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4236 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.1718 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6808 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1946 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9579 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6778 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1697 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 45.6115 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -67.8546 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 169.6489 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 56.1828 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -75.8805 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 170.6534 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) 48.6018 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 169.7989 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -74.9758 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -61.0034 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) 50.6587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486475 -0.777368 -0.306441 2 6 0 -2.202544 -1.318285 -0.317325 3 6 0 -1.068791 -0.488549 -0.211373 4 6 0 -1.244475 0.900165 -0.093493 5 6 0 -2.544656 1.436260 -0.085342 6 6 0 -3.659685 0.606906 -0.188763 7 1 0 0.285452 -2.026669 -0.867615 8 1 0 -4.354099 -1.429682 -0.391288 9 1 0 -2.074176 -2.395395 -0.411747 10 6 0 0.272180 -1.139066 -0.204298 11 6 0 -0.107512 1.883022 -0.009368 12 1 0 -2.683235 2.513812 0.000803 13 1 0 -4.660955 1.033176 -0.180643 14 1 0 -0.223413 2.576295 0.851110 15 8 0 1.168750 1.297339 0.245288 16 8 0 1.451467 0.289278 -2.114241 17 16 0 1.629239 -0.025413 -0.695565 18 1 0 -0.030996 2.471622 -0.949619 19 1 0 0.500528 -1.511453 0.815676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.436730 1.408930 0.000000 4 C 2.808207 2.426832 1.404737 0.000000 5 C 2.415792 2.785385 2.428775 1.406391 0.000000 6 C 1.400022 2.417881 2.813053 2.434814 1.393490 7 H 4.012867 2.644759 2.151846 3.392093 4.540191 8 H 1.088799 2.155705 3.422185 3.897003 3.403132 9 H 2.150277 1.088835 2.164951 3.413269 3.874206 10 C 3.777399 2.483778 1.490445 2.543812 3.818510 11 C 4.310837 3.838276 2.566946 1.505247 2.478919 12 H 3.401684 3.875207 3.415496 2.163973 1.089837 13 H 2.161781 3.404678 3.901312 3.420180 2.156451 14 H 4.820223 4.522162 3.352133 2.178131 2.750417 15 O 5.126395 4.303910 2.899055 2.469043 3.730683 16 O 5.365552 4.377781 3.252325 3.424136 4.626121 17 S 5.185305 4.061668 2.779982 3.078541 4.464332 18 H 4.786433 4.413480 3.222520 2.162165 2.852619 19 H 4.206450 2.937279 2.136335 3.112478 4.332896 6 7 8 9 10 6 C 0.000000 7 H 4.791728 0.000000 8 H 2.161230 4.701990 0.000000 9 H 3.402554 2.431382 2.476099 0.000000 10 C 4.302118 1.108153 4.639167 2.669604 0.000000 11 C 3.778702 4.022026 5.399386 4.725942 3.052078 12 H 2.150739 5.493925 4.300775 4.964017 4.703197 13 H 1.088262 5.856750 2.490824 4.301155 5.390271 14 H 4.094850 4.939659 5.886762 5.453241 3.894022 15 O 4.896824 3.614941 6.192231 4.958281 2.634774 16 O 5.471036 2.877025 6.295076 4.747222 2.660595 17 S 5.350644 2.416690 6.153445 4.405980 1.822958 18 H 4.150114 4.510153 5.849882 5.305822 3.699255 19 H 4.775324 1.773464 5.003084 2.986139 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651857 0.000000 13 H 4.635237 2.477213 0.000000 14 H 1.111073 2.603392 4.810147 0.000000 15 O 1.427137 4.046896 5.851210 1.985162 0.000000 16 O 3.066093 5.149536 6.453983 4.102314 2.581374 17 S 2.670074 5.052724 6.399398 3.548719 1.687284 18 H 1.111924 2.817703 4.908867 1.814003 2.060615 19 H 3.545825 5.196453 5.840265 4.151509 2.942987 16 17 18 19 16 O 0.000000 17 S 1.463992 0.000000 18 H 2.883863 3.009336 0.000000 19 H 3.568099 2.401282 4.389040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958234 -0.860391 0.128942 2 6 0 1.719029 -1.443694 -0.126627 3 6 0 0.559186 -0.652423 -0.243842 4 6 0 0.662823 0.741080 -0.099982 5 6 0 1.918064 1.319783 0.159650 6 6 0 3.059669 0.528614 0.271912 7 1 0 -0.770536 -2.332851 -0.047784 8 1 0 3.846409 -1.483648 0.219383 9 1 0 1.646081 -2.524742 -0.234213 10 6 0 -0.727469 -1.342567 -0.543249 11 6 0 -0.512379 1.679007 -0.170412 12 1 0 2.000039 2.400201 0.276779 13 1 0 4.025741 0.987801 0.472326 14 1 0 -0.330679 2.516759 -0.877264 15 8 0 -1.707440 1.098673 -0.691719 16 8 0 -2.225780 -0.318812 1.402453 17 16 0 -2.201840 -0.385644 -0.059818 18 1 0 -0.743973 2.089661 0.836615 19 1 0 -0.800810 -1.538226 -1.632974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490737 0.7368728 0.6155467 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 343.1208647123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082690809E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844772 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572224 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691616 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852890 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805165 Mulliken charges: 1 1 C -0.119034 2 C -0.201242 3 C 0.103071 4 C -0.092848 5 C -0.142135 6 C -0.158024 7 H 0.192891 8 H 0.145598 9 H 0.152071 10 C -0.606981 11 C -0.019441 12 H 0.147640 13 H 0.149182 14 H 0.155228 15 O -0.572224 16 O -0.691616 17 S 1.215918 18 H 0.147110 19 H 0.194835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026565 2 C -0.049171 3 C 0.103071 4 C -0.092848 5 C 0.005505 6 C -0.008842 10 C -0.219255 11 C 0.282896 15 O -0.572224 16 O -0.691616 17 S 1.215918 APT charges: 1 1 C -0.133472 2 C -0.242712 3 C 0.192400 4 C -0.109887 5 C -0.124372 6 C -0.241865 7 H 0.217865 8 H 0.180705 9 H 0.178507 10 C -0.813862 11 C 0.083898 12 H 0.170478 13 H 0.188377 14 H 0.131740 15 O -0.781108 16 O -0.775254 17 S 1.564407 18 H 0.113384 19 H 0.200782 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047233 2 C -0.064205 3 C 0.192400 4 C -0.109887 5 C 0.046106 6 C -0.053488 10 C -0.395215 11 C 0.329022 15 O -0.781108 16 O -0.775254 17 S 1.564407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4443 Y= -0.9241 Z= -2.6658 Tot= 3.1696 N-N= 3.431208647123D+02 E-N=-6.145723018746D+02 KE=-3.440779909491D+01 Exact polarizability: 119.856 -0.596 102.526 1.162 0.676 50.082 Approx polarizability: 87.931 0.840 93.850 2.979 0.608 44.284 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5133 -0.5980 -0.1231 0.1401 0.9325 1.2114 Low frequencies --- 27.8728 97.2550 141.3595 Diagonal vibrational polarizability: 185.1902959 48.9307590 59.0201777 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8728 97.2550 141.3595 Red. masses -- 4.1169 5.3620 2.9713 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7047 9.0761 11.3964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4846 254.8548 294.4213 Red. masses -- 3.1018 3.3818 7.3301 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3605 3.3156 19.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9715 393.0148 410.1017 Red. masses -- 5.8879 9.0083 2.4850 Frc consts -- 0.3986 0.8198 0.2462 IR Inten -- 20.3643 26.2844 12.1378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.10 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0479 454.8114 568.7209 Red. masses -- 6.2483 2.7009 6.2539 Frc consts -- 0.7032 0.3292 1.1918 IR Inten -- 21.7270 1.4300 1.5847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8653 639.2383 663.1977 Red. masses -- 6.2062 3.4197 5.8306 Frc consts -- 1.3779 0.8233 1.5110 IR Inten -- 36.0276 26.1817 68.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 17 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 746.9408 792.7560 828.0969 Red. masses -- 4.9311 1.2671 4.6033 Frc consts -- 1.6209 0.4692 1.8599 IR Inten -- 22.7617 47.8084 13.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8534 873.4831 897.5094 Red. masses -- 1.9670 2.7188 1.4065 Frc consts -- 0.8469 1.2222 0.6675 IR Inten -- 41.3421 16.6171 10.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8619 971.1715 984.4306 Red. masses -- 1.6088 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2907 8.7347 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0200 1070.2261 1092.8797 Red. masses -- 2.3451 5.3079 1.7043 Frc consts -- 1.5467 3.5820 1.1994 IR Inten -- 95.0075 124.6390 40.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 2 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 3 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 4 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 0.04 0.05 0.00 5 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 6 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 -0.08 0.16 -0.09 -0.13 0.59 -0.01 0.02 8 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 9 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 10 6 0.00 -0.01 0.06 -0.06 0.00 0.04 0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 12 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 15 8 -0.01 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 16 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 17 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 19 1 0.66 0.12 -0.05 0.15 0.10 -0.02 -0.71 -0.06 0.04 28 29 30 A A A Frequencies -- 1114.5520 1151.5014 1155.4006 Red. masses -- 5.7714 1.2210 1.3539 Frc consts -- 4.2241 0.9539 1.0649 IR Inten -- 37.1357 4.8718 4.0771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4958 1204.4358 1234.9871 Red. masses -- 1.3677 1.1579 1.1517 Frc consts -- 1.0890 0.9897 1.0349 IR Inten -- 22.2029 39.4119 44.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7000 1245.3294 1275.8162 Red. masses -- 1.1662 1.2196 1.4361 Frc consts -- 1.0611 1.1143 1.3772 IR Inten -- 19.1479 4.0703 45.6552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 -0.06 0.01 -0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 0.32 0.00 0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 -0.04 0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1224 1304.2895 1347.7849 Red. masses -- 2.0773 1.3125 4.2165 Frc consts -- 2.0119 1.3155 4.5128 IR Inten -- 32.9664 16.4898 1.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8443 1535.3245 1645.1089 Red. masses -- 4.6885 4.9086 10.4020 Frc consts -- 6.0331 6.8173 16.5866 IR Inten -- 18.5090 35.5074 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6625 2647.9800 2663.5237 Red. masses -- 10.6691 1.0840 1.0861 Frc consts -- 17.0654 4.4783 4.5397 IR Inten -- 16.7713 51.2297 102.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 0.03 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6316 2732.1051 2747.7579 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6077 102.8034 26.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4870 2757.7612 2767.2922 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2352 205.9850 130.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.776332449.189742931.93228 X 0.99998 -0.00115 0.00653 Y 0.00097 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14907 0.73687 0.61555 Zero-point vibrational energy 355783.4 (Joules/Mol) 85.03427 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.10 139.93 203.38 324.42 366.68 (Kelvin) 423.61 487.70 565.46 590.04 628.81 654.37 818.26 883.21 919.72 954.19 1074.68 1140.60 1191.45 1229.94 1256.75 1291.31 1358.00 1397.30 1416.37 1522.25 1539.81 1572.41 1603.59 1656.75 1662.36 1672.57 1732.91 1776.87 1787.97 1791.75 1835.61 1844.69 1876.58 1939.16 2126.29 2208.99 2366.94 2370.62 3809.85 3832.21 3901.43 3930.88 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137586D-45 -45.861426 -105.599836 Total V=0 0.294480D+17 16.469055 37.921401 Vib (Bot) 0.182828D-59 -59.737957 -137.551729 Vib (Bot) 1 0.742906D+01 0.870934 2.005400 Vib (Bot) 2 0.211131D+01 0.324551 0.747307 Vib (Bot) 3 0.143790D+01 0.157729 0.363184 Vib (Bot) 4 0.875200D+00 -0.057893 -0.133303 Vib (Bot) 5 0.764040D+00 -0.116884 -0.269135 Vib (Bot) 6 0.647948D+00 -0.188460 -0.433945 Vib (Bot) 7 0.548145D+00 -0.261104 -0.601215 Vib (Bot) 8 0.455817D+00 -0.341209 -0.785663 Vib (Bot) 9 0.431378D+00 -0.365142 -0.840771 Vib (Bot) 10 0.396471D+00 -0.401789 -0.925154 Vib (Bot) 11 0.375575D+00 -0.425303 -0.979296 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239770D+00 -0.620205 -1.428074 Vib (V=0) 0.391314D+03 2.592525 5.969509 Vib (V=0) 1 0.794587D+01 0.900142 2.072652 Vib (V=0) 2 0.266970D+01 0.426463 0.981968 Vib (V=0) 3 0.202235D+01 0.305857 0.704261 Vib (V=0) 4 0.150796D+01 0.178389 0.410755 Vib (V=0) 5 0.141310D+01 0.150174 0.345788 Vib (V=0) 6 0.131844D+01 0.120059 0.276446 Vib (V=0) 7 0.124193D+01 0.094098 0.216668 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113811D+01 0.056186 0.129372 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879056D+06 5.944016 13.686604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000532 0.000002726 0.000000506 2 6 0.000001486 0.000000056 0.000000129 3 6 0.000000506 -0.000004482 0.000000735 4 6 -0.000004303 0.000004675 -0.000002091 5 6 0.000001332 -0.000000334 0.000000082 6 6 -0.000000263 -0.000002989 -0.000000318 7 1 -0.000000318 0.000000704 0.000000078 8 1 0.000000117 -0.000000052 -0.000000140 9 1 -0.000000203 0.000000203 -0.000000034 10 6 -0.000000915 -0.000002379 -0.000000812 11 6 -0.000001909 0.000001234 0.000005675 12 1 -0.000000136 -0.000000365 -0.000000102 13 1 0.000000108 0.000000025 -0.000000012 14 1 -0.000000606 0.000000040 -0.000000795 15 8 0.000004143 0.000001968 -0.000003756 16 8 -0.000000031 0.000000769 -0.000001093 17 16 0.000001261 -0.000003270 0.000002791 18 1 0.000000460 0.000001059 -0.000000505 19 1 -0.000000197 0.000000412 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005675 RMS 0.000001836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004601 RMS 0.000000937 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05349 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19259 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40883 Eigenvalues --- 0.48203 0.49708 0.52468 0.53125 0.53997 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 81.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035222 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00001 0.00001 2.63290 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 0.00000 -0.00001 -0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65457 0.00000 0.00000 0.00001 0.00001 2.65458 R7 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R8 2.65769 0.00000 0.00000 -0.00001 -0.00001 2.65769 R9 2.84450 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63331 0.00000 0.00000 0.00001 0.00001 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09411 0.00000 0.00000 -0.00001 -0.00001 2.09409 R14 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R15 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R18 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18850 0.00000 0.00000 -0.00002 -0.00002 3.18848 R20 2.76654 0.00000 0.00000 -0.00001 -0.00001 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09478 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05704 0.00000 0.00000 0.00003 0.00003 2.05707 A9 2.14552 0.00000 0.00000 -0.00004 -0.00004 2.14548 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16004 0.00000 0.00000 0.00003 0.00003 2.16006 A12 2.03652 0.00000 0.00000 -0.00002 -0.00002 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09731 A19 1.93641 0.00000 0.00000 0.00003 0.00003 1.93645 A20 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A21 1.91347 0.00000 0.00000 0.00002 0.00002 1.91348 A22 1.89557 0.00000 0.00000 0.00002 0.00002 1.89559 A23 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 A24 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A25 1.95186 0.00000 0.00000 -0.00003 -0.00003 1.95183 A26 2.00147 0.00000 0.00000 0.00010 0.00010 2.00157 A27 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88241 0.00000 0.00000 -0.00007 -0.00007 1.88234 A31 2.05589 0.00000 0.00000 0.00014 0.00014 2.05603 A32 1.69661 0.00000 0.00000 -0.00002 -0.00002 1.69659 A33 1.87766 0.00000 0.00000 0.00002 0.00002 1.87767 A34 1.91633 0.00000 0.00000 0.00006 0.00006 1.91639 D1 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00186 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D7 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D10 3.12194 0.00000 0.00000 0.00001 0.00001 3.12195 D11 3.13868 0.00000 0.00000 -0.00001 -0.00001 3.13867 D12 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02270 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.11336 0.00000 0.00000 -0.00004 -0.00004 -3.11340 D15 -3.12238 0.00000 0.00000 -0.00002 -0.00002 -3.12240 D16 0.04908 0.00000 0.00000 -0.00006 -0.00006 0.04902 D17 0.61546 0.00000 0.00000 -0.00049 -0.00049 0.61497 D18 2.75804 0.00000 0.00000 -0.00050 -0.00050 2.75754 D19 -1.42626 0.00000 0.00000 -0.00053 -0.00053 -1.42679 D20 -2.54672 0.00000 0.00000 -0.00047 -0.00047 -2.54719 D21 -0.40414 0.00000 0.00000 -0.00048 -0.00048 -0.40462 D22 1.69474 0.00000 0.00000 -0.00051 -0.00051 1.69423 D23 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D24 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D25 3.11709 0.00000 0.00000 0.00004 0.00004 3.11714 D26 -0.02227 0.00000 0.00000 0.00005 0.00005 -0.02222 D27 -2.25571 0.00000 0.00000 0.00064 0.00064 -2.25508 D28 -0.23553 0.00000 0.00000 0.00069 0.00069 -0.23484 D29 1.89635 0.00000 0.00000 0.00067 0.00067 1.89701 D30 0.91496 0.00000 0.00000 0.00060 0.00060 0.91556 D31 2.93515 0.00000 0.00000 0.00065 0.00065 2.93580 D32 -1.21616 0.00000 0.00000 0.00063 0.00063 -1.21553 D33 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D34 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79607 0.00000 0.00000 0.00039 0.00039 0.79646 D38 -1.18429 0.00000 0.00000 0.00034 0.00034 -1.18395 D39 2.96093 0.00000 0.00000 0.00039 0.00039 2.96132 D40 0.98058 0.00000 0.00000 0.00033 0.00033 0.98091 D41 -1.32436 0.00000 0.00000 0.00042 0.00042 -1.32395 D42 2.97846 0.00000 0.00000 0.00036 0.00036 2.97882 D43 0.84826 0.00000 0.00000 -0.00069 -0.00069 0.84757 D44 2.96355 0.00000 0.00000 -0.00067 -0.00067 2.96288 D45 -1.30857 0.00000 0.00000 -0.00070 -0.00070 -1.30928 D46 -1.06471 0.00000 0.00000 0.00017 0.00017 -1.06454 D47 0.88416 0.00000 0.00000 0.00019 0.00019 0.88435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.825192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0743 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5628 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2004 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8599 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9294 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5342 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.761 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.684 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6631 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1158 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1675 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9484 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.6942 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6335 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6081 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1982 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.4307 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8336 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.676 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5094 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1905 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.376 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8539 -DE/DX = 0.0 ! ! A31 A(11,15,17) 117.7939 -DE/DX = 0.0 ! ! A32 A(10,17,15) 97.2086 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.5818 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8391 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0399 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9539 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7727 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0749 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.874 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8333 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3827 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8991 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8123 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2633 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.0242 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7189 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9165 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -23.1556 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1012 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1887 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6835 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5963 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2759 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2429 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4947 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6527 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4236 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.1718 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6808 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1697 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 45.6115 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -67.8546 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 169.6489 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 56.1828 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -75.8805 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 170.6534 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 48.6018 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 169.7989 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -74.9758 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -61.0034 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) 50.6587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|SL8514|05-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e x3 DA endo pdt pm6||0,1|C,-3.4864750829,-0.777367586,-0.3064409706|C,- 2.2025442557,-1.3182847354,-0.3173250368|C,-1.0687909112,-0.4885486272 ,-0.211373046|C,-1.2444745213,0.9001645849,-0.0934929904|C,-2.54465596 39,1.4362595205,-0.085342386|C,-3.65968525,0.6069058331,-0.1887634965| H,0.2854516051,-2.0266686625,-0.8676153866|H,-4.3540985191,-1.42968226 2,-0.3912879926|H,-2.0741764195,-2.3953954141,-0.4117472576|C,0.272179 7705,-1.1390663806,-0.2042983688|C,-0.1075123816,1.8830220905,-0.00936 84982|H,-2.6832349944,2.513811627,0.0008027113|H,-4.6609554611,1.03317 56993,-0.18064302|H,-0.2234132728,2.5762946494,0.8511101905|O,1.168749 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:47:04 2017.