Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_ init.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 3.60803 0.92807 2.16411 S 2.96371 -0.23542 1.7128 O 3.23543 -1.66935 1.50037 C 4.83571 -1.5366 0.0902 H 5.80312 -2.03569 0.06565 C 3.45745 -2.30591 0.16053 H 3.44165 -3.39547 0.12609 C 4.82627 -0.18475 0.13334 H 5.79367 0.31433 0.15789 C 3.44428 0.5487 0.26394 H 3.42848 1.63826 0.29836 C 2.26525 -1.60839 0.12194 C 2.26525 -0.12076 0.11545 C 1.13598 -2.33518 0.16482 H 1.1243 -3.41468 0.16841 C 1.13598 0.60603 0.07258 H 0.14678 0.1743 0.03733 H 0.14678 -1.90345 0.20009 H 1.1243 1.68553 0.06897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 estimate D2E/DX2 ! ! R2 R(2,3) 1.4748 estimate D2E/DX2 ! ! R3 R(2,10) 1.7161 estimate D2E/DX2 ! ! R4 R(3,6) 1.4999 estimate D2E/DX2 ! ! R5 R(4,5) 1.0888 estimate D2E/DX2 ! ! R6 R(4,6) 1.58 estimate D2E/DX2 ! ! R7 R(4,8) 1.3526 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,12) 1.3818 estimate D2E/DX2 ! ! R10 R(8,9) 1.0888 estimate D2E/DX2 ! ! R11 R(8,10) 1.57 estimate D2E/DX2 ! ! R12 R(10,11) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.3639 estimate D2E/DX2 ! ! R14 R(12,13) 1.4876 estimate D2E/DX2 ! ! R15 R(12,14) 1.3436 estimate D2E/DX2 ! ! R16 R(13,16) 1.3436 estimate D2E/DX2 ! ! R17 R(14,15) 1.0796 estimate D2E/DX2 ! ! R18 R(14,18) 1.0799 estimate D2E/DX2 ! ! R19 R(16,17) 1.0799 estimate D2E/DX2 ! ! R20 R(16,19) 1.0796 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.104 estimate D2E/DX2 ! ! A2 A(1,2,10) 76.3672 estimate D2E/DX2 ! ! A3 A(3,2,10) 105.7265 estimate D2E/DX2 ! ! A4 A(2,3,6) 124.6511 estimate D2E/DX2 ! ! A5 A(5,4,6) 123.5632 estimate D2E/DX2 ! ! A6 A(5,4,8) 117.7133 estimate D2E/DX2 ! ! A7 A(6,4,8) 118.629 estimate D2E/DX2 ! ! A8 A(3,6,4) 87.8357 estimate D2E/DX2 ! ! A9 A(3,6,7) 116.758 estimate D2E/DX2 ! ! A10 A(3,6,12) 71.5187 estimate D2E/DX2 ! ! A11 A(4,6,7) 119.8575 estimate D2E/DX2 ! ! A12 A(4,6,12) 120.3708 estimate D2E/DX2 ! ! A13 A(7,6,12) 119.4134 estimate D2E/DX2 ! ! A14 A(4,8,9) 116.913 estimate D2E/DX2 ! ! A15 A(4,8,10) 118.406 estimate D2E/DX2 ! ! A16 A(9,8,10) 124.4767 estimate D2E/DX2 ! ! A17 A(2,10,8) 95.9279 estimate D2E/DX2 ! ! A18 A(2,10,11) 115.2099 estimate D2E/DX2 ! ! A19 A(2,10,13) 68.0113 estimate D2E/DX2 ! ! A20 A(8,10,11) 118.8332 estimate D2E/DX2 ! ! A21 A(8,10,13) 121.504 estimate D2E/DX2 ! ! A22 A(11,10,13) 118.7798 estimate D2E/DX2 ! ! A23 A(6,12,13) 120.3255 estimate D2E/DX2 ! ! A24 A(6,12,14) 116.8208 estimate D2E/DX2 ! ! A25 A(13,12,14) 122.7554 estimate D2E/DX2 ! ! A26 A(10,13,12) 119.3635 estimate D2E/DX2 ! ! A27 A(10,13,16) 117.6781 estimate D2E/DX2 ! ! A28 A(12,13,16) 122.7552 estimate D2E/DX2 ! ! A29 A(12,14,15) 123.3725 estimate D2E/DX2 ! ! A30 A(12,14,18) 123.6883 estimate D2E/DX2 ! ! A31 A(15,14,18) 112.9392 estimate D2E/DX2 ! ! A32 A(13,16,17) 123.6886 estimate D2E/DX2 ! ! A33 A(13,16,19) 123.3727 estimate D2E/DX2 ! ! A34 A(17,16,19) 112.9387 estimate D2E/DX2 ! ! D1 D(1,2,3,6) -104.7691 estimate D2E/DX2 ! ! D2 D(10,2,3,6) -17.3451 estimate D2E/DX2 ! ! D3 D(1,2,10,8) 92.0309 estimate D2E/DX2 ! ! D4 D(1,2,10,11) -33.7563 estimate D2E/DX2 ! ! D5 D(1,2,10,13) -146.3241 estimate D2E/DX2 ! ! D6 D(3,2,10,8) -46.7208 estimate D2E/DX2 ! ! D7 D(3,2,10,11) -172.508 estimate D2E/DX2 ! ! D8 D(3,2,10,13) 74.9242 estimate D2E/DX2 ! ! D9 D(2,3,6,4) 69.7291 estimate D2E/DX2 ! ! D10 D(2,3,6,7) -167.6627 estimate D2E/DX2 ! ! D11 D(2,3,6,12) -53.3707 estimate D2E/DX2 ! ! D12 D(5,4,6,3) 116.1566 estimate D2E/DX2 ! ! D13 D(5,4,6,7) -3.6983 estimate D2E/DX2 ! ! D14 D(5,4,6,12) -176.787 estimate D2E/DX2 ! ! D15 D(8,4,6,3) -60.2225 estimate D2E/DX2 ! ! D16 D(8,4,6,7) 179.9226 estimate D2E/DX2 ! ! D17 D(8,4,6,12) 6.834 estimate D2E/DX2 ! ! D18 D(5,4,8,9) -1.0215 estimate D2E/DX2 ! ! D19 D(5,4,8,10) -176.0626 estimate D2E/DX2 ! ! D20 D(6,4,8,9) 175.5706 estimate D2E/DX2 ! ! D21 D(6,4,8,10) 0.5294 estimate D2E/DX2 ! ! D22 D(3,6,12,13) 71.4489 estimate D2E/DX2 ! ! D23 D(3,6,12,14) -105.0435 estimate D2E/DX2 ! ! D24 D(4,6,12,13) -4.5455 estimate D2E/DX2 ! ! D25 D(4,6,12,14) 178.9621 estimate D2E/DX2 ! ! D26 D(7,6,12,13) -177.6646 estimate D2E/DX2 ! ! D27 D(7,6,12,14) 5.8429 estimate D2E/DX2 ! ! D28 D(4,8,10,2) 56.9667 estimate D2E/DX2 ! ! D29 D(4,8,10,11) -179.9411 estimate D2E/DX2 ! ! D30 D(4,8,10,13) -10.8311 estimate D2E/DX2 ! ! D31 D(9,8,10,2) -117.6682 estimate D2E/DX2 ! ! D32 D(9,8,10,11) 5.424 estimate D2E/DX2 ! ! D33 D(9,8,10,13) 174.534 estimate D2E/DX2 ! ! D34 D(2,10,13,12) -69.9547 estimate D2E/DX2 ! ! D35 D(2,10,13,16) 105.0092 estimate D2E/DX2 ! ! D36 D(8,10,13,12) 13.3348 estimate D2E/DX2 ! ! D37 D(8,10,13,16) -171.7012 estimate D2E/DX2 ! ! D38 D(11,10,13,12) -177.5495 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -2.5856 estimate D2E/DX2 ! ! D40 D(6,12,13,10) -5.6093 estimate D2E/DX2 ! ! D41 D(6,12,13,16) 179.6945 estimate D2E/DX2 ! ! D42 D(14,12,13,10) 170.6683 estimate D2E/DX2 ! ! D43 D(14,12,13,16) -4.0279 estimate D2E/DX2 ! ! D44 D(6,12,14,15) -3.6969 estimate D2E/DX2 ! ! D45 D(6,12,14,18) 176.2488 estimate D2E/DX2 ! ! D46 D(13,12,14,15) 179.9034 estimate D2E/DX2 ! ! D47 D(13,12,14,18) -0.1509 estimate D2E/DX2 ! ! D48 D(10,13,16,17) -174.9302 estimate D2E/DX2 ! ! D49 D(10,13,16,19) 5.1239 estimate D2E/DX2 ! ! D50 D(12,13,16,17) -0.1496 estimate D2E/DX2 ! ! D51 D(12,13,16,19) 179.9045 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.608032 0.928070 2.164107 2 16 0 2.963711 -0.235422 1.712804 3 8 0 3.235434 -1.669352 1.500369 4 6 0 4.835711 -1.536600 0.090205 5 1 0 5.803116 -2.035688 0.065651 6 6 0 3.457446 -2.305912 0.160531 7 1 0 3.441651 -3.395472 0.126091 8 6 0 4.826266 -0.184752 0.133337 9 1 0 5.793672 0.314334 0.157887 10 6 0 3.444277 0.548697 0.263943 11 1 0 3.428484 1.638258 0.298359 12 6 0 2.265253 -1.608389 0.121936 13 6 0 2.265254 -0.120758 0.115455 14 6 0 1.135979 -2.335180 0.164816 15 1 0 1.124304 -3.414681 0.168408 16 6 0 1.135980 0.606031 0.072580 17 1 0 0.146780 0.174303 0.037330 18 1 0 0.146782 -1.903448 0.200091 19 1 0 1.124300 1.685533 0.068970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.404470 0.000000 3 O 2.706654 1.474828 0.000000 4 C 3.447153 2.798263 2.137070 0.000000 5 H 4.243321 3.743834 2.964052 1.088836 0.000000 6 C 3.807313 2.634436 1.499887 1.580000 2.363089 7 H 4.782699 3.568193 2.216000 2.323810 2.725652 8 C 2.616581 2.442620 2.569738 1.352569 2.093987 9 H 3.029622 3.275466 3.504546 2.085240 2.351850 10 C 1.944572 1.716096 2.547961 2.512914 3.504638 11 H 2.004400 2.393187 3.524539 3.478986 4.380743 12 C 3.522378 2.214440 1.686727 2.571656 3.564019 13 C 2.664596 1.747145 2.292898 2.934706 4.023171 14 C 4.555987 3.185257 2.575800 3.785672 4.677788 15 H 5.386205 3.984504 3.045844 4.160270 4.878879 16 C 3.254111 2.595955 3.409349 4.275417 5.362918 17 H 4.131781 3.303058 3.883212 4.991599 6.072808 18 H 4.884169 3.606343 3.359360 4.704541 5.659477 19 H 3.336507 3.126611 4.214386 4.914994 5.978195 6 7 8 9 10 6 C 0.000000 7 H 1.090219 0.000000 8 C 2.524624 3.496560 0.000000 9 H 3.510505 4.392684 1.088836 0.000000 10 C 2.856512 3.946578 1.570000 2.363436 0.000000 11 H 3.946684 5.036694 2.303127 2.714152 1.090219 12 C 1.381793 2.139532 2.930130 4.018444 2.462374 13 C 2.489629 3.479623 2.561874 3.555396 1.363934 14 C 2.321656 2.538079 4.271247 5.358552 3.695242 15 H 2.583212 2.317813 4.913063 5.975672 4.593448 16 C 3.725098 4.618551 3.774552 4.667597 2.316925 17 H 4.138497 4.858740 4.694223 5.649915 3.326411 18 H 3.335272 3.617703 4.985573 6.066935 4.109814 19 H 4.624239 5.584800 4.148092 4.867354 2.590889 11 12 13 14 15 11 H 0.000000 12 C 3.453252 0.000000 13 C 2.116766 1.487645 0.000000 14 C 4.589295 1.343623 2.486235 0.000000 15 H 5.555027 2.136964 3.486330 1.079570 0.000000 16 C 2.524291 2.486232 1.343622 2.942657 4.021871 17 H 3.602899 2.770032 2.140350 2.700421 3.722034 18 H 4.829380 2.140347 2.770031 1.079883 1.800105 19 H 2.316057 3.486331 2.136966 4.021872 5.101183 16 17 18 19 16 C 0.000000 17 H 1.079883 0.000000 18 H 2.700418 2.084116 0.000000 19 H 1.079571 1.800101 3.722032 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 8 0 -1.887446 -0.851601 0.815238 2 16 0 -0.543099 -0.445200 0.804966 3 8 0 0.273967 0.767227 0.998721 4 6 0 -0.518726 1.998850 -0.557496 5 1 0 -0.855092 3.034300 -0.541153 6 6 0 0.925494 1.542357 -0.107782 7 1 0 1.664153 2.288922 0.184791 8 6 0 -1.415137 1.051883 -0.916861 9 1 0 -2.423216 1.390784 -1.150284 10 6 0 -0.975664 -0.454112 -0.855695 11 1 0 -1.692367 -1.223112 -1.144747 12 6 0 1.305554 0.218414 -0.217699 13 6 0 0.327443 -0.809144 -0.665483 14 6 0 2.556663 -0.086977 0.165428 15 1 0 3.274864 0.650526 0.490619 16 6 0 0.645737 -2.108060 -0.795206 17 1 0 1.627675 -2.507590 -0.589481 18 1 0 2.949450 -1.092761 0.181693 19 1 0 -0.056230 -2.862151 -1.117794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656606 1.4630591 1.0701798 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 370.0369957910 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) = 0.351197546537 A.U. after 23 cycles NFock= 22 Conv=0.40D-08 -V/T= 1.0100 ********************************************************************** 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 -- -1.35299 -1.19744 -1.08401 -1.03425 -1.01205 Alpha occ. eigenvalues -- -0.90169 -0.89368 -0.81577 -0.75702 -0.71761 Alpha occ. eigenvalues -- -0.67119 -0.64890 -0.61976 -0.61016 -0.57707 Alpha occ. eigenvalues -- -0.55593 -0.53912 -0.53742 -0.51769 -0.50096 Alpha occ. eigenvalues -- -0.48367 -0.47417 -0.45589 -0.43477 -0.42457 Alpha occ. eigenvalues -- -0.38854 -0.34132 -0.32773 -0.29641 Alpha virt. eigenvalues -- -0.03340 -0.00682 0.01781 0.03041 0.05506 Alpha virt. eigenvalues -- 0.06428 0.10091 0.10167 0.11733 0.12804 Alpha virt. eigenvalues -- 0.12966 0.14503 0.17601 0.17984 0.19114 Alpha virt. eigenvalues -- 0.19629 0.20405 0.20798 0.21543 0.21668 Alpha virt. eigenvalues -- 0.22321 0.22625 0.24244 0.29702 0.30098 Alpha virt. eigenvalues -- 0.31002 0.32253 0.33572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.760959 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.608146 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.557317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.892044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836512 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837946 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.447720 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.765778 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.881144 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.067112 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.513439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830050 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.342905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833209 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831168 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.830147 Mulliken charges: 1 1 O -0.760959 2 S 1.391854 3 O -0.557317 4 C -0.284728 5 H 0.169189 6 C 0.107956 7 H 0.163488 8 C -0.048865 9 H 0.162054 10 C -0.447720 11 H 0.234222 12 C 0.118856 13 C -0.067112 14 C -0.513439 15 H 0.169950 16 C -0.342905 17 H 0.166791 18 H 0.168832 19 H 0.169853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.760959 2 S 1.391854 3 O -0.557317 4 C -0.115539 6 C 0.271444 8 C 0.113189 10 C -0.213499 12 C 0.118856 13 C -0.067112 14 C -0.174657 16 C -0.006260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9485 Y= 0.9982 Z= -0.3190 Tot= 2.2124 N-N= 3.700369957910D+02 E-N=-6.658055991585D+02 KE=-3.522237119009D+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 8 0.029762615 0.060917995 0.142603326 2 16 0.011278229 0.046573337 0.259952733 3 8 0.043557366 -0.118608680 0.125713455 4 6 -0.022026835 -0.017225048 -0.035000722 5 1 -0.010788942 -0.009877279 -0.000275953 6 6 0.163483103 -0.010794893 -0.001445677 7 1 0.009531029 -0.001735088 0.001763314 8 6 -0.030932118 0.011990300 -0.024989391 9 1 -0.010623616 0.013081951 0.000235393 10 6 0.182203426 0.026970041 -0.144674142 11 1 0.013074951 0.014403678 -0.014039156 12 6 -0.149559072 -0.006632465 -0.126222312 13 6 -0.158370465 -0.015875154 -0.163728418 14 6 -0.027610699 -0.004516736 -0.006612566 15 1 -0.001679605 0.001417257 -0.000288860 16 6 -0.039722241 0.010050944 -0.011908543 17 1 -0.001633183 -0.000387358 0.000046570 18 1 0.000849910 -0.001891031 0.000969063 19 1 -0.000793855 0.002138229 -0.002098113 ------------------------------------------------------------------- Cartesian Forces: Max 0.259952733 RMS 0.073309158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.312283346 RMS 0.060635733 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00771 0.01275 0.01349 0.01741 0.02203 Eigenvalues --- 0.02236 0.02768 0.02835 0.02835 0.02835 Eigenvalues --- 0.02835 0.03119 0.03582 0.03810 0.07248 Eigenvalues --- 0.08961 0.10369 0.11295 0.13526 0.14631 Eigenvalues --- 0.15919 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18633 0.20076 0.22170 0.24510 Eigenvalues --- 0.24859 0.24943 0.25244 0.27431 0.30254 Eigenvalues --- 0.32987 0.34787 0.34787 0.34947 0.34947 Eigenvalues --- 0.36008 0.36008 0.36046 0.36046 0.44631 Eigenvalues --- 0.48485 0.50136 0.56401 0.56401 0.74767 Eigenvalues --- 1.19519 RFO step: Lambda=-4.90375514D-01 EMin= 7.71276455D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.06595571 RMS(Int)= 0.00187558 Iteration 2 RMS(Cart)= 0.00284411 RMS(Int)= 0.00036817 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00036813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65406 0.10994 0.00000 0.02820 0.02820 2.68226 R2 2.78702 0.13138 0.00000 0.04626 0.04670 2.83372 R3 3.24295 0.31228 0.00000 0.16431 0.16476 3.40771 R4 2.83438 0.14289 0.00000 0.07970 0.07969 2.91407 R5 2.05760 -0.00505 0.00000 -0.00260 -0.00260 2.05500 R6 2.98577 -0.05401 0.00000 -0.03323 -0.03320 2.95257 R7 2.55598 -0.00361 0.00000 -0.00484 -0.00476 2.55122 R8 2.06021 0.00154 0.00000 0.00079 0.00079 2.06101 R9 2.61121 0.17820 0.00000 0.07707 0.07688 2.68809 R10 2.05760 -0.00344 0.00000 -0.00177 -0.00177 2.05583 R11 2.96687 -0.03588 0.00000 -0.02328 -0.02324 2.94363 R12 2.06021 0.01376 0.00000 0.00710 0.00710 2.06731 R13 2.57746 0.20905 0.00000 0.08906 0.08870 2.66616 R14 2.81124 0.04134 0.00000 0.01928 0.01869 2.82993 R15 2.53908 0.02641 0.00000 0.01083 0.01083 2.54991 R16 2.53908 0.04225 0.00000 0.01733 0.01733 2.55640 R17 2.04009 -0.00140 0.00000 -0.00071 -0.00071 2.03938 R18 2.04068 -0.00150 0.00000 -0.00076 -0.00076 2.03992 R19 2.04068 0.00165 0.00000 0.00084 0.00084 2.04152 R20 2.04009 0.00215 0.00000 0.00109 0.00109 2.04119 A1 2.44528 -0.00615 0.00000 0.00025 0.00031 2.44559 A2 1.33286 0.16759 0.00000 0.10675 0.10631 1.43917 A3 1.84528 -0.10262 0.00000 -0.05478 -0.05434 1.79093 A4 2.17557 0.01577 0.00000 0.00711 0.00764 2.18321 A5 2.15658 -0.01620 0.00000 -0.00796 -0.00757 2.14902 A6 2.05448 0.01202 0.00000 0.01065 0.01103 2.06551 A7 2.07047 0.00467 0.00000 -0.00250 -0.00328 2.06718 A8 1.53302 -0.03006 0.00000 -0.01719 -0.01822 1.51480 A9 2.03781 -0.03448 0.00000 -0.02018 -0.02015 2.01766 A10 1.24824 0.12317 0.00000 0.08213 0.08230 1.33053 A11 2.09191 -0.00982 0.00000 -0.00961 -0.00964 2.08227 A12 2.10087 0.02793 0.00000 0.01937 0.01923 2.12009 A13 2.08416 -0.02382 0.00000 -0.01420 -0.01478 2.06938 A14 2.04052 0.00283 0.00000 0.00559 0.00597 2.04649 A15 2.06657 0.03034 0.00000 0.01209 0.01130 2.07788 A16 2.17253 -0.03249 0.00000 -0.01749 -0.01710 2.15543 A17 1.67426 -0.04907 0.00000 -0.03167 -0.03259 1.64166 A18 2.01079 -0.02654 0.00000 -0.01360 -0.01428 1.99652 A19 1.18702 0.14661 0.00000 0.10058 0.10096 1.28798 A20 2.07403 -0.00757 0.00000 -0.01082 -0.01121 2.06282 A21 2.12064 0.00769 0.00000 0.00852 0.00846 2.12911 A22 2.07310 -0.01131 0.00000 -0.00626 -0.00699 2.06611 A23 2.10008 -0.03219 0.00000 -0.01921 -0.01894 2.08113 A24 2.03891 0.03115 0.00000 0.01835 0.01822 2.05712 A25 2.14249 0.00065 0.00000 0.00046 0.00032 2.14280 A26 2.08329 -0.05205 0.00000 -0.02920 -0.02908 2.05421 A27 2.05387 0.04474 0.00000 0.02551 0.02542 2.07929 A28 2.14248 0.00693 0.00000 0.00329 0.00325 2.14573 A29 2.15326 0.00133 0.00000 0.00088 0.00088 2.15414 A30 2.15877 0.00077 0.00000 0.00051 0.00051 2.15928 A31 1.97116 -0.00210 0.00000 -0.00140 -0.00140 1.96976 A32 2.15877 -0.00017 0.00000 -0.00011 -0.00011 2.15866 A33 2.15326 0.00095 0.00000 0.00063 0.00063 2.15389 A34 1.97115 -0.00078 0.00000 -0.00052 -0.00052 1.97064 D1 -1.82857 -0.08577 0.00000 -0.06205 -0.06234 -1.89091 D2 -0.30273 0.05532 0.00000 0.04132 0.04072 -0.26201 D3 1.60624 -0.02485 0.00000 -0.02090 -0.02068 1.58557 D4 -0.58916 0.02879 0.00000 0.01919 0.01893 -0.57023 D5 -2.55384 -0.01497 0.00000 -0.01142 -0.01152 -2.56535 D6 -0.81543 -0.04848 0.00000 -0.03979 -0.03871 -0.85414 D7 -3.01083 0.00516 0.00000 0.00030 0.00090 -3.00994 D8 1.30767 -0.03860 0.00000 -0.03031 -0.02955 1.27813 D9 1.21700 0.00320 0.00000 0.00175 0.00080 1.21780 D10 -2.92627 -0.03497 0.00000 -0.02481 -0.02528 -2.95154 D11 -0.93149 -0.00750 0.00000 -0.00498 -0.00639 -0.93788 D12 2.02732 -0.06053 0.00000 -0.03858 -0.03846 1.98885 D13 -0.06455 0.00248 0.00000 -0.00086 -0.00089 -0.06544 D14 -3.08551 0.05891 0.00000 0.04271 0.04283 -3.04268 D15 -1.05108 -0.07054 0.00000 -0.04268 -0.04233 -1.09341 D16 3.14024 -0.00753 0.00000 -0.00495 -0.00475 3.13549 D17 0.11928 0.04890 0.00000 0.03862 0.03897 0.15824 D18 -0.01783 0.00316 0.00000 0.00203 0.00206 -0.01577 D19 -3.07287 -0.00325 0.00000 0.00063 0.00084 -3.07203 D20 3.06428 0.01156 0.00000 0.00523 0.00509 3.06937 D21 0.00924 0.00516 0.00000 0.00383 0.00387 0.01311 D22 1.24702 -0.01278 0.00000 -0.01316 -0.01318 1.23384 D23 -1.83335 -0.00591 0.00000 -0.00625 -0.00638 -1.83973 D24 -0.07933 -0.04590 0.00000 -0.03847 -0.03834 -0.11767 D25 3.12348 -0.03903 0.00000 -0.03157 -0.03154 3.09194 D26 -3.10083 0.00934 0.00000 0.00461 0.00474 -3.09609 D27 0.10198 0.01621 0.00000 0.01151 0.01154 0.11352 D28 0.99426 0.08411 0.00000 0.05231 0.05200 1.04626 D29 -3.14057 0.01200 0.00000 0.00728 0.00704 -3.13352 D30 -0.18904 -0.05758 0.00000 -0.04567 -0.04596 -0.23500 D31 -2.05370 0.07494 0.00000 0.04940 0.04934 -2.00436 D32 0.09467 0.00283 0.00000 0.00437 0.00438 0.09905 D33 3.04619 -0.06674 0.00000 -0.04859 -0.04862 2.99758 D34 -1.22094 0.01842 0.00000 0.01843 0.01839 -1.20255 D35 1.83276 0.01415 0.00000 0.01366 0.01370 1.84645 D36 0.23274 0.05003 0.00000 0.04108 0.04079 0.27353 D37 -2.99675 0.04576 0.00000 0.03631 0.03610 -2.96065 D38 -3.09882 -0.01912 0.00000 -0.01233 -0.01274 -3.11157 D39 -0.04513 -0.02339 0.00000 -0.01710 -0.01744 -0.06256 D40 -0.09790 0.00162 0.00000 0.00133 0.00117 -0.09673 D41 3.13626 0.00435 0.00000 0.00531 0.00498 3.14124 D42 2.97872 -0.00467 0.00000 -0.00542 -0.00539 2.97334 D43 -0.07030 -0.00194 0.00000 -0.00144 -0.00158 -0.07188 D44 -0.06452 -0.00442 0.00000 -0.00415 -0.00412 -0.06865 D45 3.07612 -0.00497 0.00000 -0.00461 -0.00458 3.07154 D46 3.13991 0.00384 0.00000 0.00366 0.00363 -3.13965 D47 -0.00263 0.00329 0.00000 0.00320 0.00318 0.00054 D48 -3.05311 0.00384 0.00000 0.00339 0.00338 -3.04973 D49 0.08943 0.00551 0.00000 0.00478 0.00477 0.09419 D50 -0.00261 -0.00367 0.00000 -0.00324 -0.00323 -0.00584 D51 3.13993 -0.00200 0.00000 -0.00186 -0.00184 3.13809 Item Value Threshold Converged? Maximum Force 0.312283 0.000450 NO RMS Force 0.060636 0.000300 NO Maximum Displacement 0.357829 0.001800 NO RMS Displacement 0.066851 0.001200 NO Predicted change in Energy=-1.961925D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.731486 0.927533 2.353461 2 16 0 3.065338 -0.218875 1.846836 3 8 0 3.319225 -1.671911 1.576946 4 6 0 4.832825 -1.536954 0.080198 5 1 0 5.795625 -2.041056 0.041920 6 6 0 3.472743 -2.299854 0.176922 7 1 0 3.468841 -3.390057 0.146351 8 6 0 4.816748 -0.187389 0.112585 9 1 0 5.777800 0.322419 0.113615 10 6 0 3.452535 0.549508 0.262067 11 1 0 3.455135 1.643349 0.278978 12 6 0 2.229187 -1.612925 0.105290 13 6 0 2.220660 -0.115531 0.086651 14 6 0 1.099049 -2.349457 0.137924 15 1 0 1.092999 -3.428524 0.153363 16 6 0 1.082678 0.612842 0.019484 17 1 0 0.095061 0.177917 -0.031092 18 1 0 0.106933 -1.924294 0.152621 19 1 0 1.067563 1.692833 0.008747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.419392 0.000000 3 O 2.744093 1.499538 0.000000 4 C 3.529075 2.825305 2.132945 0.000000 5 H 4.291436 3.746003 2.936858 1.087460 0.000000 6 C 3.901320 2.699086 1.542059 1.562433 2.341150 7 H 4.856120 3.620892 2.240761 2.301917 2.691586 8 C 2.728072 2.464966 2.567243 1.350049 2.097445 9 H 3.093619 3.264124 3.487590 2.085992 2.364629 10 C 2.143513 1.803282 2.584837 2.508306 3.499937 11 H 2.211842 2.465359 3.562884 3.471580 4.371376 12 C 3.710135 2.382332 1.832330 2.604867 3.592603 13 C 2.917021 1.955099 2.418707 2.973868 4.060791 14 C 4.751525 3.365420 2.731123 3.821593 4.707670 15 H 5.547728 4.130353 3.173068 4.191621 4.904302 16 C 3.544384 2.821685 3.556392 4.323067 5.408840 17 H 4.412664 3.536467 4.050047 5.039799 6.117647 18 H 5.110186 3.811952 3.522956 4.742292 5.690967 19 H 3.630407 3.320286 4.341743 4.961232 6.024749 6 7 8 9 10 6 C 0.000000 7 H 1.090639 0.000000 8 C 2.504595 3.474921 0.000000 9 H 3.491935 4.372053 1.087900 0.000000 10 C 2.850705 3.941298 1.557703 2.341039 0.000000 11 H 3.944562 5.035172 2.287636 2.677120 1.093975 12 C 1.422474 2.167171 2.954264 4.042064 2.489432 13 C 2.519350 3.504860 2.597212 3.584100 1.410874 14 C 2.374532 2.588210 4.300752 5.387970 3.736082 15 H 2.633938 2.376164 4.936894 6.001542 4.626442 16 C 3.771073 4.661874 3.819989 4.705037 2.383082 17 H 4.194204 4.913687 4.737977 5.686418 3.390672 18 H 3.386785 3.667551 5.020040 6.099834 4.162298 19 H 4.664196 5.623242 4.195522 4.906665 2.656963 11 12 13 14 15 11 H 0.000000 12 C 3.483738 0.000000 13 C 2.157447 1.497534 0.000000 14 C 4.638269 1.349354 2.500213 0.000000 15 H 5.596370 2.142343 3.500284 1.079194 0.000000 16 C 2.599583 2.505171 1.352790 2.964712 4.043596 17 H 3.678822 2.789302 2.148987 2.724734 3.746507 18 H 4.894333 2.145496 2.782771 1.079479 1.798620 19 H 2.403325 3.505243 2.146132 4.044477 5.123462 16 17 18 19 16 C 0.000000 17 H 1.080327 0.000000 18 H 2.721555 2.110256 0.000000 19 H 1.080150 1.800645 3.745280 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 8 0 -2.010882 -0.916346 0.808172 2 16 0 -0.672818 -0.443903 0.840676 3 8 0 0.093157 0.830714 1.033674 4 6 0 -0.561774 1.945699 -0.662594 5 1 0 -0.952018 2.960111 -0.697918 6 6 0 0.843330 1.591164 -0.078487 7 1 0 1.499073 2.394417 0.259566 8 6 0 -1.356389 0.938257 -1.082452 9 1 0 -2.356396 1.200532 -1.421161 10 6 0 -0.850242 -0.529119 -0.951832 11 1 0 -1.502379 -1.333987 -1.303520 12 6 0 1.368814 0.271640 -0.156943 13 6 0 0.499563 -0.832303 -0.674937 14 6 0 2.613581 0.059205 0.318645 15 1 0 3.248159 0.846371 0.695925 16 6 0 0.922240 -2.112924 -0.781688 17 1 0 1.914883 -2.440898 -0.509293 18 1 0 3.079943 -0.913290 0.363764 19 1 0 0.300868 -2.915466 -1.151212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5916820 1.3421765 1.0258037 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 363.9313085782 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998795 0.012967 0.038251 -0.027871 Ang= 5.63 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) = 0.185896848374 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0053 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 8 0.020513289 0.028944145 0.083749366 2 16 0.010730261 0.048704262 0.142411093 3 8 0.023986797 -0.090626830 0.079218658 4 6 -0.024086259 -0.017397814 -0.035766142 5 1 -0.009253081 -0.009295650 0.000119393 6 6 0.109794660 0.021725743 0.021414434 7 1 0.007008693 0.000293213 0.003471021 8 6 -0.033781139 0.016902156 -0.022095749 9 1 -0.009030835 0.012224053 0.000293089 10 6 0.106309570 -0.008220246 -0.068898029 11 1 0.008756095 0.004447885 -0.008407526 12 6 -0.101085137 -0.001453550 -0.088539765 13 6 -0.096017184 -0.004988550 -0.097173908 14 6 -0.006611527 0.003268410 -0.004905070 15 1 -0.000639176 0.000647240 -0.000244502 16 6 -0.007618971 -0.004752249 -0.004667356 17 1 0.000197830 -0.000151742 0.000103950 18 1 0.000560932 -0.000488221 0.001191180 19 1 0.000265182 0.000217748 -0.001274135 ------------------------------------------------------------------- Cartesian Forces: Max 0.142411093 RMS 0.045276399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180773985 RMS 0.035634187 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-01 DEPred=-1.96D-01 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0506D+00 Trust test= 8.43D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12617234 RMS(Int)= 0.00976716 Iteration 2 RMS(Cart)= 0.01564338 RMS(Int)= 0.00208390 Iteration 3 RMS(Cart)= 0.00017346 RMS(Int)= 0.00208076 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00208076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68226 0.06290 0.05640 0.00000 0.05640 2.73866 R2 2.83372 0.08433 0.09339 0.00000 0.09544 2.92915 R3 3.40771 0.18077 0.32952 0.00000 0.33173 3.73944 R4 2.91407 0.08330 0.15939 0.00000 0.15909 3.07316 R5 2.05500 -0.00389 -0.00520 0.00000 -0.00520 2.04980 R6 2.95257 -0.04723 -0.06640 0.00000 -0.06614 2.88643 R7 2.55122 -0.00057 -0.00952 0.00000 -0.00921 2.54201 R8 2.06101 -0.00042 0.00159 0.00000 0.00159 2.06260 R9 2.68809 0.10460 0.15375 0.00000 0.15297 2.84106 R10 2.05583 -0.00225 -0.00354 0.00000 -0.00354 2.05229 R11 2.94363 -0.04237 -0.04647 0.00000 -0.04642 2.89721 R12 2.06731 0.00434 0.01420 0.00000 0.01420 2.08151 R13 2.66616 0.11140 0.17741 0.00000 0.17578 2.84194 R14 2.82993 0.00892 0.03737 0.00000 0.03450 2.86443 R15 2.54991 0.00364 0.02166 0.00000 0.02166 2.57157 R16 2.55640 0.00379 0.03465 0.00000 0.03465 2.59105 R17 2.03938 -0.00065 -0.00142 0.00000 -0.00142 2.03796 R18 2.03992 -0.00069 -0.00153 0.00000 -0.00153 2.03839 R19 2.04152 -0.00012 0.00168 0.00000 0.00168 2.04320 R20 2.04119 0.00023 0.00219 0.00000 0.00219 2.04338 A1 2.44559 -0.00675 0.00062 0.00000 -0.00007 2.44552 A2 1.43917 0.09741 0.21263 0.00000 0.20943 1.64861 A3 1.79093 -0.05832 -0.10869 0.00000 -0.10573 1.68520 A4 2.18321 -0.00042 0.01527 0.00000 0.01764 2.20085 A5 2.14902 -0.01274 -0.01513 0.00000 -0.01289 2.13613 A6 2.06551 0.01293 0.02205 0.00000 0.02420 2.08972 A7 2.06718 -0.00005 -0.00657 0.00000 -0.01105 2.05613 A8 1.51480 -0.00890 -0.03644 0.00000 -0.04274 1.47206 A9 2.01766 -0.02702 -0.04030 0.00000 -0.03979 1.97787 A10 1.33053 0.07400 0.16459 0.00000 0.16514 1.49568 A11 2.08227 -0.00678 -0.01928 0.00000 -0.01966 2.06260 A12 2.12009 0.01607 0.03845 0.00000 0.03771 2.15780 A13 2.06938 -0.01474 -0.02956 0.00000 -0.03283 2.03655 A14 2.04649 0.00799 0.01194 0.00000 0.01425 2.06074 A15 2.07788 0.01561 0.02261 0.00000 0.01780 2.09568 A16 2.15543 -0.02334 -0.03420 0.00000 -0.03183 2.12360 A17 1.64166 -0.02076 -0.06519 0.00000 -0.07047 1.57119 A18 1.99652 -0.01982 -0.02855 0.00000 -0.03256 1.96396 A19 1.28798 0.08401 0.20192 0.00000 0.20347 1.49145 A20 2.06282 -0.00708 -0.02242 0.00000 -0.02490 2.03792 A21 2.12911 0.00568 0.01693 0.00000 0.01679 2.14590 A22 2.06611 -0.00790 -0.01398 0.00000 -0.01840 2.04771 A23 2.08113 -0.02228 -0.03789 0.00000 -0.03648 2.04465 A24 2.05712 0.02020 0.03644 0.00000 0.03573 2.09285 A25 2.14280 0.00176 0.00064 0.00000 -0.00014 2.14266 A26 2.05421 -0.02683 -0.05815 0.00000 -0.05754 1.99667 A27 2.07929 0.02444 0.05084 0.00000 0.05035 2.12965 A28 2.14573 0.00216 0.00650 0.00000 0.00635 2.15208 A29 2.15414 0.00070 0.00177 0.00000 0.00177 2.15591 A30 2.15928 -0.00009 0.00103 0.00000 0.00103 2.16031 A31 1.96976 -0.00061 -0.00280 0.00000 -0.00280 1.96697 A32 2.15866 -0.00017 -0.00023 0.00000 -0.00023 2.15843 A33 2.15389 -0.00012 0.00126 0.00000 0.00126 2.15515 A34 1.97064 0.00029 -0.00103 0.00000 -0.00104 1.96960 D1 -1.89091 -0.05058 -0.12468 0.00000 -0.12668 -2.01759 D2 -0.26201 0.03134 0.08143 0.00000 0.07776 -0.18425 D3 1.58557 -0.01445 -0.04135 0.00000 -0.03931 1.54626 D4 -0.57023 0.01369 0.03785 0.00000 0.03626 -0.53397 D5 -2.56535 -0.01062 -0.02303 0.00000 -0.02367 -2.58902 D6 -0.85414 -0.02255 -0.07741 0.00000 -0.07103 -0.92517 D7 -3.00994 0.00560 0.00179 0.00000 0.00454 -3.00540 D8 1.27813 -0.01872 -0.05909 0.00000 -0.05539 1.22274 D9 1.21780 -0.00390 0.00160 0.00000 -0.00389 1.21391 D10 -2.95154 -0.02230 -0.05055 0.00000 -0.05305 -3.00459 D11 -0.93788 -0.00682 -0.01278 0.00000 -0.02018 -0.95806 D12 1.98885 -0.03866 -0.07692 0.00000 -0.07584 1.91302 D13 -0.06544 -0.00010 -0.00177 0.00000 -0.00199 -0.06743 D14 -3.04268 0.04013 0.08567 0.00000 0.08619 -2.95649 D15 -1.09341 -0.04211 -0.08466 0.00000 -0.08217 -1.17558 D16 3.13549 -0.00355 -0.00951 0.00000 -0.00833 3.12716 D17 0.15824 0.03668 0.07794 0.00000 0.07985 0.23810 D18 -0.01577 0.00145 0.00412 0.00000 0.00432 -0.01145 D19 -3.07203 -0.00052 0.00169 0.00000 0.00302 -3.06900 D20 3.06937 0.00387 0.01018 0.00000 0.00924 3.07861 D21 0.01311 0.00190 0.00774 0.00000 0.00795 0.02106 D22 1.23384 -0.00120 -0.02636 0.00000 -0.02645 1.20739 D23 -1.83973 0.00384 -0.01276 0.00000 -0.01331 -1.85304 D24 -0.11767 -0.03444 -0.07667 0.00000 -0.07613 -0.19380 D25 3.09194 -0.02939 -0.06307 0.00000 -0.06299 3.02895 D26 -3.09609 0.00481 0.00948 0.00000 0.00976 -3.08633 D27 0.11352 0.00985 0.02308 0.00000 0.02291 0.13642 D28 1.04626 0.04698 0.10400 0.00000 0.10177 1.14803 D29 -3.13352 0.00654 0.01408 0.00000 0.01286 -3.12067 D30 -0.23500 -0.03878 -0.09192 0.00000 -0.09342 -0.32842 D31 -2.00436 0.04310 0.09868 0.00000 0.09793 -1.90643 D32 0.09905 0.00266 0.00877 0.00000 0.00901 0.10806 D33 2.99758 -0.04267 -0.09723 0.00000 -0.09727 2.90031 D34 -1.20255 0.00595 0.03678 0.00000 0.03661 -1.16594 D35 1.84645 0.00337 0.02740 0.00000 0.02750 1.87396 D36 0.27353 0.03343 0.08159 0.00000 0.08023 0.35376 D37 -2.96065 0.03086 0.07220 0.00000 0.07112 -2.88953 D38 -3.11157 -0.01186 -0.02549 0.00000 -0.02743 -3.13900 D39 -0.06256 -0.01443 -0.03487 0.00000 -0.03654 -0.09911 D40 -0.09673 0.00271 0.00233 0.00000 0.00139 -0.09534 D41 3.14124 0.00421 0.00996 0.00000 0.00819 -3.13376 D42 2.97334 -0.00191 -0.01078 0.00000 -0.01076 2.96258 D43 -0.07188 -0.00041 -0.00315 0.00000 -0.00396 -0.07584 D44 -0.06865 -0.00331 -0.00825 0.00000 -0.00814 -0.07679 D45 3.07154 -0.00411 -0.00917 0.00000 -0.00906 3.06248 D46 -3.13965 0.00289 0.00727 0.00000 0.00716 -3.13249 D47 0.00054 0.00208 0.00635 0.00000 0.00624 0.00679 D48 -3.04973 0.00219 0.00675 0.00000 0.00672 -3.04301 D49 0.09419 0.00321 0.00953 0.00000 0.00950 0.10370 D50 -0.00584 -0.00204 -0.00645 0.00000 -0.00643 -0.01226 D51 3.13809 -0.00102 -0.00368 0.00000 -0.00365 3.13444 Item Value Threshold Converged? Maximum Force 0.180774 0.000450 NO RMS Force 0.035634 0.000300 NO Maximum Displacement 0.679805 0.001800 NO RMS Displacement 0.138261 0.001200 NO Predicted change in Energy=-7.325996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.035433 0.915499 2.713199 2 16 0 3.307798 -0.178034 2.100811 3 8 0 3.499151 -1.668230 1.719594 4 6 0 4.822605 -1.534561 0.070765 5 1 0 5.775170 -2.049859 0.010092 6 6 0 3.496815 -2.279675 0.212673 7 1 0 3.513682 -3.370768 0.189009 8 6 0 4.791216 -0.189817 0.083887 9 1 0 5.736209 0.343856 0.043442 10 6 0 3.458384 0.545819 0.265295 11 1 0 3.492932 1.646616 0.247300 12 6 0 2.152492 -1.621936 0.069640 13 6 0 2.124702 -0.107002 0.026949 14 6 0 1.021937 -2.379272 0.080116 15 1 0 1.027325 -3.457014 0.118541 16 6 0 0.969332 0.621784 -0.091288 17 1 0 -0.013223 0.178316 -0.174625 18 1 0 0.024824 -1.968707 0.053064 19 1 0 0.945646 1.702560 -0.115597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.449236 0.000000 3 O 2.819664 1.550041 0.000000 4 C 3.688481 2.873308 2.118498 0.000000 5 H 4.373421 3.736677 2.871984 1.084708 0.000000 6 C 4.092906 2.831553 1.626248 1.527434 2.298860 7 H 5.001584 3.727054 2.289441 2.258078 2.625098 8 C 2.950629 2.503728 2.555518 1.345175 2.105556 9 H 3.216678 3.225263 3.444184 2.088988 2.394264 10 C 2.542023 1.978827 2.649275 2.495380 3.488576 11 H 2.628592 2.607514 3.627105 3.452403 4.350724 12 C 4.119763 2.746861 2.130254 2.671543 3.648350 13 C 3.451426 2.388654 2.681714 3.052627 4.135322 14 C 5.183609 3.762156 3.054515 3.893418 4.765148 15 H 5.907608 4.458886 3.445728 4.254675 4.953168 16 C 4.165619 3.303548 3.863087 4.418575 5.499457 17 H 5.027383 4.041507 4.397109 5.136089 6.205189 18 H 5.610699 4.263531 3.865043 4.817417 5.751079 19 H 4.262432 3.745511 4.609830 5.054156 6.117249 6 7 8 9 10 6 C 0.000000 7 H 1.091480 0.000000 8 C 2.461619 3.429518 0.000000 9 H 3.453469 4.331195 1.086027 0.000000 10 C 2.826245 3.917720 1.533137 2.297498 0.000000 11 H 3.926446 5.017766 2.254935 2.602121 1.101487 12 C 1.503424 2.219347 3.002338 4.087549 2.538267 13 C 2.576373 3.550732 2.668408 3.639578 1.503892 14 C 2.480426 2.683974 4.359036 5.444367 3.811393 15 H 2.737401 2.488850 4.984240 6.051929 4.685537 16 C 3.859926 4.742653 3.911033 4.776873 2.515612 17 H 4.302568 5.016701 4.825452 5.755948 3.518614 18 H 3.489541 3.762497 5.087622 6.161815 4.261129 19 H 4.740719 5.694405 4.290605 4.982054 2.792307 11 12 13 14 15 11 H 0.000000 12 C 3.537199 0.000000 13 C 2.235125 1.515791 0.000000 14 C 4.726684 1.360816 2.526287 0.000000 15 H 5.669466 2.153114 3.526359 1.078441 0.000000 16 C 2.744718 2.541662 1.371126 3.006407 4.084604 17 H 3.824533 2.826818 2.166278 2.770867 3.792666 18 H 5.013588 2.155805 2.806442 1.078670 1.795649 19 H 2.573614 3.541619 2.164487 4.087233 5.165530 16 17 18 19 16 C 0.000000 17 H 1.081214 0.000000 18 H 2.761083 2.159398 0.000000 19 H 1.081308 1.801731 3.788741 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 8 0 -2.329542 -0.974099 0.722388 2 16 0 -0.990985 -0.431269 0.840226 3 8 0 -0.271024 0.929064 1.024010 4 6 0 -0.544428 1.831842 -0.872903 5 1 0 -0.995397 2.806559 -1.025036 6 6 0 0.726048 1.637904 -0.047473 7 1 0 1.224578 2.524966 0.347391 8 6 0 -1.143273 0.734753 -1.370170 9 1 0 -2.078826 0.862044 -1.906820 10 6 0 -0.564781 -0.654915 -1.079172 11 1 0 -1.086629 -1.513795 -1.530031 12 6 0 1.502838 0.351425 -0.004451 13 6 0 0.849788 -0.871703 -0.616908 14 6 0 2.694560 0.299883 0.650503 15 1 0 3.166134 1.160501 1.097705 16 6 0 1.440249 -2.108982 -0.638898 17 1 0 2.421439 -2.312213 -0.232710 18 1 0 3.268632 -0.603991 0.780819 19 1 0 0.974338 -2.984721 -1.069289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5100485 1.1219096 0.9183316 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 353.0431857099 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995584 0.030838 0.079665 -0.038934 Ang= 10.77 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) = 0.531678810649E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 8 0.003364389 -0.010206323 0.012620473 2 16 0.004165841 0.035027092 0.020783437 3 8 -0.005852796 -0.048046565 0.025746315 4 6 -0.026621390 -0.019547130 -0.036530390 5 1 -0.006149989 -0.008066540 0.000705679 6 6 0.035310964 0.052580603 0.041757822 7 1 0.002272504 0.002906439 0.005983364 8 6 -0.037191184 0.028125651 -0.017896316 9 1 -0.005873591 0.010453122 0.000098306 10 6 0.021887517 -0.036548363 0.009305040 11 1 0.001463713 -0.007265312 -0.004089118 12 6 -0.029992942 -0.000397236 -0.033244822 13 6 -0.018102685 0.008402077 -0.024720459 14 6 0.022794515 0.014573886 -0.002566876 15 1 0.000936208 0.000016930 -0.000020703 16 6 0.032027874 -0.020596312 0.001803919 17 1 0.003027512 -0.000295565 -0.000097660 18 1 0.000612489 0.001279018 0.000514308 19 1 0.001921050 -0.002395473 -0.000152318 ------------------------------------------------------------------- Cartesian Forces: Max 0.052580603 RMS 0.020143931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048387848 RMS 0.012254178 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00806 0.01312 0.01395 0.01795 0.02212 Eigenvalues --- 0.02258 0.02787 0.02835 0.02835 0.02835 Eigenvalues --- 0.02835 0.03652 0.03969 0.04404 0.06584 Eigenvalues --- 0.08489 0.10674 0.11807 0.15000 0.15895 Eigenvalues --- 0.15952 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16661 0.17526 0.20146 0.22473 0.24460 Eigenvalues --- 0.24779 0.24890 0.25035 0.29767 0.30251 Eigenvalues --- 0.34735 0.34787 0.34947 0.34947 0.35999 Eigenvalues --- 0.36008 0.36040 0.36046 0.38110 0.45176 Eigenvalues --- 0.49617 0.51806 0.56400 0.60490 0.74407 Eigenvalues --- 1.18050 RFO step: Lambda=-7.21511424D-02 EMin= 8.05981961D-03 Quartic linear search produced a step of 0.36837. Iteration 1 RMS(Cart)= 0.10840039 RMS(Int)= 0.00507004 Iteration 2 RMS(Cart)= 0.00612716 RMS(Int)= 0.00270492 Iteration 3 RMS(Cart)= 0.00001664 RMS(Int)= 0.00270489 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00270489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73866 -0.00068 0.02078 -0.01794 0.00283 2.74149 R2 2.92915 0.02025 0.03516 0.00025 0.03572 2.96487 R3 3.73944 0.03344 0.12220 0.00491 0.12696 3.86640 R4 3.07316 0.01081 0.05861 -0.02120 0.03776 3.11093 R5 2.04980 -0.00161 -0.00192 -0.00256 -0.00447 2.04533 R6 2.88643 -0.03678 -0.02436 -0.10463 -0.12926 2.75717 R7 2.54201 0.00754 -0.00339 0.01764 0.01373 2.55574 R8 2.06260 -0.00300 0.00059 -0.00902 -0.00844 2.05416 R9 2.84106 0.00033 0.05635 -0.05343 0.00329 2.84435 R10 2.05229 0.00002 -0.00130 0.00148 0.00017 2.05247 R11 2.89721 -0.04839 -0.01710 -0.16377 -0.18109 2.71612 R12 2.08151 -0.00715 0.00523 -0.02463 -0.01940 2.06211 R13 2.84194 -0.01388 0.06475 -0.08560 -0.02103 2.82091 R14 2.86443 -0.02547 0.01271 -0.09125 -0.07830 2.78613 R15 2.57157 -0.02907 0.00798 -0.06182 -0.05384 2.51773 R16 2.59105 -0.04367 0.01276 -0.09190 -0.07913 2.51192 R17 2.03796 -0.00001 -0.00052 0.00032 -0.00021 2.03775 R18 2.03839 -0.00009 -0.00056 0.00010 -0.00047 2.03793 R19 2.04320 -0.00262 0.00062 -0.00782 -0.00720 2.03600 R20 2.04338 -0.00243 0.00081 -0.00745 -0.00664 2.03673 A1 2.44552 -0.00729 -0.00002 -0.04183 -0.04388 2.40165 A2 1.64861 0.02125 0.07715 0.03960 0.11732 1.76593 A3 1.68520 -0.00779 -0.03895 0.02958 -0.01015 1.67505 A4 2.20085 -0.01719 0.00650 -0.09009 -0.08421 2.11664 A5 2.13613 -0.00841 -0.00475 -0.04199 -0.04512 2.09101 A6 2.08972 0.01213 0.00892 0.04761 0.05771 2.14742 A7 2.05613 -0.00390 -0.00407 -0.00835 -0.01681 2.03932 A8 1.47206 0.01816 -0.01574 0.15004 0.13726 1.60932 A9 1.97787 -0.01790 -0.01466 -0.07335 -0.08871 1.88915 A10 1.49568 0.01581 0.06083 0.06082 0.12460 1.62028 A11 2.06260 -0.00101 -0.00724 -0.00358 -0.01397 2.04863 A12 2.15780 -0.00162 0.01389 -0.03095 -0.03162 2.12618 A13 2.03655 -0.00184 -0.01209 -0.00365 -0.01880 2.01774 A14 2.06074 0.01168 0.00525 0.05903 0.06579 2.12653 A15 2.09568 0.00044 0.00656 -0.01563 -0.01312 2.08256 A16 2.12360 -0.01226 -0.01172 -0.04607 -0.05595 2.06765 A17 1.57119 0.01026 -0.02596 0.09464 0.06797 1.63916 A18 1.96396 -0.00553 -0.01199 0.00340 -0.00906 1.95490 A19 1.49145 0.01229 0.07495 0.03929 0.11588 1.60732 A20 2.03792 -0.00607 -0.00917 -0.02930 -0.04227 1.99565 A21 2.14590 0.00073 0.00618 -0.01702 -0.02193 2.12397 A22 2.04771 -0.00050 -0.00678 -0.00226 -0.01405 2.03366 A23 2.04465 -0.00531 -0.01344 -0.01659 -0.03226 2.01239 A24 2.09285 0.00281 0.01316 0.00199 0.01589 2.10874 A25 2.14266 0.00238 -0.00005 0.01257 0.01356 2.15622 A26 1.99667 0.00087 -0.02119 0.00835 -0.01527 1.98140 A27 2.12965 -0.00016 0.01855 -0.01173 0.00797 2.13762 A28 2.15208 -0.00075 0.00234 0.00194 0.00549 2.15757 A29 2.15591 -0.00032 0.00065 -0.00239 -0.00174 2.15416 A30 2.16031 -0.00127 0.00038 -0.00690 -0.00653 2.15378 A31 1.96697 0.00159 -0.00103 0.00929 0.00826 1.97522 A32 2.15843 -0.00079 -0.00008 -0.00433 -0.00442 2.15401 A33 2.15515 -0.00149 0.00046 -0.00808 -0.00762 2.14752 A34 1.96960 0.00227 -0.00038 0.01238 0.01199 1.98159 D1 -2.01759 -0.01241 -0.04667 -0.02409 -0.06978 -2.08737 D2 -0.18425 0.00893 0.02865 0.05922 0.08328 -0.10097 D3 1.54626 -0.00598 -0.01448 -0.02812 -0.04350 1.50276 D4 -0.53397 -0.00285 0.01336 -0.04145 -0.02710 -0.56107 D5 -2.58902 -0.00684 -0.00872 -0.05619 -0.06263 -2.65165 D6 -0.92517 -0.00230 -0.02617 -0.00374 -0.03368 -0.95885 D7 -3.00540 0.00083 0.00167 -0.01707 -0.01727 -3.02267 D8 1.22274 -0.00316 -0.02040 -0.03181 -0.05281 1.16993 D9 1.21391 -0.00986 -0.00143 -0.09960 -0.09246 1.12145 D10 -3.00459 -0.00519 -0.01954 -0.04684 -0.06592 -3.07052 D11 -0.95806 -0.00261 -0.00743 -0.03379 -0.05015 -1.00821 D12 1.91302 -0.01410 -0.02794 -0.04728 -0.07193 1.84109 D13 -0.06743 -0.00336 -0.00073 -0.04430 -0.04421 -0.11164 D14 -2.95649 0.01802 0.03175 0.13661 0.16745 -2.78904 D15 -1.17558 -0.01044 -0.03027 0.01103 -0.01650 -1.19208 D16 3.12716 0.00029 -0.00307 0.01401 0.01122 3.13838 D17 0.23810 0.02167 0.02942 0.19492 0.22288 0.46098 D18 -0.01145 -0.00084 0.00159 0.00064 0.00257 -0.00888 D19 -3.06900 0.00175 0.00111 0.03816 0.04216 -3.02685 D20 3.07861 -0.00503 0.00340 -0.05883 -0.05814 3.02047 D21 0.02106 -0.00243 0.00293 -0.02131 -0.01855 0.00250 D22 1.20739 0.01237 -0.00974 0.04146 0.03216 1.23955 D23 -1.85304 0.01388 -0.00490 0.06806 0.06286 -1.79018 D24 -0.19380 -0.02090 -0.02805 -0.18871 -0.21363 -0.40744 D25 3.02895 -0.01939 -0.02320 -0.16211 -0.18294 2.84602 D26 -3.08633 0.00008 0.00360 -0.01037 -0.00614 -3.09247 D27 0.13642 0.00159 0.00844 0.01623 0.02456 0.16098 D28 1.14803 0.00396 0.03749 -0.04493 -0.00833 1.13969 D29 -3.12067 0.00189 0.00474 0.00479 0.00717 -3.11350 D30 -0.32842 -0.01734 -0.03441 -0.15447 -0.18809 -0.51651 D31 -1.90643 0.00544 0.03607 -0.01126 0.02398 -1.88245 D32 0.10806 0.00337 0.00332 0.03846 0.03948 0.14754 D33 2.90031 -0.01586 -0.03583 -0.12080 -0.15577 2.74453 D34 -1.16594 -0.00292 0.01349 0.01452 0.02853 -1.13741 D35 1.87396 -0.00343 0.01013 -0.00049 0.01113 1.88509 D36 0.35376 0.01730 0.02956 0.15539 0.18271 0.53647 D37 -2.88953 0.01679 0.02620 0.14037 0.16531 -2.72422 D38 -3.13900 -0.00306 -0.01011 -0.00976 -0.02181 3.12237 D39 -0.09911 -0.00357 -0.01346 -0.02478 -0.03920 -0.13831 D40 -0.09534 0.00208 0.00051 0.01608 0.01734 -0.07800 D41 -3.13376 0.00256 0.00302 0.03221 0.03482 -3.09894 D42 2.96258 0.00053 -0.00396 -0.01192 -0.01426 2.94832 D43 -0.07584 0.00100 -0.00146 0.00421 0.00322 -0.07261 D44 -0.07679 -0.00101 -0.00300 -0.01478 -0.01791 -0.09470 D45 3.06248 -0.00145 -0.00334 -0.01856 -0.02203 3.04045 D46 -3.13249 0.00096 0.00264 0.01481 0.01757 -3.11491 D47 0.00679 0.00052 0.00230 0.01103 0.01346 0.02024 D48 -3.04301 -0.00010 0.00248 0.00356 0.00573 -3.03727 D49 0.10370 0.00055 0.00350 0.01062 0.01382 0.11752 D50 -0.01226 -0.00056 -0.00237 -0.01254 -0.01461 -0.02687 D51 3.13444 0.00009 -0.00134 -0.00548 -0.00652 3.12792 Item Value Threshold Converged? Maximum Force 0.048388 0.000450 NO RMS Force 0.012254 0.000300 NO Maximum Displacement 0.393349 0.001800 NO RMS Displacement 0.109713 0.001200 NO Predicted change in Energy=-4.376491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.189227 0.828925 2.921350 2 16 0 3.396318 -0.181994 2.247576 3 8 0 3.522975 -1.703623 1.886757 4 6 0 4.731781 -1.510937 0.009112 5 1 0 5.652333 -2.067314 -0.111262 6 6 0 3.493717 -2.216377 0.322689 7 1 0 3.523157 -3.302990 0.320250 8 6 0 4.682003 -0.159418 0.011446 9 1 0 5.575980 0.447094 -0.100809 10 6 0 3.441707 0.498718 0.318658 11 1 0 3.486490 1.587949 0.270369 12 6 0 2.143637 -1.601588 0.068041 13 6 0 2.123149 -0.128580 0.008434 14 6 0 1.045142 -2.354922 0.038258 15 1 0 1.060854 -3.431014 0.105907 16 6 0 1.015014 0.585814 -0.160645 17 1 0 0.040143 0.146440 -0.292454 18 1 0 0.049634 -1.949784 -0.050196 19 1 0 1.009167 1.663175 -0.190613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.450736 0.000000 3 O 2.815684 1.568944 0.000000 4 C 3.774977 2.925794 2.241403 0.000000 5 H 4.441353 3.769370 2.942536 1.082340 0.000000 6 C 4.063328 2.802390 1.646232 1.459033 2.206843 7 H 4.927687 3.670326 2.238732 2.183812 2.499298 8 C 3.112425 2.579490 2.691599 1.352438 2.143984 9 H 3.346987 3.265209 3.576427 2.135097 2.515589 10 C 2.727972 2.046009 2.704781 2.408075 3.414121 11 H 2.845639 2.655217 3.667218 3.349940 4.265849 12 C 4.270035 2.887010 2.284887 2.590401 3.544008 13 C 3.697374 2.576348 2.822830 2.952266 4.028419 14 C 5.323004 3.889824 3.159239 3.782125 4.618580 15 H 5.988366 4.538422 3.495332 4.143884 4.794634 16 C 4.430962 3.472703 3.965254 4.270778 5.342870 17 H 5.292374 4.221792 4.505752 4.984908 6.035744 18 H 5.804097 4.427768 3.984530 4.703042 5.604264 19 H 4.526927 3.879163 4.687218 4.896196 5.956663 6 7 8 9 10 6 C 0.000000 7 H 1.087015 0.000000 8 C 2.395825 3.364570 0.000000 9 H 3.407234 4.295871 1.086118 0.000000 10 C 2.715596 3.802581 1.437308 2.175716 0.000000 11 H 3.804693 4.891331 2.132975 2.409417 1.091221 12 C 1.505167 2.204871 2.919993 4.000823 2.481748 13 C 2.517163 3.483409 2.559042 3.502196 1.492761 14 C 2.468930 2.668129 4.248260 5.329083 3.737032 15 H 2.727850 2.474928 4.881085 5.955570 4.599622 16 C 3.772248 4.652402 3.745904 4.563467 2.475107 17 H 4.229477 4.940178 4.661841 5.547306 3.473930 18 H 3.474453 3.746166 4.966694 6.023959 4.199687 19 H 4.635449 5.589626 4.105167 4.726806 2.744552 11 12 13 14 15 11 H 0.000000 12 C 3.466603 0.000000 13 C 2.207664 1.474356 0.000000 14 C 4.643306 1.332326 2.473780 0.000000 15 H 5.576805 2.126184 3.470453 1.078331 0.000000 16 C 2.701526 2.472006 1.329251 2.947609 4.025924 17 H 3.777833 2.758667 2.122518 2.715917 3.741486 18 H 4.942701 2.126046 2.760378 1.078424 1.800272 19 H 2.520971 3.465919 2.119188 4.024770 5.103073 16 17 18 19 16 C 0.000000 17 H 1.077403 0.000000 18 H 2.715403 2.110197 0.000000 19 H 1.077793 1.802737 3.740841 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 8 0 -2.543579 -0.824334 0.633562 2 16 0 -1.177397 -0.367475 0.805204 3 8 0 -0.432016 0.991529 1.048310 4 6 0 -0.322709 1.706518 -1.073183 5 1 0 -0.681938 2.692001 -1.340089 6 6 0 0.680409 1.559842 -0.023889 7 1 0 1.113047 2.469488 0.384731 8 6 0 -0.851014 0.567808 -1.576495 9 1 0 -1.679870 0.581980 -2.278243 10 6 0 -0.410342 -0.699937 -1.062214 11 1 0 -0.868679 -1.564853 -1.544510 12 6 0 1.533069 0.324896 0.091885 13 6 0 0.968017 -0.890765 -0.521800 14 6 0 2.649061 0.331630 0.819629 15 1 0 3.047791 1.217619 1.287427 16 6 0 1.558130 -2.080952 -0.475639 17 1 0 2.512284 -2.252292 -0.005503 18 1 0 3.242091 -0.549758 1.005284 19 1 0 1.130662 -2.966392 -0.917119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5354524 1.0463880 0.9100848 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 352.1412425328 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998288 0.030191 0.049850 0.004942 Ang= 6.71 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) = 0.599140057579E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000020115 -0.013982463 -0.004404801 2 16 -0.002652592 0.021035064 0.005407188 3 8 -0.003574081 -0.022116283 -0.005701161 4 6 0.001079650 -0.007898659 -0.021254154 5 1 -0.000244226 -0.001916820 -0.001353002 6 6 0.005814713 0.021867328 0.038705276 7 1 0.000370211 -0.003551216 0.005969573 8 6 0.007367386 0.003905799 -0.011875363 9 1 0.001822342 0.002335671 -0.002055851 10 6 -0.009296420 -0.002388360 0.016765617 11 1 -0.003623245 0.003441996 0.001146825 12 6 0.004734621 -0.005137645 -0.011576491 13 6 0.016988043 0.002126261 -0.001780008 14 6 -0.004508917 -0.006382492 -0.002171771 15 1 -0.000604774 -0.001928462 0.000152463 16 6 -0.008385603 0.008150122 -0.003781093 17 1 -0.001992376 0.000434446 -0.001317184 18 1 -0.002165683 0.000190917 -0.000839200 19 1 -0.001149164 0.001814797 -0.000036867 ------------------------------------------------------------------- Cartesian Forces: Max 0.038705276 RMS 0.009502025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015851868 RMS 0.004747457 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.72D-02 DEPred=-4.38D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1841D+00 Trust test= 1.08D+00 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00879 0.01348 0.01492 0.01829 0.02236 Eigenvalues --- 0.02255 0.02822 0.02834 0.02835 0.02835 Eigenvalues --- 0.02835 0.04072 0.04271 0.04632 0.06251 Eigenvalues --- 0.08088 0.10336 0.11813 0.14164 0.15771 Eigenvalues --- 0.15843 0.15936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.16611 0.19649 0.22184 0.24257 Eigenvalues --- 0.24678 0.24943 0.26843 0.29374 0.31046 Eigenvalues --- 0.34560 0.34803 0.34946 0.35008 0.35855 Eigenvalues --- 0.36017 0.36029 0.36058 0.36612 0.44458 Eigenvalues --- 0.49547 0.50934 0.56403 0.67596 0.74553 Eigenvalues --- 1.18236 RFO step: Lambda=-1.88445533D-02 EMin= 8.78906978D-03 Quartic linear search produced a step of 0.23284. Iteration 1 RMS(Cart)= 0.08178579 RMS(Int)= 0.00493149 Iteration 2 RMS(Cart)= 0.00648708 RMS(Int)= 0.00267668 Iteration 3 RMS(Cart)= 0.00003570 RMS(Int)= 0.00267656 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00267656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74149 -0.01178 0.00066 -0.01395 -0.01329 2.72820 R2 2.96487 0.01036 0.00832 0.00047 0.00588 2.97076 R3 3.86640 0.00394 0.02956 -0.00974 0.01849 3.88488 R4 3.11093 -0.01060 0.00879 -0.05833 -0.05012 3.06081 R5 2.04533 0.00093 -0.00104 0.00365 0.00261 2.04794 R6 2.75717 0.00346 -0.03010 0.03976 0.01033 2.76750 R7 2.55574 0.00603 0.00320 0.01629 0.02104 2.57677 R8 2.05416 0.00355 -0.00196 0.01212 0.01015 2.06431 R9 2.84435 0.00307 0.00077 0.00052 0.00168 2.84603 R10 2.05247 0.00302 0.00004 0.00966 0.00970 2.06216 R11 2.71612 0.01108 -0.04216 0.07241 0.03099 2.74711 R12 2.06211 0.00324 -0.00452 0.01192 0.00740 2.06951 R13 2.82091 -0.00427 -0.00490 -0.01075 -0.01483 2.80608 R14 2.78613 0.00983 -0.01823 0.04580 0.02910 2.81523 R15 2.51773 0.01066 -0.01254 0.02572 0.01318 2.53091 R16 2.51192 0.01585 -0.01842 0.03824 0.01981 2.53173 R17 2.03775 0.00193 -0.00005 0.00596 0.00591 2.04366 R18 2.03793 0.00214 -0.00011 0.00665 0.00654 2.04447 R19 2.03600 0.00179 -0.00168 0.00620 0.00453 2.04052 R20 2.03673 0.00182 -0.00155 0.00623 0.00468 2.04141 A1 2.40165 -0.00747 -0.01022 -0.06088 -0.07130 2.33034 A2 1.76593 0.00287 0.02732 -0.00433 0.02543 1.79136 A3 1.67505 0.00317 -0.00236 0.02683 0.02119 1.69623 A4 2.11664 -0.00418 -0.01961 -0.01573 -0.03737 2.07927 A5 2.09101 -0.00113 -0.01050 -0.00035 -0.00908 2.08194 A6 2.14742 0.00176 0.01344 0.00293 0.01812 2.16554 A7 2.03932 -0.00103 -0.00391 -0.00532 -0.01380 2.02552 A8 1.60932 0.01145 0.03196 0.10441 0.14161 1.75093 A9 1.88915 -0.00642 -0.02066 -0.04426 -0.06710 1.82205 A10 1.62028 0.00271 0.02901 0.03920 0.07362 1.69389 A11 2.04863 -0.00074 -0.00325 -0.00156 -0.00678 2.04185 A12 2.12618 -0.00266 -0.00736 -0.04332 -0.06598 2.06020 A13 2.01774 -0.00035 -0.00438 -0.00322 -0.00937 2.00837 A14 2.12653 0.00082 0.01532 0.00050 0.01800 2.14453 A15 2.08256 -0.00150 -0.00305 -0.01317 -0.02054 2.06202 A16 2.06765 0.00041 -0.01303 0.01303 0.00206 2.06971 A17 1.63916 0.00413 0.01583 0.05634 0.07486 1.71402 A18 1.95490 0.00145 -0.00211 -0.00472 -0.00868 1.94621 A19 1.60732 0.00015 0.02698 0.02302 0.05397 1.66129 A20 1.99565 -0.00037 -0.00984 0.01375 0.00195 1.99760 A21 2.12397 -0.00220 -0.00511 -0.04496 -0.06043 2.06354 A22 2.03366 -0.00062 -0.00327 -0.01241 -0.01762 2.01605 A23 2.01239 -0.00052 -0.00751 -0.00634 -0.01834 1.99406 A24 2.10874 -0.00231 0.00370 -0.00918 -0.00353 2.10522 A25 2.15622 0.00269 0.00316 0.01421 0.01971 2.17592 A26 1.98140 -0.00044 -0.00356 0.00068 -0.00659 1.97482 A27 2.13762 -0.00209 0.00186 -0.01136 -0.00767 2.12995 A28 2.15757 0.00248 0.00128 0.01189 0.01510 2.17267 A29 2.15416 0.00043 -0.00041 0.00302 0.00259 2.15675 A30 2.15378 0.00042 -0.00152 0.00362 0.00208 2.15586 A31 1.97522 -0.00085 0.00192 -0.00657 -0.00467 1.97055 A32 2.15401 0.00099 -0.00103 0.00695 0.00588 2.15989 A33 2.14752 0.00065 -0.00177 0.00525 0.00344 2.15096 A34 1.98159 -0.00164 0.00279 -0.01235 -0.00960 1.97199 D1 -2.08737 -0.00154 -0.01625 0.03864 0.02438 -2.06299 D2 -0.10097 0.00253 0.01939 0.02868 0.04645 -0.05452 D3 1.50276 -0.00411 -0.01013 -0.04555 -0.05532 1.44744 D4 -0.56107 -0.00617 -0.00631 -0.08746 -0.09328 -0.65435 D5 -2.65165 -0.00595 -0.01458 -0.08357 -0.09777 -2.74943 D6 -0.95885 0.00152 -0.00784 0.01123 0.00309 -0.95576 D7 -3.02267 -0.00054 -0.00402 -0.03068 -0.03488 -3.05755 D8 1.16993 -0.00032 -0.01230 -0.02679 -0.03937 1.13056 D9 1.12145 -0.00291 -0.02153 -0.04768 -0.06313 1.05832 D10 -3.07052 -0.00061 -0.01535 -0.01771 -0.03320 -3.10372 D11 -1.00821 -0.00139 -0.01168 -0.01579 -0.03250 -1.04071 D12 1.84109 -0.00236 -0.01675 0.02389 0.00945 1.85054 D13 -0.11164 -0.00133 -0.01029 0.01544 0.00554 -0.10610 D14 -2.78904 0.00777 0.03899 0.13161 0.16791 -2.62113 D15 -1.19208 0.00143 -0.00384 0.05084 0.04767 -1.14442 D16 3.13838 0.00246 0.00261 0.04239 0.04375 -3.10105 D17 0.46098 0.01156 0.05189 0.15857 0.20612 0.66710 D18 -0.00888 -0.00056 0.00060 0.00870 0.00964 0.00075 D19 -3.02685 0.00200 0.00982 0.00442 0.01413 -3.01271 D20 3.02047 -0.00469 -0.01354 -0.01945 -0.03259 2.98788 D21 0.00250 -0.00213 -0.00432 -0.02372 -0.02809 -0.02559 D22 1.23955 0.00311 0.00749 -0.01494 -0.00641 1.23313 D23 -1.79018 0.00426 0.01464 -0.00345 0.01107 -1.77911 D24 -0.40744 -0.01185 -0.04974 -0.15858 -0.20407 -0.61151 D25 2.84602 -0.01071 -0.04259 -0.14709 -0.18658 2.65943 D26 -3.09247 -0.00282 -0.00143 -0.04498 -0.04576 -3.13823 D27 0.16098 -0.00167 0.00572 -0.03349 -0.02827 0.13271 D28 1.13969 -0.00577 -0.00194 -0.04989 -0.05117 1.08852 D29 -3.11350 -0.00202 0.00167 -0.02079 -0.01819 -3.13169 D30 -0.51651 -0.00827 -0.04379 -0.10687 -0.14783 -0.66434 D31 -1.88245 -0.00333 0.00558 -0.05321 -0.04810 -1.93055 D32 0.14754 0.00043 0.00919 -0.02411 -0.01512 0.13242 D33 2.74453 -0.00582 -0.03627 -0.11019 -0.14476 2.59977 D34 -1.13741 0.00299 0.00664 0.02486 0.03063 -1.10678 D35 1.88509 0.00270 0.00259 0.03668 0.03949 1.92458 D36 0.53647 0.00774 0.04254 0.10117 0.14055 0.67702 D37 -2.72422 0.00744 0.03849 0.11299 0.14941 -2.57481 D38 3.12237 0.00142 -0.00508 0.02064 0.01508 3.13745 D39 -0.13831 0.00112 -0.00913 0.03245 0.02394 -0.11438 D40 -0.07800 0.00142 0.00404 0.02435 0.02915 -0.04885 D41 -3.09894 0.00208 0.00811 0.01421 0.02188 -3.07706 D42 2.94832 -0.00012 -0.00332 0.01078 0.00904 2.95736 D43 -0.07261 0.00054 0.00075 0.00064 0.00177 -0.07085 D44 -0.09470 -0.00068 -0.00417 -0.00541 -0.00951 -0.10421 D45 3.04045 -0.00016 -0.00513 0.00892 0.00387 3.04432 D46 -3.11491 0.00081 0.00409 0.00858 0.01260 -3.10231 D47 0.02024 0.00133 0.00313 0.02292 0.02598 0.04622 D48 -3.03727 -0.00057 0.00133 -0.02580 -0.02490 -3.06218 D49 0.11752 0.00013 0.00322 -0.01078 -0.00800 0.10952 D50 -0.02687 -0.00114 -0.00340 -0.01377 -0.01674 -0.04361 D51 3.12792 -0.00043 -0.00152 0.00124 0.00016 3.12808 Item Value Threshold Converged? Maximum Force 0.015852 0.000450 NO RMS Force 0.004747 0.000300 NO Maximum Displacement 0.326992 0.001800 NO RMS Displacement 0.085350 0.001200 NO Predicted change in Energy=-1.328932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.299630 0.742691 2.999550 2 16 0 3.415889 -0.183277 2.331822 3 8 0 3.507358 -1.716381 1.996285 4 6 0 4.691250 -1.505491 -0.046289 5 1 0 5.585094 -2.084465 -0.246996 6 6 0 3.492090 -2.186670 0.446430 7 1 0 3.525556 -3.277539 0.493287 8 6 0 4.646731 -0.142655 -0.050623 9 1 0 5.519640 0.477816 -0.260079 10 6 0 3.423752 0.504896 0.394651 11 1 0 3.450634 1.599068 0.357328 12 6 0 2.149893 -1.604100 0.089617 13 6 0 2.126045 -0.115875 0.026446 14 6 0 1.067243 -2.387776 0.003327 15 1 0 1.100918 -3.465507 0.086490 16 6 0 1.027473 0.616149 -0.201970 17 1 0 0.054734 0.192030 -0.401638 18 1 0 0.067470 -2.009343 -0.163166 19 1 0 1.031029 1.696005 -0.231605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.443702 0.000000 3 O 2.771511 1.572056 0.000000 4 C 3.805894 3.005030 2.370270 0.000000 5 H 4.492805 3.869143 3.079737 1.083721 0.000000 6 C 3.968842 2.752108 1.619709 1.464500 2.207250 7 H 4.800292 3.600930 2.167152 2.188638 2.492617 8 C 3.194977 2.681915 2.822165 1.363570 2.165574 9 H 3.490525 3.403052 3.735633 2.159964 2.563150 10 C 2.758480 2.055791 2.739762 2.417155 3.433351 11 H 2.904396 2.660186 3.698865 3.367540 4.299947 12 C 4.312367 2.940913 2.343225 2.546898 3.484920 13 C 3.781661 2.642537 2.889621 2.918321 3.989378 14 C 5.406062 3.974651 3.221306 3.730189 4.534935 15 H 6.035446 4.601483 3.535210 4.092648 4.703862 16 C 4.579603 3.572635 4.052511 4.236609 5.297853 17 H 5.467216 4.348566 4.616565 4.950265 5.982576 18 H 5.957151 4.557564 4.072085 4.652619 5.518771 19 H 4.693924 3.973716 4.768655 4.866327 5.918758 6 7 8 9 10 6 C 0.000000 7 H 1.092387 0.000000 8 C 2.399636 3.373480 0.000000 9 H 3.421929 4.318173 1.091249 0.000000 10 C 2.692932 3.785091 1.453709 2.195939 0.000000 11 H 3.787014 4.879078 2.151900 2.432937 1.095138 12 C 1.506053 2.203587 2.896496 3.976412 2.482666 13 C 2.516080 3.488939 2.522006 3.457028 1.484916 14 C 2.473189 2.659895 4.225661 5.301399 3.751510 15 H 2.735449 2.465701 4.861371 5.932538 4.610274 16 C 3.788212 4.678098 3.701043 4.494672 2.471940 17 H 4.265307 4.988527 4.617538 5.474203 3.475952 18 H 3.482968 3.741337 4.946394 5.993455 4.230507 19 H 4.646689 5.611085 4.060385 4.651067 2.745189 11 12 13 14 15 11 H 0.000000 12 C 3.467547 0.000000 13 C 2.192042 1.489756 0.000000 14 C 4.658412 1.339300 2.506618 0.000000 15 H 5.589673 2.136632 3.503503 1.081459 0.000000 16 C 2.674071 2.504866 1.339736 3.011195 4.092495 17 H 3.753388 2.803052 2.137379 2.800816 3.835407 18 H 4.973665 2.136493 2.803374 1.081886 1.802985 19 H 2.492133 3.499390 2.132735 4.090694 5.171777 16 17 18 19 16 C 0.000000 17 H 1.079798 0.000000 18 H 2.795768 2.214289 0.000000 19 H 1.080269 1.801112 3.829195 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 8 0 -2.629971 -0.689883 0.588053 2 16 0 -1.251230 -0.323243 0.809236 3 8 0 -0.518024 1.050014 1.028179 4 6 0 -0.206202 1.590590 -1.258461 5 1 0 -0.486694 2.558753 -1.656501 6 6 0 0.603453 1.524232 -0.039932 7 1 0 0.976316 2.470073 0.359653 8 6 0 -0.702578 0.404707 -1.713013 9 1 0 -1.429757 0.338885 -2.524002 10 6 0 -0.364717 -0.805444 -0.981813 11 1 0 -0.786828 -1.723300 -1.404530 12 6 0 1.530251 0.349516 0.131199 13 6 0 1.005848 -0.929582 -0.424034 14 6 0 2.644830 0.461246 0.865335 15 1 0 2.990700 1.394091 1.289277 16 6 0 1.627056 -2.112170 -0.321663 17 1 0 2.592683 -2.244360 0.143154 18 1 0 3.297333 -0.371579 1.091432 19 1 0 1.222244 -3.030308 -0.721824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203544 1.0075523 0.8983719 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2934672161 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999024 0.037889 0.022632 -0.001904 Ang= 5.06 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) = -0.971894550520E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9997 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 8 0.003400423 -0.007759137 -0.003559940 2 16 -0.006642324 0.023544947 -0.004380615 3 8 0.002241918 -0.020775140 -0.027270231 4 6 0.000861568 0.009161931 -0.003489331 5 1 -0.001319389 0.000650258 -0.002322041 6 6 0.003119202 0.013397756 0.031941464 7 1 0.000986328 -0.002508359 0.004312282 8 6 0.002808730 -0.008702739 -0.001864742 9 1 -0.001720362 -0.001035620 -0.001842350 10 6 0.001999243 -0.005436697 0.014089725 11 1 -0.001458052 0.001129275 0.003011280 12 6 -0.006485289 0.000278722 -0.002864290 13 6 -0.001590089 -0.002355158 0.000631661 14 6 0.002068339 0.001966044 -0.003067689 15 1 0.000079943 0.000236619 0.000302322 16 6 0.001090429 -0.001727841 -0.002981002 17 1 0.000398447 0.000062580 -0.000415360 18 1 0.000353531 0.000100887 -0.000741703 19 1 -0.000192596 -0.000228328 0.000510561 ------------------------------------------------------------------- Cartesian Forces: Max 0.031941464 RMS 0.008004607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025762053 RMS 0.003749866 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.57D-02 DEPred=-1.33D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.4270D+00 1.7759D+00 Trust test= 1.18D+00 RLast= 5.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01372 0.01508 0.01800 0.01963 Eigenvalues --- 0.02271 0.02768 0.02835 0.02835 0.02838 Eigenvalues --- 0.02839 0.03405 0.04450 0.04768 0.06436 Eigenvalues --- 0.07962 0.09857 0.11726 0.13487 0.15201 Eigenvalues --- 0.15686 0.15987 0.15998 0.16000 0.16005 Eigenvalues --- 0.16108 0.16285 0.19499 0.21791 0.24276 Eigenvalues --- 0.24738 0.25153 0.26733 0.29457 0.31508 Eigenvalues --- 0.34685 0.34783 0.34945 0.35036 0.35929 Eigenvalues --- 0.36013 0.36032 0.36052 0.38481 0.44138 Eigenvalues --- 0.50590 0.54181 0.56443 0.70791 0.74465 Eigenvalues --- 1.17878 RFO step: Lambda=-1.08236841D-02 EMin= 8.71010290D-03 Quartic linear search produced a step of 0.67463. Iteration 1 RMS(Cart)= 0.10894201 RMS(Int)= 0.00809898 Iteration 2 RMS(Cart)= 0.01123484 RMS(Int)= 0.00406276 Iteration 3 RMS(Cart)= 0.00009288 RMS(Int)= 0.00406229 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00406229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72820 -0.00454 -0.00897 -0.00553 -0.01450 2.71370 R2 2.97076 0.01200 0.00397 0.01618 0.01414 2.98490 R3 3.88488 -0.01193 0.01247 -0.05103 -0.04090 3.84398 R4 3.06081 -0.02576 -0.03381 -0.11553 -0.15075 2.91005 R5 2.04794 -0.00101 0.00176 -0.00483 -0.00307 2.04487 R6 2.76750 0.00163 0.00697 0.00664 0.01454 2.78204 R7 2.57677 -0.01045 0.01419 -0.03001 -0.01251 2.56426 R8 2.06431 0.00272 0.00685 0.00969 0.01654 2.08085 R9 2.84603 0.00409 0.00113 0.00941 0.01135 2.85738 R10 2.06216 -0.00161 0.00654 -0.00841 -0.00187 2.06029 R11 2.74711 0.00139 0.02091 -0.00395 0.01891 2.76602 R12 2.06951 0.00099 0.00499 0.00228 0.00727 2.07678 R13 2.80608 0.00173 -0.01000 0.00562 -0.00294 2.80314 R14 2.81523 -0.00353 0.01963 -0.02052 0.00204 2.81727 R15 2.53091 -0.00314 0.00889 -0.01272 -0.00383 2.52708 R16 2.53173 -0.00161 0.01337 -0.01089 0.00248 2.53421 R17 2.04366 -0.00021 0.00399 -0.00181 0.00218 2.04584 R18 2.04447 -0.00018 0.00441 -0.00178 0.00264 2.04710 R19 2.04052 -0.00031 0.00305 -0.00224 0.00081 2.04134 R20 2.04141 -0.00024 0.00316 -0.00199 0.00117 2.04258 A1 2.33034 -0.00527 -0.04810 -0.06953 -0.11637 2.21397 A2 1.79136 0.00154 0.01716 0.00029 0.01783 1.80919 A3 1.69623 -0.00177 0.01429 -0.01062 -0.00303 1.69321 A4 2.07927 0.00062 -0.02521 0.01212 -0.01542 2.06385 A5 2.08194 0.00002 -0.00612 0.00884 0.00587 2.08781 A6 2.16554 -0.00105 0.01222 -0.00162 0.01413 2.17967 A7 2.02552 0.00095 -0.00931 -0.00058 -0.01703 2.00849 A8 1.75093 0.00229 0.09553 0.01841 0.12233 1.87326 A9 1.82205 -0.00294 -0.04527 -0.02767 -0.07674 1.74531 A10 1.69389 0.00376 0.04967 0.04662 0.10456 1.79846 A11 2.04185 0.00045 -0.00457 -0.00412 -0.00960 2.03225 A12 2.06020 -0.00335 -0.04451 -0.03242 -0.09732 1.96288 A13 2.00837 0.00093 -0.00632 0.01342 0.00557 2.01394 A14 2.14453 -0.00108 0.01214 0.00033 0.01582 2.16036 A15 2.06202 0.00108 -0.01386 -0.00331 -0.02363 2.03838 A16 2.06971 -0.00003 0.00139 0.00622 0.01061 2.08032 A17 1.71402 0.00062 0.05050 0.01021 0.06672 1.78074 A18 1.94621 -0.00059 -0.00586 -0.02238 -0.03273 1.91349 A19 1.66129 0.00182 0.03641 0.03917 0.08252 1.74381 A20 1.99760 0.00045 0.00132 0.00002 0.00036 1.99797 A21 2.06354 -0.00255 -0.04077 -0.02894 -0.08390 1.97964 A22 2.01605 0.00068 -0.01188 0.00911 -0.00348 2.01256 A23 1.99406 -0.00092 -0.01237 -0.00920 -0.02856 1.96549 A24 2.10522 0.00209 -0.00238 0.01827 0.01901 2.12423 A25 2.17592 -0.00112 0.01329 -0.00555 0.01159 2.18751 A26 1.97482 -0.00019 -0.00444 0.00035 -0.01048 1.96433 A27 2.12995 0.00216 -0.00517 0.01533 0.01300 2.14294 A28 2.17267 -0.00190 0.01019 -0.01243 0.00081 2.17348 A29 2.15675 -0.00001 0.00175 -0.00059 0.00109 2.15785 A30 2.15586 -0.00024 0.00140 -0.00267 -0.00132 2.15454 A31 1.97055 0.00025 -0.00315 0.00320 -0.00001 1.97054 A32 2.15989 -0.00015 0.00397 -0.00250 0.00145 2.16134 A33 2.15096 0.00017 0.00232 0.00078 0.00308 2.15404 A34 1.97199 -0.00002 -0.00647 0.00189 -0.00461 1.96739 D1 -2.06299 0.00234 0.01645 0.07081 0.08722 -1.97577 D2 -0.05452 -0.00038 0.03134 0.01890 0.04967 -0.00485 D3 1.44744 -0.00419 -0.03732 -0.09136 -0.12863 1.31881 D4 -0.65435 -0.00481 -0.06293 -0.08799 -0.15125 -0.80561 D5 -2.74943 -0.00630 -0.06596 -0.11068 -0.17753 -2.92695 D6 -0.95576 0.00184 0.00208 -0.00909 -0.00611 -0.96187 D7 -3.05755 0.00123 -0.02353 -0.00573 -0.02874 -3.08629 D8 1.13056 -0.00026 -0.02656 -0.02842 -0.05501 1.07555 D9 1.05832 -0.00120 -0.04259 -0.02198 -0.05818 1.00014 D10 -3.10372 -0.00086 -0.02240 -0.02918 -0.05155 3.12792 D11 -1.04071 0.00067 -0.02193 -0.00584 -0.03422 -1.07493 D12 1.85054 -0.00086 0.00638 0.04806 0.05664 1.90718 D13 -0.10610 0.00104 0.00374 0.07124 0.07605 -0.03005 D14 -2.62113 0.00386 0.11328 0.10353 0.21099 -2.41014 D15 -1.14442 -0.00024 0.03216 0.00078 0.03254 -1.11188 D16 -3.10105 0.00166 0.02952 0.02396 0.05194 -3.04911 D17 0.66710 0.00448 0.13906 0.05626 0.18688 0.85398 D18 0.00075 -0.00046 0.00650 -0.01082 -0.00411 -0.00335 D19 -3.01271 -0.00009 0.00953 -0.04111 -0.03380 -3.04651 D20 2.98788 -0.00100 -0.02199 0.03996 0.02047 3.00835 D21 -0.02559 -0.00063 -0.01895 0.00967 -0.00922 -0.03482 D22 1.23313 0.00001 -0.00433 -0.02810 -0.03042 1.20271 D23 -1.77911 -0.00027 0.00747 -0.05590 -0.04863 -1.82774 D24 -0.61151 -0.00394 -0.13767 -0.06798 -0.19738 -0.80889 D25 2.65943 -0.00422 -0.12588 -0.09578 -0.21558 2.44385 D26 -3.13823 -0.00104 -0.03087 -0.03056 -0.05916 3.08580 D27 0.13271 -0.00132 -0.01907 -0.05836 -0.07736 0.05535 D28 1.08852 -0.00162 -0.03452 -0.01663 -0.04896 1.03957 D29 -3.13169 -0.00177 -0.01227 -0.03680 -0.04675 3.10474 D30 -0.66434 -0.00346 -0.09973 -0.06086 -0.15500 -0.81934 D31 -1.93055 -0.00119 -0.03245 -0.04520 -0.07777 -2.00832 D32 0.13242 -0.00133 -0.01020 -0.06536 -0.07557 0.05685 D33 2.59977 -0.00303 -0.09766 -0.08942 -0.18382 2.41595 D34 -1.10678 0.00133 0.02066 0.01460 0.03274 -1.07404 D35 1.92458 0.00190 0.02664 0.04461 0.07116 1.99574 D36 0.67702 0.00255 0.09482 0.04262 0.13103 0.80804 D37 -2.57481 0.00311 0.10079 0.07263 0.16945 -2.40536 D38 3.13745 0.00073 0.01017 0.01470 0.02292 -3.12282 D39 -0.11438 0.00129 0.01615 0.04471 0.06134 -0.05304 D40 -0.04885 0.00088 0.01967 0.02010 0.04070 -0.00814 D41 -3.07706 0.00000 0.01476 -0.01284 0.00061 -3.07645 D42 2.95736 0.00145 0.00610 0.05121 0.06016 3.01753 D43 -0.07085 0.00057 0.00119 0.01826 0.02007 -0.05078 D44 -0.10421 0.00044 -0.00641 0.02481 0.01926 -0.08494 D45 3.04432 0.00084 0.00261 0.03494 0.03842 3.08274 D46 -3.10231 0.00008 0.00850 -0.00602 0.00161 -3.10070 D47 0.04622 0.00048 0.01752 0.00411 0.02077 0.06699 D48 -3.06218 -0.00080 -0.01680 -0.02491 -0.04290 -3.10508 D49 0.10952 -0.00084 -0.00540 -0.03287 -0.03947 0.07005 D50 -0.04361 -0.00002 -0.01129 0.00970 -0.00040 -0.04401 D51 3.12808 -0.00006 0.00011 0.00173 0.00304 3.13112 Item Value Threshold Converged? Maximum Force 0.025762 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.442799 0.001800 NO RMS Displacement 0.114073 0.001200 NO Predicted change in Energy=-9.930631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.527371 0.618749 3.010977 2 16 0 3.475559 -0.162452 2.423100 3 8 0 3.514638 -1.706050 2.090345 4 6 0 4.618420 -1.488508 -0.059928 5 1 0 5.459507 -2.088616 -0.381455 6 6 0 3.478328 -2.134027 0.611524 7 1 0 3.532820 -3.227674 0.727606 8 6 0 4.576486 -0.132509 -0.088532 9 1 0 5.398049 0.492089 -0.440070 10 6 0 3.398306 0.503736 0.502689 11 1 0 3.420510 1.602445 0.491783 12 6 0 2.147526 -1.598259 0.133774 13 6 0 2.118216 -0.109027 0.071135 14 6 0 1.097358 -2.401609 -0.066430 15 1 0 1.141661 -3.479717 0.021739 16 6 0 1.037772 0.617158 -0.250892 17 1 0 0.088030 0.188525 -0.535774 18 1 0 0.117602 -2.042278 -0.357044 19 1 0 1.034269 1.697600 -0.281681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.436031 0.000000 3 O 2.697755 1.579540 0.000000 4 C 3.725491 3.038089 2.426795 0.000000 5 H 4.439290 3.938487 3.168385 1.082097 0.000000 6 C 3.799426 2.677484 1.539933 1.472193 2.216560 7 H 4.582345 3.503364 2.042726 2.196232 2.497917 8 C 3.189633 2.742487 2.889820 1.356949 2.166076 9 H 3.561439 3.510290 3.844744 2.162197 2.582102 10 C 2.753093 2.034146 2.723479 2.402968 3.427907 11 H 2.922180 2.616845 3.675649 3.360560 4.306272 12 C 4.342474 3.011017 2.389306 2.480904 3.387496 13 C 3.869930 2.716058 2.928768 2.858525 3.909966 14 C 5.509808 4.106996 3.313415 3.637537 4.384695 15 H 6.098852 4.713582 3.613315 4.007423 4.554286 16 C 4.776724 3.701463 4.124749 4.158286 5.185557 17 H 5.698446 4.511482 4.714611 4.854205 5.836261 18 H 6.153916 4.747506 4.200311 4.544480 5.342161 19 H 4.920089 4.090908 4.833588 4.800688 5.824785 6 7 8 9 10 6 C 0.000000 7 H 1.101139 0.000000 8 C 2.387908 3.366804 0.000000 9 H 3.418723 4.321942 1.090260 0.000000 10 C 2.641220 3.740602 1.463714 2.210860 0.000000 11 H 3.738837 4.837176 2.164049 2.451918 1.098987 12 C 1.512060 2.219610 2.845644 3.907014 2.473648 13 C 2.498509 3.486835 2.463561 3.373422 1.483357 14 C 2.490028 2.691533 4.153750 5.197023 3.749572 15 H 2.760207 2.505876 4.797289 5.839979 4.603440 16 C 3.777446 4.686732 3.620892 4.366171 2.480499 17 H 4.266692 5.013295 4.522093 5.319550 3.483632 18 H 3.498717 3.774300 4.858082 5.857732 4.240795 19 H 4.631696 5.614245 3.991730 4.530003 2.762105 11 12 13 14 15 11 H 0.000000 12 C 3.463115 0.000000 13 C 2.191358 1.490837 0.000000 14 C 4.662734 1.337276 2.513366 0.000000 15 H 5.589496 2.136399 3.509651 1.082614 0.000000 16 C 2.683244 2.507508 1.341047 3.024985 4.107251 17 H 3.763039 2.807564 2.139750 2.819189 3.857066 18 H 4.991364 2.135098 2.814827 1.083281 1.805105 19 H 2.510269 3.503517 2.136194 4.105342 5.187312 16 17 18 19 16 C 0.000000 17 H 1.080228 0.000000 18 H 2.816128 2.238147 0.000000 19 H 1.080886 1.799233 3.851317 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 8 0 -2.711626 -0.527530 0.467485 2 16 0 -1.340534 -0.277087 0.813270 3 8 0 -0.632432 1.130800 0.920007 4 6 0 -0.126375 1.355751 -1.442754 5 1 0 -0.307576 2.248462 -2.026850 6 6 0 0.468500 1.472243 -0.101148 7 1 0 0.730276 2.488427 0.232545 8 6 0 -0.541360 0.109048 -1.781620 9 1 0 -1.107567 -0.116557 -2.685600 10 6 0 -0.306396 -0.953366 -0.802576 11 1 0 -0.689626 -1.939493 -1.100000 12 6 0 1.516401 0.413955 0.160117 13 6 0 1.068566 -0.948810 -0.245974 14 6 0 2.650187 0.693255 0.811903 15 1 0 2.931335 1.690469 1.125867 16 6 0 1.778659 -2.070430 -0.055861 17 1 0 2.767734 -2.089862 0.378012 18 1 0 3.395217 -0.052791 1.060584 19 1 0 1.432125 -3.051300 -0.349328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5736845 0.9759831 0.8815402 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2377686546 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997622 0.063023 0.024025 -0.014179 Ang= 7.90 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) = -0.211527455228E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9994 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 8 0.009826324 0.000425538 0.000785185 2 16 -0.014121685 0.030448371 -0.012429435 3 8 0.002484885 -0.023369571 -0.027964355 4 6 0.008528382 0.010375775 0.001693032 5 1 -0.001206741 0.000441916 -0.001891139 6 6 -0.001576378 -0.005574286 0.021218909 7 1 0.000001527 -0.002492503 -0.001262753 8 6 0.007288793 -0.007335299 0.000851461 9 1 -0.002203170 -0.001158828 -0.000921599 10 6 0.003111178 0.000212341 0.015799519 11 1 -0.000800295 -0.000387339 0.002466875 12 6 -0.008955300 0.001554123 0.003938645 13 6 -0.010025381 -0.002213388 0.001583630 14 6 0.002405922 0.001659840 -0.003571331 15 1 0.000111107 0.000922792 0.000517127 16 6 0.003354365 -0.002492179 -0.001664275 17 1 0.000692854 -0.000192533 0.000231937 18 1 0.000896104 -0.000100361 -0.000011299 19 1 0.000187510 -0.000724408 0.000629866 ------------------------------------------------------------------- Cartesian Forces: Max 0.030448371 RMS 0.008402956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022910030 RMS 0.004214489 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.14D-02 DEPred=-9.93D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 2.4000D+00 2.1840D+00 Trust test= 1.15D+00 RLast= 7.28D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01358 0.01456 0.01653 0.01907 Eigenvalues --- 0.02281 0.02785 0.02835 0.02837 0.02842 Eigenvalues --- 0.02849 0.03661 0.04951 0.05113 0.06721 Eigenvalues --- 0.07961 0.09238 0.11903 0.12461 0.14634 Eigenvalues --- 0.15496 0.15776 0.15996 0.16000 0.16001 Eigenvalues --- 0.16012 0.16148 0.19847 0.21209 0.24380 Eigenvalues --- 0.24855 0.25077 0.26632 0.28948 0.30224 Eigenvalues --- 0.34489 0.34781 0.34947 0.35028 0.35887 Eigenvalues --- 0.36013 0.36031 0.36052 0.37659 0.43715 Eigenvalues --- 0.50868 0.52928 0.56413 0.70332 0.75902 Eigenvalues --- 1.19204 RFO step: Lambda=-6.67326439D-03 EMin= 8.64139462D-03 Quartic linear search produced a step of 0.35323. Iteration 1 RMS(Cart)= 0.06624969 RMS(Int)= 0.00336436 Iteration 2 RMS(Cart)= 0.00381926 RMS(Int)= 0.00141905 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00141905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71370 0.00775 -0.00512 0.00544 0.00032 2.71403 R2 2.98490 0.02291 0.00500 0.03247 0.03532 3.02022 R3 3.84398 -0.02002 -0.01445 -0.07236 -0.08733 3.75665 R4 2.91005 -0.02108 -0.05325 -0.07565 -0.12970 2.78035 R5 2.04487 -0.00062 -0.00108 -0.00138 -0.00246 2.04240 R6 2.78204 0.00797 0.00514 0.04147 0.04687 2.82891 R7 2.56426 -0.00509 -0.00442 -0.00751 -0.01066 2.55360 R8 2.08085 0.00234 0.00584 0.00933 0.01517 2.09603 R9 2.85738 0.00558 0.00401 0.01136 0.01559 2.87297 R10 2.06029 -0.00203 -0.00066 -0.00507 -0.00573 2.05456 R11 2.76602 0.00589 0.00668 0.02992 0.03742 2.80344 R12 2.07678 -0.00043 0.00257 -0.00043 0.00214 2.07893 R13 2.80314 0.00728 -0.00104 0.01375 0.01315 2.81629 R14 2.81727 -0.00034 0.00072 0.00238 0.00398 2.82126 R15 2.52708 -0.00371 -0.00135 -0.00414 -0.00549 2.52159 R16 2.53421 -0.00507 0.00088 -0.00607 -0.00519 2.52902 R17 2.04584 -0.00087 0.00077 -0.00192 -0.00115 2.04469 R18 2.04710 -0.00084 0.00093 -0.00171 -0.00078 2.04633 R19 2.04134 -0.00059 0.00029 -0.00106 -0.00078 2.04056 R20 2.04258 -0.00074 0.00041 -0.00159 -0.00118 2.04140 A1 2.21397 -0.00322 -0.04111 -0.05330 -0.09449 2.11948 A2 1.80919 -0.00031 0.00630 -0.00644 -0.00271 1.80648 A3 1.69321 -0.00220 -0.00107 -0.00857 -0.01243 1.68077 A4 2.06385 0.00184 -0.00545 0.01989 0.01383 2.07768 A5 2.08781 0.00012 0.00207 0.00194 0.00476 2.09257 A6 2.17967 -0.00074 0.00499 0.00369 0.00953 2.18920 A7 2.00849 0.00083 -0.00602 -0.00127 -0.00988 1.99861 A8 1.87326 -0.00298 0.04321 -0.00594 0.04019 1.91345 A9 1.74531 0.00258 -0.02711 0.02925 0.00101 1.74631 A10 1.79846 -0.00058 0.03693 -0.00070 0.03869 1.83714 A11 2.03225 0.00042 -0.00339 -0.00549 -0.00949 2.02276 A12 1.96288 0.00003 -0.03438 -0.00468 -0.04542 1.91746 A13 2.01394 0.00028 0.00197 -0.00703 -0.00618 2.00776 A14 2.16036 -0.00077 0.00559 0.00532 0.01171 2.17207 A15 2.03838 0.00168 -0.00835 -0.00314 -0.01355 2.02484 A16 2.08032 -0.00081 0.00375 -0.00017 0.00427 2.08459 A17 1.78074 0.00015 0.02357 0.00179 0.02758 1.80832 A18 1.91349 -0.00181 -0.01156 -0.01246 -0.02583 1.88765 A19 1.74381 0.00031 0.02915 0.00861 0.04050 1.78430 A20 1.99797 0.00060 0.00013 0.00147 0.00183 1.99980 A21 1.97964 -0.00080 -0.02964 -0.00248 -0.03685 1.94279 A22 2.01256 0.00122 -0.00123 0.00281 0.00164 2.01420 A23 1.96549 0.00019 -0.01009 -0.00360 -0.01617 1.94932 A24 2.12423 0.00089 0.00672 0.00561 0.01305 2.13727 A25 2.18751 -0.00089 0.00409 0.00186 0.00684 2.19435 A26 1.96433 0.00081 -0.00370 0.00381 -0.00229 1.96204 A27 2.14294 0.00075 0.00459 0.00206 0.00729 2.15023 A28 2.17348 -0.00146 0.00028 -0.00389 -0.00294 2.17054 A29 2.15785 -0.00024 0.00039 -0.00129 -0.00093 2.15692 A30 2.15454 -0.00010 -0.00047 -0.00015 -0.00063 2.15390 A31 1.97054 0.00034 0.00000 0.00168 0.00166 1.97220 A32 2.16134 -0.00040 0.00051 -0.00181 -0.00132 2.16002 A33 2.15404 -0.00014 0.00109 -0.00070 0.00038 2.15442 A34 1.96739 0.00055 -0.00163 0.00281 0.00117 1.96855 D1 -1.97577 0.00269 0.03081 0.06031 0.08886 -1.88691 D2 -0.00485 -0.00108 0.01755 0.02032 0.03868 0.03383 D3 1.31881 -0.00375 -0.04544 -0.08251 -0.12824 1.19057 D4 -0.80561 -0.00367 -0.05343 -0.07934 -0.13296 -0.93857 D5 -2.92695 -0.00446 -0.06271 -0.08180 -0.14465 -3.07161 D6 -0.96187 0.00082 -0.00216 -0.01816 -0.02021 -0.98208 D7 -3.08629 0.00090 -0.01015 -0.01499 -0.02494 -3.11123 D8 1.07555 0.00011 -0.01943 -0.01745 -0.03662 1.03893 D9 1.00014 -0.00028 -0.02055 -0.02141 -0.04087 0.95927 D10 3.12792 0.00022 -0.01821 -0.01600 -0.03431 3.09361 D11 -1.07493 0.00127 -0.01209 -0.01317 -0.02729 -1.10222 D12 1.90718 0.00225 0.02001 0.04695 0.06761 1.97479 D13 -0.03005 0.00080 0.02686 0.01761 0.04504 0.01499 D14 -2.41014 -0.00015 0.07453 0.04029 0.11261 -2.29753 D15 -1.11188 0.00053 0.01149 0.00987 0.02112 -1.09076 D16 -3.04911 -0.00092 0.01835 -0.01947 -0.00146 -3.05057 D17 0.85398 -0.00187 0.06601 0.00321 0.06612 0.92010 D18 -0.00335 0.00012 -0.00145 -0.00569 -0.00705 -0.01040 D19 -3.04651 -0.00108 -0.01194 -0.02962 -0.04251 -3.08903 D20 3.00835 0.00202 0.00723 0.03344 0.04193 3.05028 D21 -0.03482 0.00082 -0.00326 0.00952 0.00647 -0.02834 D22 1.20271 -0.00162 -0.01075 -0.02445 -0.03455 1.16816 D23 -1.82774 -0.00330 -0.01718 -0.06050 -0.07765 -1.90539 D24 -0.80889 0.00219 -0.06972 -0.01498 -0.08175 -0.89063 D25 2.44385 0.00052 -0.07615 -0.05103 -0.12485 2.31900 D26 3.08580 0.00119 -0.02090 0.00676 -0.01350 3.07230 D27 0.05535 -0.00048 -0.02733 -0.02929 -0.05660 -0.00125 D28 1.03957 0.00149 -0.01729 0.00107 -0.01508 1.02448 D29 3.10474 -0.00030 -0.01651 -0.01205 -0.02778 3.07696 D30 -0.81934 0.00134 -0.05475 -0.00884 -0.06166 -0.88100 D31 -2.00832 0.00035 -0.02747 -0.02204 -0.04917 -2.05749 D32 0.05685 -0.00145 -0.02669 -0.03516 -0.06187 -0.00502 D33 2.41595 0.00020 -0.06493 -0.03195 -0.09574 2.32021 D34 -1.07404 -0.00175 0.01156 -0.00700 0.00367 -1.07037 D35 1.99574 -0.00037 0.02514 0.02205 0.04730 2.04305 D36 0.80804 -0.00168 0.04628 -0.00136 0.04253 0.85057 D37 -2.40536 -0.00030 0.05986 0.02769 0.08616 -2.31920 D38 -3.12282 -0.00032 0.00809 0.00123 0.00824 -3.11458 D39 -0.05304 0.00106 0.02167 0.03027 0.05187 -0.00117 D40 -0.00814 -0.00015 0.01438 0.01480 0.02949 0.02135 D41 -3.07645 -0.00167 0.00022 -0.01514 -0.01524 -3.09168 D42 3.01753 0.00173 0.02125 0.05266 0.07468 3.09221 D43 -0.05078 0.00021 0.00709 0.02272 0.02996 -0.02082 D44 -0.08494 0.00145 0.00680 0.03414 0.04155 -0.04340 D45 3.08274 0.00121 0.01357 0.02175 0.03592 3.11866 D46 -3.10070 -0.00054 0.00057 -0.00636 -0.00639 -3.10709 D47 0.06699 -0.00078 0.00734 -0.01875 -0.01202 0.05497 D48 -3.10508 -0.00082 -0.01515 -0.01565 -0.03131 -3.13639 D49 0.07005 -0.00128 -0.01394 -0.02754 -0.04199 0.02806 D50 -0.04401 0.00084 -0.00014 0.01728 0.01765 -0.02636 D51 3.13112 0.00038 0.00107 0.00539 0.00697 3.13810 Item Value Threshold Converged? Maximum Force 0.022910 0.000450 NO RMS Force 0.004214 0.000300 NO Maximum Displacement 0.298214 0.001800 NO RMS Displacement 0.066428 0.001200 NO Predicted change in Energy=-5.291063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.685179 0.539523 2.944833 2 16 0 3.507233 -0.117002 2.450774 3 8 0 3.501985 -1.680000 2.117076 4 6 0 4.591990 -1.479271 -0.041017 5 1 0 5.391391 -2.095089 -0.428111 6 6 0 3.461336 -2.109925 0.710579 7 1 0 3.520979 -3.209617 0.842393 8 6 0 4.548894 -0.129536 -0.089958 9 1 0 5.327069 0.495425 -0.521154 10 6 0 3.382329 0.508502 0.567953 11 1 0 3.403168 1.608424 0.570067 12 6 0 2.134579 -1.597320 0.173642 13 6 0 2.102192 -0.105866 0.115362 14 6 0 1.118006 -2.410764 -0.118637 15 1 0 1.170491 -3.488239 -0.034816 16 6 0 1.038929 0.612311 -0.265087 17 1 0 0.105791 0.176844 -0.590088 18 1 0 0.159894 -2.060847 -0.482211 19 1 0 1.030993 1.692021 -0.298733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.436202 0.000000 3 O 2.647907 1.598232 0.000000 4 C 3.605484 3.039983 2.426060 0.000000 5 H 4.337819 3.968735 3.196894 1.080794 0.000000 6 C 3.675494 2.646153 1.471299 1.496997 2.240970 7 H 4.453276 3.485878 1.991207 2.218463 2.520872 8 C 3.110654 2.746003 2.893259 1.351309 2.165074 9 H 3.525199 3.538252 3.876036 2.161087 2.592983 10 C 2.710708 1.987932 2.683960 2.405279 3.436155 11 H 2.902690 2.554404 3.635482 3.364607 4.320347 12 C 4.330261 3.043165 2.377724 2.469592 3.349135 13 C 3.885132 2.725511 2.905886 2.847770 3.882165 14 C 5.551014 4.191852 3.348998 3.597536 4.296189 15 H 6.119984 4.796224 3.651881 3.967700 4.462235 16 C 4.858397 3.741700 4.122625 4.129064 5.128403 17 H 5.796378 4.571979 4.723425 4.813541 5.755475 18 H 6.243778 4.856502 4.250990 4.491810 5.231889 19 H 5.020163 4.118751 4.828297 4.775375 5.776852 6 7 8 9 10 6 C 0.000000 7 H 1.109169 0.000000 8 C 2.396994 3.378281 0.000000 9 H 3.433070 4.341493 1.087227 0.000000 10 C 2.623498 3.730812 1.483514 2.228976 0.000000 11 H 3.721457 4.827169 2.183764 2.476070 1.100121 12 C 1.520311 2.229088 2.837744 3.879989 2.479284 13 C 2.493553 3.489241 2.455416 3.341636 1.490315 14 C 2.503856 2.708510 4.120172 5.130708 3.757749 15 H 2.775488 2.524266 4.764193 5.777823 4.607548 16 C 3.772339 4.689800 3.591777 4.297368 2.489228 17 H 4.263886 5.018330 4.481648 5.231442 3.490954 18 H 3.510651 3.790929 4.811148 5.765044 4.253057 19 H 4.623858 5.615003 3.967025 4.465151 2.771397 11 12 13 14 15 11 H 0.000000 12 C 3.470341 0.000000 13 C 2.199565 1.492944 0.000000 14 C 4.674414 1.334368 2.517128 0.000000 15 H 5.597026 2.132720 3.511562 1.082004 0.000000 16 C 2.698027 2.505076 1.338301 3.027653 4.109117 17 H 3.777311 2.801236 2.136166 2.818255 3.856779 18 H 5.008959 2.131756 2.819853 1.082870 1.805247 19 H 2.527651 3.501544 2.133387 4.107658 5.188854 16 17 18 19 16 C 0.000000 17 H 1.079817 0.000000 18 H 2.822343 2.240943 0.000000 19 H 1.080263 1.799069 3.857006 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 8 0 -2.727015 -0.419985 0.373181 2 16 0 -1.369260 -0.289201 0.822705 3 8 0 -0.646546 1.134760 0.888763 4 6 0 -0.132731 1.265200 -1.478671 5 1 0 -0.255502 2.121295 -2.126856 6 6 0 0.403169 1.449195 -0.093046 7 1 0 0.637272 2.492687 0.201194 8 6 0 -0.512039 0.001325 -1.769842 9 1 0 -0.997078 -0.297342 -2.695908 10 6 0 -0.306072 -1.003163 -0.697743 11 1 0 -0.681099 -2.009683 -0.935520 12 6 0 1.511621 0.442474 0.169998 13 6 0 1.084329 -0.948467 -0.164048 14 6 0 2.679970 0.789399 0.713267 15 1 0 2.941942 1.807382 0.969812 16 6 0 1.841122 -2.036429 0.022101 17 1 0 2.847526 -2.007735 0.412398 18 1 0 3.471911 0.082230 0.926219 19 1 0 1.515458 -3.037026 -0.222272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6200194 0.9699644 0.8740814 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8018007530 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.021958 0.003466 -0.005783 Ang= 2.63 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) = -0.274554753153E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9992 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 8 0.012905360 0.003140059 0.004082713 2 16 -0.014644619 0.030298174 -0.014674649 3 8 0.001893273 -0.021958457 -0.008779449 4 6 0.001953472 0.006486168 0.004370520 5 1 -0.001526478 0.000034947 -0.000417325 6 6 0.002158234 -0.010483133 0.001171515 7 1 0.000203539 -0.000865800 -0.003807198 8 6 0.001414883 -0.004436225 0.003254031 9 1 -0.001943751 -0.000382056 0.000057463 10 6 0.005138156 -0.001436850 0.013164682 11 1 -0.000455842 -0.000671819 -0.000183151 12 6 -0.004937580 0.004082234 0.003057357 13 6 -0.006596085 -0.003816008 0.000394233 14 6 0.001516095 0.000888124 -0.002427439 15 1 0.000065020 0.000532496 0.000212318 16 6 0.002120167 -0.000755261 -0.000401904 17 1 0.000140838 -0.000248220 0.000324446 18 1 0.000479608 -0.000154278 0.000334102 19 1 0.000115708 -0.000254095 0.000267734 ------------------------------------------------------------------- Cartesian Forces: Max 0.030298174 RMS 0.006837632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024818630 RMS 0.003628592 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.30D-03 DEPred=-5.29D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 3.6731D+00 1.4377D+00 Trust test= 1.19D+00 RLast= 4.79D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00901 0.01339 0.01443 0.01649 0.01935 Eigenvalues --- 0.02287 0.02820 0.02835 0.02837 0.02841 Eigenvalues --- 0.02860 0.04016 0.05217 0.05493 0.06680 Eigenvalues --- 0.07810 0.08746 0.11503 0.12013 0.14518 Eigenvalues --- 0.15098 0.15909 0.15999 0.15999 0.16001 Eigenvalues --- 0.16019 0.16196 0.18589 0.20969 0.22315 Eigenvalues --- 0.24497 0.24969 0.25475 0.28059 0.32447 Eigenvalues --- 0.34473 0.34768 0.34957 0.35026 0.35976 Eigenvalues --- 0.36013 0.36035 0.36057 0.37474 0.43478 Eigenvalues --- 0.49643 0.51068 0.56413 0.68486 0.71836 Eigenvalues --- 1.18886 RFO step: Lambda=-4.51259629D-03 EMin= 9.00762431D-03 Quartic linear search produced a step of 0.47138. Iteration 1 RMS(Cart)= 0.04380135 RMS(Int)= 0.00174059 Iteration 2 RMS(Cart)= 0.00205477 RMS(Int)= 0.00039889 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00039889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71403 0.01342 0.00015 0.01463 0.01479 2.72882 R2 3.02022 0.02482 0.01665 0.04425 0.06065 3.08087 R3 3.75665 -0.01699 -0.04117 -0.06758 -0.10863 3.64801 R4 2.78035 -0.00351 -0.06114 -0.00127 -0.06264 2.71771 R5 2.04240 -0.00100 -0.00116 -0.00372 -0.00488 2.03752 R6 2.82891 -0.00044 0.02209 -0.00500 0.01726 2.84617 R7 2.55360 -0.00247 -0.00502 -0.00979 -0.01462 2.53899 R8 2.09603 0.00042 0.00715 0.00210 0.00926 2.10528 R9 2.87297 0.00382 0.00735 0.01018 0.01746 2.89044 R10 2.05456 -0.00163 -0.00270 -0.00546 -0.00816 2.04640 R11 2.80344 -0.00041 0.01764 -0.00568 0.01197 2.81540 R12 2.07893 -0.00068 0.00101 -0.00125 -0.00024 2.07869 R13 2.81629 0.00514 0.00620 0.01190 0.01816 2.83445 R14 2.82126 -0.00061 0.00188 -0.00475 -0.00287 2.81839 R15 2.52159 -0.00193 -0.00259 -0.00136 -0.00395 2.51764 R16 2.52902 -0.00262 -0.00245 -0.00124 -0.00368 2.52534 R17 2.04469 -0.00051 -0.00054 -0.00130 -0.00184 2.04285 R18 2.04633 -0.00059 -0.00037 -0.00156 -0.00192 2.04440 R19 2.04056 -0.00012 -0.00037 0.00027 -0.00009 2.04046 R20 2.04140 -0.00026 -0.00056 -0.00023 -0.00079 2.04062 A1 2.11948 -0.00252 -0.04454 -0.03425 -0.07933 2.04015 A2 1.80648 0.00083 -0.00128 0.00522 0.00211 1.80860 A3 1.68077 -0.00049 -0.00586 0.00052 -0.00607 1.67471 A4 2.07768 -0.00249 0.00652 0.00852 0.01479 2.09247 A5 2.09257 -0.00136 0.00224 -0.01035 -0.00859 2.08398 A6 2.18920 -0.00027 0.00449 0.00034 0.00435 2.19355 A7 1.99861 0.00179 -0.00466 0.01177 0.00660 2.00521 A8 1.91345 -0.00344 0.01895 -0.03278 -0.01336 1.90009 A9 1.74631 0.00341 0.00048 0.05518 0.05570 1.80202 A10 1.83714 -0.00106 0.01824 -0.01852 -0.00048 1.83666 A11 2.02276 0.00045 -0.00447 -0.00690 -0.01212 2.01064 A12 1.91746 -0.00025 -0.02141 0.00513 -0.01718 1.90029 A13 2.00776 0.00066 -0.00291 -0.00269 -0.00663 2.00113 A14 2.17207 -0.00046 0.00552 0.00063 0.00600 2.17807 A15 2.02484 0.00264 -0.00639 0.01090 0.00408 2.02892 A16 2.08459 -0.00209 0.00201 -0.01058 -0.00874 2.07586 A17 1.80832 0.00013 0.01300 -0.01560 -0.00242 1.80590 A18 1.88765 -0.00232 -0.01218 0.00686 -0.00565 1.88201 A19 1.78430 0.00184 0.01909 0.00005 0.01992 1.80422 A20 1.99980 0.00096 0.00086 0.00146 0.00246 2.00226 A21 1.94279 -0.00151 -0.01737 0.00692 -0.01114 1.93165 A22 2.01420 0.00084 0.00077 -0.00161 -0.00095 2.01326 A23 1.94932 0.00115 -0.00762 0.00869 0.00038 1.94970 A24 2.13727 -0.00029 0.00615 -0.00288 0.00283 2.14011 A25 2.19435 -0.00074 0.00322 -0.00395 -0.00116 2.19319 A26 1.96204 0.00100 -0.00108 0.00621 0.00466 1.96670 A27 2.15023 -0.00063 0.00344 -0.00408 -0.00103 2.14920 A28 2.17054 -0.00032 -0.00138 -0.00157 -0.00334 2.16720 A29 2.15692 -0.00021 -0.00044 -0.00129 -0.00174 2.15518 A30 2.15390 0.00008 -0.00030 0.00106 0.00075 2.15465 A31 1.97220 0.00013 0.00078 0.00036 0.00112 1.97332 A32 2.16002 -0.00031 -0.00062 -0.00176 -0.00241 2.15761 A33 2.15442 -0.00004 0.00018 0.00034 0.00048 2.15490 A34 1.96855 0.00035 0.00055 0.00158 0.00210 1.97065 D1 -1.88691 -0.00001 0.04189 0.01780 0.05812 -1.82879 D2 0.03383 -0.00019 0.01823 0.01285 0.03226 0.06610 D3 1.19057 -0.00201 -0.06045 -0.04569 -0.10620 1.08437 D4 -0.93857 -0.00206 -0.06268 -0.04236 -0.10501 -1.04358 D5 -3.07161 -0.00292 -0.06819 -0.04371 -0.11177 3.09981 D6 -0.98208 0.00062 -0.00953 -0.01076 -0.02012 -1.00220 D7 -3.11123 0.00057 -0.01175 -0.00743 -0.01893 -3.13016 D8 1.03893 -0.00029 -0.01726 -0.00878 -0.02569 1.01324 D9 0.95927 -0.00113 -0.01927 -0.01911 -0.03842 0.92086 D10 3.09361 -0.00028 -0.01617 -0.01183 -0.02827 3.06534 D11 -1.10222 0.00147 -0.01286 0.00144 -0.01161 -1.11384 D12 1.97479 0.00230 0.03187 0.03301 0.06494 2.03974 D13 0.01499 0.00006 0.02123 -0.01027 0.01115 0.02614 D14 -2.29753 -0.00107 0.05308 -0.00498 0.04766 -2.24987 D15 -1.09076 0.00010 0.00995 0.00906 0.01908 -1.07169 D16 -3.05057 -0.00214 -0.00069 -0.03422 -0.03471 -3.08528 D17 0.92010 -0.00327 0.03117 -0.02893 0.00180 0.92189 D18 -0.01040 0.00047 -0.00332 -0.00082 -0.00406 -0.01446 D19 -3.08903 -0.00116 -0.02004 -0.01824 -0.03855 -3.12757 D20 3.05028 0.00277 0.01977 0.02417 0.04450 3.09478 D21 -0.02834 0.00114 0.00305 0.00675 0.01001 -0.01834 D22 1.16816 -0.00129 -0.01629 -0.02531 -0.04156 1.12660 D23 -1.90539 -0.00314 -0.03660 -0.05339 -0.08994 -1.99533 D24 -0.89063 0.00346 -0.03853 0.02089 -0.01733 -0.90796 D25 2.31900 0.00161 -0.05885 -0.00718 -0.06571 2.25330 D26 3.07230 0.00245 -0.00636 0.02835 0.02175 3.09405 D27 -0.00125 0.00060 -0.02668 0.00027 -0.02662 -0.02788 D28 1.02448 0.00346 -0.00711 0.01711 0.01031 1.03479 D29 3.07696 0.00122 -0.01310 0.01615 0.00316 3.08012 D30 -0.88100 0.00188 -0.02906 0.02209 -0.00684 -0.88784 D31 -2.05749 0.00187 -0.02318 0.00024 -0.02259 -2.08008 D32 -0.00502 -0.00037 -0.02916 -0.00072 -0.02974 -0.03475 D33 2.32021 0.00029 -0.04513 0.00522 -0.03974 2.28047 D34 -1.07037 -0.00331 0.00173 -0.01751 -0.01568 -1.08604 D35 2.04305 -0.00172 0.02230 0.00334 0.02593 2.06898 D36 0.85057 -0.00282 0.02005 -0.03262 -0.01289 0.83768 D37 -2.31920 -0.00123 0.04061 -0.01178 0.02872 -2.29048 D38 -3.11458 -0.00211 0.00388 -0.02505 -0.02131 -3.13589 D39 -0.00117 -0.00052 0.02445 -0.00420 0.02030 0.01914 D40 0.02135 -0.00053 0.01390 0.00973 0.02384 0.04519 D41 -3.09168 -0.00213 -0.00718 -0.01136 -0.01832 -3.11000 D42 3.09221 0.00142 0.03520 0.03899 0.07418 -3.11679 D43 -0.02082 -0.00018 0.01412 0.01790 0.03202 0.01120 D44 -0.04340 0.00128 0.01958 0.01860 0.03827 -0.00513 D45 3.11866 0.00098 0.01693 0.00985 0.02687 -3.13766 D46 -3.10709 -0.00092 -0.00301 -0.01405 -0.01715 -3.12423 D47 0.05497 -0.00122 -0.00566 -0.02280 -0.02855 0.02642 D48 -3.13639 -0.00069 -0.01476 -0.00496 -0.01971 3.12708 D49 0.02806 -0.00108 -0.01979 -0.01422 -0.03401 -0.00596 D50 -0.02636 0.00112 0.00832 0.01851 0.02682 0.00047 D51 3.13810 0.00072 0.00329 0.00924 0.01252 -3.13257 Item Value Threshold Converged? Maximum Force 0.024819 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.212656 0.001800 NO RMS Displacement 0.043502 0.001200 NO Predicted change in Energy=-3.518519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.797711 0.498662 2.859945 2 16 0 3.530704 -0.052429 2.440178 3 8 0 3.490109 -1.651560 2.125369 4 6 0 4.579971 -1.476514 -0.000460 5 1 0 5.354293 -2.100278 -0.417450 6 6 0 3.449121 -2.113161 0.763926 7 1 0 3.511069 -3.220638 0.867863 8 6 0 4.535075 -0.135191 -0.063934 9 1 0 5.285802 0.486592 -0.535619 10 6 0 3.373377 0.517474 0.602495 11 1 0 3.392969 1.617200 0.588031 12 6 0 2.121946 -1.597991 0.204695 13 6 0 2.085785 -0.107854 0.154340 14 6 0 1.132093 -2.411704 -0.160025 15 1 0 1.190829 -3.489126 -0.094160 16 6 0 1.032870 0.603875 -0.258752 17 1 0 0.107071 0.161588 -0.595168 18 1 0 0.189673 -2.062316 -0.560246 19 1 0 1.021961 1.682947 -0.298163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.444027 0.000000 3 O 2.621618 1.630329 0.000000 4 C 3.482908 3.014248 2.395327 0.000000 5 H 4.219668 3.960455 3.184724 1.078211 0.000000 6 C 3.610209 2.657647 1.438152 1.506130 2.241763 7 H 4.411013 3.536963 2.010912 2.222275 2.510919 8 C 3.003300 2.699293 2.860835 1.343575 2.158162 9 H 3.430486 3.496610 3.857081 2.153690 2.590474 10 C 2.669300 1.930446 2.652825 2.407366 3.437578 11 H 2.895862 2.497414 3.613535 3.365466 4.321739 12 C 4.313471 3.061167 2.358755 2.469561 3.329779 13 C 3.878492 2.704795 2.870559 2.849238 3.870380 14 C 5.570207 4.252125 3.370620 3.576018 4.241489 15 H 6.135046 4.869165 3.686413 3.942800 4.400892 16 C 4.889926 3.735523 4.099884 4.120275 5.100229 17 H 5.835541 4.580436 4.704655 4.800405 5.716727 18 H 6.284134 4.919825 4.274825 4.464442 5.166734 19 H 5.062852 4.099248 4.804602 4.767626 5.752924 6 7 8 9 10 6 C 0.000000 7 H 1.114067 0.000000 8 C 2.403542 3.381837 0.000000 9 H 3.438158 4.343155 1.082909 0.000000 10 C 2.636672 3.750048 1.489846 2.225674 0.000000 11 H 3.734927 4.847363 2.190967 2.474607 1.099995 12 C 1.529553 2.236613 2.834632 3.860510 2.489883 13 C 2.500307 3.497138 2.459149 3.327089 1.499924 14 C 2.512256 2.714858 4.095368 5.078828 3.766282 15 H 2.780193 2.526081 4.736431 5.724511 4.615375 16 C 3.777092 4.694426 3.584637 4.263549 2.495434 17 H 4.265081 5.016684 4.469621 5.189261 3.497115 18 H 3.518525 3.796429 4.779400 5.698076 4.259490 19 H 4.629209 5.621426 3.962633 4.434861 2.774648 11 12 13 14 15 11 H 0.000000 12 C 3.478491 0.000000 13 C 2.207403 1.491426 0.000000 14 C 4.680087 1.332276 2.513181 0.000000 15 H 5.602622 2.129010 3.506522 1.081030 0.000000 16 C 2.704430 2.499817 1.336352 3.018826 4.099353 17 H 3.783635 2.792064 2.132996 2.803900 3.840996 18 H 5.011835 2.129416 2.815279 1.081852 1.804255 19 H 2.532063 3.496769 2.131537 4.098461 5.178849 16 17 18 19 16 C 0.000000 17 H 1.079767 0.000000 18 H 2.812553 2.225712 0.000000 19 H 1.079847 1.799936 3.845568 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 8 0 -2.724031 -0.339871 0.304768 2 16 0 -1.374454 -0.333503 0.818398 3 8 0 -0.626599 1.112367 0.908644 4 6 0 -0.167771 1.260151 -1.437678 5 1 0 -0.264532 2.110098 -2.094005 6 6 0 0.387598 1.455820 -0.051422 7 1 0 0.643777 2.507315 0.212921 8 6 0 -0.537900 0.001174 -1.726078 9 1 0 -0.993975 -0.310869 -2.657376 10 6 0 -0.324559 -1.010460 -0.653360 11 1 0 -0.691584 -2.019366 -0.892927 12 6 0 1.515007 0.447680 0.176906 13 6 0 1.081614 -0.944763 -0.135546 14 6 0 2.717917 0.804712 0.624670 15 1 0 2.989810 1.825347 0.854897 16 6 0 1.857658 -2.022911 0.010010 17 1 0 2.874984 -1.983148 0.369681 18 1 0 3.525796 0.103858 0.787584 19 1 0 1.534631 -3.025575 -0.227455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617976 0.9746551 0.8692368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5275662142 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001552 -0.003596 -0.000288 Ang= -0.45 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) = -0.315216773175E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9991 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 8 0.009404019 0.002043844 0.004631350 2 16 -0.008727058 0.019771220 -0.010022993 3 8 0.000507869 -0.017630582 0.008968345 4 6 -0.000874218 -0.001319238 0.000635479 5 1 0.000480466 -0.000593704 0.000091658 6 6 0.000207688 -0.006273187 -0.009707228 7 1 -0.000120391 0.002658305 -0.000930035 8 6 -0.000583347 0.001802054 -0.000107211 9 1 0.000396083 0.000892849 0.000067567 10 6 0.000585797 -0.002464100 0.009450257 11 1 -0.000622055 0.000459073 -0.002530421 12 6 0.000232718 0.003301304 0.000690534 13 6 -0.001616942 -0.002867661 -0.001391341 14 6 0.000233449 -0.000209760 -0.001101937 15 1 0.000004607 -0.000106841 -0.000034023 16 6 0.000868343 0.000761718 0.000864187 17 1 -0.000236876 -0.000146772 0.000200300 18 1 -0.000153140 -0.000135240 0.000321094 19 1 0.000012989 0.000056717 -0.000095581 ------------------------------------------------------------------- Cartesian Forces: Max 0.019771220 RMS 0.004872678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017236732 RMS 0.002520576 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.07D-03 DEPred=-3.52D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 3.6731D+00 1.0472D+00 Trust test= 1.16D+00 RLast= 3.49D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00956 0.01344 0.01450 0.01667 0.01978 Eigenvalues --- 0.02295 0.02824 0.02835 0.02836 0.02837 Eigenvalues --- 0.02859 0.04058 0.05307 0.05463 0.06513 Eigenvalues --- 0.07701 0.08329 0.11459 0.12145 0.14509 Eigenvalues --- 0.14893 0.15987 0.15991 0.16000 0.16001 Eigenvalues --- 0.16027 0.16209 0.17980 0.20762 0.22343 Eigenvalues --- 0.24517 0.25007 0.25466 0.28444 0.33601 Eigenvalues --- 0.34196 0.34937 0.34956 0.35453 0.35810 Eigenvalues --- 0.36015 0.36030 0.36067 0.36626 0.43216 Eigenvalues --- 0.47490 0.50991 0.56419 0.62753 0.70952 Eigenvalues --- 1.16767 RFO step: Lambda=-1.83021999D-03 EMin= 9.56440844D-03 Quartic linear search produced a step of 0.35452. Iteration 1 RMS(Cart)= 0.02489712 RMS(Int)= 0.00055917 Iteration 2 RMS(Cart)= 0.00066320 RMS(Int)= 0.00011740 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00011740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72882 0.01038 0.00524 0.01090 0.01614 2.74496 R2 3.08087 0.01724 0.02150 0.03319 0.05474 3.13562 R3 3.64801 -0.00647 -0.03851 -0.02720 -0.06577 3.58224 R4 2.71771 0.00859 -0.02221 0.02629 0.00418 2.72189 R5 2.03752 0.00065 -0.00173 0.00250 0.00077 2.03829 R6 2.84617 -0.00027 0.00612 0.00501 0.01122 2.85739 R7 2.53899 0.00304 -0.00518 0.00377 -0.00149 2.53750 R8 2.10528 -0.00274 0.00328 -0.00876 -0.00548 2.09980 R9 2.89044 0.00114 0.00619 0.00392 0.01008 2.90052 R10 2.04640 0.00076 -0.00289 0.00251 -0.00038 2.04602 R11 2.81540 0.00011 0.00424 0.00181 0.00589 2.82129 R12 2.07869 0.00048 -0.00008 0.00235 0.00227 2.08096 R13 2.83445 0.00120 0.00644 0.00358 0.01008 2.84452 R14 2.81839 -0.00030 -0.00102 -0.00807 -0.00906 2.80933 R15 2.51764 0.00044 -0.00140 -0.00003 -0.00143 2.51620 R16 2.52534 -0.00045 -0.00131 -0.00204 -0.00334 2.52200 R17 2.04285 0.00010 -0.00065 0.00025 -0.00041 2.04245 R18 2.04440 -0.00003 -0.00068 -0.00018 -0.00086 2.04354 R19 2.04046 0.00020 -0.00003 0.00047 0.00044 2.04090 R20 2.04062 0.00006 -0.00028 -0.00003 -0.00030 2.04031 A1 2.04015 -0.00148 -0.02812 -0.02124 -0.04943 1.99072 A2 1.80860 0.00251 0.00075 0.02239 0.02317 1.83177 A3 1.67471 0.00192 -0.00215 0.01149 0.00906 1.68377 A4 2.09247 -0.00630 0.00524 -0.02215 -0.01694 2.07553 A5 2.08398 -0.00060 -0.00305 -0.00232 -0.00558 2.07840 A6 2.19355 0.00001 0.00154 -0.00005 0.00128 2.19483 A7 2.00521 0.00062 0.00234 0.00207 0.00446 2.00967 A8 1.90009 0.00059 -0.00474 -0.00003 -0.00463 1.89546 A9 1.80202 -0.00028 0.01975 0.00123 0.02104 1.82306 A10 1.83666 -0.00020 -0.00017 0.00120 0.00066 1.83732 A11 2.01064 0.00039 -0.00429 0.00104 -0.00356 2.00709 A12 1.90029 -0.00126 -0.00609 -0.00368 -0.00978 1.89050 A13 2.00113 0.00081 -0.00235 0.00061 -0.00198 1.99915 A14 2.17807 0.00017 0.00213 0.00306 0.00514 2.18320 A15 2.02892 0.00086 0.00145 -0.00004 0.00127 2.03019 A16 2.07586 -0.00101 -0.00310 -0.00358 -0.00673 2.06913 A17 1.80590 0.00130 -0.00086 0.00089 -0.00012 1.80578 A18 1.88201 -0.00106 -0.00200 0.01688 0.01502 1.89702 A19 1.80422 0.00153 0.00706 0.00401 0.01117 1.81539 A20 2.00226 -0.00005 0.00087 -0.00459 -0.00385 1.99841 A21 1.93165 -0.00147 -0.00395 -0.00080 -0.00478 1.92687 A22 2.01326 0.00012 -0.00034 -0.01266 -0.01320 2.00006 A23 1.94970 0.00152 0.00013 0.00436 0.00426 1.95396 A24 2.14011 -0.00115 0.00100 -0.00332 -0.00255 2.13755 A25 2.19319 -0.00035 -0.00041 -0.00089 -0.00154 2.19166 A26 1.96670 0.00080 0.00165 0.00175 0.00339 1.97009 A27 2.14920 -0.00161 -0.00037 -0.00583 -0.00638 2.14282 A28 2.16720 0.00080 -0.00118 0.00409 0.00273 2.16993 A29 2.15518 -0.00008 -0.00062 -0.00062 -0.00127 2.15391 A30 2.15465 0.00019 0.00027 0.00131 0.00155 2.15621 A31 1.97332 -0.00011 0.00040 -0.00063 -0.00026 1.97307 A32 2.15761 -0.00012 -0.00086 -0.00104 -0.00191 2.15569 A33 2.15490 0.00008 0.00017 0.00068 0.00083 2.15573 A34 1.97065 0.00004 0.00075 0.00039 0.00111 1.97176 D1 -1.82879 -0.00286 0.02060 -0.01538 0.00527 -1.82352 D2 0.06610 0.00072 0.01144 0.01110 0.02282 0.08892 D3 1.08437 -0.00068 -0.03765 -0.02217 -0.05981 1.02456 D4 -1.04358 -0.00079 -0.03723 -0.02548 -0.06262 -1.10620 D5 3.09981 -0.00122 -0.03962 -0.02120 -0.06085 3.03896 D6 -1.00220 -0.00041 -0.00713 -0.00929 -0.01639 -1.01859 D7 -3.13016 -0.00052 -0.00671 -0.01260 -0.01920 3.13383 D8 1.01324 -0.00095 -0.00911 -0.00832 -0.01743 0.99581 D9 0.92086 -0.00074 -0.01362 -0.00799 -0.02135 0.89950 D10 3.06534 -0.00014 -0.01002 -0.00610 -0.01602 3.04932 D11 -1.11384 0.00055 -0.00412 -0.00434 -0.00820 -1.12204 D12 2.03974 0.00005 0.02302 -0.01912 0.00392 2.04366 D13 0.02614 -0.00023 0.00395 -0.02127 -0.01726 0.00888 D14 -2.24987 -0.00054 0.01690 -0.01966 -0.00281 -2.25268 D15 -1.07169 -0.00094 0.00676 -0.00904 -0.00218 -1.07387 D16 -3.08528 -0.00122 -0.01231 -0.01119 -0.02336 -3.10864 D17 0.92189 -0.00153 0.00064 -0.00958 -0.00891 0.91298 D18 -0.01446 0.00028 -0.00144 -0.00290 -0.00435 -0.01881 D19 -3.12757 -0.00050 -0.01367 0.02082 0.00718 -3.12040 D20 3.09478 0.00133 0.01577 -0.01376 0.00209 3.09687 D21 -0.01834 0.00055 0.00355 0.00996 0.01361 -0.00473 D22 1.12660 0.00082 -0.01473 -0.00428 -0.01894 1.10766 D23 -1.99533 0.00011 -0.03188 -0.01181 -0.04359 -2.03892 D24 -0.90796 0.00085 -0.00614 -0.00312 -0.00932 -0.91728 D25 2.25330 0.00013 -0.02329 -0.01065 -0.03398 2.21932 D26 3.09405 0.00076 0.00771 -0.00177 0.00588 3.09993 D27 -0.02788 0.00004 -0.00944 -0.00930 -0.01878 -0.04665 D28 1.03479 0.00226 0.00365 0.00153 0.00516 1.03995 D29 3.08012 0.00178 0.00112 0.02023 0.02133 3.10145 D30 -0.88784 0.00046 -0.00243 -0.00315 -0.00562 -0.89345 D31 -2.08008 0.00151 -0.00801 0.02368 0.01570 -2.06438 D32 -0.03475 0.00103 -0.01054 0.04238 0.03187 -0.00288 D33 2.28047 -0.00029 -0.01409 0.01900 0.00493 2.28540 D34 -1.08604 -0.00237 -0.00556 -0.00992 -0.01529 -1.10134 D35 2.06898 -0.00170 0.00919 -0.01126 -0.00188 2.06710 D36 0.83768 -0.00072 -0.00457 -0.00727 -0.01186 0.82582 D37 -2.29048 -0.00005 0.01018 -0.00860 0.00154 -2.28894 D38 -3.13589 -0.00214 -0.00755 -0.02665 -0.03406 3.11324 D39 0.01914 -0.00147 0.00720 -0.02798 -0.02065 -0.00151 D40 0.04519 -0.00004 0.00845 0.01060 0.01922 0.06441 D41 -3.11000 -0.00073 -0.00649 0.01186 0.00549 -3.10451 D42 -3.11679 0.00069 0.02630 0.01837 0.04478 -3.07201 D43 0.01120 0.00000 0.01135 0.01963 0.03105 0.04226 D44 -0.00513 0.00039 0.01357 0.00371 0.01721 0.01208 D45 -3.13766 0.00012 0.00952 -0.00465 0.00480 -3.13285 D46 -3.12423 -0.00045 -0.00608 -0.00495 -0.01096 -3.13520 D47 0.02642 -0.00072 -0.01012 -0.01332 -0.02337 0.00305 D48 3.12708 -0.00014 -0.00699 0.00796 0.00101 3.12809 D49 -0.00596 -0.00029 -0.01206 0.00262 -0.00940 -0.01536 D50 0.00047 0.00060 0.00951 0.00651 0.01598 0.01644 D51 -3.13257 0.00045 0.00444 0.00116 0.00556 -3.12701 Item Value Threshold Converged? Maximum Force 0.017237 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.108393 0.001800 NO RMS Displacement 0.024782 0.001200 NO Predicted change in Energy=-1.301130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.855070 0.473133 2.826802 2 16 0 3.545438 -0.007586 2.422164 3 8 0 3.480435 -1.642526 2.146464 4 6 0 4.575116 -1.479106 0.019157 5 1 0 5.349694 -2.107183 -0.391895 6 6 0 3.440823 -2.118722 0.787672 7 1 0 3.500586 -3.224479 0.879453 8 6 0 4.526931 -0.139501 -0.059672 9 1 0 5.274053 0.483243 -0.535337 10 6 0 3.368335 0.521821 0.610587 11 1 0 3.379492 1.621872 0.561692 12 6 0 2.115696 -1.597200 0.215013 13 6 0 2.075837 -0.111772 0.170352 14 6 0 1.142252 -2.410701 -0.189414 15 1 0 1.206361 -3.488268 -0.135566 16 6 0 1.026392 0.600823 -0.244359 17 1 0 0.097995 0.158399 -0.574119 18 1 0 0.205518 -2.062424 -0.602514 19 1 0 1.016404 1.679749 -0.283616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.452570 0.000000 3 O 2.613139 1.659296 0.000000 4 C 3.431105 3.000009 2.398013 0.000000 5 H 4.154840 3.947478 3.186424 1.078618 0.000000 6 C 3.588295 2.671967 1.440364 1.512066 2.243948 7 H 4.393078 3.567965 2.026894 2.222847 2.506766 8 C 2.968961 2.672124 2.867276 1.342787 2.158491 9 H 3.388159 3.460612 3.863678 2.155641 2.595497 10 C 2.669149 1.895639 2.656290 2.410356 3.441281 11 H 2.937286 2.478715 3.630149 3.367481 4.323988 12 C 4.314150 3.072873 2.365390 2.470031 3.329740 13 C 3.888827 2.690955 2.867249 2.852868 3.875039 14 C 5.585613 4.286094 3.393158 3.563134 4.223233 15 H 6.146658 4.912068 3.712929 3.925453 4.374964 16 C 4.909899 3.718346 4.095238 4.121770 5.103529 17 H 5.856200 4.570571 4.699553 4.803958 5.722448 18 H 6.309326 4.952384 4.296310 4.451980 5.148681 19 H 5.085860 4.069933 4.797316 4.768067 5.755865 6 7 8 9 10 6 C 0.000000 7 H 1.111168 0.000000 8 C 2.411418 3.384144 0.000000 9 H 3.446927 4.346725 1.082708 0.000000 10 C 2.647466 3.758263 1.492963 2.224048 0.000000 11 H 3.747916 4.858267 2.192064 2.467652 1.101194 12 C 1.534889 2.237731 2.830970 3.855708 2.493157 13 C 2.504419 3.495951 2.462020 3.328757 1.505257 14 C 2.514632 2.714121 4.078141 5.056318 3.767642 15 H 2.778641 2.522562 4.716586 5.699021 4.616459 16 C 3.780276 4.692284 3.582731 4.259238 2.494368 17 H 4.267815 5.013418 4.468654 5.186386 3.497246 18 H 3.521787 3.795270 4.760979 5.672299 4.260675 19 H 4.631829 5.619194 3.960255 4.429736 2.769834 11 12 13 14 15 11 H 0.000000 12 C 3.475599 0.000000 13 C 2.204130 1.486633 0.000000 14 C 4.672371 1.331517 2.507206 0.000000 15 H 5.596625 2.127425 3.500043 1.080815 0.000000 16 C 2.688743 2.495778 1.334583 3.014252 4.094496 17 H 3.768294 2.788543 2.130514 2.799776 3.836533 18 H 5.000353 2.129217 2.810776 1.081397 1.803541 19 H 2.510395 3.492201 2.130266 4.093469 5.173626 16 17 18 19 16 C 0.000000 17 H 1.080000 0.000000 18 H 2.809803 2.223606 0.000000 19 H 1.079686 1.800659 3.842277 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 8 0 -2.729629 -0.293825 0.276632 2 16 0 -1.377219 -0.369016 0.801315 3 8 0 -0.623065 1.102369 0.941103 4 6 0 -0.183198 1.268972 -1.410328 5 1 0 -0.288126 2.124989 -2.058125 6 6 0 0.384997 1.462722 -0.022539 7 1 0 0.651583 2.510579 0.233631 8 6 0 -0.543284 0.010282 -1.708851 9 1 0 -1.002576 -0.301852 -2.638303 10 6 0 -0.327948 -1.010764 -0.641127 11 1 0 -0.669972 -2.024262 -0.902795 12 6 0 1.519079 0.448529 0.180325 13 6 0 1.084103 -0.939978 -0.124503 14 6 0 2.737780 0.808851 0.577661 15 1 0 3.014850 1.830555 0.795640 16 6 0 1.859774 -2.017878 0.008075 17 1 0 2.878045 -1.979380 0.365907 18 1 0 3.551215 0.110345 0.718490 19 1 0 1.534220 -3.019491 -0.229638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775262 0.9754410 0.8647376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5150292425 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003594 -0.001228 -0.000058 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332153099744E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 8 0.003378543 0.000388464 0.002102209 2 16 -0.003294380 0.010705880 -0.002610376 3 8 0.000221067 -0.011871832 0.005932126 4 6 -0.002672749 -0.002468807 0.000901149 5 1 0.000449147 -0.000332576 0.000109158 6 6 -0.000266401 0.001136184 -0.008399384 7 1 -0.000084232 0.002512703 0.000769384 8 6 -0.000081739 0.001598722 -0.000183705 9 1 0.000532635 0.000487192 -0.000371155 10 6 -0.000472327 -0.002683434 0.003861385 11 1 -0.000214631 0.000752993 -0.002316762 12 6 0.003575821 0.000377216 0.000920061 13 6 0.001639299 -0.001154250 -0.000978988 14 6 -0.000762546 -0.001087042 -0.000133677 15 1 -0.000014839 -0.000344340 -0.000186085 16 6 -0.001219862 0.001866111 0.000983458 17 1 -0.000346438 -0.000019313 -0.000095757 18 1 -0.000255170 -0.000074093 -0.000009527 19 1 -0.000111198 0.000210221 -0.000293515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011871832 RMS 0.002890348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009372302 RMS 0.001404322 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.69D-03 DEPred=-1.30D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.6731D+00 5.9907D-01 Trust test= 1.30D+00 RLast= 2.00D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01355 0.01467 0.01655 0.02048 Eigenvalues --- 0.02288 0.02826 0.02835 0.02835 0.02844 Eigenvalues --- 0.02862 0.03921 0.04980 0.05692 0.06563 Eigenvalues --- 0.07583 0.08153 0.11902 0.12554 0.13573 Eigenvalues --- 0.15093 0.15982 0.15993 0.16000 0.16001 Eigenvalues --- 0.16035 0.16217 0.18492 0.20589 0.22411 Eigenvalues --- 0.24856 0.25007 0.25339 0.28166 0.30736 Eigenvalues --- 0.34150 0.34926 0.34957 0.35035 0.35696 Eigenvalues --- 0.36013 0.36030 0.36050 0.36787 0.43546 Eigenvalues --- 0.46339 0.51360 0.56419 0.57755 0.70836 Eigenvalues --- 1.16109 RFO step: Lambda=-5.48935317D-04 EMin= 9.61458622D-03 Quartic linear search produced a step of 0.54976. Iteration 1 RMS(Cart)= 0.01720507 RMS(Int)= 0.00026133 Iteration 2 RMS(Cart)= 0.00028092 RMS(Int)= 0.00008013 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74496 0.00376 0.00888 0.00229 0.01116 2.75612 R2 3.13562 0.00937 0.03009 0.01408 0.04422 3.17983 R3 3.58224 -0.00079 -0.03616 0.00042 -0.03584 3.54639 R4 2.72189 0.00470 0.00230 0.00530 0.00772 2.72961 R5 2.03829 0.00047 0.00042 0.00066 0.00109 2.03938 R6 2.85739 -0.00221 0.00617 -0.01359 -0.00741 2.84998 R7 2.53750 0.00172 -0.00082 -0.00054 -0.00143 2.53607 R8 2.09980 -0.00244 -0.00301 -0.00590 -0.00891 2.09089 R9 2.90052 -0.00190 0.00554 -0.00518 0.00036 2.90088 R10 2.04602 0.00081 -0.00021 0.00157 0.00136 2.04738 R11 2.82129 0.00001 0.00324 0.00011 0.00328 2.82458 R12 2.08096 0.00085 0.00125 0.00275 0.00399 2.08495 R13 2.84452 -0.00048 0.00554 0.00003 0.00562 2.85014 R14 2.80933 0.00089 -0.00498 0.00145 -0.00349 2.80584 R15 2.51620 0.00177 -0.00079 0.00319 0.00240 2.51860 R16 2.52200 0.00223 -0.00184 0.00486 0.00302 2.52502 R17 2.04245 0.00033 -0.00022 0.00095 0.00073 2.04317 R18 2.04354 0.00020 -0.00047 0.00058 0.00010 2.04365 R19 2.04090 0.00033 0.00024 0.00094 0.00118 2.04209 R20 2.04031 0.00022 -0.00017 0.00061 0.00045 2.04076 A1 1.99072 -0.00078 -0.02718 -0.00894 -0.03605 1.95467 A2 1.83177 0.00158 0.01274 0.00714 0.02016 1.85193 A3 1.68377 0.00056 0.00498 0.00021 0.00501 1.68877 A4 2.07553 -0.00391 -0.00931 -0.01161 -0.02084 2.05469 A5 2.07840 -0.00041 -0.00307 -0.00002 -0.00312 2.07527 A6 2.19483 -0.00020 0.00070 0.00049 0.00116 2.19599 A7 2.00967 0.00062 0.00245 -0.00040 0.00210 2.01177 A8 1.89546 0.00154 -0.00254 0.00758 0.00515 1.90061 A9 1.82306 -0.00165 0.01157 -0.01648 -0.00492 1.81814 A10 1.83732 0.00033 0.00036 0.00534 0.00558 1.84290 A11 2.00709 0.00007 -0.00195 -0.00006 -0.00211 2.00497 A12 1.89050 -0.00043 -0.00538 0.00337 -0.00205 1.88845 A13 1.99915 0.00025 -0.00109 0.00059 -0.00050 1.99865 A14 2.18320 0.00018 0.00282 0.00110 0.00391 2.18712 A15 2.03019 -0.00024 0.00070 -0.00319 -0.00252 2.02766 A16 2.06913 0.00008 -0.00370 0.00252 -0.00118 2.06794 A17 1.80578 0.00111 -0.00007 0.00525 0.00510 1.81088 A18 1.89702 -0.00020 0.00826 0.01065 0.01909 1.91611 A19 1.81539 0.00054 0.00614 -0.00109 0.00503 1.82042 A20 1.99841 -0.00033 -0.00211 -0.00642 -0.00881 1.98960 A21 1.92687 -0.00068 -0.00263 0.00212 -0.00057 1.92630 A22 2.00006 -0.00019 -0.00726 -0.00807 -0.01554 1.98452 A23 1.95396 0.00084 0.00234 -0.00167 0.00056 1.95452 A24 2.13755 -0.00112 -0.00140 -0.00208 -0.00354 2.13402 A25 2.19166 0.00029 -0.00084 0.00377 0.00287 2.19453 A26 1.97009 -0.00018 0.00186 -0.00405 -0.00218 1.96791 A27 2.14282 -0.00105 -0.00351 -0.00186 -0.00539 2.13743 A28 2.16993 0.00122 0.00150 0.00622 0.00769 2.17763 A29 2.15391 0.00005 -0.00070 0.00051 -0.00019 2.15372 A30 2.15621 0.00013 0.00085 0.00056 0.00140 2.15761 A31 1.97307 -0.00018 -0.00014 -0.00106 -0.00121 1.97185 A32 2.15569 0.00004 -0.00105 0.00034 -0.00072 2.15498 A33 2.15573 0.00019 0.00046 0.00142 0.00187 2.15760 A34 1.97176 -0.00022 0.00061 -0.00176 -0.00115 1.97061 D1 -1.82352 -0.00166 0.00290 -0.01276 -0.00961 -1.83313 D2 0.08892 0.00019 0.01255 -0.00707 0.00545 0.09438 D3 1.02456 -0.00020 -0.03288 -0.00313 -0.03601 0.98856 D4 -1.10620 -0.00033 -0.03443 -0.00380 -0.03819 -1.14439 D5 3.03896 -0.00031 -0.03345 0.00083 -0.03266 3.00631 D6 -1.01859 0.00002 -0.00901 0.00446 -0.00457 -1.02316 D7 3.13383 -0.00011 -0.01056 0.00379 -0.00675 3.12708 D8 0.99581 -0.00009 -0.00958 0.00842 -0.00122 0.99459 D9 0.89950 0.00007 -0.01174 0.01025 -0.00130 0.89820 D10 3.04932 0.00003 -0.00881 0.00478 -0.00390 3.04542 D11 -1.12204 -0.00032 -0.00451 0.00012 -0.00422 -1.12625 D12 2.04366 -0.00080 0.00215 -0.00406 -0.00189 2.04176 D13 0.00888 0.00017 -0.00949 0.01152 0.00205 0.01094 D14 -2.25268 0.00015 -0.00155 0.00781 0.00624 -2.24644 D15 -1.07387 -0.00115 -0.00120 -0.00707 -0.00823 -1.08210 D16 -3.10864 -0.00018 -0.01284 0.00851 -0.00429 -3.11292 D17 0.91298 -0.00020 -0.00490 0.00480 -0.00010 0.91288 D18 -0.01881 0.00025 -0.00239 0.00854 0.00613 -0.01268 D19 -3.12040 -0.00021 0.00394 -0.00448 -0.00051 -3.12091 D20 3.09687 0.00063 0.00115 0.01177 0.01291 3.10977 D21 -0.00473 0.00017 0.00748 -0.00125 0.00626 0.00154 D22 1.10766 0.00164 -0.01041 0.00757 -0.00279 1.10487 D23 -2.03892 0.00141 -0.02396 0.01039 -0.01349 -2.05240 D24 -0.91728 -0.00010 -0.00512 -0.00541 -0.01058 -0.92786 D25 2.21932 -0.00033 -0.01868 -0.00259 -0.02127 2.19805 D26 3.09993 -0.00002 0.00323 -0.00874 -0.00552 3.09441 D27 -0.04665 -0.00025 -0.01032 -0.00592 -0.01621 -0.06286 D28 1.03995 0.00093 0.00284 0.00121 0.00400 1.04395 D29 3.10145 0.00124 0.01172 0.01421 0.02589 3.12733 D30 -0.89345 0.00004 -0.00309 -0.00096 -0.00401 -0.89747 D31 -2.06438 0.00050 0.00863 -0.01089 -0.00229 -2.06667 D32 -0.00288 0.00080 0.01752 0.00211 0.01959 0.01671 D33 2.28540 -0.00039 0.00271 -0.01306 -0.01031 2.27509 D34 -1.10134 -0.00144 -0.00841 -0.00693 -0.01525 -1.11659 D35 2.06710 -0.00129 -0.00104 -0.01942 -0.02038 2.04672 D36 0.82582 -0.00018 -0.00652 -0.00061 -0.00718 0.81864 D37 -2.28894 -0.00003 0.00085 -0.01311 -0.01230 -2.30124 D38 3.11324 -0.00145 -0.01872 -0.01493 -0.03349 3.07975 D39 -0.00151 -0.00130 -0.01135 -0.02742 -0.03861 -0.04013 D40 0.06441 0.00005 0.01057 0.00165 0.01229 0.07670 D41 -3.10451 -0.00014 0.00302 0.01421 0.01731 -3.08720 D42 -3.07201 0.00030 0.02462 -0.00126 0.02345 -3.04856 D43 0.04226 0.00011 0.01707 0.01131 0.02847 0.07073 D44 0.01208 -0.00002 0.00946 -0.00684 0.00259 0.01468 D45 -3.13285 0.00005 0.00264 0.00036 0.00297 -3.12989 D46 -3.13520 -0.00028 -0.00603 -0.00364 -0.00963 3.13836 D47 0.00305 -0.00021 -0.01285 0.00356 -0.00926 -0.00621 D48 3.12809 -0.00007 0.00056 0.00493 0.00550 3.13359 D49 -0.01536 0.00010 -0.00517 0.01345 0.00829 -0.00706 D50 0.01644 0.00012 0.00878 -0.00883 -0.00006 0.01638 D51 -3.12701 0.00029 0.00306 -0.00031 0.00273 -3.12428 Item Value Threshold Converged? Maximum Force 0.009372 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.063763 0.001800 NO RMS Displacement 0.017213 0.001200 NO Predicted change in Energy=-5.331920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.876055 0.454810 2.822786 2 16 0 3.545692 0.021018 2.411551 3 8 0 3.473959 -1.641580 2.162390 4 6 0 4.570754 -1.483145 0.030743 5 1 0 5.342119 -2.117711 -0.377888 6 6 0 3.437199 -2.115720 0.798470 7 1 0 3.496082 -3.216579 0.892684 8 6 0 4.525372 -0.144873 -0.058824 9 1 0 5.267637 0.475683 -0.546439 10 6 0 3.367880 0.521976 0.611740 11 1 0 3.373737 1.622081 0.527950 12 6 0 2.115166 -1.596062 0.216530 13 6 0 2.071268 -0.112512 0.174726 14 6 0 1.153510 -2.415562 -0.207683 15 1 0 1.226807 -3.493296 -0.161736 16 6 0 1.020148 0.607664 -0.227608 17 1 0 0.086410 0.170084 -0.550731 18 1 0 0.218794 -2.073618 -0.630671 19 1 0 1.013839 1.686916 -0.265125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.458477 0.000000 3 O 2.607076 1.682695 0.000000 4 C 3.412386 2.996916 2.402494 0.000000 5 H 4.132722 3.947440 3.189002 1.079193 0.000000 6 C 3.574322 2.679449 1.444450 1.508146 2.238871 7 H 4.371352 3.576515 2.023182 2.214195 2.495940 8 C 2.964165 2.662714 2.877393 1.342033 2.158927 9 H 3.391969 3.452756 3.877866 2.157729 2.599933 10 C 2.677280 1.876671 2.663971 2.409351 3.441646 11 H 2.980898 2.478088 3.651427 3.364891 4.322166 12 C 4.315223 3.078875 2.373765 2.465193 3.322450 13 C 3.898834 2.682377 2.873395 2.854259 3.876167 14 C 5.592863 4.303469 3.405992 3.550184 4.202634 15 H 6.149139 4.934515 3.725601 3.906371 4.344508 16 C 4.918973 3.699688 4.097851 4.128563 5.111721 17 H 5.865355 4.556750 4.703046 4.814626 5.734663 18 H 6.325298 4.971002 4.310910 4.441360 5.129747 19 H 5.096076 4.043524 4.798323 4.773727 5.763845 6 7 8 9 10 6 C 0.000000 7 H 1.106452 0.000000 8 C 2.409006 3.376416 0.000000 9 H 3.445962 4.340771 1.083428 0.000000 10 C 2.645205 3.751288 1.494701 2.225444 0.000000 11 H 3.748114 4.853930 2.189223 2.460772 1.103307 12 C 1.535079 2.233873 2.826811 3.848678 2.492302 13 C 2.503531 3.490100 2.465405 3.329089 1.508231 14 C 2.513461 2.709259 4.067879 5.039851 3.768822 15 H 2.775886 2.517535 4.701388 5.677068 4.615719 16 C 3.783093 4.691497 3.589066 4.261483 2.494733 17 H 4.274696 5.017848 4.477227 5.190234 3.499031 18 H 3.521696 3.790460 4.753281 5.656576 4.265845 19 H 4.632920 5.616611 3.965965 4.431819 2.769023 11 12 13 14 15 11 H 0.000000 12 C 3.469499 0.000000 13 C 2.197727 1.484788 0.000000 14 C 4.666168 1.332787 2.508497 0.000000 15 H 5.590353 2.128793 3.500859 1.081200 0.000000 16 C 2.671945 2.500547 1.336181 3.026232 4.106692 17 H 3.752115 2.797108 2.132090 2.818146 3.856445 18 H 4.995423 2.131205 2.815361 1.081451 1.803185 19 H 2.490439 3.496121 2.132971 4.105257 5.185618 16 17 18 19 16 C 0.000000 17 H 1.080626 0.000000 18 H 2.827349 2.249025 0.000000 19 H 1.079922 1.800688 3.861002 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 8 0 -2.734346 -0.265176 0.266555 2 16 0 -1.378021 -0.396702 0.786399 3 8 0 -0.624145 1.096978 0.965437 4 6 0 -0.183831 1.283513 -1.388986 5 1 0 -0.285515 2.148645 -2.026060 6 6 0 0.383633 1.461469 -0.003049 7 1 0 0.649141 2.502621 0.261042 8 6 0 -0.540665 0.029008 -1.705117 9 1 0 -0.989800 -0.277008 -2.642374 10 6 0 -0.328104 -1.003787 -0.645739 11 1 0 -0.646573 -2.018801 -0.938333 12 6 0 1.520836 0.447313 0.183292 13 6 0 1.085895 -0.938448 -0.125070 14 6 0 2.745734 0.813015 0.560396 15 1 0 3.022284 1.836363 0.773171 16 6 0 1.851787 -2.025101 0.009002 17 1 0 2.868729 -1.996225 0.373347 18 1 0 3.565187 0.118953 0.688115 19 1 0 1.521098 -3.023621 -0.235606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6787452 0.9763921 0.8622122 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3852954931 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004482 0.000241 0.000438 Ang= -0.52 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) = -0.338478889140E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 8 -0.001221020 -0.000330104 0.000014612 2 16 0.000733853 0.004098189 0.002156500 3 8 0.000098011 -0.005297688 0.001979654 4 6 -0.000492542 -0.001725460 -0.000547819 5 1 0.000674397 -0.000065218 0.000064135 6 6 -0.002214022 0.002567119 -0.003080460 7 1 -0.000188095 -0.000064579 0.000943050 8 6 0.000106914 0.002052017 -0.000933660 9 1 0.000402429 0.000069943 0.000042379 10 6 -0.000752814 -0.001227081 -0.000497388 11 1 0.000254594 0.000477670 -0.001055311 12 6 0.002135027 -0.001175434 0.000212793 13 6 0.000410491 0.000665649 -0.000716367 14 6 -0.000007677 0.000040762 0.000314978 15 1 0.000003054 -0.000117691 -0.000012648 16 6 0.000136887 0.000050704 0.001170993 17 1 0.000002503 -0.000016256 0.000008346 18 1 -0.000061283 0.000050274 0.000032619 19 1 -0.000020707 -0.000052815 -0.000096404 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297688 RMS 0.001318548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678980 RMS 0.000638082 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -6.33D-04 DEPred=-5.33D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.6731D+00 4.1402D-01 Trust test= 1.19D+00 RLast= 1.38D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00958 0.01367 0.01504 0.01670 0.02085 Eigenvalues --- 0.02260 0.02818 0.02835 0.02836 0.02843 Eigenvalues --- 0.02888 0.03830 0.04824 0.05724 0.06606 Eigenvalues --- 0.07512 0.08202 0.12012 0.12420 0.12689 Eigenvalues --- 0.15165 0.15988 0.15996 0.16000 0.16002 Eigenvalues --- 0.16042 0.16230 0.19392 0.20788 0.22653 Eigenvalues --- 0.24865 0.24978 0.25367 0.28578 0.28813 Eigenvalues --- 0.34153 0.34929 0.34991 0.35056 0.35812 Eigenvalues --- 0.36013 0.36031 0.36048 0.36894 0.43707 Eigenvalues --- 0.45444 0.51342 0.54569 0.56428 0.70883 Eigenvalues --- 1.17951 RFO step: Lambda=-1.77002161D-04 EMin= 9.57579756D-03 Quartic linear search produced a step of 0.26045. Iteration 1 RMS(Cart)= 0.01005322 RMS(Int)= 0.00005519 Iteration 2 RMS(Cart)= 0.00007286 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 -0.00121 0.00291 -0.00099 0.00192 2.75804 R2 3.17983 0.00368 0.01152 0.00454 0.01607 3.19590 R3 3.54639 0.00185 -0.00934 0.00820 -0.00116 3.54524 R4 2.72961 0.00152 0.00201 0.00677 0.00880 2.73842 R5 2.03938 0.00050 0.00028 0.00136 0.00164 2.04102 R6 2.84998 0.00063 -0.00193 0.00344 0.00151 2.85149 R7 2.53607 0.00161 -0.00037 0.00239 0.00201 2.53808 R8 2.09089 0.00013 -0.00232 0.00154 -0.00079 2.09011 R9 2.90088 -0.00209 0.00009 -0.00406 -0.00396 2.89692 R10 2.04738 0.00030 0.00035 0.00036 0.00072 2.04810 R11 2.82458 0.00025 0.00086 0.00041 0.00126 2.82584 R12 2.08495 0.00056 0.00104 0.00129 0.00233 2.08728 R13 2.85014 -0.00079 0.00146 -0.00086 0.00061 2.85075 R14 2.80584 0.00048 -0.00091 -0.00063 -0.00153 2.80431 R15 2.51860 -0.00004 0.00062 -0.00087 -0.00024 2.51836 R16 2.52502 -0.00043 0.00079 -0.00199 -0.00120 2.52382 R17 2.04317 0.00012 0.00019 0.00007 0.00026 2.04343 R18 2.04365 0.00006 0.00003 -0.00008 -0.00005 2.04360 R19 2.04209 0.00000 0.00031 -0.00024 0.00007 2.04216 R20 2.04076 -0.00005 0.00012 -0.00035 -0.00024 2.04052 A1 1.95467 0.00005 -0.00939 0.00265 -0.00673 1.94794 A2 1.85193 0.00034 0.00525 0.00132 0.00661 1.85854 A3 1.68877 -0.00021 0.00130 -0.00061 0.00066 1.68943 A4 2.05469 -0.00119 -0.00543 -0.00287 -0.00828 2.04642 A5 2.07527 0.00024 -0.00081 0.00254 0.00170 2.07698 A6 2.19599 -0.00025 0.00030 -0.00187 -0.00159 2.19440 A7 2.01177 0.00000 0.00055 -0.00087 -0.00033 2.01144 A8 1.90061 0.00107 0.00134 -0.00035 0.00098 1.90159 A9 1.81814 -0.00115 -0.00128 -0.00728 -0.00856 1.80958 A10 1.84290 0.00002 0.00145 -0.00052 0.00093 1.84383 A11 2.00497 0.00012 -0.00055 0.00285 0.00229 2.00726 A12 1.88845 -0.00008 -0.00053 0.00447 0.00393 1.89238 A13 1.99865 0.00006 -0.00013 -0.00004 -0.00018 1.99847 A14 2.18712 0.00012 0.00102 -0.00060 0.00040 2.18751 A15 2.02766 -0.00050 -0.00066 -0.00147 -0.00213 2.02553 A16 2.06794 0.00039 -0.00031 0.00173 0.00140 2.06934 A17 1.81088 0.00104 0.00133 0.00323 0.00457 1.81545 A18 1.91611 0.00001 0.00497 0.00330 0.00832 1.92443 A19 1.82042 -0.00057 0.00131 -0.00669 -0.00541 1.81501 A20 1.98960 -0.00054 -0.00230 -0.00419 -0.00656 1.98303 A21 1.92630 -0.00002 -0.00015 0.00518 0.00503 1.93133 A22 1.98452 0.00016 -0.00405 -0.00070 -0.00477 1.97975 A23 1.95452 0.00035 0.00015 0.00012 0.00025 1.95477 A24 2.13402 -0.00021 -0.00092 0.00064 -0.00028 2.13373 A25 2.19453 -0.00014 0.00075 -0.00065 0.00009 2.19462 A26 1.96791 0.00015 -0.00057 0.00002 -0.00058 1.96733 A27 2.13743 -0.00028 -0.00140 0.00020 -0.00124 2.13619 A28 2.17763 0.00013 0.00200 0.00002 0.00200 2.17963 A29 2.15372 0.00004 -0.00005 0.00015 0.00010 2.15382 A30 2.15761 -0.00005 0.00037 -0.00054 -0.00017 2.15744 A31 1.97185 0.00002 -0.00032 0.00038 0.00006 1.97192 A32 2.15498 -0.00006 -0.00019 -0.00063 -0.00082 2.15416 A33 2.15760 0.00008 0.00049 0.00034 0.00083 2.15843 A34 1.97061 -0.00002 -0.00030 0.00029 -0.00001 1.97060 D1 -1.83313 -0.00057 -0.00250 -0.00959 -0.01206 -1.84518 D2 0.09438 -0.00027 0.00142 -0.00768 -0.00626 0.08811 D3 0.98856 0.00002 -0.00938 0.00582 -0.00354 0.98501 D4 -1.14439 0.00005 -0.00995 0.00719 -0.00278 -1.14717 D5 3.00631 0.00019 -0.00851 0.01019 0.00169 3.00799 D6 -1.02316 -0.00005 -0.00119 0.00285 0.00167 -1.02149 D7 3.12708 -0.00002 -0.00176 0.00422 0.00244 3.12952 D8 0.99459 0.00012 -0.00032 0.00723 0.00691 1.00149 D9 0.89820 0.00024 -0.00034 0.00805 0.00772 0.90592 D10 3.04542 0.00028 -0.00102 0.00706 0.00605 3.05147 D11 -1.12625 -0.00019 -0.00110 0.00330 0.00221 -1.12404 D12 2.04176 -0.00057 -0.00049 -0.01646 -0.01697 2.02479 D13 0.01094 0.00007 0.00054 -0.00878 -0.00825 0.00269 D14 -2.24644 -0.00004 0.00163 -0.01491 -0.01330 -2.25974 D15 -1.08210 -0.00053 -0.00214 -0.00497 -0.00712 -1.08922 D16 -3.11292 0.00011 -0.00112 0.00270 0.00160 -3.11133 D17 0.91288 0.00000 -0.00003 -0.00343 -0.00345 0.90943 D18 -0.01268 0.00010 0.00160 0.00129 0.00287 -0.00981 D19 -3.12091 0.00007 -0.00013 0.01325 0.01309 -3.10782 D20 3.10977 0.00007 0.00336 -0.01106 -0.00770 3.10207 D21 0.00154 0.00004 0.00163 0.00090 0.00252 0.00406 D22 1.10487 0.00102 -0.00073 0.00281 0.00208 1.10695 D23 -2.05240 0.00114 -0.00351 0.00989 0.00638 -2.04602 D24 -0.92786 -0.00018 -0.00276 0.00136 -0.00141 -0.92927 D25 2.19805 -0.00006 -0.00554 0.00843 0.00289 2.20094 D26 3.09441 -0.00032 -0.00144 -0.00635 -0.00779 3.08662 D27 -0.06286 -0.00021 -0.00422 0.00073 -0.00349 -0.06636 D28 1.04395 0.00006 0.00104 -0.00035 0.00069 1.04464 D29 3.12733 0.00045 0.00674 0.00354 0.01026 3.13759 D30 -0.89747 0.00020 -0.00105 0.00359 0.00255 -0.89492 D31 -2.06667 0.00003 -0.00060 0.01080 0.01020 -2.05647 D32 0.01671 0.00043 0.00510 0.01469 0.01977 0.03648 D33 2.27509 0.00018 -0.00269 0.01474 0.01206 2.28715 D34 -1.11659 -0.00072 -0.00397 -0.00631 -0.01026 -1.12685 D35 2.04672 -0.00084 -0.00531 -0.01783 -0.02310 2.02362 D36 0.81864 0.00017 -0.00187 -0.00377 -0.00565 0.81299 D37 -2.30124 0.00006 -0.00320 -0.01529 -0.01849 -2.31972 D38 3.07975 -0.00046 -0.00872 -0.00561 -0.01432 3.06543 D39 -0.04013 -0.00057 -0.01006 -0.01713 -0.02716 -0.06729 D40 0.07670 0.00020 0.00320 0.00233 0.00553 0.08223 D41 -3.08720 0.00031 0.00451 0.01417 0.01870 -3.06850 D42 -3.04856 0.00008 0.00611 -0.00505 0.00106 -3.04751 D43 0.07073 0.00019 0.00742 0.00679 0.01422 0.08495 D44 0.01468 -0.00008 0.00068 -0.00317 -0.00250 0.01218 D45 -3.12989 -0.00012 0.00077 -0.00576 -0.00499 -3.13487 D46 3.13836 0.00006 -0.00251 0.00492 0.00242 3.14077 D47 -0.00621 0.00002 -0.00241 0.00233 -0.00008 -0.00628 D48 3.13359 0.00007 0.00143 0.00725 0.00869 -3.14090 D49 -0.00706 0.00014 0.00216 0.00770 0.00987 0.00280 D50 0.01638 -0.00006 -0.00002 -0.00568 -0.00570 0.01068 D51 -3.12428 0.00001 0.00071 -0.00524 -0.00453 -3.12881 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.046625 0.001800 NO RMS Displacement 0.010057 0.001200 NO Predicted change in Energy=-1.176860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.865260 0.457647 2.830300 2 16 0 3.536700 0.028869 2.404622 3 8 0 3.469752 -1.643619 2.162866 4 6 0 4.575298 -1.485898 0.029765 5 1 0 5.354683 -2.120683 -0.365386 6 6 0 3.435891 -2.115215 0.793060 7 1 0 3.491647 -3.215256 0.893653 8 6 0 4.531496 -0.146798 -0.064040 9 1 0 5.280548 0.472839 -0.543214 10 6 0 3.370752 0.520641 0.601787 11 1 0 3.376700 1.620764 0.503278 12 6 0 2.116706 -1.596145 0.209662 13 6 0 2.072200 -0.113399 0.168789 14 6 0 1.154457 -2.415772 -0.212554 15 1 0 1.227352 -3.493620 -0.165382 16 6 0 1.016420 0.608767 -0.215253 17 1 0 0.078566 0.172268 -0.527868 18 1 0 0.218603 -2.073853 -0.632969 19 1 0 1.009398 1.688037 -0.248250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.459493 0.000000 3 O 2.609258 1.691197 0.000000 4 C 3.421175 3.002192 2.407744 0.000000 5 H 4.135182 3.949504 3.189453 1.080063 0.000000 6 C 3.579533 2.684100 1.449109 1.508943 2.241381 7 H 4.373514 3.579023 2.020253 2.216141 2.500834 8 C 2.975559 2.667352 2.885634 1.343096 2.159784 9 H 3.399013 3.453672 3.883458 2.159244 2.600668 10 C 2.683988 1.876058 2.670354 2.409220 3.442092 11 H 2.997280 2.484923 3.663208 3.363362 4.320349 12 C 4.317448 3.078134 2.376551 2.467629 3.330212 13 C 3.900118 2.676556 2.875947 2.858074 3.884486 14 C 5.593349 4.301275 3.405793 3.553243 4.213351 15 H 6.149877 4.934160 3.724459 3.908679 4.354287 16 C 4.910376 3.681282 4.092375 4.136819 5.127666 17 H 5.854159 4.536382 4.694427 4.825047 5.755123 18 H 6.324092 4.965700 4.309497 4.445864 5.143259 19 H 5.085174 4.022166 4.792364 4.781924 5.779409 6 7 8 9 10 6 C 0.000000 7 H 1.106037 0.000000 8 C 2.410319 3.378445 0.000000 9 H 3.447668 4.343593 1.083807 0.000000 10 C 2.643590 3.749230 1.495368 2.227248 0.000000 11 H 3.747669 4.853112 2.186247 2.457136 1.104541 12 C 1.532983 2.231552 2.829616 3.854532 2.491421 13 C 2.501327 3.487374 2.470519 3.338282 1.508553 14 C 2.511281 2.706533 4.071202 5.047578 3.767975 15 H 2.774212 2.515168 4.704131 5.683656 4.614867 16 C 3.780293 4.688237 3.598541 4.278881 2.493632 17 H 4.271893 5.014495 4.488377 5.210682 3.497996 18 H 3.519405 3.787636 4.757969 5.667186 4.265216 19 H 4.630002 5.613179 3.975641 4.450442 2.767917 11 12 13 14 15 11 H 0.000000 12 C 3.467319 0.000000 13 C 2.195661 1.483977 0.000000 14 C 4.663090 1.332658 2.507708 0.000000 15 H 5.587819 2.128853 3.500190 1.081339 0.000000 16 C 2.666711 2.500564 1.335545 3.027689 4.108108 17 H 3.746878 2.797365 2.131083 2.820447 3.858736 18 H 4.991476 2.130968 2.814608 1.081425 1.803316 19 H 2.484640 3.495950 2.132754 4.106527 5.186900 16 17 18 19 16 C 0.000000 17 H 1.080662 0.000000 18 H 2.829744 2.252936 0.000000 19 H 1.079797 1.800608 3.863313 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 8 0 -2.735117 -0.263894 0.277201 2 16 0 -1.373275 -0.409573 0.781468 3 8 0 -0.619168 1.090982 0.980975 4 6 0 -0.184427 1.304628 -1.377539 5 1 0 -0.297464 2.180510 -1.999301 6 6 0 0.389984 1.460890 0.009020 7 1 0 0.657072 2.496632 0.290480 8 6 0 -0.544269 0.054334 -1.710982 9 1 0 -1.004460 -0.236656 -2.648099 10 6 0 -0.329574 -0.992090 -0.664545 11 1 0 -0.642599 -2.003498 -0.979314 12 6 0 1.523025 0.442828 0.181661 13 6 0 1.083668 -0.937722 -0.139642 14 6 0 2.748505 0.800626 0.563962 15 1 0 3.028008 1.820807 0.788469 16 6 0 1.837794 -2.031153 -0.000421 17 1 0 2.851245 -2.011556 0.374231 18 1 0 3.565062 0.102323 0.686801 19 1 0 1.501590 -3.026148 -0.251250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6724475 0.9767708 0.8626356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2396881944 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005479 -0.000783 0.001135 Ang= -0.65 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) = -0.339977173018E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 8 -0.002202839 -0.000579470 -0.000683687 2 16 0.001552860 0.001760205 0.002073026 3 8 0.000330036 -0.002503791 -0.000990511 4 6 -0.000588540 -0.000617198 0.000222570 5 1 0.000003368 0.000053890 -0.000005423 6 6 -0.000989515 0.002869829 -0.000254128 7 1 0.000042981 -0.000390325 0.000463070 8 6 -0.000228546 0.000412575 0.000269931 9 1 -0.000027630 -0.000116906 -0.000057246 10 6 -0.000211682 -0.000628699 -0.001559475 11 1 0.000300750 0.000061272 -0.000248118 12 6 0.001868340 -0.001111014 0.000114265 13 6 0.001153634 0.000700559 0.000112626 14 6 -0.000363288 -0.000156048 0.000268847 15 1 0.000014510 -0.000071663 -0.000058547 16 6 -0.000523458 0.000241666 0.000605988 17 1 -0.000056019 0.000015486 -0.000084345 18 1 -0.000041387 0.000038774 -0.000100238 19 1 -0.000033575 0.000020859 -0.000088604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869829 RMS 0.000879926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374862 RMS 0.000403932 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.50D-04 DEPred=-1.18D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 3.6731D+00 2.2755D-01 Trust test= 1.27D+00 RLast= 7.58D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00996 0.01343 0.01458 0.01571 0.01799 Eigenvalues --- 0.02264 0.02772 0.02835 0.02836 0.02851 Eigenvalues --- 0.02860 0.03753 0.05055 0.05601 0.06616 Eigenvalues --- 0.07502 0.08184 0.11312 0.12032 0.12956 Eigenvalues --- 0.15117 0.15979 0.15995 0.16000 0.16001 Eigenvalues --- 0.16063 0.16226 0.18791 0.20741 0.22502 Eigenvalues --- 0.24867 0.24987 0.25402 0.28617 0.32251 Eigenvalues --- 0.34262 0.34950 0.35000 0.35375 0.35960 Eigenvalues --- 0.36013 0.36031 0.36046 0.37199 0.43134 Eigenvalues --- 0.44431 0.51225 0.53627 0.56465 0.70983 Eigenvalues --- 1.19230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.07555758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39255 -0.39255 Iteration 1 RMS(Cart)= 0.00797254 RMS(Int)= 0.00003214 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75804 -0.00237 0.00075 -0.00196 -0.00121 2.75684 R2 3.19590 0.00129 0.00631 0.00243 0.00875 3.20465 R3 3.54524 0.00102 -0.00046 0.00378 0.00331 3.54855 R4 2.73842 -0.00103 0.00346 -0.00314 0.00033 2.73875 R5 2.04102 -0.00003 0.00064 -0.00027 0.00037 2.04140 R6 2.85149 -0.00063 0.00059 -0.00482 -0.00423 2.84726 R7 2.53808 0.00008 0.00079 -0.00042 0.00036 2.53844 R8 2.09011 0.00043 -0.00031 0.00131 0.00100 2.09111 R9 2.89692 -0.00154 -0.00156 -0.00285 -0.00440 2.89251 R10 2.04810 -0.00006 0.00028 -0.00027 0.00001 2.04811 R11 2.82584 -0.00052 0.00049 -0.00207 -0.00158 2.82426 R12 2.08728 0.00008 0.00092 0.00015 0.00107 2.08835 R13 2.85075 -0.00089 0.00024 -0.00148 -0.00124 2.84951 R14 2.80431 0.00054 -0.00060 0.00197 0.00137 2.80568 R15 2.51836 0.00036 -0.00010 0.00107 0.00097 2.51933 R16 2.52382 0.00051 -0.00047 0.00152 0.00104 2.52486 R17 2.04343 0.00007 0.00010 0.00021 0.00032 2.04375 R18 2.04360 0.00009 -0.00002 0.00029 0.00027 2.04387 R19 2.04216 0.00007 0.00003 0.00029 0.00032 2.04247 R20 2.04052 0.00002 -0.00009 0.00015 0.00005 2.04058 A1 1.94794 0.00003 -0.00264 -0.00023 -0.00286 1.94507 A2 1.85854 -0.00008 0.00259 -0.00035 0.00226 1.86080 A3 1.68943 -0.00045 0.00026 -0.00111 -0.00088 1.68856 A4 2.04642 -0.00009 -0.00325 -0.00110 -0.00435 2.04206 A5 2.07698 -0.00002 0.00067 0.00041 0.00108 2.07805 A6 2.19440 -0.00011 -0.00062 0.00036 -0.00027 2.19413 A7 2.01144 0.00013 -0.00013 -0.00068 -0.00082 2.01062 A8 1.90159 0.00046 0.00039 0.00134 0.00170 1.90329 A9 1.80958 -0.00057 -0.00336 -0.00415 -0.00750 1.80208 A10 1.84383 0.00016 0.00036 0.00298 0.00335 1.84717 A11 2.00726 -0.00002 0.00090 -0.00092 -0.00003 2.00723 A12 1.89238 0.00001 0.00154 0.00082 0.00236 1.89474 A13 1.99847 0.00000 -0.00007 0.00017 0.00009 1.99857 A14 2.18751 -0.00002 0.00016 -0.00041 -0.00026 2.18726 A15 2.02553 -0.00015 -0.00084 0.00013 -0.00072 2.02482 A16 2.06934 0.00017 0.00055 0.00053 0.00108 2.07042 A17 1.81545 0.00032 0.00179 0.00182 0.00363 1.81908 A18 1.92443 0.00003 0.00327 0.00023 0.00351 1.92795 A19 1.81501 -0.00039 -0.00212 -0.00381 -0.00596 1.80905 A20 1.98303 -0.00013 -0.00258 -0.00160 -0.00420 1.97884 A21 1.93133 0.00006 0.00197 0.00206 0.00405 1.93538 A22 1.97975 0.00011 -0.00187 0.00113 -0.00073 1.97902 A23 1.95477 0.00004 0.00010 -0.00081 -0.00071 1.95406 A24 2.13373 0.00007 -0.00011 0.00084 0.00072 2.13445 A25 2.19462 -0.00010 0.00003 0.00002 0.00005 2.19466 A26 1.96733 -0.00007 -0.00023 -0.00130 -0.00156 1.96577 A27 2.13619 0.00007 -0.00049 0.00081 0.00029 2.13648 A28 2.17963 0.00001 0.00078 0.00055 0.00131 2.18093 A29 2.15382 0.00003 0.00004 0.00021 0.00025 2.15407 A30 2.15744 -0.00003 -0.00007 -0.00008 -0.00015 2.15729 A31 1.97192 0.00000 0.00002 -0.00011 -0.00009 1.97183 A32 2.15416 0.00002 -0.00032 0.00026 -0.00007 2.15409 A33 2.15843 0.00005 0.00032 0.00035 0.00067 2.15910 A34 1.97060 -0.00007 0.00000 -0.00061 -0.00062 1.96998 D1 -1.84518 -0.00001 -0.00473 -0.00601 -0.01073 -1.85591 D2 0.08811 -0.00030 -0.00246 -0.00698 -0.00943 0.07869 D3 0.98501 0.00010 -0.00139 0.00439 0.00301 0.98802 D4 -1.14717 0.00006 -0.00109 0.00509 0.00398 -1.14318 D5 3.00799 0.00014 0.00066 0.00587 0.00654 3.01453 D6 -1.02149 0.00027 0.00066 0.00515 0.00582 -1.01566 D7 3.12952 0.00022 0.00096 0.00585 0.00680 3.13631 D8 1.00149 0.00030 0.00271 0.00664 0.00935 1.01085 D9 0.90592 0.00022 0.00303 0.00705 0.01009 0.91602 D10 3.05147 0.00010 0.00237 0.00431 0.00669 3.05815 D11 -1.12404 -0.00010 0.00087 0.00390 0.00476 -1.11928 D12 2.02479 -0.00030 -0.00666 0.00123 -0.00544 2.01935 D13 0.00269 0.00012 -0.00324 0.00609 0.00285 0.00554 D14 -2.25974 0.00013 -0.00522 0.00589 0.00066 -2.25908 D15 -1.08922 -0.00029 -0.00280 -0.00229 -0.00509 -1.09431 D16 -3.11133 0.00013 0.00063 0.00257 0.00320 -3.10812 D17 0.90943 0.00014 -0.00135 0.00236 0.00101 0.91045 D18 -0.00981 0.00001 0.00113 0.00158 0.00270 -0.00711 D19 -3.10782 -0.00006 0.00514 -0.00538 -0.00025 -3.10806 D20 3.10207 0.00001 -0.00302 0.00537 0.00234 3.10442 D21 0.00406 -0.00006 0.00099 -0.00158 -0.00060 0.00346 D22 1.10695 0.00050 0.00082 -0.00030 0.00051 1.10746 D23 -2.04602 0.00059 0.00250 0.00443 0.00693 -2.03910 D24 -0.92927 -0.00011 -0.00055 -0.00378 -0.00434 -0.93361 D25 2.20094 -0.00003 0.00114 0.00095 0.00208 2.20302 D26 3.08662 -0.00009 -0.00306 -0.00338 -0.00644 3.08018 D27 -0.06636 0.00000 -0.00137 0.00135 -0.00002 -0.06638 D28 1.04464 -0.00011 0.00027 -0.00057 -0.00030 1.04434 D29 3.13759 0.00006 0.00403 0.00003 0.00405 -3.14154 D30 -0.89492 0.00015 0.00100 0.00203 0.00303 -0.89189 D31 -2.05647 -0.00017 0.00400 -0.00701 -0.00301 -2.05948 D32 0.03648 -0.00001 0.00776 -0.00641 0.00134 0.03782 D33 2.28715 0.00009 0.00473 -0.00441 0.00033 2.28748 D34 -1.12685 -0.00032 -0.00403 -0.00506 -0.00907 -1.13592 D35 2.02362 -0.00036 -0.00907 -0.01154 -0.02058 2.00304 D36 0.81299 -0.00012 -0.00222 -0.00403 -0.00625 0.80674 D37 -2.31972 -0.00017 -0.00726 -0.01051 -0.01776 -2.33748 D38 3.06543 -0.00016 -0.00562 -0.00350 -0.00913 3.05630 D39 -0.06729 -0.00021 -0.01066 -0.00998 -0.02064 -0.08792 D40 0.08223 0.00018 0.00217 0.00408 0.00624 0.08847 D41 -3.06850 0.00023 0.00734 0.01074 0.01809 -3.05041 D42 -3.04751 0.00009 0.00041 -0.00085 -0.00044 -3.04795 D43 0.08495 0.00014 0.00558 0.00581 0.01140 0.09635 D44 0.01218 -0.00010 -0.00098 -0.00486 -0.00585 0.00633 D45 -3.13487 0.00001 -0.00196 0.00001 -0.00195 -3.13683 D46 3.14077 0.00000 0.00095 0.00053 0.00148 -3.14093 D47 -0.00628 0.00011 -0.00003 0.00540 0.00538 -0.00091 D48 -3.14090 -0.00003 0.00341 0.00167 0.00510 -3.13580 D49 0.00280 0.00009 0.00387 0.00599 0.00987 0.01267 D50 0.01068 -0.00008 -0.00224 -0.00560 -0.00785 0.00283 D51 -3.12881 0.00003 -0.00178 -0.00128 -0.00307 -3.13188 Item Value Threshold Converged? Maximum Force 0.002375 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.033456 0.001800 NO RMS Displacement 0.007980 0.001200 NO Predicted change in Energy=-4.706463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.850770 0.463699 2.838149 2 16 0 3.527207 0.033232 2.400955 3 8 0 3.468595 -1.644590 2.161563 4 6 0 4.577637 -1.488940 0.030395 5 1 0 5.357739 -2.125601 -0.360844 6 6 0 3.436040 -2.112875 0.790408 7 1 0 3.490704 -3.212968 0.896707 8 6 0 4.536194 -0.149783 -0.066342 9 1 0 5.286866 0.467319 -0.546266 10 6 0 3.374210 0.519430 0.593642 11 1 0 3.383302 1.619374 0.487356 12 6 0 2.120061 -1.596237 0.203736 13 6 0 2.074464 -0.112773 0.163846 14 6 0 1.156595 -2.416592 -0.215900 15 1 0 1.229591 -3.494588 -0.168452 16 6 0 1.013382 0.610907 -0.204326 17 1 0 0.072742 0.175184 -0.510164 18 1 0 0.221007 -2.074914 -0.637475 19 1 0 1.005323 1.690292 -0.234121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.458855 0.000000 3 O 2.610184 1.695827 0.000000 4 C 3.430872 3.006654 2.407505 0.000000 5 H 4.146691 3.954609 3.187910 1.080260 0.000000 6 C 3.582379 2.684762 1.449282 1.506705 2.240194 7 H 4.374569 3.577976 2.014983 2.214541 2.499924 8 C 2.985195 2.671910 2.887520 1.343286 2.159982 9 H 3.412397 3.459904 3.885692 2.159281 2.600507 10 C 2.687219 1.877812 2.673998 2.408119 3.441165 11 H 3.002545 2.489662 3.669292 3.361081 4.317717 12 C 4.317435 3.076199 2.377807 2.466017 3.328894 13 C 3.897703 2.671411 2.877662 2.859637 3.886730 14 C 5.591979 4.297601 3.404947 3.553130 4.213704 15 H 6.149847 4.932180 3.723519 3.907886 4.353475 16 C 4.899374 3.666130 4.088125 4.143473 5.136770 17 H 5.841574 4.519744 4.688445 4.832762 5.766029 18 H 6.321331 4.960575 4.308900 4.446307 5.144425 19 H 5.072558 4.006167 4.788366 4.789459 5.789700 6 7 8 9 10 6 C 0.000000 7 H 1.106568 0.000000 8 C 2.407922 3.376924 0.000000 9 H 3.445237 4.341991 1.083813 0.000000 10 C 2.640373 3.746494 1.494534 2.227186 0.000000 11 H 3.744904 4.850839 2.183039 2.453397 1.105105 12 C 1.530653 2.229953 2.828934 3.853494 2.490174 13 C 2.499375 3.486264 2.472746 3.340703 1.507894 14 C 2.510133 2.705583 4.072159 5.048289 3.767414 15 H 2.774339 2.515255 4.704441 5.683390 4.614382 16 C 3.778592 4.687369 3.606646 4.289546 2.493718 17 H 4.270652 5.014113 4.497219 5.222426 3.498082 18 H 3.518057 3.786794 4.759534 5.668704 4.264852 19 H 4.628404 5.612295 3.985107 4.463711 2.769068 11 12 13 14 15 11 H 0.000000 12 C 3.466464 0.000000 13 C 2.195006 1.484701 0.000000 14 C 4.662813 1.333171 2.508839 0.000000 15 H 5.587590 2.129600 3.501557 1.081506 0.000000 16 C 2.666824 2.502547 1.336098 3.030907 4.111341 17 H 3.747071 2.799839 2.131689 2.824647 3.862938 18 H 4.991305 2.131473 2.815567 1.081570 1.803524 19 H 2.486030 3.497948 2.133655 4.109710 5.190144 16 17 18 19 16 C 0.000000 17 H 1.080831 0.000000 18 H 2.833569 2.258569 0.000000 19 H 1.079826 1.800405 3.867121 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 8 0 -2.734369 -0.266162 0.284874 2 16 0 -1.369656 -0.418325 0.777483 3 8 0 -0.616057 1.085855 0.990471 4 6 0 -0.181096 1.323871 -1.365422 5 1 0 -0.292612 2.208188 -1.975759 6 6 0 0.394172 1.458895 0.020577 7 1 0 0.662013 2.490719 0.317381 8 6 0 -0.544993 0.078926 -1.714860 9 1 0 -1.005103 -0.198487 -2.656132 10 6 0 -0.331291 -0.980529 -0.682620 11 1 0 -0.645100 -1.986564 -1.015297 12 6 0 1.523883 0.438599 0.180728 13 6 0 1.079895 -0.938299 -0.152982 14 6 0 2.749798 0.788596 0.570571 15 1 0 3.032511 1.805761 0.805312 16 6 0 1.823699 -2.038730 -0.008191 17 1 0 2.834475 -2.027962 0.374445 18 1 0 3.564323 0.086528 0.686519 19 1 0 1.482989 -3.030494 -0.265766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6671961 0.9780607 0.8634928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2038022667 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004948 -0.000231 0.001236 Ang= -0.59 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) = -0.340564682274E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 8 -0.001862115 -0.000469927 -0.000652178 2 16 0.001409205 0.000525935 0.001230306 3 8 0.000252382 -0.000437624 -0.001153900 4 6 0.000449774 0.000144227 -0.000362886 5 1 -0.000032837 0.000085204 0.000000705 6 6 -0.000787427 0.000898952 0.001304957 7 1 0.000011299 -0.000612023 0.000018823 8 6 -0.000104109 -0.000097967 0.000121164 9 1 -0.000017348 -0.000084593 0.000054014 10 6 -0.000159496 0.000209457 -0.001205974 11 1 0.000185876 -0.000100368 0.000177181 12 6 0.000143375 -0.000601837 -0.000123057 13 6 0.000204849 0.000552550 0.000230371 14 6 0.000108067 0.000275155 0.000051894 15 1 0.000012028 0.000048802 0.000034253 16 6 0.000090570 -0.000335041 0.000265928 17 1 0.000041131 0.000007066 0.000006929 18 1 0.000038195 0.000033444 -0.000022235 19 1 0.000016581 -0.000041414 0.000023706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862115 RMS 0.000531161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023533 RMS 0.000267224 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.88D-05 DEPred=-4.71D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 3.6731D+00 1.7305D-01 Trust test= 1.25D+00 RLast= 5.77D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00967 0.01189 0.01371 0.01504 0.01708 Eigenvalues --- 0.02280 0.02720 0.02834 0.02835 0.02840 Eigenvalues --- 0.02860 0.03814 0.05131 0.05657 0.06630 Eigenvalues --- 0.07481 0.08183 0.11610 0.11994 0.12810 Eigenvalues --- 0.14773 0.15981 0.15991 0.16000 0.16002 Eigenvalues --- 0.16066 0.16232 0.18214 0.20675 0.22425 Eigenvalues --- 0.24961 0.25100 0.26024 0.30056 0.31916 Eigenvalues --- 0.34085 0.34968 0.35027 0.35653 0.35977 Eigenvalues --- 0.36013 0.36031 0.36055 0.37468 0.41985 Eigenvalues --- 0.44048 0.50390 0.53277 0.56466 0.72390 Eigenvalues --- 1.14934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.13695789D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36288 -0.40079 0.03791 Iteration 1 RMS(Cart)= 0.00545156 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75684 -0.00202 -0.00051 -0.00195 -0.00246 2.75437 R2 3.20465 0.00019 0.00257 -0.00099 0.00158 3.20623 R3 3.54855 0.00037 0.00125 0.00319 0.00443 3.55298 R4 2.73875 -0.00099 -0.00022 -0.00135 -0.00156 2.73719 R5 2.04140 -0.00007 0.00007 -0.00012 -0.00004 2.04135 R6 2.84726 0.00051 -0.00159 0.00243 0.00084 2.84810 R7 2.53844 -0.00008 0.00005 0.00015 0.00020 2.53864 R8 2.09111 0.00061 0.00039 0.00178 0.00217 2.09328 R9 2.89251 -0.00037 -0.00145 -0.00061 -0.00205 2.89046 R10 2.04811 -0.00008 -0.00002 -0.00010 -0.00012 2.04799 R11 2.82426 -0.00008 -0.00062 0.00016 -0.00046 2.82380 R12 2.08835 -0.00012 0.00030 -0.00034 -0.00004 2.08830 R13 2.84951 -0.00043 -0.00047 -0.00099 -0.00146 2.84804 R14 2.80568 0.00008 0.00055 0.00029 0.00084 2.80652 R15 2.51933 -0.00035 0.00036 -0.00068 -0.00032 2.51901 R16 2.52486 -0.00040 0.00042 -0.00080 -0.00037 2.52448 R17 2.04375 -0.00005 0.00010 -0.00015 -0.00005 2.04370 R18 2.04387 -0.00001 0.00010 -0.00006 0.00004 2.04391 R19 2.04247 -0.00004 0.00011 -0.00015 -0.00004 2.04244 R20 2.04058 -0.00004 0.00003 -0.00012 -0.00010 2.04048 A1 1.94507 0.00007 -0.00078 0.00228 0.00150 1.94658 A2 1.86080 -0.00016 0.00057 -0.00089 -0.00031 1.86048 A3 1.68856 -0.00021 -0.00034 -0.00022 -0.00058 1.68798 A4 2.04206 0.00027 -0.00127 0.00096 -0.00032 2.04174 A5 2.07805 0.00008 0.00033 0.00079 0.00111 2.07917 A6 2.19413 -0.00002 -0.00004 -0.00020 -0.00024 2.19389 A7 2.01062 -0.00006 -0.00028 -0.00067 -0.00095 2.00967 A8 1.90329 0.00007 0.00058 -0.00048 0.00010 1.90339 A9 1.80208 -0.00001 -0.00240 0.00063 -0.00177 1.80032 A10 1.84717 -0.00003 0.00118 0.00064 0.00182 1.84899 A11 2.00723 -0.00001 -0.00010 -0.00021 -0.00031 2.00691 A12 1.89474 -0.00005 0.00071 -0.00013 0.00058 1.89532 A13 1.99857 0.00003 0.00004 -0.00035 -0.00031 1.99826 A14 2.18726 -0.00007 -0.00011 -0.00073 -0.00084 2.18642 A15 2.02482 0.00004 -0.00018 0.00057 0.00038 2.02520 A16 2.07042 0.00003 0.00034 0.00009 0.00043 2.07085 A17 1.81908 0.00010 0.00114 0.00049 0.00164 1.82072 A18 1.92795 -0.00002 0.00096 -0.00155 -0.00058 1.92737 A19 1.80905 -0.00033 -0.00196 -0.00330 -0.00527 1.80377 A20 1.97884 -0.00002 -0.00127 0.00024 -0.00104 1.97780 A21 1.93538 0.00009 0.00128 0.00153 0.00281 1.93820 A22 1.97902 0.00015 -0.00008 0.00205 0.00196 1.98099 A23 1.95406 -0.00004 -0.00027 0.00002 -0.00025 1.95381 A24 2.13445 0.00025 0.00027 0.00105 0.00131 2.13577 A25 2.19466 -0.00022 0.00001 -0.00106 -0.00105 2.19361 A26 1.96577 0.00013 -0.00055 0.00035 -0.00021 1.96556 A27 2.13648 0.00016 0.00015 0.00085 0.00099 2.13747 A28 2.18093 -0.00029 0.00040 -0.00121 -0.00082 2.18011 A29 2.15407 -0.00001 0.00009 -0.00008 0.00001 2.15407 A30 2.15729 -0.00004 -0.00005 -0.00024 -0.00029 2.15700 A31 1.97183 0.00005 -0.00003 0.00032 0.00029 1.97212 A32 2.15409 0.00000 0.00001 0.00002 0.00003 2.15411 A33 2.15910 -0.00002 0.00021 -0.00021 0.00000 2.15910 A34 1.96998 0.00002 -0.00022 0.00019 -0.00003 1.96995 D1 -1.85591 0.00005 -0.00344 -0.00371 -0.00714 -1.86306 D2 0.07869 -0.00020 -0.00318 -0.00417 -0.00734 0.07135 D3 0.98802 0.00009 0.00123 0.00485 0.00608 0.99410 D4 -1.14318 0.00006 0.00155 0.00509 0.00665 -1.13654 D5 3.01453 0.00009 0.00231 0.00541 0.00771 3.02225 D6 -1.01566 0.00014 0.00205 0.00272 0.00477 -1.01090 D7 3.13631 0.00011 0.00237 0.00296 0.00533 -3.14154 D8 1.01085 0.00014 0.00313 0.00327 0.00640 1.01725 D9 0.91602 0.00007 0.00337 0.00339 0.00677 0.92279 D10 3.05815 0.00009 0.00220 0.00326 0.00546 3.06361 D11 -1.11928 0.00011 0.00164 0.00344 0.00508 -1.11420 D12 2.01935 -0.00001 -0.00133 -0.00286 -0.00419 2.01516 D13 0.00554 -0.00003 0.00135 -0.00320 -0.00185 0.00369 D14 -2.25908 -0.00003 0.00074 -0.00242 -0.00167 -2.26075 D15 -1.09431 0.00003 -0.00158 0.00013 -0.00144 -1.09576 D16 -3.10812 0.00000 0.00110 -0.00021 0.00090 -3.10722 D17 0.91045 0.00000 0.00050 0.00057 0.00107 0.91152 D18 -0.00711 -0.00004 0.00087 -0.00056 0.00032 -0.00679 D19 -3.10806 -0.00004 -0.00059 0.00170 0.00111 -3.10695 D20 3.10442 -0.00007 0.00114 -0.00376 -0.00262 3.10180 D21 0.00346 -0.00007 -0.00031 -0.00150 -0.00182 0.00164 D22 1.10746 0.00003 0.00011 -0.00160 -0.00150 1.10596 D23 -2.03910 0.00007 0.00227 -0.00002 0.00226 -2.03684 D24 -0.93361 -0.00001 -0.00152 -0.00132 -0.00285 -0.93646 D25 2.20302 0.00003 0.00064 0.00026 0.00091 2.20392 D26 3.08018 0.00002 -0.00204 -0.00062 -0.00267 3.07751 D27 -0.06638 0.00006 0.00012 0.00096 0.00109 -0.06529 D28 1.04434 -0.00013 -0.00014 -0.00033 -0.00047 1.04387 D29 -3.14154 -0.00010 0.00108 -0.00176 -0.00068 3.14096 D30 -0.89189 0.00016 0.00100 0.00258 0.00359 -0.88830 D31 -2.05948 -0.00013 -0.00148 0.00179 0.00031 -2.05918 D32 0.03782 -0.00009 -0.00026 0.00035 0.00009 0.03791 D33 2.28748 0.00017 -0.00034 0.00470 0.00436 2.29184 D34 -1.13592 -0.00009 -0.00290 -0.00243 -0.00532 -1.14124 D35 2.00304 -0.00010 -0.00659 -0.00524 -0.01183 1.99121 D36 0.80674 -0.00011 -0.00205 -0.00290 -0.00496 0.80178 D37 -2.33748 -0.00012 -0.00574 -0.00572 -0.01147 -2.34895 D38 3.05630 0.00007 -0.00277 0.00047 -0.00229 3.05401 D39 -0.08792 0.00005 -0.00646 -0.00234 -0.00880 -0.09672 D40 0.08847 0.00015 0.00206 0.00265 0.00470 0.09317 D41 -3.05041 0.00017 0.00586 0.00554 0.01139 -3.03902 D42 -3.04795 0.00010 -0.00020 0.00099 0.00079 -3.04716 D43 0.09635 0.00012 0.00360 0.00388 0.00748 0.10383 D44 0.00633 0.00000 -0.00203 0.00020 -0.00183 0.00451 D45 -3.13683 0.00001 -0.00052 -0.00036 -0.00088 -3.13771 D46 -3.14093 0.00005 0.00045 0.00202 0.00247 -3.13846 D47 -0.00091 0.00006 0.00195 0.00146 0.00341 0.00251 D48 -3.13580 0.00000 0.00152 0.00178 0.00330 -3.13250 D49 0.01267 0.00000 0.00321 0.00099 0.00420 0.01688 D50 0.00283 -0.00001 -0.00263 -0.00139 -0.00403 -0.00120 D51 -3.13188 -0.00002 -0.00094 -0.00217 -0.00312 -3.13500 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.023007 0.001800 NO RMS Displacement 0.005455 0.001200 NO Predicted change in Energy=-1.522755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.838962 0.471307 2.842109 2 16 0 3.521026 0.034844 2.398259 3 8 0 3.468826 -1.644122 2.159496 4 6 0 4.579867 -1.491178 0.029416 5 1 0 5.361234 -2.128410 -0.358285 6 6 0 3.436042 -2.112372 0.789206 7 1 0 3.489589 -3.213454 0.897788 8 6 0 4.539639 -0.151966 -0.068549 9 1 0 5.292904 0.463490 -0.546378 10 6 0 3.376621 0.519006 0.587258 11 1 0 3.388493 1.618792 0.479862 12 6 0 2.122046 -1.596423 0.200320 13 6 0 2.076317 -0.112505 0.160864 14 6 0 1.157188 -2.415494 -0.218089 15 1 0 1.228349 -3.493536 -0.169466 16 6 0 1.011578 0.610333 -0.197555 17 1 0 0.069532 0.173936 -0.497989 18 1 0 0.222490 -2.072392 -0.640539 19 1 0 1.001728 1.689718 -0.224863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.457552 0.000000 3 O 2.611182 1.696662 0.000000 4 C 3.439436 3.010200 2.407290 0.000000 5 H 4.156179 3.957850 3.186686 1.080237 0.000000 6 C 3.585804 2.684550 1.448457 1.507150 2.241285 7 H 4.379344 3.578246 2.013738 2.215629 2.501618 8 C 2.991654 2.675372 2.887448 1.343392 2.159930 9 H 3.418767 3.463261 3.884718 2.158862 2.599614 10 C 2.687949 1.880157 2.675735 2.408283 3.441156 11 H 3.000133 2.491326 3.670726 3.360683 4.316912 12 C 4.316965 3.073941 2.377911 2.466002 3.329773 13 C 3.893857 2.667365 2.877406 2.861080 3.888968 14 C 5.590518 4.293852 3.404643 3.553921 4.216169 15 H 6.150292 4.929406 3.723457 3.909177 4.356600 16 C 4.889556 3.656059 4.083666 4.147355 5.142573 17 H 5.830279 4.507817 4.682175 4.836722 5.772558 18 H 6.317520 4.955309 4.308400 4.446728 5.146795 19 H 5.061147 3.995778 4.783955 4.794354 5.796654 6 7 8 9 10 6 C 0.000000 7 H 1.107718 0.000000 8 C 2.407667 3.377738 0.000000 9 H 3.444820 4.342519 1.083750 0.000000 10 C 2.639785 3.747058 1.494289 2.227184 0.000000 11 H 3.744268 4.851338 2.182082 2.452483 1.105081 12 C 1.529566 2.229668 2.829046 3.854236 2.489723 13 C 2.498626 3.486585 2.474297 3.343410 1.507119 14 C 2.509920 2.705922 4.072702 5.049799 3.766398 15 H 2.774991 2.516085 4.705413 5.685131 4.613913 16 C 3.776883 4.686327 3.611781 4.298022 2.493532 17 H 4.268192 5.011925 4.502498 5.231615 3.497667 18 H 3.517483 3.787137 4.759516 5.669979 4.262790 19 H 4.627105 5.611674 3.991623 4.474505 2.769517 11 12 13 14 15 11 H 0.000000 12 C 3.466935 0.000000 13 C 2.195667 1.485147 0.000000 14 C 4.662759 1.333002 2.508418 0.000000 15 H 5.587821 2.129430 3.501362 1.081481 0.000000 16 C 2.669384 2.502242 1.335900 3.029398 4.109685 17 H 3.749574 2.799039 2.131507 2.822497 3.860198 18 H 4.990363 2.131175 2.814264 1.081593 1.803693 19 H 2.489641 3.497802 2.133432 4.108160 5.188501 16 17 18 19 16 C 0.000000 17 H 1.080811 0.000000 18 H 2.831238 2.256038 0.000000 19 H 1.079775 1.800328 3.864385 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 8 0 -2.733046 -0.270958 0.290276 2 16 0 -1.366931 -0.422930 0.775138 3 8 0 -0.613795 1.081222 0.996431 4 6 0 -0.178508 1.338382 -1.357170 5 1 0 -0.290177 2.228539 -1.958886 6 6 0 0.397452 1.458331 0.030411 7 1 0 0.667847 2.487729 0.337437 8 6 0 -0.545929 0.097441 -1.717408 9 1 0 -1.009055 -0.169237 -2.660228 10 6 0 -0.332898 -0.972196 -0.695942 11 1 0 -0.650691 -1.973660 -1.038406 12 6 0 1.524380 0.435110 0.180829 13 6 0 1.076323 -0.938539 -0.162676 14 6 0 2.750959 0.777119 0.575072 15 1 0 3.037073 1.791082 0.819242 16 6 0 1.814007 -2.042540 -0.015602 17 1 0 2.822649 -2.037199 0.372684 18 1 0 3.562872 0.070983 0.684685 19 1 0 1.470389 -3.032116 -0.277482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641287 0.9790253 0.8643699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2029858224 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003724 -0.000263 0.000936 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340767728994E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 8 -0.000926697 -0.000269368 -0.000315490 2 16 0.000730639 0.000239963 0.000321148 3 8 0.000220448 0.000063460 -0.000780853 4 6 0.000299388 0.000274793 -0.000042451 5 1 -0.000140635 0.000036875 -0.000010638 6 6 -0.000095035 -0.000075692 0.001009808 7 1 0.000028999 -0.000195506 -0.000147015 8 6 -0.000194785 -0.000311709 0.000253503 9 1 -0.000050362 -0.000011386 0.000005834 10 6 0.000090628 0.000288925 -0.000606428 11 1 0.000065500 -0.000138856 0.000172495 12 6 -0.000206560 -0.000049818 -0.000047683 13 6 0.000137947 0.000164901 0.000257537 14 6 0.000033324 0.000085728 -0.000120560 15 1 0.000000144 0.000028915 0.000021912 16 6 -0.000049564 -0.000141729 0.000041114 17 1 0.000018194 0.000010203 0.000001150 18 1 0.000022513 0.000002366 -0.000023197 19 1 0.000015915 -0.000002066 0.000009815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009808 RMS 0.000283967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014665 RMS 0.000139595 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.03D-05 DEPred=-1.52D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 3.6731D+00 1.0952D-01 Trust test= 1.33D+00 RLast= 3.65D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00915 0.01022 0.01384 0.01532 0.01742 Eigenvalues --- 0.02292 0.02648 0.02825 0.02836 0.02837 Eigenvalues --- 0.02865 0.03784 0.04831 0.05780 0.06676 Eigenvalues --- 0.07498 0.08185 0.11826 0.12585 0.12942 Eigenvalues --- 0.14868 0.15975 0.15988 0.16000 0.16004 Eigenvalues --- 0.16070 0.16263 0.18429 0.20684 0.22622 Eigenvalues --- 0.24960 0.25186 0.25805 0.28423 0.31425 Eigenvalues --- 0.33951 0.34948 0.35034 0.35063 0.36012 Eigenvalues --- 0.36020 0.36045 0.36094 0.37724 0.42722 Eigenvalues --- 0.44394 0.50509 0.53767 0.56460 0.71698 Eigenvalues --- 1.07120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.53729309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51788 -0.50542 -0.12829 0.11582 Iteration 1 RMS(Cart)= 0.00366442 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75437 -0.00101 -0.00151 -0.00033 -0.00184 2.75254 R2 3.20623 0.00001 -0.00094 0.00158 0.00065 3.20687 R3 3.55298 -0.00008 0.00247 -0.00074 0.00173 3.55472 R4 2.73719 -0.00063 -0.00182 -0.00053 -0.00236 2.73483 R5 2.04135 -0.00012 -0.00021 -0.00015 -0.00036 2.04099 R6 2.84810 0.00013 0.00021 0.00033 0.00054 2.84864 R7 2.53864 -0.00019 -0.00012 -0.00004 -0.00016 2.53848 R8 2.09328 0.00018 0.00123 -0.00012 0.00111 2.09439 R9 2.89046 0.00015 -0.00066 0.00051 -0.00015 2.89031 R10 2.04799 -0.00004 -0.00014 0.00009 -0.00005 2.04794 R11 2.82380 -0.00017 -0.00041 -0.00038 -0.00078 2.82301 R12 2.08830 -0.00015 -0.00028 -0.00017 -0.00045 2.08785 R13 2.84804 -0.00013 -0.00084 -0.00006 -0.00090 2.84714 R14 2.80652 0.00002 0.00063 0.00003 0.00066 2.80718 R15 2.51901 -0.00007 -0.00012 0.00007 -0.00005 2.51896 R16 2.52448 -0.00007 -0.00004 -0.00001 -0.00006 2.52443 R17 2.04370 -0.00003 -0.00005 0.00000 -0.00006 2.04365 R18 2.04391 -0.00001 0.00003 -0.00001 0.00002 2.04393 R19 2.04244 -0.00002 -0.00002 -0.00002 -0.00005 2.04239 R20 2.04048 0.00000 -0.00002 0.00002 0.00000 2.04048 A1 1.94658 -0.00001 0.00152 -0.00093 0.00059 1.94716 A2 1.86048 -0.00005 -0.00090 0.00093 0.00003 1.86051 A3 1.68798 -0.00007 -0.00039 0.00040 0.00001 1.68799 A4 2.04174 0.00020 0.00074 -0.00036 0.00037 2.04211 A5 2.07917 -0.00003 0.00039 -0.00031 0.00008 2.07925 A6 2.19389 0.00003 0.00006 0.00028 0.00034 2.19423 A7 2.00967 0.00000 -0.00047 0.00009 -0.00038 2.00929 A8 1.90339 -0.00010 -0.00004 -0.00056 -0.00060 1.90279 A9 1.80032 0.00014 -0.00002 0.00123 0.00121 1.80153 A10 1.84899 0.00000 0.00088 0.00080 0.00168 1.85067 A11 2.00691 -0.00001 -0.00043 -0.00042 -0.00084 2.00607 A12 1.89532 -0.00007 -0.00013 -0.00073 -0.00086 1.89445 A13 1.99826 0.00004 -0.00014 -0.00013 -0.00026 1.99799 A14 2.18642 -0.00004 -0.00048 0.00003 -0.00045 2.18597 A15 2.02520 0.00012 0.00044 0.00049 0.00092 2.02613 A16 2.07085 -0.00008 0.00007 -0.00052 -0.00045 2.07040 A17 1.82072 -0.00007 0.00037 0.00024 0.00061 1.82132 A18 1.92737 -0.00002 -0.00122 0.00024 -0.00098 1.92639 A19 1.80377 -0.00009 -0.00218 -0.00115 -0.00332 1.80046 A20 1.97780 0.00007 0.00017 0.00013 0.00030 1.97810 A21 1.93820 0.00002 0.00093 0.00022 0.00114 1.93933 A22 1.98099 0.00005 0.00156 0.00020 0.00175 1.98274 A23 1.95381 -0.00005 -0.00017 0.00020 0.00003 1.95384 A24 2.13577 0.00014 0.00072 0.00006 0.00079 2.13655 A25 2.19361 -0.00009 -0.00056 -0.00026 -0.00081 2.19279 A26 1.96556 0.00008 -0.00006 0.00012 0.00006 1.96562 A27 2.13747 0.00008 0.00066 0.00003 0.00069 2.13817 A28 2.18011 -0.00016 -0.00064 -0.00015 -0.00078 2.17934 A29 2.15407 -0.00001 -0.00001 -0.00005 -0.00005 2.15402 A30 2.15700 0.00000 -0.00013 0.00007 -0.00006 2.15693 A31 1.97212 0.00001 0.00014 -0.00002 0.00012 1.97223 A32 2.15411 0.00002 0.00011 0.00005 0.00016 2.15427 A33 2.15910 -0.00003 -0.00009 -0.00008 -0.00016 2.15893 A34 1.96995 0.00001 -0.00002 0.00002 0.00000 1.96995 D1 -1.86306 0.00000 -0.00244 -0.00215 -0.00459 -1.86764 D2 0.07135 -0.00008 -0.00320 -0.00119 -0.00439 0.06695 D3 0.99410 0.00005 0.00360 0.00055 0.00414 0.99824 D4 -1.13654 0.00002 0.00381 0.00011 0.00394 -1.13260 D5 3.02225 0.00002 0.00388 0.00042 0.00430 3.02654 D6 -1.01090 0.00010 0.00235 0.00115 0.00349 -1.00741 D7 -3.14154 0.00007 0.00256 0.00072 0.00329 -3.13825 D8 1.01725 0.00006 0.00263 0.00102 0.00365 1.02090 D9 0.92279 -0.00001 0.00274 0.00093 0.00367 0.92645 D10 3.06361 0.00001 0.00221 0.00085 0.00306 3.06667 D11 -1.11420 0.00012 0.00244 0.00164 0.00408 -1.11012 D12 2.01516 0.00008 -0.00027 0.00081 0.00054 2.01570 D13 0.00369 -0.00003 0.00003 -0.00011 -0.00007 0.00362 D14 -2.26075 -0.00001 0.00068 0.00106 0.00175 -2.25900 D15 -1.09576 0.00005 0.00001 -0.00094 -0.00092 -1.09668 D16 -3.10722 -0.00005 0.00032 -0.00185 -0.00153 -3.10876 D17 0.91152 -0.00004 0.00097 -0.00068 0.00029 0.91180 D18 -0.00679 -0.00004 -0.00014 -0.00099 -0.00112 -0.00791 D19 -3.10695 -0.00005 -0.00094 -0.00093 -0.00186 -3.10881 D20 3.10180 -0.00002 -0.00043 0.00087 0.00044 3.10225 D21 0.00164 -0.00003 -0.00124 0.00094 -0.00030 0.00134 D22 1.10596 -0.00012 -0.00101 -0.00205 -0.00307 1.10289 D23 -2.03684 -0.00014 0.00052 -0.00383 -0.00331 -2.04015 D24 -0.93646 0.00004 -0.00137 -0.00146 -0.00282 -0.93928 D25 2.20392 0.00001 0.00016 -0.00323 -0.00307 2.20086 D26 3.07751 0.00008 -0.00056 -0.00014 -0.00070 3.07681 D27 -0.06529 0.00006 0.00097 -0.00191 -0.00094 -0.06624 D28 1.04387 -0.00005 -0.00033 -0.00101 -0.00133 1.04254 D29 3.14096 -0.00008 -0.00149 -0.00049 -0.00197 3.13899 D30 -0.88830 0.00007 0.00160 0.00010 0.00170 -0.88660 D31 -2.05918 -0.00007 -0.00106 -0.00096 -0.00202 -2.06120 D32 0.03791 -0.00009 -0.00222 -0.00044 -0.00266 0.03526 D33 2.29184 0.00006 0.00087 0.00014 0.00101 2.29285 D34 -1.14124 -0.00001 -0.00168 -0.00207 -0.00375 -1.14500 D35 1.99121 0.00002 -0.00371 -0.00221 -0.00592 1.98529 D36 0.80178 -0.00013 -0.00199 -0.00229 -0.00428 0.79751 D37 -2.34895 -0.00010 -0.00402 -0.00242 -0.00644 -2.35539 D38 3.05401 0.00004 0.00036 -0.00174 -0.00137 3.05264 D39 -0.09672 0.00007 -0.00167 -0.00187 -0.00354 -0.10026 D40 0.09317 0.00009 0.00187 0.00280 0.00468 0.09785 D41 -3.03902 0.00006 0.00396 0.00294 0.00689 -3.03212 D42 -3.04716 0.00011 0.00028 0.00465 0.00493 -3.04223 D43 0.10383 0.00008 0.00237 0.00478 0.00715 0.11098 D44 0.00451 0.00003 -0.00073 0.00158 0.00085 0.00536 D45 -3.13771 0.00004 0.00010 0.00140 0.00150 -3.13621 D46 -3.13846 0.00000 0.00102 -0.00045 0.00057 -3.13790 D47 0.00251 0.00001 0.00184 -0.00063 0.00122 0.00373 D48 -3.13250 -0.00002 0.00076 0.00013 0.00090 -3.13161 D49 0.01688 -0.00002 0.00116 0.00048 0.00163 0.01851 D50 -0.00120 0.00001 -0.00152 -0.00001 -0.00153 -0.00273 D51 -3.13500 0.00001 -0.00113 0.00033 -0.00080 -3.13580 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.015798 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-5.183701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.833398 0.476705 2.843340 2 16 0 3.518605 0.037035 2.396539 3 8 0 3.469859 -1.642622 2.159473 4 6 0 4.580427 -1.493072 0.030356 5 1 0 5.360765 -2.131385 -0.357112 6 6 0 3.435821 -2.112404 0.791058 7 1 0 3.488787 -3.214079 0.899893 8 6 0 4.540527 -0.154095 -0.069746 9 1 0 5.294106 0.459983 -0.548788 10 6 0 3.378074 0.519189 0.583746 11 1 0 3.391855 1.618679 0.475981 12 6 0 2.123020 -1.596422 0.199750 13 6 0 2.077119 -0.112146 0.160780 14 6 0 1.158673 -2.414613 -0.221463 15 1 0 1.228945 -3.492690 -0.172981 16 6 0 1.010152 0.609891 -0.192477 17 1 0 0.067347 0.172948 -0.489629 18 1 0 0.225604 -2.070612 -0.646799 19 1 0 0.999346 1.689285 -0.219055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456579 0.000000 3 O 2.611218 1.697004 0.000000 4 C 3.443384 3.011232 2.406006 0.000000 5 H 4.162108 3.959571 3.185533 1.080048 0.000000 6 C 3.587278 2.684121 1.447208 1.507436 2.241443 7 H 4.382562 3.579187 2.014045 2.215770 2.501318 8 C 2.994954 2.676456 2.886426 1.343306 2.159872 9 H 3.423311 3.465002 3.883748 2.158511 2.599302 10 C 2.688036 1.881074 2.676708 2.408545 3.441195 11 H 2.997755 2.491226 3.671010 3.360696 4.316669 12 C 4.316546 3.072738 2.378366 2.465406 3.328555 13 C 3.891008 2.664349 2.876952 2.861908 3.889457 14 C 5.590736 4.293458 3.406817 3.552611 4.213810 15 H 6.151939 4.929901 3.726229 3.907972 4.354192 16 C 4.883762 3.650138 4.081133 4.149575 5.144856 17 H 5.823761 4.501069 4.678796 4.838791 5.774755 18 H 6.316776 4.954587 4.310862 4.444837 5.143685 19 H 5.054559 3.989728 4.781468 4.797265 5.799876 6 7 8 9 10 6 C 0.000000 7 H 1.108305 0.000000 8 C 2.407557 3.377848 0.000000 9 H 3.444646 4.342417 1.083723 0.000000 10 C 2.640377 3.748266 1.493874 2.226503 0.000000 11 H 3.744621 4.852283 2.181741 2.451792 1.104845 12 C 1.529487 2.229874 2.827946 3.852908 2.489663 13 C 2.498870 3.487274 2.474526 3.343624 1.506641 14 C 2.510364 2.706661 4.070613 5.047004 3.765806 15 H 2.775763 2.517055 4.703557 5.682463 4.613736 16 C 3.776520 4.686113 3.614179 4.301360 2.493553 17 H 4.267272 5.010886 4.504731 5.234969 3.497561 18 H 3.517765 3.787894 4.756531 5.665971 4.261382 19 H 4.627049 5.611804 3.995035 4.479383 2.769831 11 12 13 14 15 11 H 0.000000 12 C 3.467437 0.000000 13 C 2.196278 1.485496 0.000000 14 C 4.662721 1.332974 2.508188 0.000000 15 H 5.587971 2.129349 3.501267 1.081452 0.000000 16 C 2.671516 2.502026 1.335870 3.028287 4.108457 17 H 3.751652 2.798518 2.131548 2.821060 3.858300 18 H 4.989654 2.131123 2.813517 1.081604 1.803747 19 H 2.492421 3.497701 2.133313 4.106991 5.187264 16 17 18 19 16 C 0.000000 17 H 1.080786 0.000000 18 H 2.829668 2.254619 0.000000 19 H 1.079775 1.800308 3.862443 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 8 0 -2.732502 -0.273252 0.291199 2 16 0 -1.366209 -0.425811 0.772439 3 8 0 -0.613533 1.078011 1.000082 4 6 0 -0.176112 1.347494 -1.350431 5 1 0 -0.284922 2.241040 -1.947289 6 6 0 0.399025 1.458303 0.038563 7 1 0 0.671767 2.486141 0.350811 8 6 0 -0.544667 0.109137 -1.718005 9 1 0 -1.007036 -0.151191 -2.662938 10 6 0 -0.333798 -0.967271 -0.703836 11 1 0 -0.654455 -1.965576 -1.052043 12 6 0 1.524535 0.432678 0.182258 13 6 0 1.073656 -0.938984 -0.166957 14 6 0 2.752674 0.769954 0.575629 15 1 0 3.041393 1.781957 0.824689 16 6 0 1.807932 -2.045093 -0.018928 17 1 0 2.815211 -2.043113 0.372841 18 1 0 3.563462 0.061572 0.678994 19 1 0 1.462740 -3.033242 -0.284102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6632589 0.9797534 0.8646446 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2170128710 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002326 0.000049 0.000640 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340842417126E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 8 -0.000212384 -0.000075212 -0.000048867 2 16 0.000191378 0.000074460 -0.000035311 3 8 0.000102086 0.000166608 -0.000219735 4 6 0.000114705 0.000201630 -0.000095702 5 1 -0.000054713 0.000005649 0.000014095 6 6 0.000102384 -0.000425329 0.000425520 7 1 -0.000011797 0.000066603 -0.000091203 8 6 -0.000033957 -0.000235525 0.000122651 9 1 0.000003622 0.000015813 -0.000004356 10 6 0.000066662 0.000188017 -0.000105008 11 1 -0.000006722 -0.000067585 0.000066263 12 6 -0.000314144 0.000158040 -0.000012394 13 6 -0.000034044 -0.000079805 0.000117036 14 6 0.000091865 0.000031879 -0.000139516 15 1 -0.000005092 0.000013811 0.000016496 16 6 -0.000027862 -0.000043819 -0.000041084 17 1 0.000006598 0.000004724 0.000018535 18 1 0.000013357 -0.000007459 0.000001259 19 1 0.000008057 0.000007498 0.000011321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425520 RMS 0.000128833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240074 RMS 0.000053310 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -7.47D-06 DEPred=-5.18D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 3.6731D+00 7.1090D-02 Trust test= 1.44D+00 RLast= 2.37D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00735 0.01028 0.01384 0.01548 0.01913 Eigenvalues --- 0.02145 0.02551 0.02826 0.02837 0.02837 Eigenvalues --- 0.02874 0.03782 0.04714 0.05664 0.06655 Eigenvalues --- 0.07514 0.08189 0.11513 0.12046 0.13028 Eigenvalues --- 0.15176 0.15969 0.15991 0.16000 0.16003 Eigenvalues --- 0.16072 0.16237 0.18973 0.20824 0.22690 Eigenvalues --- 0.24474 0.24980 0.25361 0.28337 0.31445 Eigenvalues --- 0.34064 0.34925 0.35030 0.35541 0.36012 Eigenvalues --- 0.36025 0.36046 0.36157 0.37423 0.42873 Eigenvalues --- 0.44103 0.51573 0.53634 0.56467 0.71748 Eigenvalues --- 1.04871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.49205641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85400 -1.11539 0.17201 0.15514 -0.06575 Iteration 1 RMS(Cart)= 0.00295849 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75254 -0.00023 -0.00069 -0.00007 -0.00077 2.75177 R2 3.20687 -0.00002 0.00042 0.00034 0.00076 3.20763 R3 3.55472 -0.00010 -0.00005 -0.00027 -0.00033 3.55439 R4 2.73483 -0.00014 -0.00106 -0.00041 -0.00147 2.73336 R5 2.04099 -0.00005 -0.00022 -0.00004 -0.00026 2.04074 R6 2.84864 0.00008 0.00072 -0.00010 0.00062 2.84926 R7 2.53848 -0.00013 -0.00009 -0.00025 -0.00034 2.53814 R8 2.09439 -0.00008 0.00024 -0.00035 -0.00011 2.09428 R9 2.89031 0.00024 0.00054 0.00013 0.00068 2.89099 R10 2.04794 0.00001 0.00003 0.00007 0.00010 2.04804 R11 2.82301 0.00000 -0.00032 0.00035 0.00003 2.82304 R12 2.08785 -0.00007 -0.00031 -0.00003 -0.00034 2.08751 R13 2.84714 0.00007 -0.00024 0.00017 -0.00006 2.84707 R14 2.80718 -0.00006 0.00012 -0.00019 -0.00007 2.80711 R15 2.51896 -0.00006 -0.00006 -0.00009 -0.00016 2.51880 R16 2.52443 0.00000 -0.00012 0.00014 0.00002 2.52445 R17 2.04365 -0.00001 -0.00005 0.00000 -0.00004 2.04361 R18 2.04393 -0.00001 -0.00002 -0.00002 -0.00004 2.04389 R19 2.04239 -0.00001 -0.00005 0.00000 -0.00005 2.04234 R20 2.04048 0.00001 0.00000 0.00004 0.00004 2.04052 A1 1.94716 -0.00001 -0.00008 -0.00042 -0.00050 1.94667 A2 1.86051 0.00003 0.00034 0.00022 0.00056 1.86107 A3 1.68799 -0.00001 0.00028 -0.00032 -0.00003 1.68796 A4 2.04211 0.00008 0.00024 0.00025 0.00050 2.04262 A5 2.07925 -0.00003 -0.00021 -0.00009 -0.00029 2.07895 A6 2.19423 0.00002 0.00027 0.00010 0.00037 2.19460 A7 2.00929 0.00001 -0.00002 -0.00007 -0.00010 2.00920 A8 1.90279 -0.00008 -0.00062 0.00034 -0.00029 1.90250 A9 1.80153 0.00010 0.00161 -0.00001 0.00160 1.80313 A10 1.85067 0.00000 0.00072 0.00053 0.00124 1.85191 A11 2.00607 0.00001 -0.00048 0.00006 -0.00042 2.00565 A12 1.89445 -0.00005 -0.00084 -0.00066 -0.00150 1.89295 A13 1.99799 0.00002 -0.00016 -0.00012 -0.00029 1.99770 A14 2.18597 -0.00002 -0.00012 -0.00007 -0.00019 2.18578 A15 2.02613 0.00006 0.00061 0.00001 0.00063 2.02675 A16 2.07040 -0.00004 -0.00050 0.00007 -0.00043 2.06997 A17 1.82132 -0.00006 0.00006 0.00001 0.00008 1.82140 A18 1.92639 -0.00002 -0.00045 -0.00009 -0.00054 1.92584 A19 1.80046 0.00002 -0.00128 -0.00010 -0.00138 1.79908 A20 1.97810 0.00005 0.00047 0.00008 0.00056 1.97866 A21 1.93933 0.00000 0.00020 0.00019 0.00039 1.93973 A22 1.98274 0.00000 0.00074 -0.00012 0.00062 1.98336 A23 1.95384 -0.00002 0.00017 -0.00010 0.00007 1.95391 A24 2.13655 0.00001 0.00024 -0.00014 0.00010 2.13665 A25 2.19279 0.00001 -0.00042 0.00024 -0.00018 2.19262 A26 1.96562 0.00003 0.00021 -0.00005 0.00016 1.96578 A27 2.13817 0.00002 0.00023 0.00001 0.00023 2.13840 A28 2.17934 -0.00005 -0.00043 0.00004 -0.00039 2.17895 A29 2.15402 -0.00001 -0.00006 0.00000 -0.00006 2.15396 A30 2.15693 0.00001 0.00002 0.00002 0.00004 2.15698 A31 1.97223 0.00000 0.00004 -0.00002 0.00002 1.97225 A32 2.15427 0.00001 0.00008 0.00002 0.00010 2.15437 A33 2.15893 -0.00001 -0.00014 0.00000 -0.00014 2.15879 A34 1.96995 0.00001 0.00006 -0.00002 0.00005 1.97000 D1 -1.86764 -0.00003 -0.00188 -0.00044 -0.00233 -1.86997 D2 0.06695 -0.00001 -0.00140 -0.00046 -0.00186 0.06510 D3 0.99824 0.00002 0.00144 -0.00029 0.00115 0.99939 D4 -1.13260 0.00000 0.00109 -0.00035 0.00073 -1.13187 D5 3.02654 0.00000 0.00118 -0.00011 0.00107 3.02761 D6 -1.00741 0.00003 0.00132 0.00023 0.00155 -1.00585 D7 -3.13825 0.00001 0.00097 0.00016 0.00113 -3.13712 D8 1.02090 0.00001 0.00106 0.00040 0.00147 1.02236 D9 0.92645 -0.00002 0.00097 0.00024 0.00121 0.92766 D10 3.06667 0.00000 0.00099 0.00048 0.00146 3.06814 D11 -1.11012 0.00007 0.00187 0.00057 0.00244 -1.10768 D12 2.01570 0.00005 0.00093 -0.00085 0.00008 2.01578 D13 0.00362 -0.00003 -0.00038 -0.00111 -0.00148 0.00214 D14 -2.25900 -0.00002 0.00099 -0.00041 0.00059 -2.25842 D15 -1.09668 0.00005 -0.00042 0.00118 0.00076 -1.09592 D16 -3.10876 -0.00003 -0.00172 0.00092 -0.00080 -3.10956 D17 0.91180 -0.00002 -0.00035 0.00162 0.00127 0.91307 D18 -0.00791 -0.00001 -0.00109 0.00108 -0.00002 -0.00793 D19 -3.10881 -0.00002 -0.00100 0.00063 -0.00037 -3.10919 D20 3.10225 -0.00001 0.00035 -0.00111 -0.00076 3.10148 D21 0.00134 -0.00002 0.00044 -0.00155 -0.00112 0.00022 D22 1.10289 -0.00010 -0.00214 -0.00106 -0.00320 1.09970 D23 -2.04015 -0.00013 -0.00362 -0.00235 -0.00597 -2.04613 D24 -0.93928 0.00001 -0.00137 -0.00140 -0.00277 -0.94205 D25 2.20086 -0.00002 -0.00285 -0.00269 -0.00554 2.19531 D26 3.07681 0.00003 0.00017 -0.00081 -0.00064 3.07617 D27 -0.06624 0.00000 -0.00132 -0.00210 -0.00342 -0.06965 D28 1.04254 0.00001 -0.00094 0.00110 0.00016 1.04269 D29 3.13899 -0.00002 -0.00119 0.00105 -0.00015 3.13884 D30 -0.88660 0.00002 0.00041 0.00113 0.00154 -0.88506 D31 -2.06120 0.00000 -0.00087 0.00069 -0.00018 -2.06138 D32 0.03526 -0.00003 -0.00112 0.00063 -0.00049 0.03477 D33 2.29285 0.00001 0.00049 0.00071 0.00120 2.29405 D34 -1.14500 0.00000 -0.00168 -0.00096 -0.00264 -1.14763 D35 1.98529 0.00002 -0.00164 -0.00094 -0.00258 1.98271 D36 0.79751 -0.00006 -0.00217 -0.00092 -0.00308 0.79442 D37 -2.35539 -0.00004 -0.00213 -0.00090 -0.00303 -2.35842 D38 3.05264 0.00001 -0.00070 -0.00073 -0.00143 3.05121 D39 -0.10026 0.00003 -0.00066 -0.00071 -0.00137 -0.10163 D40 0.09785 0.00004 0.00257 0.00112 0.00368 0.10153 D41 -3.03212 0.00001 0.00252 0.00110 0.00362 -3.02850 D42 -3.04223 0.00007 0.00411 0.00246 0.00657 -3.03566 D43 0.11098 0.00004 0.00407 0.00244 0.00650 0.11748 D44 0.00536 0.00003 0.00156 0.00097 0.00253 0.00789 D45 -3.13621 0.00002 0.00136 0.00074 0.00209 -3.13411 D46 -3.13790 0.00000 -0.00013 -0.00050 -0.00064 -3.13853 D47 0.00373 -0.00001 -0.00034 -0.00074 -0.00107 0.00265 D48 -3.13161 0.00000 0.00002 0.00062 0.00064 -3.13097 D49 0.01851 -0.00002 0.00006 -0.00023 -0.00017 0.01834 D50 -0.00273 0.00003 0.00007 0.00064 0.00071 -0.00202 D51 -3.13580 0.00001 0.00011 -0.00021 -0.00010 -3.13590 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012975 0.001800 NO RMS Displacement 0.002959 0.001200 NO Predicted change in Energy=-1.448437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.832716 0.479816 2.842728 2 16 0 3.518635 0.039821 2.395475 3 8 0 3.470790 -1.640562 2.160512 4 6 0 4.579617 -1.494630 0.030922 5 1 0 5.359157 -2.133995 -0.356039 6 6 0 3.435178 -2.112506 0.793706 7 1 0 3.487484 -3.214139 0.902688 8 6 0 4.540439 -0.155907 -0.070439 9 1 0 5.294332 0.457150 -0.550413 10 6 0 3.378666 0.519458 0.582150 11 1 0 3.393175 1.618664 0.473447 12 6 0 2.122927 -1.596254 0.200491 13 6 0 2.076919 -0.112008 0.161945 14 6 0 1.160511 -2.414209 -0.225310 15 1 0 1.230896 -3.492288 -0.177549 16 6 0 1.008910 0.609655 -0.188963 17 1 0 0.065430 0.172493 -0.483543 18 1 0 0.228904 -2.070058 -0.653665 19 1 0 0.997747 1.689073 -0.215277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456173 0.000000 3 O 2.610798 1.697404 0.000000 4 C 3.445106 3.011866 2.405400 0.000000 5 H 4.164285 3.960282 3.184720 1.079912 0.000000 6 C 3.587721 2.684239 1.446430 1.507763 2.241444 7 H 4.383915 3.580173 2.014583 2.215726 2.500852 8 C 2.996016 2.676402 2.885393 1.343126 2.159792 9 H 3.424472 3.464898 3.882630 2.158289 2.599234 10 C 2.688131 1.880902 2.676826 2.408876 3.441418 11 H 2.997123 2.490518 3.670799 3.360963 4.316896 12 C 4.316763 3.072898 2.379156 2.464631 3.327473 13 C 3.889893 2.662753 2.876390 2.862221 3.889708 14 C 5.592256 4.295523 3.409995 3.549868 4.210016 15 H 6.154087 4.932544 3.729952 3.904873 4.349639 16 C 4.881547 3.647294 4.079750 4.150459 5.145890 17 H 5.821129 4.497885 4.677036 4.839612 5.775784 18 H 6.318363 4.956932 4.314381 4.441675 5.139277 19 H 5.051801 3.986344 4.779831 4.798580 5.801514 6 7 8 9 10 6 C 0.000000 7 H 1.108246 0.000000 8 C 2.407618 3.377643 0.000000 9 H 3.444741 4.342184 1.083775 0.000000 10 C 2.641057 3.748911 1.493890 2.226288 0.000000 11 H 3.745125 4.852744 2.182001 2.451897 1.104663 12 C 1.529845 2.229944 2.827078 3.852030 2.489735 13 C 2.499196 3.487350 2.474845 3.344120 1.506607 14 C 2.510683 2.706856 4.067902 5.043696 3.765448 15 H 2.775967 2.517234 4.700636 5.678785 4.613476 16 C 3.776582 4.685769 3.615499 4.303341 2.493691 17 H 4.267058 5.010126 4.506018 5.237071 3.497658 18 H 3.518079 3.788073 4.753258 5.661802 4.260731 19 H 4.627215 5.611606 3.996949 4.482253 2.769958 11 12 13 14 15 11 H 0.000000 12 C 3.467526 0.000000 13 C 2.196540 1.485459 0.000000 14 C 4.662307 1.332891 2.507967 0.000000 15 H 5.587582 2.129219 3.501043 1.081429 0.000000 16 C 2.672379 2.501748 1.335881 3.027879 4.107960 17 H 3.752482 2.798152 2.131592 2.820799 3.857791 18 H 4.988954 2.131055 2.813244 1.081582 1.803722 19 H 2.493466 3.497466 2.133261 4.106521 5.186741 16 17 18 19 16 C 0.000000 17 H 1.080759 0.000000 18 H 2.829349 2.254927 0.000000 19 H 1.079797 1.800332 3.861912 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 8 0 -2.732842 -0.273076 0.289505 2 16 0 -1.366921 -0.428031 0.769809 3 8 0 -0.614068 1.075324 1.002864 4 6 0 -0.173266 1.353054 -1.345435 5 1 0 -0.280266 2.248952 -1.938838 6 6 0 0.399971 1.458255 0.045134 7 1 0 0.674329 2.484612 0.360613 8 6 0 -0.542991 0.116638 -1.717680 9 1 0 -1.004889 -0.139570 -2.664029 10 6 0 -0.334236 -0.964350 -0.707931 11 1 0 -0.655955 -1.960789 -1.059907 12 6 0 1.524853 0.430789 0.184345 13 6 0 1.072135 -0.939387 -0.168152 14 6 0 2.754671 0.765970 0.573960 15 1 0 3.044979 1.776979 0.825099 16 6 0 1.804473 -2.046835 -0.020437 17 1 0 2.810713 -2.047170 0.373923 18 1 0 3.565288 0.056707 0.672281 19 1 0 1.458169 -3.034011 -0.287866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636040 0.9800242 0.8644429 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2231039473 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001484 0.000182 0.000449 Ang= -0.18 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) = -0.340867115100E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 8 0.000086748 0.000035131 0.000050901 2 16 -0.000032884 -0.000118252 -0.000064863 3 8 0.000015150 0.000160568 0.000065583 4 6 0.000052875 0.000015679 0.000060282 5 1 -0.000001617 -0.000013379 -0.000022119 6 6 0.000040585 -0.000253452 -0.000065205 7 1 -0.000022332 0.000078140 0.000022241 8 6 -0.000021573 0.000031667 0.000013339 9 1 -0.000000523 0.000012165 -0.000012285 10 6 0.000050401 0.000022308 0.000026145 11 1 -0.000010316 -0.000006600 -0.000028033 12 6 -0.000114128 0.000128228 0.000014157 13 6 -0.000065298 -0.000059578 0.000000268 14 6 0.000027216 -0.000037828 -0.000081723 15 1 -0.000006162 -0.000002967 0.000001621 16 6 -0.000008289 0.000014363 0.000026861 17 1 0.000005152 -0.000002136 0.000001654 18 1 -0.000000470 -0.000005873 0.000000789 19 1 0.000005466 0.000001818 -0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253452 RMS 0.000059189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111088 RMS 0.000026939 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.47D-06 DEPred=-1.45D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 3.6731D+00 5.3070D-02 Trust test= 1.71D+00 RLast= 1.77D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00543 0.01033 0.01404 0.01480 0.01668 Eigenvalues --- 0.02078 0.02535 0.02832 0.02835 0.02843 Eigenvalues --- 0.02875 0.03754 0.05151 0.05556 0.06600 Eigenvalues --- 0.07492 0.08297 0.10847 0.12009 0.12944 Eigenvalues --- 0.14912 0.15977 0.15991 0.15998 0.16005 Eigenvalues --- 0.16078 0.16245 0.18343 0.20707 0.22631 Eigenvalues --- 0.24733 0.24979 0.25903 0.28787 0.31931 Eigenvalues --- 0.34123 0.34966 0.35027 0.35886 0.36014 Eigenvalues --- 0.36029 0.36066 0.36095 0.37370 0.42261 Eigenvalues --- 0.44128 0.50560 0.54235 0.56621 0.72608 Eigenvalues --- 1.08443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.85018561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15945 0.01222 -0.29490 0.13410 -0.01087 Iteration 1 RMS(Cart)= 0.00166838 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75177 0.00010 -0.00015 0.00000 -0.00015 2.75162 R2 3.20763 -0.00008 0.00013 0.00001 0.00014 3.20777 R3 3.55439 0.00000 -0.00026 0.00022 -0.00004 3.55435 R4 2.73336 0.00008 -0.00044 0.00035 -0.00010 2.73326 R5 2.04074 0.00001 -0.00009 0.00007 -0.00002 2.04072 R6 2.84926 0.00003 0.00004 0.00028 0.00032 2.84958 R7 2.53814 0.00003 -0.00010 0.00012 0.00002 2.53816 R8 2.09428 -0.00008 -0.00008 -0.00016 -0.00024 2.09404 R9 2.89099 0.00011 0.00029 0.00008 0.00037 2.89135 R10 2.04804 0.00001 0.00002 0.00004 0.00007 2.04810 R11 2.82304 -0.00002 -0.00009 -0.00006 -0.00015 2.82289 R12 2.08751 0.00000 -0.00011 0.00000 -0.00011 2.08740 R13 2.84707 0.00007 0.00000 0.00004 0.00004 2.84712 R14 2.80711 -0.00002 0.00001 -0.00012 -0.00011 2.80700 R15 2.51880 0.00004 0.00002 -0.00001 0.00001 2.51881 R16 2.52445 0.00000 0.00005 -0.00008 -0.00003 2.52442 R17 2.04361 0.00000 -0.00001 0.00000 0.00000 2.04360 R18 2.04389 0.00000 -0.00001 -0.00001 -0.00002 2.04388 R19 2.04234 0.00000 -0.00001 -0.00002 -0.00003 2.04231 R20 2.04052 0.00000 0.00002 -0.00001 0.00001 2.04053 A1 1.94667 0.00001 -0.00019 0.00029 0.00009 1.94676 A2 1.86107 0.00003 0.00016 0.00022 0.00038 1.86144 A3 1.68796 0.00002 0.00006 -0.00001 0.00005 1.68801 A4 2.04262 0.00001 0.00014 0.00004 0.00018 2.04279 A5 2.07895 0.00000 -0.00016 0.00006 -0.00010 2.07885 A6 2.19460 0.00001 0.00014 -0.00003 0.00011 2.19471 A7 2.00920 0.00000 0.00003 0.00000 0.00003 2.00923 A8 1.90250 -0.00005 -0.00014 -0.00033 -0.00048 1.90203 A9 1.80313 0.00002 0.00060 -0.00017 0.00043 1.80356 A10 1.85191 0.00001 0.00030 0.00011 0.00041 1.85232 A11 2.00565 0.00002 -0.00017 0.00032 0.00015 2.00580 A12 1.89295 0.00000 -0.00043 -0.00001 -0.00044 1.89251 A13 1.99770 0.00000 -0.00005 0.00003 -0.00002 1.99768 A14 2.18578 0.00001 -0.00001 -0.00002 -0.00003 2.18575 A15 2.02675 0.00001 0.00020 0.00002 0.00022 2.02697 A16 2.06997 -0.00001 -0.00019 0.00000 -0.00019 2.06979 A17 1.82140 -0.00003 -0.00005 0.00001 -0.00004 1.82136 A18 1.92584 0.00001 -0.00014 0.00021 0.00007 1.92591 A19 1.79908 0.00002 -0.00020 -0.00034 -0.00055 1.79853 A20 1.97866 0.00000 0.00022 -0.00006 0.00016 1.97882 A21 1.93973 0.00001 -0.00004 0.00028 0.00024 1.93996 A22 1.98336 -0.00002 0.00015 -0.00011 0.00004 1.98341 A23 1.95391 -0.00001 0.00004 0.00004 0.00007 1.95398 A24 2.13665 -0.00003 0.00000 -0.00014 -0.00015 2.13651 A25 2.19262 0.00004 -0.00004 0.00010 0.00007 2.19268 A26 1.96578 0.00000 0.00004 0.00002 0.00007 1.96584 A27 2.13840 -0.00002 0.00004 -0.00007 -0.00003 2.13837 A28 2.17895 0.00002 -0.00008 0.00004 -0.00004 2.17891 A29 2.15396 0.00000 -0.00002 0.00002 0.00000 2.15396 A30 2.15698 0.00000 0.00003 0.00000 0.00003 2.15701 A31 1.97225 -0.00001 -0.00001 -0.00002 -0.00004 1.97222 A32 2.15437 0.00000 0.00004 -0.00004 0.00000 2.15437 A33 2.15879 0.00000 -0.00004 0.00000 -0.00005 2.15874 A34 1.97000 0.00000 0.00000 0.00004 0.00005 1.97005 D1 -1.86997 -0.00002 -0.00039 -0.00015 -0.00055 -1.87052 D2 0.06510 0.00002 -0.00025 0.00017 -0.00008 0.06501 D3 0.99939 0.00000 0.00018 0.00021 0.00039 0.99979 D4 -1.13187 0.00001 0.00002 0.00017 0.00019 -1.13168 D5 3.02761 0.00001 0.00003 0.00039 0.00042 3.02803 D6 -1.00585 -0.00003 0.00032 -0.00015 0.00017 -1.00568 D7 -3.13712 -0.00002 0.00016 -0.00020 -0.00003 -3.13715 D8 1.02236 -0.00002 0.00017 0.00002 0.00020 1.02256 D9 0.92766 -0.00001 0.00010 -0.00006 0.00004 0.92770 D10 3.06814 0.00000 0.00016 0.00006 0.00021 3.06835 D11 -1.10768 0.00001 0.00051 0.00006 0.00058 -1.10710 D12 2.01578 0.00002 0.00056 0.00029 0.00086 2.01663 D13 0.00214 0.00001 0.00001 0.00054 0.00055 0.00269 D14 -2.25842 0.00000 0.00061 0.00024 0.00085 -2.25757 D15 -1.09592 -0.00001 0.00009 -0.00056 -0.00047 -1.09639 D16 -3.10956 -0.00001 -0.00047 -0.00031 -0.00077 -3.11033 D17 0.91307 -0.00002 0.00013 -0.00061 -0.00048 0.91260 D18 -0.00793 0.00000 -0.00020 -0.00036 -0.00056 -0.00849 D19 -3.10919 0.00000 -0.00052 -0.00014 -0.00066 -3.10984 D20 3.10148 0.00002 0.00030 0.00056 0.00086 3.10235 D21 0.00022 0.00002 -0.00001 0.00078 0.00077 0.00099 D22 1.09970 -0.00005 -0.00085 -0.00090 -0.00175 1.09795 D23 -2.04613 -0.00006 -0.00172 -0.00155 -0.00328 -2.04940 D24 -0.94205 0.00000 -0.00062 -0.00057 -0.00119 -0.94324 D25 2.19531 -0.00001 -0.00150 -0.00122 -0.00272 2.19260 D26 3.07617 -0.00003 0.00004 -0.00103 -0.00099 3.07518 D27 -0.06965 -0.00004 -0.00084 -0.00168 -0.00252 -0.07217 D28 1.04269 0.00001 -0.00015 -0.00040 -0.00055 1.04215 D29 3.13884 0.00001 -0.00023 -0.00017 -0.00040 3.13844 D30 -0.88506 -0.00001 0.00013 -0.00012 0.00000 -0.88506 D31 -2.06138 0.00001 -0.00045 -0.00019 -0.00064 -2.06202 D32 0.03477 0.00000 -0.00053 0.00004 -0.00049 0.03428 D33 2.29405 -0.00001 -0.00017 0.00008 -0.00009 2.29396 D34 -1.14763 0.00000 -0.00051 -0.00092 -0.00143 -1.14906 D35 1.98271 0.00001 -0.00019 -0.00101 -0.00120 1.98151 D36 0.79442 -0.00001 -0.00068 -0.00097 -0.00165 0.79277 D37 -2.35842 0.00000 -0.00037 -0.00106 -0.00143 -2.35985 D38 3.05121 -0.00002 -0.00028 -0.00090 -0.00119 3.05002 D39 -0.10163 -0.00001 0.00003 -0.00099 -0.00096 -0.10259 D40 0.10153 0.00002 0.00088 0.00126 0.00214 0.10367 D41 -3.02850 0.00001 0.00055 0.00135 0.00191 -3.02660 D42 -3.03566 0.00003 0.00179 0.00193 0.00373 -3.03194 D43 0.11748 0.00002 0.00147 0.00203 0.00350 0.12098 D44 0.00789 0.00001 0.00071 0.00053 0.00124 0.00913 D45 -3.13411 0.00001 0.00068 0.00033 0.00101 -3.13310 D46 -3.13853 0.00000 -0.00029 -0.00021 -0.00050 -3.13903 D47 0.00265 -0.00001 -0.00032 -0.00041 -0.00074 0.00191 D48 -3.13097 0.00000 -0.00009 0.00012 0.00003 -3.13094 D49 0.01834 0.00001 -0.00016 0.00038 0.00022 0.01856 D50 -0.00202 0.00000 0.00026 0.00002 0.00028 -0.00174 D51 -3.13590 0.00001 0.00020 0.00028 0.00048 -3.13543 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007267 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-4.620830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.833064 0.481232 2.842281 2 16 0 3.519089 0.041185 2.395024 3 8 0 3.470791 -1.639439 2.161348 4 6 0 4.579450 -1.495374 0.031892 5 1 0 5.358468 -2.135280 -0.355200 6 6 0 3.434706 -2.112644 0.795045 7 1 0 3.486537 -3.214115 0.904578 8 6 0 4.540214 -0.156751 -0.070870 9 1 0 5.293880 0.455792 -0.551935 10 6 0 3.378910 0.519552 0.581402 11 1 0 3.393628 1.618609 0.471844 12 6 0 2.122779 -1.596154 0.200821 13 6 0 2.076667 -0.111958 0.162717 14 6 0 1.161559 -2.414151 -0.227607 15 1 0 1.232222 -3.492236 -0.180461 16 6 0 1.008244 0.609699 -0.186877 17 1 0 0.064427 0.172543 -0.480326 18 1 0 0.230653 -2.070059 -0.657510 19 1 0 0.997142 1.689122 -0.213300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456094 0.000000 3 O 2.610881 1.697479 0.000000 4 C 3.445225 3.011606 2.405091 0.000000 5 H 4.164861 3.960309 3.184681 1.079902 0.000000 6 C 3.588143 2.684406 1.446378 1.507934 2.241525 7 H 4.384452 3.580429 2.014777 2.215878 2.501010 8 C 2.996537 2.676287 2.885278 1.343134 2.159852 9 H 3.425449 3.465018 3.882724 2.158312 2.599333 10 C 2.688420 1.880879 2.676922 2.408980 3.441512 11 H 2.997428 2.490508 3.670866 3.361045 4.316976 12 C 4.317231 3.073286 2.379638 2.464533 3.327085 13 C 3.889686 2.662184 2.875988 2.862669 3.890024 14 C 5.593514 4.297070 3.411721 3.548728 4.208098 15 H 6.155606 4.934364 3.732040 3.903395 4.347157 16 C 4.880732 3.646061 4.078838 4.151229 5.146619 17 H 5.820215 4.496618 4.676006 4.840428 5.776553 18 H 6.319795 4.958743 4.316236 4.440448 5.137133 19 H 5.050730 3.984880 4.778829 4.799382 5.802357 6 7 8 9 10 6 C 0.000000 7 H 1.108117 0.000000 8 C 2.407795 3.377753 0.000000 9 H 3.444960 4.342366 1.083810 0.000000 10 C 2.641441 3.749173 1.493811 2.226125 0.000000 11 H 3.745450 4.852949 2.181995 2.451780 1.104603 12 C 1.530038 2.230002 2.826603 3.851364 2.489762 13 C 2.499371 3.487330 2.475001 3.344178 1.506631 14 C 2.510761 2.706900 4.066415 5.041611 3.765335 15 H 2.775937 2.517259 4.698966 5.676442 4.613366 16 C 3.776645 4.685592 3.616035 4.303909 2.493679 17 H 4.267017 5.009815 4.506523 5.237608 3.497639 18 H 3.518194 3.788108 4.751548 5.659270 4.260576 19 H 4.627300 5.611459 3.997611 4.483050 2.769885 11 12 13 14 15 11 H 0.000000 12 C 3.467450 0.000000 13 C 2.196544 1.485401 0.000000 14 C 4.662029 1.332897 2.507961 0.000000 15 H 5.587300 2.129225 3.501020 1.081427 0.000000 16 C 2.672427 2.501657 1.335864 3.028008 4.108051 17 H 3.752507 2.798046 2.131562 2.821090 3.858014 18 H 4.988599 2.131071 2.813308 1.081574 1.803692 19 H 2.493499 3.497369 2.133226 4.106591 5.186793 16 17 18 19 16 C 0.000000 17 H 1.080744 0.000000 18 H 2.829709 2.255724 0.000000 19 H 1.079803 1.800353 3.862159 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 8 0 -2.733253 -0.272712 0.288335 2 16 0 -1.367486 -0.428883 0.768441 3 8 0 -0.614159 1.073848 1.004515 4 6 0 -0.172474 1.355569 -1.342826 5 1 0 -0.278316 2.252458 -1.934920 6 6 0 0.400584 1.458231 0.048191 7 1 0 0.675469 2.483749 0.365482 8 6 0 -0.541966 0.119811 -1.717511 9 1 0 -1.002991 -0.134735 -2.664774 10 6 0 -0.334309 -0.963081 -0.709694 11 1 0 -0.656166 -1.958743 -1.063547 12 6 0 1.525177 0.429871 0.185241 13 6 0 1.071518 -0.939644 -0.168365 14 6 0 2.755922 0.764399 0.572503 15 1 0 3.046970 1.775073 0.824128 16 6 0 1.802731 -2.047806 -0.020590 17 1 0 2.808521 -2.049269 0.374877 18 1 0 3.566589 0.054880 0.668441 19 1 0 1.455895 -3.034470 -0.289243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6638784 0.9800694 0.8642509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2200520109 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 0.000090 0.000218 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340872796871E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 8 0.000135015 0.000045430 0.000043317 2 16 -0.000091652 -0.000150818 -0.000033364 3 8 -0.000025938 0.000134272 0.000072719 4 6 -0.000068513 -0.000027123 -0.000018455 5 1 0.000019242 -0.000002335 0.000008505 6 6 0.000063023 -0.000039955 -0.000114301 7 1 -0.000016902 0.000048447 0.000048261 8 6 0.000029033 0.000019794 -0.000006721 9 1 0.000006808 -0.000003273 0.000002658 10 6 0.000008475 -0.000033777 0.000082242 11 1 -0.000006167 0.000016502 -0.000039114 12 6 -0.000012898 0.000042399 0.000012065 13 6 -0.000031157 -0.000050355 -0.000036182 14 6 0.000022701 -0.000027271 -0.000037250 15 1 -0.000003276 -0.000003270 -0.000002154 16 6 -0.000017615 0.000034595 0.000012275 17 1 -0.000004779 -0.000003264 0.000005071 18 1 -0.000002765 -0.000001349 0.000002009 19 1 -0.000002635 0.000001351 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150818 RMS 0.000047891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148872 RMS 0.000024040 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -5.68D-07 DEPred=-4.62D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.36D-03 DXMaxT set to 2.18D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00378 0.01092 0.01266 0.01439 0.01689 Eigenvalues --- 0.02274 0.02523 0.02827 0.02835 0.02848 Eigenvalues --- 0.02903 0.03634 0.04975 0.05806 0.06739 Eigenvalues --- 0.07502 0.08282 0.11146 0.12313 0.13100 Eigenvalues --- 0.14709 0.15976 0.15989 0.16001 0.16009 Eigenvalues --- 0.16077 0.16284 0.18441 0.20714 0.22691 Eigenvalues --- 0.24911 0.25266 0.26479 0.28275 0.31835 Eigenvalues --- 0.33942 0.34911 0.34996 0.35115 0.36014 Eigenvalues --- 0.36026 0.36049 0.36116 0.37931 0.41281 Eigenvalues --- 0.44978 0.49864 0.54459 0.56786 0.72348 Eigenvalues --- 1.08055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.15251828D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40771 -0.18624 -0.44418 0.27386 -0.05114 Iteration 1 RMS(Cart)= 0.00149857 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75162 0.00015 0.00005 0.00000 0.00006 2.75168 R2 3.20777 -0.00011 0.00016 -0.00028 -0.00012 3.20765 R3 3.55435 0.00002 -0.00025 0.00010 -0.00015 3.55420 R4 2.73326 0.00007 0.00008 -0.00006 0.00002 2.73328 R5 2.04072 0.00001 0.00001 0.00000 0.00001 2.04073 R6 2.84958 -0.00004 0.00019 -0.00019 0.00000 2.84958 R7 2.53816 0.00000 -0.00002 0.00001 -0.00001 2.53815 R8 2.09404 -0.00004 -0.00026 0.00001 -0.00025 2.09378 R9 2.89135 0.00001 0.00023 -0.00002 0.00021 2.89156 R10 2.04810 0.00000 0.00005 -0.00003 0.00003 2.04813 R11 2.82289 0.00001 0.00010 -0.00008 0.00002 2.82291 R12 2.08740 0.00002 -0.00003 0.00001 -0.00001 2.08739 R13 2.84712 0.00005 0.00013 0.00002 0.00015 2.84727 R14 2.80700 -0.00002 -0.00016 0.00004 -0.00012 2.80688 R15 2.51881 0.00002 -0.00003 0.00005 0.00002 2.51883 R16 2.52442 0.00003 -0.00001 0.00005 0.00004 2.52445 R17 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R18 2.04388 0.00000 -0.00002 0.00001 -0.00001 2.04387 R19 2.04231 0.00000 -0.00001 0.00001 0.00000 2.04231 R20 2.04053 0.00000 0.00001 0.00000 0.00001 2.04054 A1 1.94676 0.00001 -0.00013 0.00016 0.00003 1.94679 A2 1.86144 0.00001 0.00026 -0.00007 0.00019 1.86163 A3 1.68801 0.00000 -0.00002 -0.00014 -0.00015 1.68786 A4 2.04279 0.00001 0.00008 0.00018 0.00027 2.04306 A5 2.07885 0.00000 -0.00007 0.00003 -0.00004 2.07881 A6 2.19471 0.00000 0.00004 0.00000 0.00004 2.19475 A7 2.00923 0.00000 0.00003 -0.00004 -0.00001 2.00922 A8 1.90203 0.00000 -0.00012 0.00006 -0.00006 1.90197 A9 1.80356 -0.00001 0.00017 -0.00025 -0.00009 1.80347 A10 1.85232 0.00001 0.00016 0.00016 0.00032 1.85265 A11 2.00580 0.00001 0.00014 0.00015 0.00029 2.00609 A12 1.89251 0.00001 -0.00029 -0.00019 -0.00048 1.89203 A13 1.99768 -0.00001 -0.00003 0.00008 0.00005 1.99773 A14 2.18575 0.00000 0.00001 -0.00003 -0.00002 2.18573 A15 2.02697 -0.00002 0.00004 0.00000 0.00004 2.02702 A16 2.06979 0.00001 -0.00005 0.00002 -0.00003 2.06975 A17 1.82136 -0.00001 -0.00005 -0.00005 -0.00010 1.82126 A18 1.92591 0.00001 0.00010 0.00004 0.00013 1.92605 A19 1.79853 0.00002 -0.00006 0.00001 -0.00005 1.79849 A20 1.97882 -0.00001 0.00007 -0.00004 0.00002 1.97884 A21 1.93996 0.00000 0.00007 0.00006 0.00014 1.94010 A22 1.98341 -0.00001 -0.00013 -0.00001 -0.00015 1.98326 A23 1.95398 0.00000 0.00003 -0.00008 -0.00005 1.95393 A24 2.13651 -0.00003 -0.00014 -0.00002 -0.00017 2.13634 A25 2.19268 0.00003 0.00011 0.00010 0.00021 2.19289 A26 1.96584 -0.00002 0.00004 -0.00005 -0.00002 1.96583 A27 2.13837 -0.00001 -0.00006 0.00001 -0.00005 2.13832 A28 2.17891 0.00003 0.00003 0.00004 0.00007 2.17898 A29 2.15396 0.00000 0.00000 0.00003 0.00003 2.15399 A30 2.15701 0.00000 0.00002 -0.00001 0.00001 2.15702 A31 1.97222 0.00000 -0.00002 -0.00002 -0.00004 1.97217 A32 2.15437 0.00000 -0.00001 -0.00002 -0.00003 2.15434 A33 2.15874 0.00001 -0.00001 0.00002 0.00001 2.15875 A34 1.97005 0.00000 0.00003 0.00000 0.00002 1.97007 D1 -1.87052 0.00001 -0.00008 0.00050 0.00042 -1.87010 D2 0.06501 0.00002 0.00016 0.00041 0.00057 0.06558 D3 0.99979 -0.00001 -0.00020 -0.00014 -0.00033 0.99945 D4 -1.13168 0.00000 -0.00030 -0.00007 -0.00037 -1.13206 D5 3.02803 0.00000 -0.00016 -0.00008 -0.00024 3.02779 D6 -1.00568 -0.00002 -0.00012 -0.00024 -0.00036 -1.00604 D7 -3.13715 -0.00001 -0.00022 -0.00017 -0.00040 -3.13755 D8 1.02256 -0.00001 -0.00008 -0.00018 -0.00026 1.02230 D9 0.92770 0.00000 -0.00019 -0.00034 -0.00052 0.92718 D10 3.06835 0.00000 0.00001 -0.00027 -0.00026 3.06809 D11 -1.10710 -0.00002 0.00013 -0.00023 -0.00010 -1.10721 D12 2.01663 -0.00001 0.00003 -0.00008 -0.00005 2.01659 D13 0.00269 0.00001 -0.00018 0.00011 -0.00007 0.00262 D14 -2.25757 0.00000 0.00000 0.00004 0.00005 -2.25752 D15 -1.09639 0.00000 0.00011 0.00007 0.00018 -1.09622 D16 -3.11033 0.00002 -0.00011 0.00026 0.00015 -3.11018 D17 0.91260 0.00002 0.00008 0.00019 0.00027 0.91286 D18 -0.00849 0.00001 0.00003 0.00003 0.00007 -0.00842 D19 -3.10984 0.00002 0.00012 0.00028 0.00040 -3.10944 D20 3.10235 0.00000 -0.00005 -0.00012 -0.00017 3.10218 D21 0.00099 0.00000 0.00004 0.00012 0.00016 0.00115 D22 1.09795 -0.00002 -0.00081 -0.00068 -0.00149 1.09646 D23 -2.04940 -0.00002 -0.00180 -0.00095 -0.00276 -2.05216 D24 -0.94324 -0.00002 -0.00061 -0.00074 -0.00135 -0.94459 D25 2.19260 -0.00002 -0.00161 -0.00101 -0.00261 2.18998 D26 3.07518 -0.00004 -0.00053 -0.00085 -0.00137 3.07381 D27 -0.07217 -0.00003 -0.00152 -0.00112 -0.00264 -0.07481 D28 1.04215 0.00001 0.00009 -0.00001 0.00008 1.04222 D29 3.13844 0.00001 0.00021 -0.00002 0.00019 3.13863 D30 -0.88506 -0.00002 0.00015 -0.00002 0.00013 -0.88493 D31 -2.06202 0.00001 0.00017 0.00022 0.00038 -2.06163 D32 0.03428 0.00001 0.00029 0.00021 0.00050 0.03478 D33 2.29396 -0.00001 0.00023 0.00020 0.00043 2.29439 D34 -1.14906 0.00000 -0.00060 -0.00053 -0.00113 -1.15019 D35 1.98151 0.00000 -0.00035 -0.00069 -0.00103 1.98048 D36 0.79277 0.00001 -0.00066 -0.00056 -0.00122 0.79155 D37 -2.35985 0.00000 -0.00040 -0.00071 -0.00112 -2.36096 D38 3.05002 -0.00002 -0.00061 -0.00058 -0.00119 3.04883 D39 -0.10259 -0.00002 -0.00036 -0.00073 -0.00109 -0.10368 D40 0.10367 0.00000 0.00089 0.00086 0.00174 0.10541 D41 -3.02660 0.00001 0.00063 0.00102 0.00164 -3.02496 D42 -3.03194 0.00000 0.00192 0.00114 0.00306 -3.02888 D43 0.12098 0.00001 0.00166 0.00130 0.00295 0.12393 D44 0.00913 0.00000 0.00078 0.00014 0.00093 0.01006 D45 -3.13310 0.00000 0.00050 0.00022 0.00072 -3.13238 D46 -3.13903 0.00000 -0.00035 -0.00017 -0.00051 -3.13955 D47 0.00191 0.00000 -0.00063 -0.00009 -0.00072 0.00119 D48 -3.13094 0.00001 0.00012 0.00016 0.00028 -3.13066 D49 0.01856 0.00000 -0.00010 0.00016 0.00006 0.01863 D50 -0.00174 0.00000 0.00041 -0.00002 0.00039 -0.00135 D51 -3.13543 0.00000 0.00019 -0.00001 0.00018 -3.13525 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006399 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-2.381021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.834204 0.482051 2.841312 2 16 0 3.519814 0.042437 2.394753 3 8 0 3.470493 -1.638227 2.162046 4 6 0 4.578959 -1.496015 0.032414 5 1 0 5.357892 -2.136341 -0.354171 6 6 0 3.434199 -2.112561 0.796126 7 1 0 3.485622 -3.213817 0.906658 8 6 0 4.539958 -0.157458 -0.071215 9 1 0 5.293770 0.454632 -0.552661 10 6 0 3.378995 0.519567 0.580938 11 1 0 3.393817 1.618527 0.470479 12 6 0 2.122570 -1.596070 0.200963 13 6 0 2.076323 -0.111932 0.163291 14 6 0 1.162526 -2.414284 -0.229713 15 1 0 1.233618 -3.492368 -0.183141 16 6 0 1.007591 0.609834 -0.185206 17 1 0 0.063437 0.172732 -0.477644 18 1 0 0.232139 -2.070397 -0.660897 19 1 0 0.996501 1.689265 -0.211467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456124 0.000000 3 O 2.610879 1.697415 0.000000 4 C 3.444968 3.011522 2.405047 0.000000 5 H 4.164294 3.960074 3.184610 1.079908 0.000000 6 C 3.588149 2.684577 1.446390 1.507933 2.241505 7 H 4.384176 3.580332 2.014624 2.215972 2.501208 8 C 2.996393 2.676126 2.885115 1.343129 2.159875 9 H 3.425056 3.464689 3.882529 2.158308 2.599356 10 C 2.688556 1.880799 2.676630 2.409017 3.441556 11 H 2.997857 2.490535 3.670658 3.361077 4.317022 12 C 4.317753 3.074038 2.380025 2.464197 3.326767 13 C 3.889797 2.662126 2.875466 2.862866 3.890333 14 C 5.594745 4.298849 3.413134 3.547385 4.206405 15 H 6.156910 4.936302 3.733812 3.901692 4.344848 16 C 4.880483 3.645462 4.077898 4.151702 5.147344 17 H 5.819911 4.496019 4.674993 4.840952 5.777397 18 H 6.321350 4.960833 4.317720 4.439081 5.135345 19 H 5.050227 3.983909 4.777699 4.799948 5.803220 6 7 8 9 10 6 C 0.000000 7 H 1.107982 0.000000 8 C 2.407782 3.377749 0.000000 9 H 3.444955 4.342410 1.083825 0.000000 10 C 2.641487 3.749082 1.493821 2.226124 0.000000 11 H 3.745491 4.852858 2.182016 2.451793 1.104597 12 C 1.530148 2.230027 2.826208 3.850953 2.489760 13 C 2.499365 3.487177 2.475189 3.344480 1.506710 14 C 2.510753 2.706911 4.065149 5.040055 3.765285 15 H 2.775858 2.517296 4.697450 5.674521 4.613251 16 C 3.776622 4.685414 3.616538 4.304700 2.493729 17 H 4.266977 5.009626 4.507044 5.238461 3.497687 18 H 3.518221 3.788111 4.750196 5.657525 4.260607 19 H 4.627256 5.611251 3.998268 4.484112 2.769906 11 12 13 14 15 11 H 0.000000 12 C 3.467326 0.000000 13 C 2.196507 1.485336 0.000000 14 C 4.661813 1.332907 2.508047 0.000000 15 H 5.587033 2.129253 3.501073 1.081429 0.000000 16 C 2.672352 2.501663 1.335884 3.028411 4.108424 17 H 3.752425 2.798070 2.131559 2.821722 3.858628 18 H 4.988425 2.131083 2.813518 1.081571 1.803666 19 H 2.493427 3.497365 2.133254 4.106947 5.187133 16 17 18 19 16 C 0.000000 17 H 1.080742 0.000000 18 H 2.830414 2.256916 0.000000 19 H 1.079808 1.800370 3.862810 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 8 0 -2.733681 -0.271901 0.286795 2 16 0 -1.368223 -0.429596 0.767372 3 8 0 -0.614106 1.072254 1.006055 4 6 0 -0.171557 1.357428 -1.340661 5 1 0 -0.277167 2.255230 -1.931423 6 6 0 0.401047 1.457998 0.050696 7 1 0 0.675982 2.482786 0.369830 8 6 0 -0.541197 0.122284 -1.717201 9 1 0 -1.002098 -0.130789 -2.664936 10 6 0 -0.334346 -0.962082 -0.710790 11 1 0 -0.656126 -1.957195 -1.066238 12 6 0 1.525581 0.429164 0.185877 13 6 0 1.071198 -0.939853 -0.168457 14 6 0 2.757073 0.763491 0.570964 15 1 0 3.048586 1.773992 0.822751 16 6 0 1.801489 -2.048644 -0.020662 17 1 0 2.806912 -2.051027 0.375724 18 1 0 3.567927 0.053933 0.664981 19 1 0 1.454125 -3.034933 -0.290030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643242 0.9800342 0.8640355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2188728262 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000504 0.000078 0.000177 Ang= -0.06 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) = -0.340876582956E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 8 0.000108274 0.000039330 0.000022730 2 16 -0.000083040 -0.000145991 -0.000008452 3 8 -0.000042948 0.000105146 0.000068735 4 6 -0.000042297 -0.000047750 -0.000005584 5 1 0.000014924 0.000002249 -0.000001805 6 6 0.000015272 0.000066681 -0.000119513 7 1 -0.000008676 -0.000006818 0.000043032 8 6 0.000037523 0.000038604 -0.000000523 9 1 -0.000001267 -0.000007366 -0.000002761 10 6 -0.000020685 -0.000041130 0.000050351 11 1 0.000000559 0.000018715 -0.000036317 12 6 0.000035458 -0.000030424 0.000008332 13 6 -0.000015429 -0.000000603 -0.000044356 14 6 0.000010505 -0.000001604 -0.000002259 15 1 0.000000182 0.000000339 -0.000002213 16 6 -0.000001717 0.000015091 0.000033888 17 1 -0.000003182 -0.000003525 -0.000001123 18 1 -0.000001099 0.000002415 -0.000000024 19 1 -0.000002357 -0.000003358 -0.000002139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145991 RMS 0.000041939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116580 RMS 0.000019314 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -3.79D-07 DEPred=-2.38D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.04D-03 DXMaxT set to 2.18D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00283 0.01111 0.01182 0.01441 0.01721 Eigenvalues --- 0.02343 0.02523 0.02818 0.02835 0.02852 Eigenvalues --- 0.02911 0.03585 0.04774 0.05741 0.06763 Eigenvalues --- 0.07511 0.07787 0.11122 0.12260 0.13172 Eigenvalues --- 0.15472 0.15973 0.15990 0.15999 0.16029 Eigenvalues --- 0.16079 0.16297 0.18804 0.20782 0.22583 Eigenvalues --- 0.24587 0.24987 0.25708 0.28382 0.31809 Eigenvalues --- 0.33791 0.34861 0.35030 0.35333 0.36014 Eigenvalues --- 0.36030 0.36054 0.36205 0.38546 0.40648 Eigenvalues --- 0.45094 0.50221 0.54731 0.56972 0.72192 Eigenvalues --- 1.04296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.35945494D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.27867 -1.31359 -0.24119 0.37228 -0.09617 Iteration 1 RMS(Cart)= 0.00177905 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75168 0.00012 0.00011 0.00003 0.00014 2.75182 R2 3.20765 -0.00010 -0.00031 -0.00021 -0.00052 3.20713 R3 3.55420 0.00003 0.00006 0.00002 0.00008 3.55428 R4 2.73328 0.00006 0.00021 0.00018 0.00040 2.73368 R5 2.04073 0.00001 0.00005 -0.00001 0.00004 2.04078 R6 2.84958 -0.00002 -0.00013 0.00003 -0.00010 2.84948 R7 2.53815 0.00001 0.00007 -0.00001 0.00006 2.53821 R8 2.09378 0.00001 -0.00018 0.00007 -0.00011 2.09367 R9 2.89156 -0.00004 0.00005 -0.00008 -0.00003 2.89153 R10 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R11 2.82291 0.00001 -0.00006 0.00013 0.00008 2.82299 R12 2.08739 0.00002 0.00004 0.00002 0.00006 2.08744 R13 2.84727 0.00001 0.00012 0.00000 0.00011 2.84738 R14 2.80688 0.00000 -0.00007 -0.00003 -0.00010 2.80678 R15 2.51883 -0.00001 0.00006 -0.00009 -0.00003 2.51880 R16 2.52445 0.00000 0.00004 -0.00003 0.00000 2.52446 R17 2.04360 0.00000 0.00001 -0.00002 -0.00001 2.04360 R18 2.04387 0.00000 0.00001 -0.00001 0.00000 2.04387 R19 2.04231 0.00000 0.00001 0.00001 0.00001 2.04232 R20 2.04054 0.00000 0.00000 -0.00001 -0.00001 2.04053 A1 1.94679 0.00001 0.00023 0.00015 0.00039 1.94718 A2 1.86163 -0.00001 0.00007 -0.00012 -0.00004 1.86159 A3 1.68786 0.00000 -0.00019 -0.00006 -0.00025 1.68760 A4 2.04306 0.00000 0.00023 0.00011 0.00034 2.04340 A5 2.07881 0.00001 0.00004 0.00008 0.00013 2.07894 A6 2.19475 -0.00001 -0.00002 -0.00003 -0.00005 2.19470 A7 2.00922 -0.00001 -0.00002 -0.00005 -0.00008 2.00914 A8 1.90197 0.00001 -0.00004 0.00009 0.00005 1.90202 A9 1.80347 -0.00002 -0.00045 0.00002 -0.00043 1.80304 A10 1.85265 0.00000 0.00022 -0.00009 0.00013 1.85277 A11 2.00609 0.00000 0.00040 0.00004 0.00045 2.00654 A12 1.89203 0.00002 -0.00026 -0.00004 -0.00031 1.89172 A13 1.99773 -0.00001 0.00012 -0.00002 0.00010 1.99783 A14 2.18573 0.00000 -0.00002 -0.00004 -0.00006 2.18567 A15 2.02702 -0.00002 -0.00003 0.00002 -0.00002 2.02700 A16 2.06975 0.00001 0.00004 0.00004 0.00008 2.06983 A17 1.82126 0.00000 -0.00009 -0.00015 -0.00024 1.82102 A18 1.92605 0.00001 0.00022 0.00008 0.00030 1.92635 A19 1.79849 0.00000 0.00002 -0.00008 -0.00006 1.79842 A20 1.97884 -0.00001 -0.00010 -0.00003 -0.00013 1.97872 A21 1.94010 0.00001 0.00017 0.00019 0.00035 1.94045 A22 1.98326 -0.00001 -0.00019 -0.00002 -0.00021 1.98305 A23 1.95393 0.00000 -0.00009 -0.00003 -0.00012 1.95381 A24 2.13634 0.00000 -0.00016 0.00010 -0.00006 2.13628 A25 2.19289 0.00000 0.00024 -0.00007 0.00017 2.19307 A26 1.96583 -0.00002 -0.00006 0.00002 -0.00005 1.96578 A27 2.13832 0.00000 -0.00007 0.00004 -0.00003 2.13829 A28 2.17898 0.00001 0.00013 -0.00006 0.00007 2.17905 A29 2.15399 0.00000 0.00005 -0.00001 0.00004 2.15403 A30 2.15702 0.00000 0.00000 -0.00002 -0.00003 2.15699 A31 1.97217 0.00000 -0.00005 0.00003 -0.00001 1.97216 A32 2.15434 0.00000 -0.00006 -0.00002 -0.00007 2.15426 A33 2.15875 0.00001 0.00004 0.00001 0.00005 2.15880 A34 1.97007 0.00000 0.00002 0.00001 0.00002 1.97010 D1 -1.87010 0.00002 0.00076 0.00048 0.00124 -1.86886 D2 0.06558 0.00001 0.00082 0.00036 0.00118 0.06676 D3 0.99945 -0.00001 -0.00036 -0.00017 -0.00053 0.99893 D4 -1.13206 0.00000 -0.00030 -0.00009 -0.00040 -1.13245 D5 3.02779 0.00000 -0.00020 -0.00006 -0.00026 3.02753 D6 -1.00604 -0.00002 -0.00055 -0.00028 -0.00084 -1.00688 D7 -3.13755 -0.00001 -0.00050 -0.00020 -0.00070 -3.13826 D8 1.02230 -0.00001 -0.00040 -0.00017 -0.00057 1.02173 D9 0.92718 0.00000 -0.00065 -0.00032 -0.00097 0.92620 D10 3.06809 0.00000 -0.00045 -0.00021 -0.00066 3.06743 D11 -1.10721 -0.00002 -0.00044 -0.00027 -0.00070 -1.10791 D12 2.01659 -0.00001 -0.00006 0.00045 0.00039 2.01698 D13 0.00262 0.00001 0.00029 0.00034 0.00063 0.00325 D14 -2.25752 0.00001 0.00004 0.00037 0.00040 -2.25712 D15 -1.09622 0.00000 -0.00006 0.00036 0.00030 -1.09591 D16 -3.11018 0.00002 0.00029 0.00025 0.00054 -3.10964 D17 0.91286 0.00001 0.00004 0.00028 0.00031 0.91318 D18 -0.00842 0.00001 0.00000 0.00028 0.00028 -0.00814 D19 -3.10944 0.00001 0.00046 -0.00042 0.00004 -3.10941 D20 3.10218 0.00000 0.00000 0.00038 0.00038 3.10256 D21 0.00115 0.00000 0.00046 -0.00032 0.00014 0.00129 D22 1.09646 0.00000 -0.00126 -0.00036 -0.00162 1.09484 D23 -2.05216 0.00001 -0.00208 -0.00042 -0.00250 -2.05465 D24 -0.94459 -0.00002 -0.00120 -0.00040 -0.00160 -0.94619 D25 2.18998 -0.00001 -0.00201 -0.00046 -0.00247 2.18751 D26 3.07381 -0.00003 -0.00161 -0.00041 -0.00202 3.07179 D27 -0.07481 -0.00002 -0.00243 -0.00046 -0.00289 -0.07770 D28 1.04222 0.00000 -0.00005 0.00033 0.00028 1.04250 D29 3.13863 0.00001 0.00011 0.00032 0.00043 3.13906 D30 -0.88493 -0.00001 -0.00010 0.00043 0.00033 -0.88460 D31 -2.06163 0.00000 0.00037 -0.00031 0.00006 -2.06157 D32 0.03478 0.00001 0.00053 -0.00033 0.00020 0.03498 D33 2.29439 -0.00001 0.00032 -0.00021 0.00011 2.29450 D34 -1.15019 0.00000 -0.00103 -0.00037 -0.00140 -1.15160 D35 1.98048 -0.00001 -0.00114 -0.00070 -0.00183 1.97865 D36 0.79155 0.00001 -0.00106 -0.00052 -0.00157 0.78998 D37 -2.36096 0.00000 -0.00116 -0.00084 -0.00200 -2.36296 D38 3.04883 -0.00001 -0.00122 -0.00040 -0.00162 3.04721 D39 -0.10368 -0.00002 -0.00132 -0.00073 -0.00205 -0.10573 D40 0.10541 0.00000 0.00159 0.00050 0.00209 0.10750 D41 -3.02496 0.00001 0.00170 0.00083 0.00253 -3.02243 D42 -3.02888 -0.00001 0.00244 0.00056 0.00300 -3.02588 D43 0.12393 0.00001 0.00255 0.00089 0.00344 0.12737 D44 0.01006 -0.00001 0.00053 0.00007 0.00060 0.01066 D45 -3.13238 0.00000 0.00045 0.00009 0.00054 -3.13185 D46 -3.13955 0.00000 -0.00041 0.00001 -0.00040 -3.13995 D47 0.00119 0.00000 -0.00048 0.00002 -0.00046 0.00073 D48 -3.13066 0.00001 0.00027 0.00018 0.00045 -3.13021 D49 0.01863 0.00001 0.00028 0.00016 0.00044 0.01907 D50 -0.00135 -0.00001 0.00015 -0.00018 -0.00003 -0.00138 D51 -3.13525 0.00000 0.00016 -0.00020 -0.00004 -3.13529 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007108 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy=-1.781806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.835394 0.483067 2.840022 2 16 0 3.520474 0.043807 2.394428 3 8 0 3.469527 -1.636680 2.162792 4 6 0 4.578654 -1.496774 0.033159 5 1 0 5.357495 -2.137540 -0.352947 6 6 0 3.433616 -2.112375 0.797114 7 1 0 3.484532 -3.213438 0.909192 8 6 0 4.539991 -0.158250 -0.071430 9 1 0 5.293897 0.453237 -0.553494 10 6 0 3.379143 0.519529 0.580238 11 1 0 3.394121 1.618395 0.468560 12 6 0 2.122497 -1.596027 0.200742 13 6 0 2.076043 -0.111934 0.163653 14 6 0 1.163602 -2.414400 -0.232144 15 1 0 1.235085 -3.492480 -0.186189 16 6 0 1.006775 0.609916 -0.183030 17 1 0 0.062250 0.172809 -0.474280 18 1 0 0.233788 -2.070637 -0.664658 19 1 0 0.995544 1.689350 -0.208860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456200 0.000000 3 O 2.611046 1.697142 0.000000 4 C 3.444440 3.011433 2.405218 0.000000 5 H 4.163559 3.959924 3.185000 1.079932 0.000000 6 C 3.588144 2.684787 1.446601 1.507880 2.241558 7 H 4.383729 3.580065 2.014424 2.216184 2.501708 8 C 2.995847 2.675948 2.885029 1.343161 2.159897 9 H 3.424480 3.464521 3.882562 2.158305 2.599306 10 C 2.688610 1.880843 2.676170 2.409066 3.441617 11 H 2.998344 2.490834 3.670371 3.361097 4.317031 12 C 4.318361 3.075005 2.380291 2.463867 3.326413 13 C 3.889858 2.662141 2.874579 2.863193 3.890743 14 C 5.596032 4.300757 3.414361 3.546125 4.204757 15 H 6.158340 4.938412 3.735564 3.900052 4.342572 16 C 4.879883 3.644510 4.076178 4.152493 5.148412 17 H 5.819258 4.495046 4.673108 4.841788 5.778586 18 H 6.322893 4.962982 4.318889 4.437807 5.133616 19 H 5.049282 3.982486 4.775752 4.800900 5.804521 6 7 8 9 10 6 C 0.000000 7 H 1.107923 0.000000 8 C 2.407703 3.377838 0.000000 9 H 3.444873 4.342552 1.083825 0.000000 10 C 2.641386 3.748914 1.493861 2.226213 0.000000 11 H 3.745417 4.852725 2.181988 2.451803 1.104628 12 C 1.530134 2.230036 2.825872 3.850471 2.489729 13 C 2.499208 3.486975 2.475570 3.344892 1.506770 14 C 2.510688 2.706995 4.063993 5.038446 3.765172 15 H 2.775809 2.517486 4.696026 5.672525 4.613091 16 C 3.776388 4.685110 3.617478 4.305950 2.493767 17 H 4.266687 5.009259 4.507999 5.239756 3.497713 18 H 3.518156 3.788183 4.748950 5.655705 4.260514 19 H 4.627017 5.610920 3.999452 4.485820 2.769964 11 12 13 14 15 11 H 0.000000 12 C 3.467169 0.000000 13 C 2.196437 1.485282 0.000000 14 C 4.661506 1.332893 2.508097 0.000000 15 H 5.586696 2.129261 3.501098 1.081424 0.000000 16 C 2.672269 2.501659 1.335886 3.028777 4.108745 17 H 3.752337 2.798044 2.131525 2.822279 3.859130 18 H 4.988071 2.131055 2.813631 1.081571 1.803653 19 H 2.493413 3.497355 2.133277 4.107256 5.187413 16 17 18 19 16 C 0.000000 17 H 1.080748 0.000000 18 H 2.831049 2.258035 0.000000 19 H 1.079801 1.800383 3.863357 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 8 0 -2.734059 -0.271004 0.285072 2 16 0 -1.368944 -0.430522 0.766252 3 8 0 -0.613558 1.069825 1.008408 4 6 0 -0.170854 1.360043 -1.337836 5 1 0 -0.276150 2.259001 -1.926936 6 6 0 0.401714 1.457627 0.053690 7 1 0 0.676586 2.481522 0.375524 8 6 0 -0.540835 0.125708 -1.716799 9 1 0 -1.001478 -0.125380 -2.665186 10 6 0 -0.334459 -0.960656 -0.712386 11 1 0 -0.656146 -1.955037 -1.070056 12 6 0 1.526148 0.428360 0.186236 13 6 0 1.070821 -0.940014 -0.169139 14 6 0 2.758430 0.762152 0.569210 15 1 0 3.050590 1.772336 0.821497 16 6 0 1.799816 -2.049627 -0.021092 17 1 0 2.804841 -2.053145 0.376311 18 1 0 3.569365 0.052381 0.660892 19 1 0 1.451746 -3.035453 -0.291212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648157 0.9800039 0.8638502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2190756905 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000711 0.000032 0.000222 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879782032E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 8 0.000047128 0.000013469 -0.000001899 2 16 -0.000045073 -0.000072754 -0.000002045 3 8 -0.000038616 0.000032030 -0.000006410 4 6 -0.000019777 -0.000027023 -0.000002959 5 1 0.000003103 0.000005243 0.000005839 6 6 0.000006321 0.000103605 -0.000011805 7 1 0.000005973 -0.000031241 0.000013925 8 6 -0.000011336 0.000012607 -0.000016619 9 1 -0.000001847 -0.000002163 0.000011266 10 6 -0.000012691 -0.000020388 0.000014342 11 1 0.000005484 0.000003009 -0.000014484 12 6 0.000060870 -0.000058687 0.000007174 13 6 0.000023820 0.000039070 -0.000022994 14 6 -0.000018036 0.000004132 0.000006947 15 1 0.000001049 -0.000000057 0.000000018 16 6 -0.000000079 -0.000000444 0.000025519 17 1 -0.000002425 -0.000000639 -0.000003403 18 1 -0.000001748 0.000002920 -0.000002322 19 1 -0.000002119 -0.000002689 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103605 RMS 0.000025907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050634 RMS 0.000011755 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -3.20D-07 DEPred=-1.78D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.59D-03 DXMaxT set to 2.18D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.01099 0.01194 0.01444 0.01808 Eigenvalues --- 0.02080 0.02536 0.02834 0.02837 0.02853 Eigenvalues --- 0.02919 0.03294 0.04852 0.05628 0.06726 Eigenvalues --- 0.07451 0.07642 0.10929 0.11741 0.12827 Eigenvalues --- 0.15407 0.15963 0.15994 0.16000 0.16018 Eigenvalues --- 0.16079 0.16243 0.18493 0.20718 0.22354 Eigenvalues --- 0.24533 0.25097 0.26166 0.28711 0.32324 Eigenvalues --- 0.33829 0.34869 0.35031 0.35921 0.36015 Eigenvalues --- 0.36039 0.36098 0.36480 0.37637 0.40354 Eigenvalues --- 0.43615 0.50965 0.55446 0.57113 0.73227 Eigenvalues --- 1.01810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.14321359D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29001 -0.13362 -0.29019 0.10125 0.03255 Iteration 1 RMS(Cart)= 0.00084933 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75182 0.00005 0.00010 -0.00001 0.00008 2.75190 R2 3.20713 -0.00005 -0.00021 -0.00009 -0.00030 3.20683 R3 3.55428 0.00000 0.00002 0.00003 0.00005 3.55433 R4 2.73368 -0.00002 0.00018 -0.00014 0.00004 2.73372 R5 2.04078 0.00000 0.00003 -0.00002 0.00001 2.04078 R6 2.84948 -0.00002 -0.00009 0.00001 -0.00009 2.84939 R7 2.53821 0.00000 0.00002 0.00001 0.00003 2.53824 R8 2.09367 0.00003 -0.00004 0.00009 0.00005 2.09372 R9 2.89153 -0.00004 -0.00005 -0.00004 -0.00009 2.89144 R10 2.04813 -0.00001 -0.00001 -0.00001 -0.00002 2.04811 R11 2.82299 -0.00001 0.00004 -0.00007 -0.00002 2.82296 R12 2.08744 0.00000 0.00004 -0.00001 0.00003 2.08748 R13 2.84738 -0.00003 0.00005 -0.00006 -0.00001 2.84737 R14 2.80678 0.00002 -0.00003 0.00010 0.00006 2.80684 R15 2.51880 0.00001 0.00000 0.00003 0.00003 2.51883 R16 2.52446 0.00000 0.00001 0.00000 0.00001 2.52447 R17 2.04360 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R19 2.04232 0.00000 0.00001 0.00001 0.00001 2.04233 R20 2.04053 0.00000 -0.00001 0.00000 -0.00001 2.04052 A1 1.94718 0.00000 0.00012 0.00003 0.00015 1.94733 A2 1.86159 -0.00002 -0.00005 -0.00005 -0.00010 1.86149 A3 1.68760 0.00000 -0.00010 0.00001 -0.00009 1.68751 A4 2.04340 0.00000 0.00010 0.00001 0.00011 2.04351 A5 2.07894 0.00001 0.00005 0.00002 0.00008 2.07902 A6 2.19470 0.00000 -0.00003 0.00000 -0.00004 2.19467 A7 2.00914 -0.00001 -0.00002 -0.00002 -0.00004 2.00909 A8 1.90202 0.00001 0.00008 0.00005 0.00013 1.90215 A9 1.80304 -0.00001 -0.00025 -0.00003 -0.00027 1.80276 A10 1.85277 0.00000 -0.00001 0.00002 0.00001 1.85278 A11 2.00654 0.00000 0.00017 -0.00003 0.00014 2.00668 A12 1.89172 0.00001 -0.00006 -0.00004 -0.00010 1.89162 A13 1.99783 0.00000 0.00005 0.00004 0.00009 1.99791 A14 2.18567 0.00000 -0.00001 0.00000 -0.00001 2.18566 A15 2.02700 0.00000 -0.00005 0.00002 -0.00003 2.02697 A16 2.06983 0.00000 0.00006 -0.00004 0.00002 2.06985 A17 1.82102 0.00000 -0.00008 0.00001 -0.00008 1.82095 A18 1.92635 0.00001 0.00012 0.00005 0.00016 1.92651 A19 1.79842 -0.00001 0.00009 -0.00010 -0.00001 1.79842 A20 1.97872 -0.00001 -0.00007 -0.00005 -0.00012 1.97860 A21 1.94045 0.00000 0.00008 0.00002 0.00010 1.94055 A22 1.98305 0.00000 -0.00011 0.00006 -0.00005 1.98299 A23 1.95381 0.00000 -0.00005 -0.00005 -0.00010 1.95371 A24 2.13628 0.00002 -0.00003 0.00011 0.00009 2.13637 A25 2.19307 -0.00002 0.00008 -0.00007 0.00001 2.19308 A26 1.96578 -0.00001 -0.00003 -0.00001 -0.00004 1.96574 A27 2.13829 0.00001 -0.00002 0.00004 0.00002 2.13831 A28 2.17905 0.00000 0.00005 -0.00003 0.00002 2.17907 A29 2.15403 0.00000 0.00002 0.00000 0.00002 2.15405 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97216 0.00000 -0.00001 0.00001 0.00000 1.97216 A32 2.15426 0.00000 -0.00003 0.00000 -0.00003 2.15424 A33 2.15880 0.00000 0.00003 0.00001 0.00003 2.15883 A34 1.97010 0.00000 0.00000 -0.00001 -0.00001 1.97009 D1 -1.86886 0.00003 0.00057 0.00042 0.00099 -1.86787 D2 0.06676 0.00001 0.00050 0.00038 0.00088 0.06764 D3 0.99893 0.00000 -0.00029 -0.00014 -0.00043 0.99849 D4 -1.13245 0.00000 -0.00022 -0.00011 -0.00033 -1.13279 D5 3.02753 0.00000 -0.00020 -0.00014 -0.00035 3.02718 D6 -1.00688 0.00000 -0.00037 -0.00016 -0.00053 -1.00741 D7 -3.13826 0.00000 -0.00030 -0.00014 -0.00043 -3.13869 D8 1.02173 0.00000 -0.00028 -0.00017 -0.00045 1.02128 D9 0.92620 0.00000 -0.00041 -0.00030 -0.00071 0.92549 D10 3.06743 -0.00001 -0.00031 -0.00033 -0.00064 3.06679 D11 -1.10791 -0.00002 -0.00038 -0.00028 -0.00066 -1.10857 D12 2.01698 0.00000 -0.00001 -0.00012 -0.00013 2.01685 D13 0.00325 0.00000 0.00015 -0.00010 0.00005 0.00330 D14 -2.25712 0.00000 -0.00001 -0.00009 -0.00010 -2.25722 D15 -1.09591 0.00000 0.00015 -0.00023 -0.00007 -1.09599 D16 -3.10964 0.00001 0.00031 -0.00021 0.00010 -3.10954 D17 0.91318 0.00001 0.00016 -0.00020 -0.00005 0.91313 D18 -0.00814 0.00000 0.00017 -0.00028 -0.00011 -0.00825 D19 -3.10941 0.00001 0.00017 0.00032 0.00050 -3.10891 D20 3.10256 -0.00001 -0.00001 -0.00016 -0.00017 3.10239 D21 0.00129 0.00000 0.00000 0.00044 0.00044 0.00173 D22 1.09484 0.00001 -0.00037 -0.00032 -0.00068 1.09415 D23 -2.05465 0.00001 -0.00052 -0.00023 -0.00075 -2.05541 D24 -0.94619 -0.00001 -0.00043 -0.00036 -0.00079 -0.94697 D25 2.18751 0.00000 -0.00058 -0.00027 -0.00086 2.18665 D26 3.07179 -0.00001 -0.00065 -0.00032 -0.00096 3.07082 D27 -0.07770 0.00000 -0.00080 -0.00023 -0.00103 -0.07873 D28 1.04250 -0.00001 0.00016 -0.00033 -0.00017 1.04234 D29 3.13906 0.00000 0.00021 -0.00029 -0.00008 3.13898 D30 -0.88460 0.00000 0.00007 -0.00023 -0.00016 -0.88477 D31 -2.06157 0.00000 0.00017 0.00023 0.00040 -2.06117 D32 0.03498 0.00001 0.00022 0.00027 0.00049 0.03547 D33 2.29450 0.00000 0.00007 0.00033 0.00040 2.29491 D34 -1.15160 0.00000 -0.00031 -0.00032 -0.00063 -1.15223 D35 1.97865 -0.00001 -0.00045 -0.00059 -0.00104 1.97761 D36 0.78998 0.00000 -0.00032 -0.00035 -0.00068 0.78930 D37 -2.36296 -0.00001 -0.00046 -0.00062 -0.00109 -2.36405 D38 3.04721 0.00000 -0.00045 -0.00035 -0.00080 3.04642 D39 -0.10573 -0.00001 -0.00059 -0.00062 -0.00121 -0.10693 D40 0.10750 0.00000 0.00047 0.00057 0.00105 0.10855 D41 -3.02243 0.00001 0.00062 0.00085 0.00147 -3.02096 D42 -3.02588 -0.00001 0.00063 0.00048 0.00112 -3.02477 D43 0.12737 0.00000 0.00078 0.00076 0.00154 0.12891 D44 0.01066 0.00000 0.00007 0.00001 0.00008 0.01074 D45 -3.13185 0.00000 0.00007 0.00004 0.00010 -3.13174 D46 -3.13995 0.00000 -0.00011 0.00011 0.00000 -3.13994 D47 0.00073 0.00001 -0.00011 0.00014 0.00002 0.00076 D48 -3.13021 0.00000 0.00015 0.00007 0.00022 -3.12999 D49 0.01907 0.00000 0.00011 0.00020 0.00031 0.01938 D50 -0.00138 -0.00001 -0.00001 -0.00024 -0.00024 -0.00163 D51 -3.13529 0.00000 -0.00004 -0.00010 -0.00015 -3.13544 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003186 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-7.139868D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.836084 0.483256 2.839151 2 16 0 3.520774 0.044387 2.394173 3 8 0 3.468799 -1.635977 2.163048 4 6 0 4.578595 -1.497072 0.033596 5 1 0 5.357602 -2.137987 -0.351938 6 6 0 3.433361 -2.112225 0.797526 7 1 0 3.484140 -3.213243 0.910371 8 6 0 4.539939 -0.158585 -0.071685 9 1 0 5.294041 0.452666 -0.553717 10 6 0 3.379203 0.519514 0.579818 11 1 0 3.394313 1.618338 0.467582 12 6 0 2.122543 -1.596046 0.200468 13 6 0 2.075951 -0.111916 0.163677 14 6 0 1.164032 -2.414451 -0.233253 15 1 0 1.235595 -3.492533 -0.187488 16 6 0 1.006347 0.609944 -0.181960 17 1 0 0.061664 0.172811 -0.472687 18 1 0 0.234480 -2.070685 -0.666344 19 1 0 0.994966 1.689379 -0.207470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456245 0.000000 3 O 2.611078 1.696981 0.000000 4 C 3.443710 3.011213 2.405308 0.000000 5 H 4.162445 3.959523 3.185082 1.079936 0.000000 6 C 3.587811 2.684753 1.446623 1.507834 2.241570 7 H 4.383155 3.579828 2.014250 2.216260 2.501891 8 C 2.995435 2.675883 2.885144 1.343178 2.159896 9 H 3.423772 3.464278 3.882621 2.158304 2.599276 10 C 2.688568 1.880869 2.675964 2.409049 3.441591 11 H 2.998575 2.490997 3.670247 3.361049 4.316955 12 C 4.318501 3.075454 2.380278 2.463703 3.326329 13 C 3.889823 2.662153 2.874069 2.863355 3.891023 14 C 5.596457 4.301568 3.414708 3.545707 4.204349 15 H 6.158812 4.939314 3.736177 3.899538 4.341979 16 C 4.879554 3.643990 4.075156 4.152944 5.149121 17 H 5.818911 4.494533 4.671978 4.842261 5.779388 18 H 6.323438 4.963872 4.319172 4.437373 5.133202 19 H 5.048843 3.981740 4.774641 4.801457 5.805360 6 7 8 9 10 6 C 0.000000 7 H 1.107951 0.000000 8 C 2.407644 3.377881 0.000000 9 H 3.444801 4.342601 1.083814 0.000000 10 C 2.641283 3.748833 1.493848 2.226203 0.000000 11 H 3.745329 4.852660 2.181908 2.451696 1.104645 12 C 1.530086 2.230076 2.825626 3.850249 2.489717 13 C 2.499112 3.486944 2.475643 3.345072 1.506765 14 C 2.510717 2.707185 4.063469 5.037860 3.765131 15 H 2.775910 2.517788 4.695456 5.671834 4.613061 16 C 3.776241 4.685020 3.617882 4.306654 2.493778 17 H 4.266517 5.009147 4.508388 5.240482 3.497718 18 H 3.518164 3.788372 4.748338 5.655010 4.260438 19 H 4.626876 5.610817 4.000030 4.486803 2.770017 11 12 13 14 15 11 H 0.000000 12 C 3.467133 0.000000 13 C 2.196409 1.485316 0.000000 14 C 4.661406 1.332908 2.508150 0.000000 15 H 5.586607 2.129284 3.501155 1.081424 0.000000 16 C 2.672292 2.501707 1.335890 3.028937 4.108881 17 H 3.752359 2.798073 2.131521 2.822492 3.859300 18 H 4.987907 2.131062 2.813668 1.081577 1.803659 19 H 2.493513 3.497407 2.133294 4.107392 5.187535 16 17 18 19 16 C 0.000000 17 H 1.080756 0.000000 18 H 2.831286 2.258460 0.000000 19 H 1.079796 1.800381 3.863546 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 8 0 -2.734087 -0.270513 0.284312 2 16 0 -1.369158 -0.430998 0.765835 3 8 0 -0.613119 1.068574 1.009619 4 6 0 -0.170937 1.361140 -1.336524 5 1 0 -0.276588 2.260639 -1.924743 6 6 0 0.401839 1.457420 0.054958 7 1 0 0.676532 2.481024 0.377963 8 6 0 -0.540734 0.127082 -1.716626 9 1 0 -1.001627 -0.123143 -2.665108 10 6 0 -0.334482 -0.960085 -0.713077 11 1 0 -0.656113 -1.954149 -1.071730 12 6 0 1.526388 0.428175 0.186138 13 6 0 1.070706 -0.940029 -0.169583 14 6 0 2.759014 0.761747 0.568247 15 1 0 3.051424 1.771786 0.820826 16 6 0 1.799155 -2.049959 -0.021196 17 1 0 2.804040 -2.053870 0.376577 18 1 0 3.570011 0.051898 0.658841 19 1 0 1.450809 -3.035647 -0.291444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650696 0.9800241 0.8638092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2222692165 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 -0.000019 0.000070 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) = -0.340880660310E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 8 0.000014663 0.000002272 -0.000008494 2 16 -0.000019435 -0.000019061 0.000007637 3 8 -0.000025411 0.000014067 -0.000002016 4 6 -0.000002404 -0.000009258 -0.000013648 5 1 -0.000004747 0.000002375 0.000000189 6 6 0.000003210 0.000049223 0.000008419 7 1 0.000006287 -0.000026023 -0.000009419 8 6 0.000013798 -0.000006663 0.000021468 9 1 -0.000004747 0.000000155 -0.000003720 10 6 -0.000022220 0.000004719 -0.000017810 11 1 0.000001839 -0.000002456 -0.000000108 12 6 0.000018814 -0.000047091 -0.000001882 13 6 0.000013590 0.000026896 -0.000006867 14 6 -0.000003629 0.000021654 0.000014034 15 1 0.000002642 0.000002356 0.000000671 16 6 0.000006544 -0.000014140 0.000012386 17 1 -0.000000027 0.000000647 -0.000001581 18 1 0.000002062 0.000002239 -0.000001239 19 1 -0.000000829 -0.000001912 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049223 RMS 0.000014370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025189 RMS 0.000007302 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.78D-08 DEPred=-7.14D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.74D-03 DXMaxT set to 2.18D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.01072 0.01259 0.01446 0.01607 Eigenvalues --- 0.01866 0.02527 0.02834 0.02835 0.02848 Eigenvalues --- 0.02920 0.03246 0.05056 0.05909 0.06687 Eigenvalues --- 0.07545 0.07710 0.10928 0.11521 0.12701 Eigenvalues --- 0.14823 0.15967 0.15990 0.16001 0.16013 Eigenvalues --- 0.16080 0.16296 0.18420 0.20734 0.22535 Eigenvalues --- 0.24629 0.25174 0.26638 0.28505 0.32434 Eigenvalues --- 0.33867 0.34911 0.35021 0.35962 0.36016 Eigenvalues --- 0.36025 0.36120 0.36228 0.36998 0.40543 Eigenvalues --- 0.43069 0.50285 0.55198 0.57117 0.73994 Eigenvalues --- 1.00939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.25724824D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13254 0.11761 -0.59337 0.30995 0.03328 Iteration 1 RMS(Cart)= 0.00018092 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75190 0.00001 0.00003 0.00001 0.00004 2.75194 R2 3.20683 -0.00001 -0.00013 -0.00002 -0.00016 3.20667 R3 3.55433 0.00000 0.00008 -0.00001 0.00007 3.55440 R4 2.73372 0.00000 0.00010 -0.00003 0.00007 2.73379 R5 2.04078 0.00000 0.00001 -0.00002 -0.00001 2.04078 R6 2.84939 0.00000 -0.00005 0.00000 -0.00005 2.84935 R7 2.53824 0.00000 0.00002 -0.00001 0.00001 2.53825 R8 2.09372 0.00003 0.00007 0.00001 0.00008 2.09381 R9 2.89144 -0.00002 -0.00010 0.00001 -0.00010 2.89135 R10 2.04811 0.00000 -0.00001 0.00001 -0.00001 2.04810 R11 2.82296 0.00000 0.00001 0.00000 0.00001 2.82298 R12 2.08748 0.00000 0.00003 -0.00002 0.00001 2.08748 R13 2.84737 -0.00002 -0.00003 -0.00002 -0.00004 2.84733 R14 2.80684 0.00000 0.00003 0.00002 0.00005 2.80689 R15 2.51883 -0.00002 -0.00001 -0.00001 -0.00002 2.51881 R16 2.52447 -0.00002 -0.00001 -0.00001 -0.00001 2.52445 R17 2.04359 0.00000 0.00000 0.00000 -0.00001 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04389 R19 2.04233 0.00000 0.00001 0.00000 0.00001 2.04234 R20 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 A1 1.94733 0.00000 0.00010 -0.00002 0.00008 1.94741 A2 1.86149 -0.00001 -0.00010 -0.00003 -0.00013 1.86136 A3 1.68751 0.00000 -0.00002 -0.00001 -0.00003 1.68748 A4 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 A5 2.07902 0.00000 0.00006 -0.00003 0.00003 2.07905 A6 2.19467 0.00000 -0.00004 0.00002 -0.00001 2.19465 A7 2.00909 0.00000 -0.00002 0.00000 -0.00002 2.00908 A8 1.90215 0.00001 0.00007 0.00006 0.00013 1.90227 A9 1.80276 0.00000 -0.00013 0.00012 -0.00001 1.80275 A10 1.85278 -0.00001 -0.00009 -0.00004 -0.00013 1.85265 A11 2.00668 -0.00001 0.00003 -0.00006 -0.00004 2.00664 A12 1.89162 0.00000 0.00009 -0.00007 0.00002 1.89165 A13 1.99791 0.00000 0.00002 0.00000 0.00002 1.99794 A14 2.18566 0.00000 -0.00001 0.00001 0.00000 2.18566 A15 2.02697 0.00000 -0.00003 0.00003 0.00000 2.02697 A16 2.06985 0.00000 0.00004 -0.00004 0.00001 2.06986 A17 1.82095 0.00000 -0.00003 -0.00006 -0.00009 1.82085 A18 1.92651 0.00000 0.00005 0.00000 0.00005 1.92656 A19 1.79842 -0.00001 0.00002 -0.00003 -0.00001 1.79840 A20 1.97860 0.00000 -0.00006 0.00002 -0.00004 1.97856 A21 1.94055 0.00000 0.00005 0.00002 0.00007 1.94062 A22 1.98299 0.00000 -0.00001 0.00003 0.00002 1.98301 A23 1.95371 0.00000 -0.00003 -0.00002 -0.00004 1.95366 A24 2.13637 0.00002 0.00006 0.00006 0.00012 2.13649 A25 2.19308 -0.00002 -0.00003 -0.00004 -0.00007 2.19301 A26 1.96574 0.00000 -0.00001 0.00003 0.00001 1.96575 A27 2.13831 0.00001 0.00002 0.00001 0.00003 2.13834 A28 2.17907 -0.00001 0.00000 -0.00004 -0.00005 2.17903 A29 2.15405 0.00000 0.00000 -0.00001 -0.00001 2.15404 A30 2.15697 0.00000 -0.00001 0.00000 -0.00001 2.15696 A31 1.97216 0.00000 0.00001 0.00001 0.00002 1.97218 A32 2.15424 0.00000 -0.00001 0.00001 0.00000 2.15424 A33 2.15883 0.00000 0.00001 -0.00001 0.00001 2.15884 A34 1.97009 0.00000 0.00000 -0.00001 -0.00001 1.97008 D1 -1.86787 0.00002 0.00031 0.00021 0.00052 -1.86735 D2 0.06764 0.00000 0.00022 0.00016 0.00038 0.06802 D3 0.99849 0.00000 -0.00009 -0.00012 -0.00021 0.99828 D4 -1.13279 0.00000 -0.00002 -0.00011 -0.00014 -1.13292 D5 3.02718 0.00000 -0.00004 -0.00013 -0.00017 3.02701 D6 -1.00741 0.00000 -0.00016 -0.00008 -0.00025 -1.00766 D7 -3.13869 0.00000 -0.00010 -0.00008 -0.00017 -3.13886 D8 1.02128 0.00000 -0.00012 -0.00009 -0.00021 1.02107 D9 0.92549 0.00000 -0.00016 -0.00018 -0.00034 0.92515 D10 3.06679 0.00000 -0.00017 -0.00016 -0.00032 3.06647 D11 -1.10857 -0.00001 -0.00025 -0.00011 -0.00036 -1.10893 D12 2.01685 0.00001 0.00007 0.00009 0.00016 2.01701 D13 0.00330 0.00000 0.00017 -0.00006 0.00011 0.00341 D14 -2.25722 0.00000 0.00004 0.00004 0.00008 -2.25714 D15 -1.09599 0.00001 0.00002 0.00016 0.00018 -1.09581 D16 -3.10954 0.00000 0.00012 0.00001 0.00013 -3.10941 D17 0.91313 0.00000 0.00000 0.00011 0.00010 0.91323 D18 -0.00825 0.00000 0.00005 0.00007 0.00012 -0.00813 D19 -3.10891 0.00000 -0.00004 -0.00004 -0.00008 -3.10899 D20 3.10239 0.00000 0.00010 -0.00001 0.00010 3.10249 D21 0.00173 -0.00001 0.00001 -0.00012 -0.00010 0.00163 D22 1.09415 0.00001 0.00007 -0.00011 -0.00004 1.09411 D23 -2.05541 0.00001 0.00033 -0.00013 0.00020 -2.05520 D24 -0.94697 0.00000 0.00000 -0.00013 -0.00013 -0.94710 D25 2.18665 0.00000 0.00026 -0.00014 0.00011 2.18677 D26 3.07082 0.00001 -0.00013 0.00001 -0.00012 3.07070 D27 -0.07873 0.00001 0.00013 -0.00001 0.00012 -0.07861 D28 1.04234 0.00000 0.00004 0.00008 0.00012 1.04246 D29 3.13898 0.00000 0.00004 0.00005 0.00010 3.13908 D30 -0.88477 0.00001 0.00002 0.00014 0.00015 -0.88461 D31 -2.06117 -0.00001 -0.00004 -0.00002 -0.00006 -2.06123 D32 0.03547 0.00000 -0.00004 -0.00005 -0.00009 0.03538 D33 2.29491 0.00000 -0.00006 0.00003 -0.00003 2.29488 D34 -1.15223 0.00000 0.00000 -0.00009 -0.00009 -1.15232 D35 1.97761 -0.00001 -0.00020 -0.00018 -0.00038 1.97723 D36 0.78930 0.00000 -0.00001 -0.00016 -0.00018 0.78913 D37 -2.36405 -0.00001 -0.00021 -0.00025 -0.00046 -2.36451 D38 3.04642 0.00000 -0.00006 -0.00009 -0.00015 3.04627 D39 -0.10693 0.00000 -0.00027 -0.00017 -0.00044 -0.10737 D40 0.10855 0.00000 -0.00001 0.00017 0.00016 0.10871 D41 -3.02096 0.00000 0.00020 0.00025 0.00045 -3.02051 D42 -3.02477 0.00000 -0.00028 0.00018 -0.00010 -3.02486 D43 0.12891 0.00000 -0.00007 0.00027 0.00020 0.12911 D44 0.01074 0.00000 -0.00020 0.00004 -0.00016 0.01058 D45 -3.13174 0.00000 -0.00013 0.00006 -0.00008 -3.13182 D46 -3.13994 0.00000 0.00009 0.00002 0.00011 -3.13983 D47 0.00076 0.00000 0.00016 0.00004 0.00020 0.00096 D48 -3.12999 0.00000 0.00004 0.00006 0.00010 -3.12989 D49 0.01938 0.00000 0.00012 0.00000 0.00012 0.01951 D50 -0.00163 0.00000 -0.00018 -0.00004 -0.00022 -0.00185 D51 -3.13544 0.00000 -0.00011 -0.00009 -0.00020 -3.13564 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.336549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 -DE/DX = 0.0 ! ! R2 R(2,3) 1.697 -DE/DX = 0.0 ! ! R3 R(2,10) 1.8809 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0799 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5078 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3432 -DE/DX = 0.0 ! ! R8 R(6,7) 1.108 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5301 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4938 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5068 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4853 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0808 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5738 -DE/DX = 0.0 ! ! A2 A(1,2,10) 106.6554 -DE/DX = 0.0 ! ! A3 A(3,2,10) 96.6872 -DE/DX = 0.0 ! ! A4 A(2,3,6) 117.0844 -DE/DX = 0.0 ! ! A5 A(5,4,6) 119.1191 -DE/DX = 0.0 ! ! A6 A(5,4,8) 125.7451 -DE/DX = 0.0 ! ! A7 A(6,4,8) 115.1126 -DE/DX = 0.0 ! ! A8 A(3,6,4) 108.985 -DE/DX = 0.0 ! ! A9 A(3,6,7) 103.2906 -DE/DX = 0.0 ! ! A10 A(3,6,12) 106.1565 -DE/DX = 0.0 ! ! A11 A(4,6,7) 114.9742 -DE/DX = 0.0 ! ! A12 A(4,6,12) 108.3821 -DE/DX = 0.0 ! ! A13 A(7,6,12) 114.4721 -DE/DX = 0.0 ! ! A14 A(4,8,9) 125.2292 -DE/DX = 0.0 ! ! A15 A(4,8,10) 116.1371 -DE/DX = 0.0 ! ! A16 A(9,8,10) 118.5937 -DE/DX = 0.0 ! ! A17 A(2,10,8) 104.3326 -DE/DX = 0.0 ! ! A18 A(2,10,11) 110.3809 -DE/DX = 0.0 ! ! A19 A(2,10,13) 103.0416 -DE/DX = 0.0 ! ! A20 A(8,10,11) 113.3655 -DE/DX = 0.0 ! ! A21 A(8,10,13) 111.1855 -DE/DX = 0.0 ! ! A22 A(11,10,13) 113.6172 -DE/DX = 0.0 ! ! A23 A(6,12,13) 111.9392 -DE/DX = 0.0 ! ! A24 A(6,12,14) 122.4049 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6542 -DE/DX = 0.0 ! ! A26 A(10,13,12) 112.6286 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5161 -DE/DX = 0.0 ! ! A28 A(12,13,16) 124.8515 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.4181 -DE/DX = 0.0 ! ! A30 A(12,14,18) 123.5854 -DE/DX = 0.0 ! ! A31 A(15,14,18) 112.9965 -DE/DX = 0.0 ! ! A32 A(13,16,17) 123.4288 -DE/DX = 0.0 ! ! A33 A(13,16,19) 123.6921 -DE/DX = 0.0 ! ! A34 A(17,16,19) 112.8778 -DE/DX = 0.0 ! ! D1 D(1,2,3,6) -107.0209 -DE/DX = 0.0 ! ! D2 D(10,2,3,6) 3.8754 -DE/DX = 0.0 ! ! D3 D(1,2,10,8) 57.2095 -DE/DX = 0.0 ! ! D4 D(1,2,10,11) -64.9038 -DE/DX = 0.0 ! ! D5 D(1,2,10,13) 173.4447 -DE/DX = 0.0 ! ! D6 D(3,2,10,8) -57.7203 -DE/DX = 0.0 ! ! D7 D(3,2,10,11) -179.8336 -DE/DX = 0.0 ! ! D8 D(3,2,10,13) 58.5149 -DE/DX = 0.0 ! ! D9 D(2,3,6,4) 53.027 -DE/DX = 0.0 ! ! D10 D(2,3,6,7) 175.7142 -DE/DX = 0.0 ! ! D11 D(2,3,6,12) -63.5163 -DE/DX = 0.0 ! ! D12 D(5,4,6,3) 115.5571 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) 0.1892 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) -129.3292 -DE/DX = 0.0 ! ! D15 D(8,4,6,3) -62.7955 -DE/DX = 0.0 ! ! D16 D(8,4,6,7) -178.1634 -DE/DX = 0.0 ! ! D17 D(8,4,6,12) 52.3183 -DE/DX = 0.0 ! ! D18 D(5,4,8,9) -0.4728 -DE/DX = 0.0 ! ! D19 D(5,4,8,10) -178.1273 -DE/DX = 0.0 ! ! D20 D(6,4,8,9) 177.7539 -DE/DX = 0.0 ! ! D21 D(6,4,8,10) 0.0994 -DE/DX = 0.0 ! ! D22 D(3,6,12,13) 62.6903 -DE/DX = 0.0 ! ! D23 D(3,6,12,14) -117.7661 -DE/DX = 0.0 ! ! D24 D(4,6,12,13) -54.2575 -DE/DX = 0.0 ! ! D25 D(4,6,12,14) 125.2861 -DE/DX = 0.0 ! ! D26 D(7,6,12,13) 175.9453 -DE/DX = 0.0 ! ! D27 D(7,6,12,14) -4.5111 -DE/DX = 0.0 ! ! D28 D(4,8,10,2) 59.7216 -DE/DX = 0.0 ! ! D29 D(4,8,10,11) 179.8501 -DE/DX = 0.0 ! ! D30 D(4,8,10,13) -50.6934 -DE/DX = 0.0 ! ! D31 D(9,8,10,2) -118.0964 -DE/DX = 0.0 ! ! D32 D(9,8,10,11) 2.0321 -DE/DX = 0.0 ! ! D33 D(9,8,10,13) 131.4885 -DE/DX = 0.0 ! ! D34 D(2,10,13,12) -66.0178 -DE/DX = 0.0 ! ! D35 D(2,10,13,16) 113.3084 -DE/DX = 0.0 ! ! D36 D(8,10,13,12) 45.2237 -DE/DX = 0.0 ! ! D37 D(8,10,13,16) -135.4501 -DE/DX = 0.0 ! ! D38 D(11,10,13,12) 174.5468 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -6.1269 -DE/DX = 0.0 ! ! D40 D(6,12,13,10) 6.2194 -DE/DX = 0.0 ! ! D41 D(6,12,13,16) -173.0883 -DE/DX = 0.0 ! ! D42 D(14,12,13,10) -173.3064 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 7.3859 -DE/DX = 0.0 ! ! D44 D(6,12,14,15) 0.6156 -DE/DX = 0.0 ! ! D45 D(6,12,14,18) -179.4357 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -179.9054 -DE/DX = 0.0 ! ! D47 D(13,12,14,18) 0.0433 -DE/DX = 0.0 ! ! D48 D(10,13,16,17) -179.3354 -DE/DX = 0.0 ! ! D49 D(10,13,16,19) 1.1105 -DE/DX = 0.0 ! ! D50 D(12,13,16,17) -0.0932 -DE/DX = 0.0 ! ! D51 D(12,13,16,19) -179.6473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.836084 0.483256 2.839151 2 16 0 3.520774 0.044387 2.394173 3 8 0 3.468799 -1.635977 2.163048 4 6 0 4.578595 -1.497072 0.033596 5 1 0 5.357602 -2.137987 -0.351938 6 6 0 3.433361 -2.112225 0.797526 7 1 0 3.484140 -3.213243 0.910371 8 6 0 4.539939 -0.158585 -0.071685 9 1 0 5.294041 0.452666 -0.553717 10 6 0 3.379203 0.519514 0.579818 11 1 0 3.394313 1.618338 0.467582 12 6 0 2.122543 -1.596046 0.200468 13 6 0 2.075951 -0.111916 0.163677 14 6 0 1.164032 -2.414451 -0.233253 15 1 0 1.235595 -3.492533 -0.187488 16 6 0 1.006347 0.609944 -0.181960 17 1 0 0.061664 0.172811 -0.472687 18 1 0 0.234480 -2.070685 -0.666344 19 1 0 0.994966 1.689379 -0.207470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456245 0.000000 3 O 2.611078 1.696981 0.000000 4 C 3.443710 3.011213 2.405308 0.000000 5 H 4.162445 3.959523 3.185082 1.079936 0.000000 6 C 3.587811 2.684753 1.446623 1.507834 2.241570 7 H 4.383155 3.579828 2.014250 2.216260 2.501891 8 C 2.995435 2.675883 2.885144 1.343178 2.159896 9 H 3.423772 3.464278 3.882621 2.158304 2.599276 10 C 2.688568 1.880869 2.675964 2.409049 3.441591 11 H 2.998575 2.490997 3.670247 3.361049 4.316955 12 C 4.318501 3.075454 2.380278 2.463703 3.326329 13 C 3.889823 2.662153 2.874069 2.863355 3.891023 14 C 5.596457 4.301568 3.414708 3.545707 4.204349 15 H 6.158812 4.939314 3.736177 3.899538 4.341979 16 C 4.879554 3.643990 4.075156 4.152944 5.149121 17 H 5.818911 4.494533 4.671978 4.842261 5.779388 18 H 6.323438 4.963872 4.319172 4.437373 5.133202 19 H 5.048843 3.981740 4.774641 4.801457 5.805360 6 7 8 9 10 6 C 0.000000 7 H 1.107951 0.000000 8 C 2.407644 3.377881 0.000000 9 H 3.444801 4.342601 1.083814 0.000000 10 C 2.641283 3.748833 1.493848 2.226203 0.000000 11 H 3.745329 4.852660 2.181908 2.451696 1.104645 12 C 1.530086 2.230076 2.825626 3.850249 2.489717 13 C 2.499112 3.486944 2.475643 3.345072 1.506765 14 C 2.510717 2.707185 4.063469 5.037860 3.765131 15 H 2.775910 2.517788 4.695456 5.671834 4.613061 16 C 3.776241 4.685020 3.617882 4.306654 2.493778 17 H 4.266517 5.009147 4.508388 5.240482 3.497718 18 H 3.518164 3.788372 4.748338 5.655010 4.260438 19 H 4.626876 5.610817 4.000030 4.486803 2.770017 11 12 13 14 15 11 H 0.000000 12 C 3.467133 0.000000 13 C 2.196409 1.485316 0.000000 14 C 4.661406 1.332908 2.508150 0.000000 15 H 5.586607 2.129284 3.501155 1.081424 0.000000 16 C 2.672292 2.501707 1.335890 3.028937 4.108881 17 H 3.752359 2.798073 2.131521 2.822492 3.859300 18 H 4.987907 2.131062 2.813668 1.081577 1.803659 19 H 2.493513 3.497407 2.133294 4.107392 5.187535 16 17 18 19 16 C 0.000000 17 H 1.080756 0.000000 18 H 2.831286 2.258460 0.000000 19 H 1.079796 1.800381 3.863546 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 8 0 -2.734087 -0.270513 0.284312 2 16 0 -1.369158 -0.430998 0.765835 3 8 0 -0.613119 1.068574 1.009619 4 6 0 -0.170937 1.361140 -1.336524 5 1 0 -0.276588 2.260639 -1.924743 6 6 0 0.401839 1.457420 0.054958 7 1 0 0.676532 2.481024 0.377963 8 6 0 -0.540734 0.127082 -1.716626 9 1 0 -1.001627 -0.123143 -2.665108 10 6 0 -0.334482 -0.960085 -0.713077 11 1 0 -0.656113 -1.954149 -1.071730 12 6 0 1.526388 0.428175 0.186138 13 6 0 1.070706 -0.940029 -0.169583 14 6 0 2.759014 0.761747 0.568247 15 1 0 3.051424 1.771786 0.820826 16 6 0 1.799155 -2.049959 -0.021196 17 1 0 2.804040 -2.053870 0.376577 18 1 0 3.570011 0.051898 0.658841 19 1 0 1.450809 -3.035647 -0.291444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650696 0.9800241 0.8638092 ********************************************************************** 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 -- -1.17485 -1.11399 -1.04103 -1.01046 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64049 -0.61299 -0.60073 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03073 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23121 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.659554 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.812508 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269292 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830688 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838351 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850712 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.062053 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.422848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047475 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909705 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320818 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.384520 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840582 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838189 Mulliken charges: 1 1 O -0.659554 2 S 1.187492 3 O -0.572736 4 C -0.269292 5 H 0.169312 6 C 0.161649 7 H 0.149288 8 C -0.062053 9 H 0.154399 10 C -0.422848 11 H 0.181505 12 C -0.047475 13 C 0.090295 14 C -0.320818 15 H 0.158994 16 C -0.384520 17 H 0.165133 18 H 0.159418 19 H 0.161811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.659554 2 S 1.187492 3 O -0.572736 4 C -0.099980 6 C 0.310938 8 C 0.092347 10 C -0.241343 12 C -0.047475 13 C 0.090295 14 C -0.002407 16 C -0.057577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6571 Y= -1.1133 Z= -0.5405 Tot= 3.8608 N-N= 3.512222692165D+02 E-N=-6.304143618315D+02 KE=-3.450281388337D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,4.8360837957,0.4832558169,2.8391508524|S,3.520774 4787,0.0443874461,2.3941729432|O,3.4687992386,-1.6359767328,2.16304784 37|C,4.578595249,-1.4970721838,0.03359629|H,5.3576023568,-2.1379874263 ,-0.3519384043|C,3.4333606308,-2.1122249172,0.7975258758|H,3.484140415 4,-3.2132434395,0.9103710891|C,4.539938671,-0.1585850871,-0.0716854109 |H,5.2940413256,0.4526656866,-0.5537168216|C,3.3792026732,0.5195135153 ,0.5798184423|H,3.3943125506,1.6183377563,0.4675818316|C,2.1225429684, -1.5960455235,0.200467557|C,2.075951397,-0.111916156,0.1636767095|C,1. 1640317758,-2.4144505935,-0.2332530914|H,1.235594774,-3.4925330147,-0. 187487939|C,1.0063465363,0.6099444947,-0.1819602193|H,0.0616644928,0.1 728106614,-0.4726874183|H,0.2344802943,-2.0706848519,-0.6663443753|H,0 .9949658058,1.6893792388,-0.2074696546||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0340881|RMSD=7.055e-009|RMSF=1.437e-005|Dipole=-1.0981766,- 0.0474739,-1.0483296|PG=C01 [X(C8H8O2S1)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:25:19 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,4.8360837957,0.4832558169,2.8391508524 S,0,3.5207744787,0.0443874461,2.3941729432 O,0,3.4687992386,-1.6359767328,2.1630478437 C,0,4.578595249,-1.4970721838,0.03359629 H,0,5.3576023568,-2.1379874263,-0.3519384043 C,0,3.4333606308,-2.1122249172,0.7975258758 H,0,3.4841404154,-3.2132434395,0.9103710891 C,0,4.539938671,-0.1585850871,-0.0716854109 H,0,5.2940413256,0.4526656866,-0.5537168216 C,0,3.3792026732,0.5195135153,0.5798184423 H,0,3.3943125506,1.6183377563,0.4675818316 C,0,2.1225429684,-1.5960455235,0.200467557 C,0,2.075951397,-0.111916156,0.1636767095 C,0,1.1640317758,-2.4144505935,-0.2332530914 H,0,1.235594774,-3.4925330147,-0.187487939 C,0,1.0063465363,0.6099444947,-0.1819602193 H,0,0.0616644928,0.1728106614,-0.4726874183 H,0,0.2344802943,-2.0706848519,-0.6663443753 H,0,0.9949658058,1.6893792388,-0.2074696546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.697 calculate D2E/DX2 analytically ! ! R3 R(2,10) 1.8809 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0799 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5078 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3432 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(6,12) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.5068 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4853 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 111.5738 calculate D2E/DX2 analytically ! ! A2 A(1,2,10) 106.6554 calculate D2E/DX2 analytically ! ! A3 A(3,2,10) 96.6872 calculate D2E/DX2 analytically ! ! A4 A(2,3,6) 117.0844 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 119.1191 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 125.7451 calculate D2E/DX2 analytically ! ! A7 A(6,4,8) 115.1126 calculate D2E/DX2 analytically ! ! A8 A(3,6,4) 108.985 calculate D2E/DX2 analytically ! ! A9 A(3,6,7) 103.2906 calculate D2E/DX2 analytically ! ! A10 A(3,6,12) 106.1565 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 114.9742 calculate D2E/DX2 analytically ! ! A12 A(4,6,12) 108.3821 calculate D2E/DX2 analytically ! ! A13 A(7,6,12) 114.4721 calculate D2E/DX2 analytically ! ! A14 A(4,8,9) 125.2292 calculate D2E/DX2 analytically ! ! A15 A(4,8,10) 116.1371 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 118.5937 calculate D2E/DX2 analytically ! ! A17 A(2,10,8) 104.3326 calculate D2E/DX2 analytically ! ! A18 A(2,10,11) 110.3809 calculate D2E/DX2 analytically ! ! A19 A(2,10,13) 103.0416 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 113.3655 calculate D2E/DX2 analytically ! ! A21 A(8,10,13) 111.1855 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 113.6172 calculate D2E/DX2 analytically ! ! A23 A(6,12,13) 111.9392 calculate D2E/DX2 analytically ! ! A24 A(6,12,14) 122.4049 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.6542 calculate D2E/DX2 analytically ! ! A26 A(10,13,12) 112.6286 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.5161 calculate D2E/DX2 analytically ! ! A28 A(12,13,16) 124.8515 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 123.4181 calculate D2E/DX2 analytically ! ! A30 A(12,14,18) 123.5854 calculate D2E/DX2 analytically ! ! A31 A(15,14,18) 112.9965 calculate D2E/DX2 analytically ! ! A32 A(13,16,17) 123.4288 calculate D2E/DX2 analytically ! ! A33 A(13,16,19) 123.6921 calculate D2E/DX2 analytically ! ! A34 A(17,16,19) 112.8778 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,6) -107.0209 calculate D2E/DX2 analytically ! ! D2 D(10,2,3,6) 3.8754 calculate D2E/DX2 analytically ! ! D3 D(1,2,10,8) 57.2095 calculate D2E/DX2 analytically ! ! D4 D(1,2,10,11) -64.9038 calculate D2E/DX2 analytically ! ! D5 D(1,2,10,13) 173.4447 calculate D2E/DX2 analytically ! ! D6 D(3,2,10,8) -57.7203 calculate D2E/DX2 analytically ! ! D7 D(3,2,10,11) -179.8336 calculate D2E/DX2 analytically ! ! D8 D(3,2,10,13) 58.5149 calculate D2E/DX2 analytically ! ! D9 D(2,3,6,4) 53.027 calculate D2E/DX2 analytically ! ! D10 D(2,3,6,7) 175.7142 calculate D2E/DX2 analytically ! ! D11 D(2,3,6,12) -63.5163 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,3) 115.5571 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 0.1892 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,12) -129.3292 calculate D2E/DX2 analytically ! ! D15 D(8,4,6,3) -62.7955 calculate D2E/DX2 analytically ! ! D16 D(8,4,6,7) -178.1634 calculate D2E/DX2 analytically ! ! D17 D(8,4,6,12) 52.3183 calculate D2E/DX2 analytically ! ! D18 D(5,4,8,9) -0.4728 calculate D2E/DX2 analytically ! ! D19 D(5,4,8,10) -178.1273 calculate D2E/DX2 analytically ! ! D20 D(6,4,8,9) 177.7539 calculate D2E/DX2 analytically ! ! D21 D(6,4,8,10) 0.0994 calculate D2E/DX2 analytically ! ! D22 D(3,6,12,13) 62.6903 calculate D2E/DX2 analytically ! ! D23 D(3,6,12,14) -117.7661 calculate D2E/DX2 analytically ! ! D24 D(4,6,12,13) -54.2575 calculate D2E/DX2 analytically ! ! D25 D(4,6,12,14) 125.2861 calculate D2E/DX2 analytically ! ! D26 D(7,6,12,13) 175.9453 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,14) -4.5111 calculate D2E/DX2 analytically ! ! D28 D(4,8,10,2) 59.7216 calculate D2E/DX2 analytically ! ! D29 D(4,8,10,11) 179.8501 calculate D2E/DX2 analytically ! ! D30 D(4,8,10,13) -50.6934 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,2) -118.0964 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,11) 2.0321 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,13) 131.4885 calculate D2E/DX2 analytically ! ! D34 D(2,10,13,12) -66.0178 calculate D2E/DX2 analytically ! ! D35 D(2,10,13,16) 113.3084 calculate D2E/DX2 analytically ! ! D36 D(8,10,13,12) 45.2237 calculate D2E/DX2 analytically ! ! D37 D(8,10,13,16) -135.4501 calculate D2E/DX2 analytically ! ! D38 D(11,10,13,12) 174.5468 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,16) -6.1269 calculate D2E/DX2 analytically ! ! D40 D(6,12,13,10) 6.2194 calculate D2E/DX2 analytically ! ! D41 D(6,12,13,16) -173.0883 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,10) -173.3064 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) 7.3859 calculate D2E/DX2 analytically ! ! D44 D(6,12,14,15) 0.6156 calculate D2E/DX2 analytically ! ! D45 D(6,12,14,18) -179.4357 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -179.9054 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,18) 0.0433 calculate D2E/DX2 analytically ! ! D48 D(10,13,16,17) -179.3354 calculate D2E/DX2 analytically ! ! D49 D(10,13,16,19) 1.1105 calculate D2E/DX2 analytically ! ! D50 D(12,13,16,17) -0.0932 calculate D2E/DX2 analytically ! ! D51 D(12,13,16,19) -179.6473 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 8 0 4.836084 0.483256 2.839151 2 16 0 3.520774 0.044387 2.394173 3 8 0 3.468799 -1.635977 2.163048 4 6 0 4.578595 -1.497072 0.033596 5 1 0 5.357602 -2.137987 -0.351938 6 6 0 3.433361 -2.112225 0.797526 7 1 0 3.484140 -3.213243 0.910371 8 6 0 4.539939 -0.158585 -0.071685 9 1 0 5.294041 0.452666 -0.553717 10 6 0 3.379203 0.519514 0.579818 11 1 0 3.394313 1.618338 0.467582 12 6 0 2.122543 -1.596046 0.200468 13 6 0 2.075951 -0.111916 0.163677 14 6 0 1.164032 -2.414451 -0.233253 15 1 0 1.235595 -3.492533 -0.187488 16 6 0 1.006347 0.609944 -0.181960 17 1 0 0.061664 0.172811 -0.472687 18 1 0 0.234480 -2.070685 -0.666344 19 1 0 0.994966 1.689379 -0.207470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456245 0.000000 3 O 2.611078 1.696981 0.000000 4 C 3.443710 3.011213 2.405308 0.000000 5 H 4.162445 3.959523 3.185082 1.079936 0.000000 6 C 3.587811 2.684753 1.446623 1.507834 2.241570 7 H 4.383155 3.579828 2.014250 2.216260 2.501891 8 C 2.995435 2.675883 2.885144 1.343178 2.159896 9 H 3.423772 3.464278 3.882621 2.158304 2.599276 10 C 2.688568 1.880869 2.675964 2.409049 3.441591 11 H 2.998575 2.490997 3.670247 3.361049 4.316955 12 C 4.318501 3.075454 2.380278 2.463703 3.326329 13 C 3.889823 2.662153 2.874069 2.863355 3.891023 14 C 5.596457 4.301568 3.414708 3.545707 4.204349 15 H 6.158812 4.939314 3.736177 3.899538 4.341979 16 C 4.879554 3.643990 4.075156 4.152944 5.149121 17 H 5.818911 4.494533 4.671978 4.842261 5.779388 18 H 6.323438 4.963872 4.319172 4.437373 5.133202 19 H 5.048843 3.981740 4.774641 4.801457 5.805360 6 7 8 9 10 6 C 0.000000 7 H 1.107951 0.000000 8 C 2.407644 3.377881 0.000000 9 H 3.444801 4.342601 1.083814 0.000000 10 C 2.641283 3.748833 1.493848 2.226203 0.000000 11 H 3.745329 4.852660 2.181908 2.451696 1.104645 12 C 1.530086 2.230076 2.825626 3.850249 2.489717 13 C 2.499112 3.486944 2.475643 3.345072 1.506765 14 C 2.510717 2.707185 4.063469 5.037860 3.765131 15 H 2.775910 2.517788 4.695456 5.671834 4.613061 16 C 3.776241 4.685020 3.617882 4.306654 2.493778 17 H 4.266517 5.009147 4.508388 5.240482 3.497718 18 H 3.518164 3.788372 4.748338 5.655010 4.260438 19 H 4.626876 5.610817 4.000030 4.486803 2.770017 11 12 13 14 15 11 H 0.000000 12 C 3.467133 0.000000 13 C 2.196409 1.485316 0.000000 14 C 4.661406 1.332908 2.508150 0.000000 15 H 5.586607 2.129284 3.501155 1.081424 0.000000 16 C 2.672292 2.501707 1.335890 3.028937 4.108881 17 H 3.752359 2.798073 2.131521 2.822492 3.859300 18 H 4.987907 2.131062 2.813668 1.081577 1.803659 19 H 2.493513 3.497407 2.133294 4.107392 5.187535 16 17 18 19 16 C 0.000000 17 H 1.080756 0.000000 18 H 2.831286 2.258460 0.000000 19 H 1.079796 1.800381 3.863546 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 8 0 -2.734087 -0.270513 0.284312 2 16 0 -1.369158 -0.430998 0.765835 3 8 0 -0.613119 1.068574 1.009619 4 6 0 -0.170937 1.361140 -1.336524 5 1 0 -0.276588 2.260639 -1.924743 6 6 0 0.401839 1.457420 0.054958 7 1 0 0.676532 2.481024 0.377963 8 6 0 -0.540734 0.127082 -1.716626 9 1 0 -1.001627 -0.123143 -2.665108 10 6 0 -0.334482 -0.960085 -0.713077 11 1 0 -0.656113 -1.954149 -1.071730 12 6 0 1.526388 0.428175 0.186138 13 6 0 1.070706 -0.940029 -0.169583 14 6 0 2.759014 0.761747 0.568247 15 1 0 3.051424 1.771786 0.820826 16 6 0 1.799155 -2.049959 -0.021196 17 1 0 2.804040 -2.053870 0.376577 18 1 0 3.570011 0.051898 0.658841 19 1 0 1.450809 -3.035647 -0.291444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650696 0.9800241 0.8638092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2222692165 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\extra_endo_init.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) = -0.340880660306E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17485 -1.11399 -1.04103 -1.01046 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64049 -0.61299 -0.60073 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03073 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23121 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.659554 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.812508 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269292 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830688 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838350 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850712 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.062053 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.422848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047475 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909705 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320818 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.384520 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840582 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838189 Mulliken charges: 1 1 O -0.659554 2 S 1.187492 3 O -0.572736 4 C -0.269292 5 H 0.169312 6 C 0.161650 7 H 0.149288 8 C -0.062053 9 H 0.154399 10 C -0.422848 11 H 0.181505 12 C -0.047475 13 C 0.090295 14 C -0.320818 15 H 0.158994 16 C -0.384520 17 H 0.165133 18 H 0.159418 19 H 0.161811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.659554 2 S 1.187492 3 O -0.572736 4 C -0.099980 6 C 0.310938 8 C 0.092347 10 C -0.241343 12 C -0.047475 13 C 0.090295 14 C -0.002407 16 C -0.057577 APT charges: 1 1 O -0.775117 2 S 1.476306 3 O -0.777543 4 C -0.387666 5 H 0.204243 6 C 0.368130 7 H 0.105442 8 C 0.005116 9 H 0.172485 10 C -0.587320 11 H 0.174019 12 C -0.057849 13 C 0.227644 14 C -0.411207 15 H 0.206539 16 C -0.514722 17 H 0.186280 18 H 0.174684 19 H 0.210548 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.775117 2 S 1.476306 3 O -0.777543 4 C -0.183423 6 C 0.473572 8 C 0.177601 10 C -0.413301 12 C -0.057849 13 C 0.227644 14 C -0.029984 16 C -0.117894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6571 Y= -1.1133 Z= -0.5405 Tot= 3.8608 N-N= 3.512222692165D+02 E-N=-6.304143618374D+02 KE=-3.450281388199D+01 Exact polarizability: 118.142 7.066 107.607 5.882 8.028 57.157 Approx polarizability: 88.057 8.809 85.185 7.787 8.354 44.195 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 --- -0.3973 -0.2214 -0.0937 0.9726 1.3751 1.9013 Low frequencies --- 61.5542 114.7070 173.0970 Diagonal vibrational polarizability: 21.1014257 26.0407885 22.2862007 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 -- 61.5541 114.7070 173.0970 Red. masses -- 3.9456 6.6742 5.4270 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3073 3.4186 5.5057 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 -0.10 0.01 0.31 -0.26 0.10 0.25 0.05 2 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 3 8 0.02 -0.10 0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 6 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 7 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 8 6 0.03 0.07 0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 9 1 0.04 0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 10 6 0.02 0.02 -0.03 0.02 -0.11 0.15 0.02 -0.03 -0.12 11 1 0.06 0.03 -0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 14 6 0.10 0.06 -0.30 0.02 0.07 -0.06 -0.10 0.02 0.21 15 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 16 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 17 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 18 1 0.13 0.08 -0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 19 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.0613 288.5252 300.3834 Red. masses -- 6.8227 8.0493 3.0533 Frc consts -- 0.1894 0.3948 0.1623 IR Inten -- 19.7569 10.7226 2.0060 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 2 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 3 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 1 0.36 -0.05 -0.09 -0.13 0.01 0.10 0.20 -0.04 -0.10 6 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 7 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 8 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 9 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 10 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 11 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 12 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 13 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 14 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.09 0.13 -0.13 -0.24 0.10 -0.16 -0.27 0.33 -0.01 16 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 17 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 18 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 19 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0478 362.3053 394.3748 Red. masses -- 3.9296 4.6303 2.7057 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4851 12.1467 5.3242 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 2 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 3 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 6 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 7 1 -0.09 0.05 -0.06 0.20 -0.10 0.01 0.09 -0.08 0.08 8 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 9 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 10 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 11 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 15 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 16 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 17 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 19 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.6825 470.3843 529.7363 Red. masses -- 3.3187 3.8487 3.1592 Frc consts -- 0.3884 0.5017 0.5223 IR Inten -- 15.1920 4.2909 20.8733 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 2 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 3 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 4 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 5 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 6 6 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 7 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 8 6 0.11 0.01 0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 9 1 0.28 -0.06 -0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 10 6 0.04 0.03 0.06 0.03 0.08 0.09 0.05 0.09 -0.12 11 1 -0.02 0.04 0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 12 6 0.08 0.03 -0.22 -0.05 -0.04 -0.05 0.07 -0.04 0.13 13 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 14 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 15 1 -0.08 -0.12 0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 16 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 17 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 18 1 0.06 -0.01 -0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 19 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 559.9908 609.5936 615.4019 Red. masses -- 2.6949 2.2195 1.6007 Frc consts -- 0.4979 0.4859 0.3572 IR Inten -- 8.0529 10.7271 7.2646 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 2 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 3 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 6 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.05 9 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 10 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 11 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 12 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 14 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 15 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 17 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.00 -0.01 -0.34 0.13 0.09 -0.45 0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4710 699.5567 752.7975 Red. masses -- 2.6791 3.4273 4.6438 Frc consts -- 0.6254 0.9882 1.5505 IR Inten -- 58.3163 41.8735 4.2512 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.01 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 2 16 0.04 0.12 0.02 -0.08 -0.04 0.10 0.01 -0.02 -0.03 3 8 -0.12 -0.19 -0.07 0.09 0.09 0.00 0.08 -0.03 -0.07 4 6 0.04 -0.03 0.06 0.06 -0.02 0.02 -0.05 0.03 -0.02 5 1 0.02 -0.02 0.07 -0.27 -0.01 0.08 -0.09 0.00 -0.06 6 6 -0.03 -0.02 0.04 0.08 0.11 -0.03 0.02 0.03 -0.02 7 1 -0.20 -0.04 0.24 0.10 0.14 -0.12 0.05 0.05 -0.11 8 6 0.00 -0.02 0.02 0.04 -0.02 -0.01 0.00 0.00 0.05 9 1 -0.11 0.09 0.04 -0.30 0.21 0.08 0.31 -0.19 -0.05 10 6 0.04 -0.06 -0.08 0.13 -0.15 -0.23 -0.06 0.07 0.15 11 1 0.02 -0.06 -0.02 0.25 -0.13 -0.34 -0.19 0.05 0.26 12 6 -0.01 0.03 -0.01 -0.09 0.03 0.12 -0.11 -0.07 0.35 13 6 0.00 0.02 -0.04 0.01 0.02 -0.02 0.12 0.04 -0.34 14 6 -0.01 0.00 0.00 -0.05 0.01 -0.02 -0.02 0.00 -0.03 15 1 0.17 0.06 -0.47 0.03 -0.01 -0.05 0.09 0.07 -0.45 16 6 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.03 17 1 0.10 0.02 -0.32 0.12 -0.04 -0.37 -0.03 0.07 0.06 18 1 -0.17 -0.13 0.46 -0.08 -0.04 -0.14 -0.02 0.00 -0.01 19 1 -0.19 -0.02 0.32 -0.24 -0.02 0.33 -0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6579 841.1136 860.3473 Red. masses -- 2.2658 3.9819 1.9119 Frc consts -- 0.8969 1.6598 0.8338 IR Inten -- 11.3694 4.9100 7.3540 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 16 0.00 0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 3 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 4 6 -0.11 0.07 -0.01 0.03 0.16 -0.20 -0.08 0.03 0.03 5 1 0.51 -0.09 -0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 6 6 -0.08 0.08 -0.02 -0.07 -0.13 -0.11 0.01 -0.13 -0.01 7 1 -0.14 0.10 -0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 8 6 -0.06 0.03 0.07 0.15 0.00 0.19 -0.04 0.02 0.06 9 1 0.48 0.01 -0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 10 6 -0.06 -0.13 -0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 11 1 -0.07 -0.07 -0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 12 6 0.07 0.04 0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 13 6 -0.02 -0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 14 6 0.13 0.04 0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 15 1 0.21 0.01 0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 16 6 0.02 -0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 17 1 0.04 0.05 -0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 18 1 0.13 0.03 -0.01 0.24 0.17 0.07 0.05 0.08 0.02 19 1 0.16 -0.15 0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 22 23 24 A A A Frequencies -- 930.0964 947.7980 965.3977 Red. masses -- 1.7856 1.5815 1.5880 Frc consts -- 0.9101 0.8371 0.8720 IR Inten -- 7.6562 4.3832 1.9346 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 3 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 6 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.03 0.02 0.01 8 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 9 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 10 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 11 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 12 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 14 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 16 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 17 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 18 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 25 26 27 A A A Frequencies -- 1027.2406 1030.3178 1041.7883 Red. masses -- 3.5239 1.3596 1.3570 Frc consts -- 2.1909 0.8504 0.8677 IR Inten -- 105.1224 35.2071 108.4031 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 16 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.07 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 5 1 -0.13 0.27 0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 6 6 -0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 0.01 0.01 7 1 -0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 8 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.09 0.07 0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 10 6 -0.02 -0.07 0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 11 1 0.17 -0.07 -0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 12 6 0.01 0.05 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 13 6 0.03 0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 14 6 0.03 -0.07 0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 -0.18 0.06 -0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 6 -0.03 -0.03 0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 17 1 0.01 0.11 -0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 18 1 0.20 0.16 0.04 0.06 0.04 -0.20 0.15 0.09 -0.63 19 1 0.14 -0.06 -0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4035 1076.8350 1086.2928 Red. masses -- 1.7448 4.2075 1.6150 Frc consts -- 1.1757 2.8746 1.1228 IR Inten -- 36.4030 179.5986 54.5832 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 2 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 3 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 6 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 7 1 0.24 -0.19 0.70 0.15 -0.01 0.05 0.00 0.06 -0.26 8 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.02 9 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 10 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 11 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 12 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 16 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 17 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 19 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.4448 1146.5951 1192.4120 Red. masses -- 1.7665 1.1698 1.2256 Frc consts -- 1.2950 0.9061 1.0267 IR Inten -- 89.0936 1.9953 3.3183 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 6 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 10 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 11 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 17 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 34 35 36 A A A Frequencies -- 1198.2414 1229.9510 1262.9412 Red. masses -- 1.9592 2.0932 1.8209 Frc consts -- 1.6573 1.8656 1.7112 IR Inten -- 21.0306 8.1573 42.6210 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 3 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 6 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 9 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 10 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 11 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 12 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 17 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 18 1 0.10 0.11 0.04 -0.07 -0.05 0.00 -0.04 -0.04 -0.01 19 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.3074 1313.6100 1330.6678 Red. masses -- 2.1577 2.4627 1.2071 Frc consts -- 2.1860 2.5038 1.2593 IR Inten -- 13.6683 7.6449 18.6925 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 1 -0.19 -0.28 -0.34 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 6 6 -0.05 0.01 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 8 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 9 1 -0.07 -0.62 0.14 -0.01 -0.14 0.00 0.00 0.04 -0.02 10 6 -0.03 -0.10 0.02 0.10 -0.04 0.10 0.05 -0.02 0.04 11 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 12 6 0.04 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 13 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 -0.16 0.05 -0.03 0.34 -0.12 0.07 -0.39 0.16 -0.08 16 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 17 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 18 1 -0.16 -0.21 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 19 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.2228 1734.2649 1790.7361 Red. masses -- 1.4354 8.5862 9.7846 Frc consts -- 1.5418 15.2154 18.4865 IR Inten -- 48.4609 12.5746 9.0775 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 6 6 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 7 1 0.15 -0.06 0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 8 6 0.00 0.00 0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 9 1 0.01 0.04 -0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 10 6 0.01 0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 11 1 0.16 -0.06 0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 12 6 0.01 0.11 0.02 -0.01 0.01 0.00 0.24 0.00 0.07 13 6 -0.07 -0.09 -0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 14 6 0.07 0.00 0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 6 0.05 -0.04 0.01 0.00 0.01 0.00 0.28 -0.43 0.06 17 1 0.02 0.37 0.06 0.00 -0.01 0.00 0.26 0.01 0.10 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.47 0.17 -0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9310 2706.4968 2719.9415 Red. masses -- 9.9170 1.0677 1.0706 Frc consts -- 19.0349 4.6081 4.6664 IR Inten -- 0.7824 56.4208 41.6161 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 6 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 10 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 11 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.09 -0.02 -0.01 -0.02 -0.01 16 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 17 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 18 1 -0.21 0.19 -0.03 0.05 -0.04 0.01 0.03 -0.02 0.00 19 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7852 2728.9424 2756.4273 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8031 IR Inten -- 86.2149 70.6539 107.4337 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.10 0.03 0.01 0.03 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 9 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 10 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 11 1 0.03 0.09 0.03 -0.08 -0.25 -0.09 0.03 0.09 0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.22 0.61 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 17 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 18 1 -0.55 0.43 -0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 19 1 0.03 0.11 0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3417 2781.2558 2789.7495 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8371 IR Inten -- 153.5625 176.5375 145.1177 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 8 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 16 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 17 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 19 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 1083.883321841.527412089.28226 X 0.99940 -0.01031 0.03311 Y 0.01005 0.99992 0.00782 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04703 0.04146 Rotational constants (GHZ): 1.66507 0.98002 0.86381 Zero-point vibrational energy 353085.1 (Joules/Mol) 84.38937 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.56 165.04 249.05 312.30 415.12 (Kelvin) 432.18 502.20 521.28 567.42 641.24 676.78 762.17 805.70 877.07 885.42 905.67 1006.50 1083.11 1179.30 1210.17 1237.85 1338.20 1363.67 1388.99 1477.97 1482.40 1498.90 1538.63 1549.32 1562.93 1604.87 1649.69 1715.61 1724.00 1769.62 1817.09 1886.68 1889.99 1914.53 1942.67 2495.22 2576.47 2596.89 3894.04 3913.38 3918.91 3926.33 3965.88 3990.22 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138853D-45 -45.857445 -105.590670 Total V=0 0.100074D+17 16.000320 36.842099 Vib (Bot) 0.221878D-59 -59.653885 -137.358146 Vib (Bot) 1 0.335420D+01 0.525589 1.210214 Vib (Bot) 2 0.178370D+01 0.251322 0.578689 Vib (Bot) 3 0.116305D+01 0.065599 0.151047 Vib (Bot) 4 0.912397D+00 -0.039816 -0.091681 Vib (Bot) 5 0.663328D+00 -0.178272 -0.410486 Vib (Bot) 6 0.632977D+00 -0.198612 -0.457322 Vib (Bot) 7 0.528906D+00 -0.276621 -0.636944 Vib (Bot) 8 0.505123D+00 -0.296603 -0.682953 Vib (Bot) 9 0.453800D+00 -0.343136 -0.790099 Vib (Bot) 10 0.386120D+00 -0.413278 -0.951608 Vib (Bot) 11 0.358472D+00 -0.445545 -1.025905 Vib (Bot) 12 0.301977D+00 -0.520026 -1.197404 Vib (Bot) 13 0.277547D+00 -0.556663 -1.281765 Vib (Bot) 14 0.242530D+00 -0.615235 -1.416631 Vib (Bot) 15 0.238787D+00 -0.621990 -1.432184 Vib (V=0) 0.159912D+03 2.203881 5.074623 Vib (V=0) 1 0.389126D+01 0.590091 1.358734 Vib (V=0) 2 0.235245D+01 0.371521 0.855459 Vib (V=0) 3 0.176597D+01 0.246984 0.568702 Vib (V=0) 4 0.154042D+01 0.187638 0.432053 Vib (V=0) 5 0.133066D+01 0.124069 0.285679 Vib (V=0) 6 0.130663D+01 0.116154 0.267455 Vib (V=0) 7 0.122783D+01 0.089139 0.205251 Vib (V=0) 8 0.121074D+01 0.083050 0.191231 Vib (V=0) 9 0.117523D+01 0.070122 0.161463 Vib (V=0) 10 0.113173D+01 0.053744 0.123751 Vib (V=0) 11 0.111523D+01 0.047363 0.109056 Vib (V=0) 12 0.108411D+01 0.035075 0.080764 Vib (V=0) 13 0.107187D+01 0.030141 0.069402 Vib (V=0) 14 0.105572D+01 0.023547 0.054220 Vib (V=0) 15 0.105409D+01 0.022879 0.052681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731013D+06 5.863925 13.502187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014660 0.000002271 -0.000008495 2 16 -0.000019429 -0.000019061 0.000007638 3 8 -0.000025411 0.000014070 -0.000002016 4 6 -0.000002405 -0.000009259 -0.000013649 5 1 -0.000004747 0.000002375 0.000000189 6 6 0.000003211 0.000049222 0.000008417 7 1 0.000006287 -0.000026023 -0.000009419 8 6 0.000013798 -0.000006663 0.000021470 9 1 -0.000004747 0.000000155 -0.000003721 10 6 -0.000022222 0.000004718 -0.000017809 11 1 0.000001838 -0.000002457 -0.000000108 12 6 0.000018815 -0.000047090 -0.000001885 13 6 0.000013590 0.000026897 -0.000006862 14 6 -0.000003630 0.000021654 0.000014036 15 1 0.000002643 0.000002356 0.000000670 16 6 0.000006545 -0.000014140 0.000012384 17 1 -0.000000027 0.000000647 -0.000001581 18 1 0.000002062 0.000002239 -0.000001238 19 1 -0.000000829 -0.000001912 0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049222 RMS 0.000014370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025189 RMS 0.000007302 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03846 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08165 0.08477 0.08555 Eigenvalues --- 0.08650 0.09525 0.09725 0.09957 0.10554 Eigenvalues --- 0.10639 0.10684 0.13681 0.14406 0.14871 Eigenvalues --- 0.15877 0.16367 0.19898 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30535 0.32657 0.34455 Eigenvalues --- 0.36093 0.43420 0.48662 0.64701 0.77172 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025649 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75190 0.00001 0.00000 0.00004 0.00004 2.75194 R2 3.20683 -0.00001 0.00000 -0.00011 -0.00011 3.20672 R3 3.55433 0.00000 0.00000 0.00011 0.00011 3.55444 R4 2.73372 0.00000 0.00000 0.00001 0.00001 2.73373 R5 2.04078 0.00000 0.00000 -0.00002 -0.00002 2.04077 R6 2.84939 0.00000 0.00000 -0.00003 -0.00003 2.84936 R7 2.53824 0.00000 0.00000 -0.00001 -0.00001 2.53823 R8 2.09372 0.00003 0.00000 0.00010 0.00010 2.09383 R9 2.89144 -0.00002 0.00000 -0.00009 -0.00009 2.89135 R10 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R11 2.82296 0.00000 0.00000 0.00001 0.00001 2.82298 R12 2.08748 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 2.84737 -0.00002 0.00000 -0.00009 -0.00009 2.84728 R14 2.80684 0.00000 0.00000 0.00008 0.00008 2.80692 R15 2.51883 -0.00002 0.00000 -0.00003 -0.00003 2.51880 R16 2.52447 -0.00002 0.00000 -0.00002 -0.00002 2.52445 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 A1 1.94733 0.00000 0.00000 0.00004 0.00004 1.94737 A2 1.86149 -0.00001 0.00000 -0.00018 -0.00018 1.86131 A3 1.68751 0.00000 0.00000 -0.00002 -0.00002 1.68749 A4 2.04351 0.00000 0.00000 0.00003 0.00003 2.04353 A5 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A6 2.19467 0.00000 0.00000 0.00001 0.00001 2.19467 A7 2.00909 0.00000 0.00000 0.00000 0.00000 2.00909 A8 1.90215 0.00001 0.00000 0.00020 0.00020 1.90235 A9 1.80276 0.00000 0.00000 0.00011 0.00011 1.80287 A10 1.85278 -0.00001 0.00000 -0.00022 -0.00022 1.85256 A11 2.00668 -0.00001 0.00000 -0.00013 -0.00013 2.00654 A12 1.89162 0.00000 0.00000 0.00002 0.00002 1.89165 A13 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A14 2.18566 0.00000 0.00000 0.00002 0.00002 2.18568 A15 2.02697 0.00000 0.00000 0.00001 0.00001 2.02699 A16 2.06985 0.00000 0.00000 -0.00002 -0.00002 2.06983 A17 1.82095 0.00000 0.00000 -0.00015 -0.00015 1.82079 A18 1.92651 0.00000 0.00000 0.00003 0.00003 1.92654 A19 1.79842 -0.00001 0.00000 -0.00003 -0.00003 1.79838 A20 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A21 1.94055 0.00000 0.00000 0.00009 0.00009 1.94064 A22 1.98299 0.00000 0.00000 0.00005 0.00005 1.98305 A23 1.95371 0.00000 0.00000 -0.00006 -0.00006 1.95365 A24 2.13637 0.00002 0.00000 0.00018 0.00018 2.13655 A25 2.19308 -0.00002 0.00000 -0.00012 -0.00012 2.19296 A26 1.96574 0.00000 0.00000 0.00005 0.00005 1.96579 A27 2.13831 0.00001 0.00000 0.00004 0.00004 2.13835 A28 2.17907 -0.00001 0.00000 -0.00009 -0.00009 2.17898 A29 2.15405 0.00000 0.00000 -0.00002 -0.00002 2.15403 A30 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A31 1.97216 0.00000 0.00000 0.00003 0.00003 1.97219 A32 2.15424 0.00000 0.00000 0.00002 0.00002 2.15426 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97009 0.00000 0.00000 -0.00002 -0.00002 1.97007 D1 -1.86787 0.00002 0.00000 0.00083 0.00083 -1.86703 D2 0.06764 0.00000 0.00000 0.00064 0.00064 0.06828 D3 0.99849 0.00000 0.00000 -0.00040 -0.00040 0.99809 D4 -1.13279 0.00000 0.00000 -0.00032 -0.00032 -1.13311 D5 3.02718 0.00000 0.00000 -0.00038 -0.00038 3.02680 D6 -1.00741 0.00000 0.00000 -0.00039 -0.00039 -1.00780 D7 -3.13869 0.00000 0.00000 -0.00031 -0.00031 -3.13900 D8 1.02128 0.00000 0.00000 -0.00036 -0.00036 1.02091 D9 0.92549 0.00000 0.00000 -0.00058 -0.00058 0.92492 D10 3.06679 0.00000 0.00000 -0.00057 -0.00057 3.06622 D11 -1.10857 -0.00001 0.00000 -0.00059 -0.00059 -1.10916 D12 2.01685 0.00001 0.00000 0.00024 0.00024 2.01709 D13 0.00330 0.00000 0.00000 0.00005 0.00005 0.00335 D14 -2.25722 0.00000 0.00000 0.00010 0.00010 -2.25712 D15 -1.09599 0.00001 0.00000 0.00020 0.00020 -1.09579 D16 -3.10954 0.00000 0.00000 0.00001 0.00001 -3.10953 D17 0.91313 0.00000 0.00000 0.00006 0.00006 0.91319 D18 -0.00825 0.00000 0.00000 0.00009 0.00009 -0.00817 D19 -3.10891 0.00000 0.00000 -0.00011 -0.00011 -3.10901 D20 3.10239 0.00000 0.00000 0.00013 0.00013 3.10252 D21 0.00173 -0.00001 0.00000 -0.00006 -0.00006 0.00167 D22 1.09415 0.00001 0.00000 -0.00001 -0.00001 1.09414 D23 -2.05541 0.00001 0.00000 0.00038 0.00038 -2.05503 D24 -0.94697 0.00000 0.00000 -0.00015 -0.00015 -0.94712 D25 2.18665 0.00000 0.00000 0.00024 0.00024 2.18690 D26 3.07082 0.00001 0.00000 0.00000 0.00000 3.07082 D27 -0.07873 0.00001 0.00000 0.00039 0.00039 -0.07835 D28 1.04234 0.00000 0.00000 0.00010 0.00010 1.04244 D29 3.13898 0.00000 0.00000 0.00003 0.00003 3.13901 D30 -0.88477 0.00001 0.00000 0.00018 0.00018 -0.88459 D31 -2.06117 -0.00001 0.00000 -0.00008 -0.00008 -2.06125 D32 0.03547 0.00000 0.00000 -0.00015 -0.00015 0.03532 D33 2.29491 0.00000 0.00000 0.00000 0.00000 2.29490 D34 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D35 1.97761 -0.00001 0.00000 -0.00047 -0.00047 1.97713 D36 0.78930 0.00000 0.00000 -0.00026 -0.00026 0.78904 D37 -2.36405 -0.00001 0.00000 -0.00063 -0.00063 -2.36468 D38 3.04642 0.00000 0.00000 -0.00015 -0.00015 3.04627 D39 -0.10693 0.00000 0.00000 -0.00051 -0.00051 -0.10745 D40 0.10855 0.00000 0.00000 0.00024 0.00024 0.10879 D41 -3.02096 0.00000 0.00000 0.00061 0.00061 -3.02035 D42 -3.02477 0.00000 0.00000 -0.00017 -0.00017 -3.02493 D43 0.12891 0.00000 0.00000 0.00021 0.00021 0.12912 D44 0.01074 0.00000 0.00000 -0.00024 -0.00024 0.01050 D45 -3.13174 0.00000 0.00000 -0.00013 -0.00013 -3.13187 D46 -3.13994 0.00000 0.00000 0.00020 0.00020 -3.13974 D47 0.00076 0.00000 0.00000 0.00031 0.00031 0.00107 D48 -3.12999 0.00000 0.00000 0.00010 0.00010 -3.12989 D49 0.01938 0.00000 0.00000 0.00015 0.00015 0.01953 D50 -0.00163 0.00000 0.00000 -0.00031 -0.00031 -0.00194 D51 -3.13544 0.00000 0.00000 -0.00026 -0.00026 -3.13570 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.913447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 -DE/DX = 0.0 ! ! R2 R(2,3) 1.697 -DE/DX = 0.0 ! ! R3 R(2,10) 1.8809 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0799 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5078 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3432 -DE/DX = 0.0 ! ! R8 R(6,7) 1.108 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5301 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4938 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5068 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4853 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0808 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5738 -DE/DX = 0.0 ! ! A2 A(1,2,10) 106.6554 -DE/DX = 0.0 ! ! A3 A(3,2,10) 96.6872 -DE/DX = 0.0 ! ! A4 A(2,3,6) 117.0844 -DE/DX = 0.0 ! ! A5 A(5,4,6) 119.1191 -DE/DX = 0.0 ! ! A6 A(5,4,8) 125.7451 -DE/DX = 0.0 ! ! A7 A(6,4,8) 115.1126 -DE/DX = 0.0 ! ! A8 A(3,6,4) 108.985 -DE/DX = 0.0 ! ! A9 A(3,6,7) 103.2906 -DE/DX = 0.0 ! ! A10 A(3,6,12) 106.1565 -DE/DX = 0.0 ! ! A11 A(4,6,7) 114.9742 -DE/DX = 0.0 ! ! A12 A(4,6,12) 108.3821 -DE/DX = 0.0 ! ! A13 A(7,6,12) 114.4721 -DE/DX = 0.0 ! ! A14 A(4,8,9) 125.2292 -DE/DX = 0.0 ! ! A15 A(4,8,10) 116.1371 -DE/DX = 0.0 ! ! A16 A(9,8,10) 118.5937 -DE/DX = 0.0 ! ! A17 A(2,10,8) 104.3326 -DE/DX = 0.0 ! ! A18 A(2,10,11) 110.3809 -DE/DX = 0.0 ! ! A19 A(2,10,13) 103.0416 -DE/DX = 0.0 ! ! A20 A(8,10,11) 113.3655 -DE/DX = 0.0 ! ! A21 A(8,10,13) 111.1855 -DE/DX = 0.0 ! ! A22 A(11,10,13) 113.6172 -DE/DX = 0.0 ! ! A23 A(6,12,13) 111.9392 -DE/DX = 0.0 ! ! A24 A(6,12,14) 122.4049 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6542 -DE/DX = 0.0 ! ! A26 A(10,13,12) 112.6286 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5161 -DE/DX = 0.0 ! ! A28 A(12,13,16) 124.8515 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.4181 -DE/DX = 0.0 ! ! A30 A(12,14,18) 123.5854 -DE/DX = 0.0 ! ! A31 A(15,14,18) 112.9965 -DE/DX = 0.0 ! ! A32 A(13,16,17) 123.4288 -DE/DX = 0.0 ! ! A33 A(13,16,19) 123.6921 -DE/DX = 0.0 ! ! A34 A(17,16,19) 112.8778 -DE/DX = 0.0 ! ! D1 D(1,2,3,6) -107.0209 -DE/DX = 0.0 ! ! D2 D(10,2,3,6) 3.8754 -DE/DX = 0.0 ! ! D3 D(1,2,10,8) 57.2095 -DE/DX = 0.0 ! ! D4 D(1,2,10,11) -64.9038 -DE/DX = 0.0 ! ! D5 D(1,2,10,13) 173.4447 -DE/DX = 0.0 ! ! D6 D(3,2,10,8) -57.7203 -DE/DX = 0.0 ! ! D7 D(3,2,10,11) -179.8336 -DE/DX = 0.0 ! ! D8 D(3,2,10,13) 58.5149 -DE/DX = 0.0 ! ! D9 D(2,3,6,4) 53.027 -DE/DX = 0.0 ! ! D10 D(2,3,6,7) 175.7142 -DE/DX = 0.0 ! ! D11 D(2,3,6,12) -63.5163 -DE/DX = 0.0 ! ! D12 D(5,4,6,3) 115.5571 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) 0.1892 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) -129.3292 -DE/DX = 0.0 ! ! D15 D(8,4,6,3) -62.7955 -DE/DX = 0.0 ! ! D16 D(8,4,6,7) -178.1634 -DE/DX = 0.0 ! ! D17 D(8,4,6,12) 52.3183 -DE/DX = 0.0 ! ! D18 D(5,4,8,9) -0.4728 -DE/DX = 0.0 ! ! D19 D(5,4,8,10) -178.1273 -DE/DX = 0.0 ! ! D20 D(6,4,8,9) 177.7539 -DE/DX = 0.0 ! ! D21 D(6,4,8,10) 0.0994 -DE/DX = 0.0 ! ! D22 D(3,6,12,13) 62.6903 -DE/DX = 0.0 ! ! D23 D(3,6,12,14) -117.7661 -DE/DX = 0.0 ! ! D24 D(4,6,12,13) -54.2575 -DE/DX = 0.0 ! ! D25 D(4,6,12,14) 125.2861 -DE/DX = 0.0 ! ! D26 D(7,6,12,13) 175.9453 -DE/DX = 0.0 ! ! D27 D(7,6,12,14) -4.5111 -DE/DX = 0.0 ! ! D28 D(4,8,10,2) 59.7216 -DE/DX = 0.0 ! ! D29 D(4,8,10,11) 179.8501 -DE/DX = 0.0 ! ! D30 D(4,8,10,13) -50.6934 -DE/DX = 0.0 ! ! D31 D(9,8,10,2) -118.0964 -DE/DX = 0.0 ! ! D32 D(9,8,10,11) 2.0321 -DE/DX = 0.0 ! ! D33 D(9,8,10,13) 131.4885 -DE/DX = 0.0 ! ! D34 D(2,10,13,12) -66.0178 -DE/DX = 0.0 ! ! D35 D(2,10,13,16) 113.3084 -DE/DX = 0.0 ! ! D36 D(8,10,13,12) 45.2237 -DE/DX = 0.0 ! ! D37 D(8,10,13,16) -135.4501 -DE/DX = 0.0 ! ! D38 D(11,10,13,12) 174.5468 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -6.1269 -DE/DX = 0.0 ! ! D40 D(6,12,13,10) 6.2194 -DE/DX = 0.0 ! ! D41 D(6,12,13,16) -173.0883 -DE/DX = 0.0 ! ! D42 D(14,12,13,10) -173.3064 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 7.3859 -DE/DX = 0.0 ! ! D44 D(6,12,14,15) 0.6156 -DE/DX = 0.0 ! ! D45 D(6,12,14,18) -179.4357 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -179.9054 -DE/DX = 0.0 ! ! D47 D(13,12,14,18) 0.0433 -DE/DX = 0.0 ! ! D48 D(10,13,16,17) -179.3354 -DE/DX = 0.0 ! ! D49 D(10,13,16,19) 1.1105 -DE/DX = 0.0 ! ! D50 D(12,13,16,17) -0.0932 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:25:22 2017.