Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9360. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da2_endo_optimisedproduct.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 C -2.22836 1.94291 0. C -2.05353 3.14429 -0.87021 C -1.25092 0.85371 -1.91173 C -1.82151 0.77261 -0.51854 H -2.69562 2.06839 0.96983 H -1.8988 -0.19131 -0.03772 C -0.64709 3.22619 -1.40451 C -0.15924 1.92574 -1.93084 H -0.94696 -0.11798 -2.34905 H -2.40395 4.08045 -0.39992 O -2.2822 1.31703 -2.81433 O -4.4336 2.52539 -1.95864 S -3.06898 2.76503 -2.40727 C 0.05622 4.36195 -1.40284 C 1.07357 1.6813 -2.37519 H 1.86088 2.42273 -2.39404 H 1.38981 0.71956 -2.75546 H 1.0624 4.44002 -1.78955 H -0.31593 5.29615 -1.00939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,5) 1.0838 estimate D2E/DX2 ! ! R4 R(2,7) 1.5067 estimate D2E/DX2 ! ! R5 R(2,10) 1.1047 estimate D2E/DX2 ! ! R6 R(2,13) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.5077 estimate D2E/DX2 ! ! R8 R(3,8) 1.5302 estimate D2E/DX2 ! ! R9 R(3,9) 1.1081 estimate D2E/DX2 ! ! R10 R(3,11) 1.4467 estimate D2E/DX2 ! ! R11 R(4,6) 1.08 estimate D2E/DX2 ! ! R12 R(7,8) 1.4853 estimate D2E/DX2 ! ! R13 R(7,14) 1.3359 estimate D2E/DX2 ! ! R14 R(8,15) 1.333 estimate D2E/DX2 ! ! R15 R(11,13) 1.6975 estimate D2E/DX2 ! ! R16 R(12,13) 1.4563 estimate D2E/DX2 ! ! R17 R(14,18) 1.0808 estimate D2E/DX2 ! ! R18 R(14,19) 1.0798 estimate D2E/DX2 ! ! R19 R(15,16) 1.0816 estimate D2E/DX2 ! ! R20 R(15,17) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1313 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.5975 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,7) 111.0731 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.3559 estimate D2E/DX2 ! ! A6 A(1,2,13) 104.5205 estimate D2E/DX2 ! ! A7 A(7,2,10) 113.6403 estimate D2E/DX2 ! ! A8 A(7,2,13) 103.0101 estimate D2E/DX2 ! ! A9 A(10,2,13) 110.3365 estimate D2E/DX2 ! ! A10 A(4,3,8) 108.6167 estimate D2E/DX2 ! ! A11 A(4,3,9) 114.9189 estimate D2E/DX2 ! ! A12 A(4,3,11) 108.9033 estimate D2E/DX2 ! ! A13 A(8,3,9) 114.4397 estimate D2E/DX2 ! ! A14 A(8,3,11) 106.0466 estimate D2E/DX2 ! ! A15 A(9,3,11) 103.3059 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1199 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7419 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1115 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.6221 estimate D2E/DX2 ! ! A20 A(2,7,14) 122.4936 estimate D2E/DX2 ! ! A21 A(8,7,14) 124.8817 estimate D2E/DX2 ! ! A22 A(3,8,7) 112.0021 estimate D2E/DX2 ! ! A23 A(3,8,15) 122.3773 estimate D2E/DX2 ! ! A24 A(7,8,15) 125.6206 estimate D2E/DX2 ! ! A25 A(3,11,13) 116.9995 estimate D2E/DX2 ! ! A26 A(2,13,11) 96.762 estimate D2E/DX2 ! ! A27 A(2,13,12) 106.6981 estimate D2E/DX2 ! ! A28 A(11,13,12) 111.5814 estimate D2E/DX2 ! ! A29 A(7,14,18) 123.4441 estimate D2E/DX2 ! ! A30 A(7,14,19) 123.6786 estimate D2E/DX2 ! ! A31 A(18,14,19) 112.8758 estimate D2E/DX2 ! ! A32 A(8,15,16) 123.5917 estimate D2E/DX2 ! ! A33 A(8,15,17) 123.4154 estimate D2E/DX2 ! ! A34 A(16,15,17) 112.9929 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -50.697 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9214 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 59.7303 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 131.3573 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 1.9757 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -118.2154 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.1884 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -178.2812 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 177.6032 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.4896 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 46.0664 estimate D2E/DX2 ! ! D12 D(1,2,7,14) -134.4892 estimate D2E/DX2 ! ! D13 D(10,2,7,8) 175.297 estimate D2E/DX2 ! ! D14 D(10,2,7,14) -5.2586 estimate D2E/DX2 ! ! D15 D(13,2,7,8) -65.3293 estimate D2E/DX2 ! ! D16 D(13,2,7,14) 114.115 estimate D2E/DX2 ! ! D17 D(1,2,13,11) -57.1362 estimate D2E/DX2 ! ! D18 D(1,2,13,12) 57.8421 estimate D2E/DX2 ! ! D19 D(7,2,13,11) 59.0348 estimate D2E/DX2 ! ! D20 D(7,2,13,12) 174.0131 estimate D2E/DX2 ! ! D21 D(10,2,13,11) -179.3269 estimate D2E/DX2 ! ! D22 D(10,2,13,12) -64.3487 estimate D2E/DX2 ! ! D23 D(8,3,4,1) 52.2731 estimate D2E/DX2 ! ! D24 D(8,3,4,6) -129.4986 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -178.0917 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 0.1365 estimate D2E/DX2 ! ! D27 D(11,3,4,1) -62.7932 estimate D2E/DX2 ! ! D28 D(11,3,4,6) 115.4351 estimate D2E/DX2 ! ! D29 D(4,3,8,7) -53.3702 estimate D2E/DX2 ! ! D30 D(4,3,8,15) 126.6014 estimate D2E/DX2 ! ! D31 D(9,3,8,7) 176.7301 estimate D2E/DX2 ! ! D32 D(9,3,8,15) -3.2983 estimate D2E/DX2 ! ! D33 D(11,3,8,7) 63.5411 estimate D2E/DX2 ! ! D34 D(11,3,8,15) -116.4872 estimate D2E/DX2 ! ! D35 D(4,3,11,13) 53.7711 estimate D2E/DX2 ! ! D36 D(8,3,11,13) -62.9476 estimate D2E/DX2 ! ! D37 D(9,3,11,13) 176.3613 estimate D2E/DX2 ! ! D38 D(2,7,8,3) 5.0062 estimate D2E/DX2 ! ! D39 D(2,7,8,15) -174.9644 estimate D2E/DX2 ! ! D40 D(14,7,8,3) -174.4225 estimate D2E/DX2 ! ! D41 D(14,7,8,15) 5.6069 estimate D2E/DX2 ! ! D42 D(2,7,14,18) -179.4669 estimate D2E/DX2 ! ! D43 D(2,7,14,19) 1.0023 estimate D2E/DX2 ! ! D44 D(8,7,14,18) -0.0921 estimate D2E/DX2 ! ! D45 D(8,7,14,19) -179.6229 estimate D2E/DX2 ! ! D46 D(3,8,15,16) -179.7573 estimate D2E/DX2 ! ! D47 D(3,8,15,17) 0.2966 estimate D2E/DX2 ! ! D48 D(7,8,15,16) 0.2104 estimate D2E/DX2 ! ! D49 D(7,8,15,17) -179.7357 estimate D2E/DX2 ! ! D50 D(3,11,13,2) 2.9769 estimate D2E/DX2 ! ! D51 D(3,11,13,12) -108.0039 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 6 0 -2.228361 1.942910 0.000000 2 6 0 -2.053533 3.144294 -0.870210 3 6 0 -1.250920 0.853715 -1.911726 4 6 0 -1.821514 0.772610 -0.518542 5 1 0 -2.695623 2.068394 0.969829 6 1 0 -1.898805 -0.191308 -0.037721 7 6 0 -0.647095 3.226195 -1.404508 8 6 0 -0.159237 1.925742 -1.930835 9 1 0 -0.946961 -0.117984 -2.349047 10 1 0 -2.403954 4.080452 -0.399915 11 8 0 -2.282196 1.317027 -2.814329 12 8 0 -4.433604 2.525395 -1.958638 13 16 0 -3.068977 2.765030 -2.407265 14 6 0 0.056223 4.361947 -1.402842 15 6 0 1.073573 1.681303 -2.375185 16 1 0 1.860880 2.422733 -2.394038 17 1 0 1.389809 0.719558 -2.755456 18 1 0 1.062401 4.440023 -1.789550 19 1 0 -0.315934 5.296148 -1.009393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493705 0.000000 3 C 2.407578 2.641154 0.000000 4 C 1.343135 2.408815 1.507686 0.000000 5 H 1.083812 2.226114 3.444702 2.158326 0.000000 6 H 2.159842 3.441398 2.241366 1.079954 2.599294 7 C 2.473836 1.506735 2.500107 2.860817 3.342820 8 C 2.830140 2.489609 1.530156 2.467276 3.855834 9 H 3.377468 3.748856 1.108079 2.215570 4.342005 10 H 2.181708 1.104701 3.745249 3.360822 2.451458 11 O 2.883587 2.677833 1.446679 2.404008 3.880119 12 O 3.006434 2.689321 3.595301 3.459645 3.435891 13 S 2.679075 1.880826 2.684030 3.015489 3.468351 14 C 3.610960 2.493481 3.778264 4.146230 4.296814 15 C 4.075869 3.766176 2.510570 3.557299 5.054285 16 H 4.762724 4.262081 3.518201 4.449766 5.674758 17 H 4.709595 4.614120 2.775487 3.913974 5.691033 18 H 4.501908 3.497591 4.269425 4.835529 5.230826 19 H 3.990045 2.769314 4.628565 4.792713 4.471983 6 7 8 9 10 6 H 0.000000 7 C 3.887700 0.000000 8 C 3.330447 1.485329 0.000000 9 H 2.500722 3.487923 2.229849 0.000000 10 H 4.316746 2.196706 3.467744 4.852712 0.000000 11 O 3.183020 2.882026 2.378666 2.014596 3.671612 12 O 4.182775 3.890480 4.316314 4.392784 2.994545 13 S 3.965347 2.661523 3.065612 3.580239 2.490390 14 C 5.139827 1.335886 2.502058 4.687373 2.671624 15 C 4.219649 2.507908 1.333048 2.705675 4.663775 16 H 5.149822 2.813300 2.131298 3.786983 4.991329 17 H 4.362424 3.501038 2.129418 2.515380 5.588991 18 H 5.769478 2.131669 2.798923 5.012584 3.751799 19 H 5.793255 2.133187 3.497606 5.612993 2.491828 11 12 13 14 15 11 O 0.000000 12 O 2.611688 0.000000 13 S 1.697480 1.456330 0.000000 14 C 4.090481 4.882661 3.650464 0.000000 15 C 3.403929 5.587039 4.282081 3.027590 0.000000 16 H 4.308632 6.310360 4.941744 2.828393 1.081631 17 H 3.720760 6.148830 4.917923 4.107921 1.081464 18 H 4.689308 5.822410 4.500606 1.080756 2.820218 19 H 4.791386 5.053053 3.992474 1.079831 4.106485 16 17 18 19 16 H 0.000000 17 H 1.803701 0.000000 18 H 2.252206 3.857723 0.000000 19 H 3.861641 5.186856 1.800389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543918 -0.103821 1.721245 2 6 0 -0.334990 0.968390 0.702488 3 6 0 0.399875 -1.460596 -0.029426 4 6 0 -0.171673 -1.342972 1.360759 5 1 0 -1.006529 0.160401 2.665081 6 1 0 -0.276532 -2.233392 1.962805 7 6 0 1.072788 0.939287 0.166237 8 6 0 1.522223 -0.432209 -0.184775 9 1 0 0.675113 -2.489366 -0.335556 10 1 0 -0.657675 1.967576 1.045802 11 8 0 -0.618259 -1.089206 -0.987733 12 8 0 -2.732942 0.282034 -0.303091 13 16 0 -1.362304 0.421625 -0.775070 14 6 0 1.808804 2.044764 0.022036 15 6 0 2.747041 -0.767994 -0.589853 16 1 0 3.555538 -0.058414 -0.702788 17 1 0 3.034888 -1.779822 -0.840679 18 1 0 2.816502 2.042671 -0.368568 19 1 0 1.464270 3.032628 0.289350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587355 0.9800091 0.8653954 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 351.1742584506 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) = -0.340759752432E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17453 -1.11416 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61316 -0.60092 -0.56075 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00301 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12640 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18831 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269172 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845669 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830760 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909947 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850791 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818448 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572905 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659121 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812807 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384132 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319995 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840687 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840985 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834980 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838127 Mulliken charges: 1 1 C -0.062044 2 C -0.422856 3 C 0.161920 4 C -0.269172 5 H 0.154331 6 H 0.169240 7 C 0.090053 8 C -0.048495 9 H 0.149209 10 H 0.181552 11 O -0.572905 12 O -0.659121 13 S 1.187193 14 C -0.384132 15 C -0.319995 16 H 0.159313 17 H 0.159015 18 H 0.165020 19 H 0.161873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092287 2 C -0.241303 3 C 0.311129 4 C -0.099932 7 C 0.090053 8 C -0.048495 11 O -0.572905 12 O -0.659121 13 S 1.187193 14 C -0.057239 15 C -0.001667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6796 Y= 1.0861 Z= 0.5270 Tot= 3.8725 N-N= 3.511742584506D+02 E-N=-6.303187970000D+02 KE=-3.450138302621D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004004 0.000004448 -0.000027686 2 6 -0.000000423 0.000017844 -0.000030159 3 6 -0.000001303 0.000035094 -0.000050091 4 6 -0.000026247 0.000022999 -0.000040623 5 1 0.000000734 0.000000545 -0.000002854 6 1 -0.000003966 0.000005030 -0.000006414 7 6 0.000027741 0.000006124 -0.000028215 8 6 0.000120477 -0.000035749 -0.000030178 9 1 -0.000003358 0.000006279 -0.000004423 10 1 0.000002589 -0.000000466 -0.000003702 11 8 0.000015657 0.000098843 -0.000046415 12 8 0.000184223 -0.000083703 0.000050436 13 16 -0.000237129 -0.000029503 0.000089220 14 6 0.000015484 -0.000009269 -0.000040311 15 6 -0.000066214 -0.000020007 0.000142973 16 1 -0.000021636 -0.000018088 0.000017588 17 1 -0.000007466 0.000004599 0.000017291 18 1 -0.000006693 -0.000003303 0.000000035 19 1 0.000003527 -0.000001717 -0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237129 RMS 0.000055665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147525 RMS 0.000049235 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01959 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14137 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28970 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93167 RFO step: Lambda=-1.04479106D-05 EMin= 8.47268265D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00584463 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82266 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84732 0.00006 0.00000 0.00034 0.00034 2.84766 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R6 3.55425 -0.00006 0.00000 -0.00045 -0.00045 3.55380 R7 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R8 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R9 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R10 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R11 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R12 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80667 R13 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R14 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R15 3.20777 -0.00004 0.00000 -0.00014 -0.00014 3.20764 R16 2.75207 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04058 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R20 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 A1 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02678 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93859 -0.00002 0.00000 0.00029 0.00029 1.93888 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82423 -0.00010 0.00000 -0.00162 -0.00162 1.82261 A7 1.98340 0.00001 0.00000 0.00005 0.00006 1.98345 A8 1.79786 0.00010 0.00000 0.00120 0.00120 1.79906 A9 1.92574 0.00000 0.00000 -0.00011 -0.00011 1.92562 A10 1.89572 -0.00005 0.00000 -0.00106 -0.00106 1.89466 A11 2.00571 0.00001 0.00000 0.00018 0.00018 2.00589 A12 1.90072 -0.00006 0.00000 0.00016 0.00016 1.90088 A13 1.99735 -0.00001 0.00000 -0.00011 -0.00010 1.99725 A14 1.85086 0.00012 0.00000 0.00085 0.00085 1.85171 A15 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A16 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A17 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A18 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A19 1.96563 -0.00003 0.00000 0.00000 -0.00001 1.96562 A20 2.13792 0.00007 0.00000 0.00022 0.00023 2.13814 A21 2.17960 -0.00004 0.00000 -0.00020 -0.00020 2.17940 A22 1.95480 0.00002 0.00000 -0.00035 -0.00036 1.95445 A23 2.13589 -0.00004 0.00000 0.00007 0.00007 2.13596 A24 2.19249 0.00002 0.00000 0.00028 0.00028 2.19278 A25 2.04203 -0.00004 0.00000 0.00016 0.00014 2.04217 A26 1.68882 0.00004 0.00000 -0.00031 -0.00032 1.68850 A27 1.86223 -0.00009 0.00000 -0.00073 -0.00073 1.86150 A28 1.94746 -0.00002 0.00000 -0.00110 -0.00109 1.94637 A29 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A30 2.15860 0.00001 0.00000 0.00005 0.00005 2.15865 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A32 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A33 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A34 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 D1 -0.88483 -0.00003 0.00000 -0.00162 -0.00162 -0.88644 D2 3.14022 -0.00003 0.00000 -0.00205 -0.00205 3.13817 D3 1.04249 0.00003 0.00000 -0.00093 -0.00094 1.04155 D4 2.29262 -0.00002 0.00000 0.00072 0.00072 2.29334 D5 0.03448 -0.00002 0.00000 0.00029 0.00029 0.03477 D6 -2.06325 0.00004 0.00000 0.00141 0.00140 -2.06184 D7 -0.00329 0.00002 0.00000 0.00406 0.00406 0.00077 D8 -3.11159 0.00000 0.00000 0.00162 0.00162 -3.10997 D9 3.09976 0.00001 0.00000 0.00154 0.00154 3.10130 D10 -0.00854 -0.00001 0.00000 -0.00089 -0.00089 -0.00944 D11 0.80401 -0.00003 0.00000 -0.00495 -0.00494 0.79907 D12 -2.34728 -0.00002 0.00000 -0.00256 -0.00256 -2.34984 D13 3.05951 -0.00004 0.00000 -0.00447 -0.00447 3.05504 D14 -0.09178 -0.00002 0.00000 -0.00209 -0.00209 -0.09387 D15 -1.14021 0.00003 0.00000 -0.00382 -0.00381 -1.14403 D16 1.99168 0.00005 0.00000 -0.00143 -0.00143 1.99025 D17 -0.99721 -0.00007 0.00000 -0.00512 -0.00512 -1.00233 D18 1.00953 -0.00010 0.00000 -0.00662 -0.00662 1.00292 D19 1.03035 -0.00009 0.00000 -0.00494 -0.00494 1.02541 D20 3.03710 -0.00012 0.00000 -0.00644 -0.00644 3.03066 D21 -3.12985 -0.00002 0.00000 -0.00424 -0.00424 -3.13408 D22 -1.12310 -0.00005 0.00000 -0.00574 -0.00574 -1.12884 D23 0.91234 0.00002 0.00000 -0.00116 -0.00116 0.91117 D24 -2.26018 0.00004 0.00000 0.00110 0.00110 -2.25908 D25 -3.10829 -0.00003 0.00000 -0.00209 -0.00209 -3.11038 D26 0.00238 -0.00001 0.00000 0.00017 0.00017 0.00255 D27 -1.09595 -0.00006 0.00000 -0.00169 -0.00169 -1.09764 D28 2.01472 -0.00004 0.00000 0.00057 0.00057 2.01530 D29 -0.93149 -0.00006 0.00000 -0.00542 -0.00542 -0.93690 D30 2.20961 -0.00006 0.00000 -0.00756 -0.00756 2.20205 D31 3.08452 -0.00002 0.00000 -0.00466 -0.00466 3.07986 D32 -0.05757 -0.00003 0.00000 -0.00680 -0.00680 -0.06437 D33 1.10900 -0.00010 0.00000 -0.00531 -0.00531 1.10369 D34 -2.03309 -0.00010 0.00000 -0.00745 -0.00745 -2.04054 D35 0.93848 -0.00002 0.00000 -0.00587 -0.00587 0.93261 D36 -1.09864 0.00000 0.00000 -0.00517 -0.00517 -1.10381 D37 3.07809 -0.00005 0.00000 -0.00550 -0.00550 3.07259 D38 0.08737 0.00007 0.00000 0.00775 0.00775 0.09512 D39 -3.05370 0.00008 0.00000 0.00998 0.00997 -3.04373 D40 -3.04425 0.00005 0.00000 0.00530 0.00530 -3.03895 D41 0.09786 0.00006 0.00000 0.00752 0.00752 0.10538 D42 -3.13229 -0.00001 0.00000 -0.00129 -0.00129 -3.13358 D43 0.01749 -0.00001 0.00000 -0.00146 -0.00146 0.01603 D44 -0.00161 0.00001 0.00000 0.00139 0.00139 -0.00022 D45 -3.13501 0.00001 0.00000 0.00122 0.00122 -3.13379 D46 -3.13736 0.00002 0.00000 0.00165 0.00165 -3.13570 D47 0.00518 -0.00001 0.00000 0.00086 0.00086 0.00604 D48 0.00367 0.00001 0.00000 -0.00079 -0.00079 0.00288 D49 -3.13698 -0.00001 0.00000 -0.00158 -0.00158 -3.13856 D50 0.05196 0.00006 0.00000 0.00766 0.00766 0.05961 D51 -1.88502 0.00015 0.00000 0.00892 0.00892 -1.87610 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.022730 0.001800 NO RMS Displacement 0.005843 0.001200 NO Predicted change in Energy=-5.229593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226089 1.942257 -0.000849 2 6 0 -2.052825 3.144955 -0.869523 3 6 0 -1.252353 0.856119 -1.916225 4 6 0 -1.822831 0.772351 -0.523168 5 1 0 -2.691506 2.066278 0.970050 6 1 0 -1.900913 -0.192567 -0.044508 7 6 0 -0.647604 3.227411 -1.407439 8 6 0 -0.159077 1.926250 -1.931093 9 1 0 -0.949402 -0.114768 -2.356022 10 1 0 -2.401986 4.080522 -0.397130 11 8 0 -2.283021 1.323132 -2.817718 12 8 0 -4.434604 2.518223 -1.947273 13 16 0 -3.073902 2.766571 -2.402768 14 6 0 0.055206 4.363472 -1.408428 15 6 0 1.075826 1.679130 -2.367696 16 1 0 1.864688 2.418947 -2.382010 17 1 0 1.392595 0.716382 -2.744922 18 1 0 1.060783 4.441387 -1.796703 19 1 0 -0.316811 5.298127 -1.015947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493686 0.000000 3 C 2.407597 2.641043 0.000000 4 C 1.343173 2.408756 1.507671 0.000000 5 H 1.083808 2.226093 3.444739 2.158366 0.000000 6 H 2.159888 3.441334 2.241360 1.079944 2.599374 7 C 2.474213 1.506916 2.499521 2.861889 3.343384 8 C 2.828185 2.489668 1.529919 2.466133 3.853496 9 H 3.377591 3.748735 1.108072 2.215675 4.342193 10 H 2.181778 1.104696 3.745140 3.360848 2.451567 11 O 2.884668 2.677217 1.446744 2.404183 3.881535 12 O 2.999640 2.688347 3.590303 3.449275 3.428325 13 S 2.677218 1.880588 2.684137 3.012472 3.465911 14 C 3.612183 2.493791 3.777445 4.148115 4.298684 15 C 4.071099 3.765849 2.510297 3.553414 5.048092 16 H 4.757269 4.261643 3.517858 4.445713 5.667414 17 H 4.703996 4.613675 2.775250 3.908745 5.683583 18 H 4.502696 3.497849 4.268375 4.837246 5.232183 19 H 3.992196 2.769717 4.627869 4.795161 4.475289 6 7 8 9 10 6 H 0.000000 7 C 3.889037 0.000000 8 C 3.329051 1.485224 0.000000 9 H 2.500904 3.487270 2.229559 0.000000 10 H 4.316793 2.196902 3.467645 4.852598 0.000000 11 O 3.183401 2.879194 2.379285 2.014760 3.671048 12 O 4.169950 3.890467 4.316343 4.387066 2.995873 13 S 3.961539 2.662701 3.069987 3.580196 2.490084 14 C 5.142389 1.335881 2.501828 4.686342 2.672186 15 C 4.214431 2.507883 1.332921 2.705505 4.663152 16 H 5.144285 2.813363 2.131127 3.786752 4.990499 17 H 4.354953 3.500934 2.129269 2.515353 5.588238 18 H 5.771946 2.131631 2.798577 5.011211 3.752305 19 H 5.796619 2.133203 3.497416 5.612076 2.492679 11 12 13 14 15 11 O 0.000000 12 O 2.610598 0.000000 13 S 1.697408 1.456249 0.000000 14 C 4.086205 4.884024 3.651044 0.000000 15 C 3.407508 5.589783 4.289989 3.027796 0.000000 16 H 4.312093 6.315055 4.950853 2.829003 1.081589 17 H 3.726070 6.151351 4.926453 4.108051 1.081446 18 H 4.684764 5.824131 4.501993 1.080746 2.820696 19 H 4.786747 5.054844 3.991691 1.079823 4.106556 16 17 18 19 16 H 0.000000 17 H 1.803692 0.000000 18 H 2.253689 3.858093 0.000000 19 H 3.861961 5.186888 1.800374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542836 -0.106589 1.719007 2 6 0 -0.334033 0.968049 0.702811 3 6 0 0.399218 -1.459281 -0.035781 4 6 0 -0.173938 -1.345471 1.354043 5 1 0 -1.004733 0.155496 2.663783 6 1 0 -0.280486 -2.237661 1.953144 7 6 0 1.073182 0.939311 0.164559 8 6 0 1.523457 -0.432319 -0.184403 9 1 0 0.673669 -2.487309 -0.345069 10 1 0 -0.655723 1.966629 1.048799 11 8 0 -0.616990 -1.083066 -0.994349 12 8 0 -2.732833 0.276665 -0.294663 13 16 0 -1.365273 0.424313 -0.772827 14 6 0 1.809056 2.044771 0.019559 15 6 0 2.750715 -0.769661 -0.580277 16 1 0 3.560969 -0.061171 -0.686888 17 1 0 3.039196 -1.781926 -0.828515 18 1 0 2.816616 2.042516 -0.371375 19 1 0 1.464520 3.032772 0.286330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620410 0.9798714 0.8647177 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 351.2052413345 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000761 -0.000006 -0.000022 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) = -0.340831859684E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140115 -0.000105120 -0.000027200 2 6 0.000123312 0.000117062 -0.000089408 3 6 -0.000147186 -0.000104792 -0.000099756 4 6 0.000153765 0.000044523 0.000127342 5 1 0.000021171 -0.000002350 0.000011323 6 1 -0.000024160 0.000000537 -0.000006470 7 6 -0.000014590 0.000026286 0.000229616 8 6 -0.000008375 0.000039886 -0.000108038 9 1 -0.000030086 -0.000001549 -0.000017908 10 1 0.000043406 0.000005326 0.000004890 11 8 0.000079198 0.000110614 -0.000024811 12 8 -0.000021779 -0.000015007 0.000028571 13 16 -0.000059006 -0.000090998 -0.000023801 14 6 -0.000040298 0.000013265 -0.000062155 15 6 0.000077455 -0.000041191 0.000108519 16 1 -0.000002079 -0.000001949 -0.000001813 17 1 -0.000001539 0.000005250 -0.000014931 18 1 -0.000008950 0.000000219 -0.000021200 19 1 -0.000000144 -0.000000010 -0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229616 RMS 0.000070482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085815 RMS 0.000028423 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.21D-06 DEPred=-5.23D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.0454D-01 9.6571D-02 Trust test= 1.38D+00 RLast= 3.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00404 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11729 0.12418 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21710 Eigenvalues --- 0.24998 0.25032 0.28142 0.29059 0.30019 Eigenvalues --- 0.31330 0.32305 0.32805 0.33168 0.34251 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59160 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.37727709D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61225 -0.61225 Iteration 1 RMS(Cart)= 0.00692070 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82266 0.00008 -0.00002 0.00047 0.00045 2.82311 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84766 -0.00009 0.00021 -0.00031 -0.00010 2.84755 R5 2.08757 -0.00001 -0.00001 -0.00003 -0.00004 2.08754 R6 3.55380 0.00005 -0.00028 0.00018 -0.00010 3.55370 R7 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R8 2.89113 0.00008 -0.00027 0.00030 0.00003 2.89116 R9 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R10 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R11 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R12 2.80667 0.00006 -0.00012 0.00031 0.00019 2.80685 R13 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52441 R14 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R15 3.20764 -0.00003 -0.00008 -0.00022 -0.00030 3.20734 R16 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R19 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R20 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 A1 2.02678 0.00000 -0.00006 0.00002 -0.00005 2.02673 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93888 0.00000 0.00017 0.00039 0.00056 1.93944 A5 1.97856 0.00001 0.00008 0.00024 0.00032 1.97888 A6 1.82261 -0.00004 -0.00099 -0.00083 -0.00182 1.82079 A7 1.98345 -0.00003 0.00003 -0.00045 -0.00042 1.98303 A8 1.79906 0.00004 0.00073 0.00038 0.00111 1.80018 A9 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92581 A10 1.89466 -0.00006 -0.00065 -0.00125 -0.00190 1.89276 A11 2.00589 0.00001 0.00011 0.00021 0.00032 2.00622 A12 1.90088 0.00002 0.00010 0.00104 0.00114 1.90202 A13 1.99725 0.00002 -0.00006 0.00037 0.00031 1.99755 A14 1.85171 0.00001 0.00052 -0.00002 0.00050 1.85221 A15 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80305 A16 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A17 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A18 2.07891 0.00000 0.00002 0.00004 0.00006 2.07898 A19 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A20 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13819 A21 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A22 1.95445 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A23 2.13596 0.00000 0.00004 0.00017 0.00022 2.13618 A24 2.19278 0.00000 0.00017 0.00007 0.00025 2.19303 A25 2.04217 0.00001 0.00009 0.00044 0.00050 2.04267 A26 1.68850 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A27 1.86150 0.00000 -0.00045 0.00010 -0.00035 1.86116 A28 1.94637 0.00001 -0.00067 0.00018 -0.00048 1.94589 A29 2.15446 -0.00001 -0.00003 -0.00007 -0.00010 2.15436 A30 2.15865 0.00001 0.00003 0.00007 0.00010 2.15874 A31 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A32 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A33 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A34 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 D1 -0.88644 -0.00001 -0.00099 0.00137 0.00038 -0.88607 D2 3.13817 0.00001 -0.00126 0.00145 0.00019 3.13836 D3 1.04155 0.00001 -0.00057 0.00155 0.00097 1.04252 D4 2.29334 -0.00003 0.00044 -0.00022 0.00022 2.29356 D5 0.03477 -0.00001 0.00018 -0.00014 0.00003 0.03480 D6 -2.06184 -0.00001 0.00086 -0.00004 0.00081 -2.06103 D7 0.00077 -0.00004 0.00248 -0.00160 0.00088 0.00165 D8 -3.10997 0.00000 0.00099 0.00029 0.00128 -3.10869 D9 3.10130 -0.00002 0.00094 0.00011 0.00105 3.10235 D10 -0.00944 0.00002 -0.00055 0.00200 0.00145 -0.00799 D11 0.79907 0.00000 -0.00303 -0.00201 -0.00504 0.79403 D12 -2.34984 -0.00004 -0.00157 -0.00575 -0.00732 -2.35716 D13 3.05504 0.00000 -0.00274 -0.00172 -0.00446 3.05059 D14 -0.09387 -0.00004 -0.00128 -0.00546 -0.00674 -0.10060 D15 -1.14403 0.00003 -0.00234 -0.00141 -0.00374 -1.14777 D16 1.99025 -0.00001 -0.00088 -0.00515 -0.00602 1.98423 D17 -1.00233 -0.00003 -0.00313 -0.00198 -0.00510 -1.00743 D18 1.00292 -0.00001 -0.00405 -0.00186 -0.00591 0.99701 D19 1.02541 -0.00003 -0.00303 -0.00171 -0.00474 1.02067 D20 3.03066 -0.00001 -0.00394 -0.00160 -0.00555 3.02511 D21 -3.13408 -0.00003 -0.00260 -0.00190 -0.00450 -3.13858 D22 -1.12884 -0.00001 -0.00351 -0.00179 -0.00530 -1.13414 D23 0.91117 0.00003 -0.00071 0.00195 0.00123 0.91241 D24 -2.25908 0.00000 0.00067 0.00019 0.00086 -2.25822 D25 -3.11038 0.00002 -0.00128 0.00153 0.00025 -3.11013 D26 0.00255 -0.00002 0.00010 -0.00023 -0.00013 0.00243 D27 -1.09764 0.00003 -0.00103 0.00209 0.00106 -1.09658 D28 2.01530 0.00000 0.00035 0.00033 0.00068 2.01598 D29 -0.93690 -0.00004 -0.00332 -0.00258 -0.00590 -0.94281 D30 2.20205 -0.00005 -0.00463 -0.00506 -0.00968 2.19237 D31 3.07986 -0.00002 -0.00285 -0.00209 -0.00494 3.07492 D32 -0.06437 -0.00003 -0.00416 -0.00456 -0.00872 -0.07309 D33 1.10369 -0.00003 -0.00325 -0.00200 -0.00526 1.09843 D34 -2.04054 -0.00004 -0.00456 -0.00447 -0.00904 -2.04958 D35 0.93261 -0.00005 -0.00360 -0.00285 -0.00644 0.92617 D36 -1.10381 0.00000 -0.00316 -0.00190 -0.00505 -1.10886 D37 3.07259 -0.00003 -0.00337 -0.00220 -0.00557 3.06702 D38 0.09512 0.00002 0.00474 0.00274 0.00749 0.10261 D39 -3.04373 0.00003 0.00611 0.00531 0.01142 -3.03231 D40 -3.03895 0.00006 0.00324 0.00658 0.00983 -3.02912 D41 0.10538 0.00007 0.00461 0.00915 0.01376 0.11914 D42 -3.13358 0.00004 -0.00079 0.00314 0.00235 -3.13123 D43 0.01603 0.00001 -0.00089 0.00159 0.00070 0.01673 D44 -0.00022 0.00000 0.00085 -0.00106 -0.00021 -0.00043 D45 -3.13379 -0.00003 0.00075 -0.00261 -0.00186 -3.13565 D46 -3.13570 0.00000 0.00101 0.00123 0.00225 -3.13346 D47 0.00604 0.00002 0.00053 0.00222 0.00274 0.00878 D48 0.00288 -0.00001 -0.00048 -0.00159 -0.00207 0.00081 D49 -3.13856 0.00001 -0.00097 -0.00061 -0.00157 -3.14014 D50 0.05961 0.00005 0.00469 0.00290 0.00759 0.06720 D51 -1.87610 0.00005 0.00546 0.00287 0.00834 -1.86777 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.028584 0.001800 NO RMS Displacement 0.006919 0.001200 NO Predicted change in Energy=-3.214103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224406 1.940313 -0.001496 2 6 0 -2.051518 3.145279 -0.867511 3 6 0 -1.254118 0.858479 -1.921227 4 6 0 -1.823251 0.771373 -0.527649 5 1 0 -2.687769 2.062219 0.970653 6 1 0 -1.902426 -0.194841 -0.051811 7 6 0 -0.647607 3.228160 -1.408614 8 6 0 -0.158693 1.926490 -1.930918 9 1 0 -0.953042 -0.111370 -2.364584 10 1 0 -2.398600 4.080157 -0.392279 11 8 0 -2.283721 1.330767 -2.821257 12 8 0 -4.435498 2.513811 -1.936638 13 16 0 -3.078061 2.769614 -2.397707 14 6 0 0.053119 4.365460 -1.415650 15 6 0 1.078817 1.676301 -2.358351 16 1 0 1.869536 2.414188 -2.366884 17 1 0 1.395916 0.712877 -2.733547 18 1 0 1.056963 4.443986 -1.808245 19 1 0 -0.319464 5.300914 -1.025657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.407736 2.641140 0.000000 4 C 1.343199 2.408949 1.507833 0.000000 5 H 1.083808 2.226360 3.444898 2.158375 0.000000 6 H 2.159882 3.441511 2.241541 1.079936 2.599330 7 C 2.474839 1.506861 2.499204 2.862524 3.344038 8 C 2.826664 2.489793 1.529934 2.464592 3.851462 9 H 3.377863 3.748818 1.108069 2.216039 4.342531 10 H 2.182198 1.104676 3.745229 3.361161 2.452198 11 O 2.885501 2.676471 1.446786 2.405326 3.882893 12 O 2.993760 2.687963 3.586299 3.441682 3.422110 13 S 2.675499 1.880536 2.684444 3.010753 3.463898 14 C 3.615009 2.493751 3.776691 4.150514 4.302537 15 C 4.066418 3.765567 2.510477 3.548572 5.041663 16 H 4.751839 4.261135 3.517962 4.440529 5.659687 17 H 4.698664 4.613402 2.775562 3.902877 5.676117 18 H 4.505564 3.497753 4.267285 4.839798 5.236230 19 H 3.996417 2.769799 4.627187 4.798555 4.481436 6 7 8 9 10 6 H 0.000000 7 C 3.890042 0.000000 8 C 3.327416 1.485322 0.000000 9 H 2.501443 3.487066 2.229783 0.000000 10 H 4.317143 2.196546 3.467402 4.852683 0.000000 11 O 3.184760 2.876201 2.379776 2.014699 3.670461 12 O 4.160027 3.890659 4.316948 4.382033 2.997906 13 S 3.958958 2.663772 3.074323 3.580066 2.490167 14 C 5.145927 1.335858 2.501787 4.685599 2.672005 15 C 4.208220 2.508148 1.332938 2.706337 4.662231 16 H 5.137538 2.813687 2.131109 3.787532 4.989139 17 H 4.346806 3.501155 2.129291 2.516570 5.587349 18 H 5.775965 2.131548 2.798330 5.010080 3.752100 19 H 5.801506 2.133224 3.497440 5.611325 2.492834 11 12 13 14 15 11 O 0.000000 12 O 2.610037 0.000000 13 S 1.697249 1.456247 0.000000 14 C 4.079940 4.883412 3.649033 0.000000 15 C 3.411794 5.593473 4.298432 3.028583 0.000000 16 H 4.316225 6.320482 4.960443 2.830491 1.081566 17 H 3.732186 6.154984 4.935528 4.108688 1.081439 18 H 4.677446 5.823160 4.499935 1.080741 2.821910 19 H 4.779598 5.053669 3.987463 1.079810 4.107199 16 17 18 19 16 H 0.000000 17 H 1.803668 0.000000 18 H 2.256642 3.859048 0.000000 19 H 3.863134 5.187438 1.800368 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542171 -0.114849 1.716838 2 6 0 -0.333626 0.965405 0.706208 3 6 0 0.399593 -1.457970 -0.045631 4 6 0 -0.173839 -1.351840 1.344863 5 1 0 -1.003281 0.142182 2.663386 6 1 0 -0.281310 -2.247408 1.938724 7 6 0 1.072872 0.939505 0.166096 8 6 0 1.525126 -0.431081 -0.184822 9 1 0 0.673459 -2.484248 -0.361176 10 1 0 -0.654527 1.962341 1.057563 11 8 0 -0.614763 -1.074621 -1.003398 12 8 0 -2.733122 0.271082 -0.286507 13 16 0 -1.368251 0.428086 -0.769345 14 6 0 1.805844 2.046556 0.018768 15 6 0 2.755599 -0.768155 -0.570879 16 1 0 3.567108 -0.059868 -0.668697 17 1 0 3.045566 -1.779884 -0.819545 18 1 0 2.812098 2.046416 -0.375509 19 1 0 1.459595 3.033989 0.285369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647922 0.9797921 0.8640363 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 351.2230750559 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001829 -0.000014 -0.000435 Ang= -0.22 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) = -0.340869251054E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022175 -0.000045415 -0.000018458 2 6 0.000079743 0.000007277 0.000041001 3 6 -0.000104783 -0.000066461 -0.000071676 4 6 0.000026318 0.000050653 0.000018940 5 1 0.000007441 0.000003985 -0.000006439 6 1 0.000011054 0.000002875 0.000000502 7 6 -0.000072204 -0.000021395 0.000049806 8 6 0.000047287 0.000019720 0.000009106 9 1 -0.000032164 0.000015236 -0.000003811 10 1 0.000027044 -0.000014565 0.000029482 11 8 0.000092108 0.000062115 0.000084371 12 8 -0.000096190 0.000041793 0.000011315 13 16 0.000072093 -0.000106971 -0.000097276 14 6 -0.000052137 0.000047770 -0.000130381 15 6 -0.000011471 0.000008873 0.000038795 16 1 0.000002616 0.000002037 0.000008650 17 1 -0.000007031 0.000009716 -0.000015137 18 1 0.000013619 -0.000007662 0.000019085 19 1 0.000018831 -0.000009582 0.000032124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130381 RMS 0.000048175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099186 RMS 0.000024948 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-06 DEPred=-3.21D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.0454D-01 1.1406D-01 Trust test= 1.16D+00 RLast= 3.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03054 0.04936 0.05117 0.05434 0.07321 Eigenvalues --- 0.08084 0.08217 0.10615 0.11806 0.12529 Eigenvalues --- 0.14170 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18127 0.20765 0.21835 Eigenvalues --- 0.25001 0.25069 0.28117 0.29083 0.30083 Eigenvalues --- 0.31337 0.32304 0.32811 0.33168 0.34401 Eigenvalues --- 0.35539 0.35804 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37384 0.51666 0.58147 0.59162 Eigenvalues --- 0.93687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.89396186D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19790 -0.20336 0.00546 Iteration 1 RMS(Cart)= 0.00271626 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53821 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84755 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R6 3.55370 0.00006 -0.00002 0.00015 0.00013 3.55383 R7 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R8 2.89116 0.00003 0.00001 0.00012 0.00013 2.89129 R9 2.09395 -0.00002 0.00000 -0.00007 -0.00008 2.09387 R10 2.73403 -0.00010 0.00002 -0.00022 -0.00020 2.73383 R11 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R12 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R13 2.52441 0.00002 -0.00001 0.00003 0.00002 2.52443 R14 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R15 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R16 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R20 2.04362 -0.00001 0.00000 -0.00002 -0.00002 2.04360 A1 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06992 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93944 0.00002 0.00011 0.00035 0.00046 1.93990 A5 1.97888 0.00000 0.00006 -0.00011 -0.00005 1.97883 A6 1.82079 0.00001 -0.00035 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.80018 -0.00004 0.00021 -0.00064 -0.00042 1.79975 A9 1.92581 0.00002 0.00004 0.00033 0.00036 1.92617 A10 1.89276 -0.00002 -0.00037 -0.00044 -0.00081 1.89196 A11 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A12 1.90202 0.00003 0.00022 0.00014 0.00036 1.90238 A13 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A14 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A15 1.80305 -0.00001 -0.00003 -0.00010 -0.00013 1.80292 A16 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A17 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A18 2.07898 -0.00001 0.00001 -0.00001 0.00000 2.07898 A19 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A20 2.13819 0.00001 0.00001 0.00008 0.00009 2.13828 A21 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A22 1.95396 -0.00001 -0.00009 -0.00006 -0.00016 1.95380 A23 2.13618 0.00004 0.00004 0.00015 0.00020 2.13638 A24 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A25 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 A26 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A27 1.86116 0.00002 -0.00006 0.00019 0.00012 1.86128 A28 1.94589 0.00004 -0.00009 0.00060 0.00051 1.94640 A29 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A30 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A31 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A32 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A33 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A34 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 D1 -0.88607 0.00001 0.00008 0.00028 0.00036 -0.88570 D2 3.13836 0.00001 0.00005 0.00013 0.00018 3.13854 D3 1.04252 -0.00002 0.00020 -0.00027 -0.00007 1.04245 D4 2.29356 0.00000 0.00004 0.00023 0.00027 2.29383 D5 0.03480 0.00001 0.00001 0.00008 0.00008 0.03489 D6 -2.06103 -0.00002 0.00015 -0.00032 -0.00016 -2.06119 D7 0.00165 -0.00001 0.00015 0.00030 0.00045 0.00209 D8 -3.10869 -0.00001 0.00024 -0.00025 0.00000 -3.10869 D9 3.10235 -0.00001 0.00020 0.00035 0.00055 3.10290 D10 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00789 D11 0.79403 -0.00001 -0.00097 -0.00179 -0.00276 0.79127 D12 -2.35716 -0.00002 -0.00143 -0.00236 -0.00379 -2.36096 D13 3.05059 -0.00001 -0.00086 -0.00167 -0.00253 3.04805 D14 -0.10060 -0.00002 -0.00132 -0.00224 -0.00357 -0.10417 D15 -1.14777 -0.00002 -0.00072 -0.00171 -0.00243 -1.15019 D16 1.98423 -0.00002 -0.00118 -0.00228 -0.00346 1.98077 D17 -1.00743 0.00001 -0.00098 -0.00006 -0.00104 -1.00848 D18 0.99701 0.00004 -0.00113 0.00056 -0.00058 0.99643 D19 1.02067 0.00002 -0.00091 0.00010 -0.00081 1.01986 D20 3.02511 0.00006 -0.00106 0.00072 -0.00034 3.02477 D21 -3.13858 -0.00001 -0.00087 -0.00015 -0.00102 -3.13960 D22 -1.13414 0.00003 -0.00102 0.00047 -0.00055 -1.13469 D23 0.91241 0.00000 0.00025 0.00007 0.00032 0.91273 D24 -2.25822 -0.00001 0.00016 0.00057 0.00074 -2.25749 D25 -3.11013 0.00001 0.00006 0.00012 0.00018 -3.10994 D26 0.00243 0.00001 -0.00003 0.00063 0.00060 0.00303 D27 -1.09658 0.00003 0.00022 0.00014 0.00036 -1.09622 D28 2.01598 0.00002 0.00013 0.00064 0.00077 2.01675 D29 -0.94281 -0.00001 -0.00114 -0.00159 -0.00272 -0.94553 D30 2.19237 0.00000 -0.00188 -0.00147 -0.00334 2.18903 D31 3.07492 -0.00001 -0.00095 -0.00154 -0.00250 3.07243 D32 -0.07309 -0.00001 -0.00169 -0.00142 -0.00311 -0.07620 D33 1.09843 0.00000 -0.00101 -0.00160 -0.00261 1.09582 D34 -2.04958 0.00001 -0.00175 -0.00148 -0.00323 -2.05281 D35 0.92617 -0.00002 -0.00124 -0.00049 -0.00173 0.92444 D36 -1.10886 0.00000 -0.00097 -0.00009 -0.00106 -1.10992 D37 3.06702 -0.00001 -0.00107 -0.00037 -0.00144 3.06558 D38 0.10261 0.00002 0.00144 0.00229 0.00373 0.10634 D39 -3.03231 0.00002 0.00220 0.00216 0.00437 -3.02794 D40 -3.02912 0.00003 0.00192 0.00287 0.00479 -3.02433 D41 0.11914 0.00002 0.00268 0.00275 0.00543 0.12457 D42 -3.13123 -0.00002 0.00047 -0.00056 -0.00008 -3.13131 D43 0.01673 0.00004 0.00015 0.00162 0.00176 0.01850 D44 -0.00043 -0.00002 -0.00005 -0.00120 -0.00125 -0.00168 D45 -3.13565 0.00003 -0.00038 0.00098 0.00060 -3.13505 D46 -3.13346 0.00000 0.00044 0.00027 0.00070 -3.13275 D47 0.00878 0.00001 0.00054 0.00044 0.00098 0.00976 D48 0.00081 0.00001 -0.00041 0.00040 0.00000 0.00081 D49 -3.14014 0.00002 -0.00030 0.00058 0.00028 -3.13986 D50 0.06720 0.00001 0.00146 0.00045 0.00191 0.06910 D51 -1.86777 -0.00001 0.00160 0.00017 0.00177 -1.86600 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011532 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy=-5.779296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223617 1.939123 -0.001507 2 6 0 -2.050915 3.145071 -0.866279 3 6 0 -1.254774 0.859099 -1.922879 4 6 0 -1.823399 0.770612 -0.529225 5 1 0 -2.686083 2.060170 0.971160 6 1 0 -1.902616 -0.196093 -0.054408 7 6 0 -0.647821 3.228321 -1.409088 8 6 0 -0.158536 1.926392 -1.930365 9 1 0 -0.954594 -0.110288 -2.367752 10 1 0 -2.397086 4.079517 -0.389575 11 8 0 -2.283890 1.333529 -2.822165 12 8 0 -4.435917 2.514392 -1.934125 13 16 0 -3.078887 2.771106 -2.396019 14 6 0 0.051728 4.366335 -1.419456 15 6 0 1.079880 1.675394 -2.354536 16 1 0 1.871134 2.412723 -2.360781 17 1 0 1.397205 0.711902 -2.729329 18 1 0 1.055077 4.444929 -1.813321 19 1 0 -0.320713 5.301944 -1.029719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493977 0.000000 3 C 2.407651 2.641196 0.000000 4 C 1.343160 2.409030 1.507792 0.000000 5 H 1.083793 2.226349 3.444804 2.158318 0.000000 6 H 2.159858 3.441584 2.241498 1.079928 2.599294 7 C 2.475167 1.506733 2.499118 2.862949 3.344349 8 C 2.825813 2.489690 1.530003 2.463898 3.850355 9 H 3.377813 3.748826 1.108030 2.216075 4.342495 10 H 2.182195 1.104658 3.745262 3.361171 2.452118 11 O 2.885566 2.676089 1.446678 2.405515 3.883179 12 O 2.993362 2.688176 3.586055 3.440895 3.421829 13 S 2.675327 1.880607 2.684589 3.010506 3.463758 14 C 3.616508 2.493711 3.776386 4.151847 4.304538 15 C 4.064406 3.765200 2.510633 3.546748 5.038926 16 H 4.749470 4.260556 3.518069 4.438548 5.656355 17 H 4.696535 4.613112 2.775793 3.900795 5.673155 18 H 4.506836 3.497671 4.266802 4.840985 5.238004 19 H 3.998353 2.769911 4.626994 4.800159 4.484149 6 7 8 9 10 6 H 0.000000 7 C 3.890537 0.000000 8 C 3.326556 1.485311 0.000000 9 H 2.501533 3.487041 2.230041 0.000000 10 H 4.317137 2.196331 3.467144 4.852672 0.000000 11 O 3.185215 2.874673 2.379900 2.014479 3.670253 12 O 4.159048 3.890377 4.317609 4.381391 2.998680 13 S 3.958665 2.663299 3.075520 3.579923 2.490504 14 C 5.147675 1.335871 2.501711 4.685307 2.672005 15 C 4.205750 2.508068 1.332890 2.707013 4.661563 16 H 5.134829 2.813549 2.131041 3.788189 4.988142 17 H 4.343787 3.501076 2.129239 2.517478 5.586763 18 H 5.777612 2.131525 2.798139 5.009608 3.752067 19 H 5.803624 2.133267 3.497401 5.611095 2.493078 11 12 13 14 15 11 O 0.000000 12 O 2.610417 0.000000 13 S 1.697129 1.456290 0.000000 14 C 4.076838 4.881960 3.646804 0.000000 15 C 3.413282 5.595058 4.300889 3.028635 0.000000 16 H 4.317610 6.322284 4.963103 2.830712 1.081562 17 H 3.734367 6.156837 4.938301 4.108644 1.081426 18 H 4.674107 5.821734 4.497875 1.080748 2.822030 19 H 4.776530 5.052059 3.984902 1.079801 4.107147 16 17 18 19 16 H 0.000000 17 H 1.803671 0.000000 18 H 2.257327 3.858965 0.000000 19 H 3.863096 5.187330 1.800361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541486 -0.120639 1.716377 2 6 0 -0.333781 0.963079 0.709211 3 6 0 0.400307 -1.457593 -0.050644 4 6 0 -0.173006 -1.356278 1.340214 5 1 0 -1.002112 0.133181 2.664008 6 1 0 -0.279920 -2.253812 1.931184 7 6 0 1.072036 0.939645 0.167573 8 6 0 1.525826 -0.429960 -0.185138 9 1 0 0.674182 -2.482678 -0.369898 10 1 0 -0.654658 1.958730 1.064156 11 8 0 -0.613630 -1.070809 -1.007309 12 8 0 -2.733528 0.269915 -0.284283 13 16 0 -1.369071 0.429866 -0.767455 14 6 0 1.802993 2.047926 0.019356 15 6 0 2.757522 -0.765635 -0.568337 16 1 0 3.568994 -0.056768 -0.662140 17 1 0 3.048577 -1.776617 -0.818702 18 1 0 2.808830 2.049366 -0.375998 19 1 0 1.456042 3.034623 0.287729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654335 0.9798886 0.8638732 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 351.2296826243 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001212 -0.000029 -0.000335 Ang= -0.14 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) = -0.340876828755E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019441 0.000026285 -0.000003167 2 6 0.000007731 -0.000019108 0.000077331 3 6 -0.000035473 -0.000029208 -0.000052711 4 6 0.000016464 -0.000001132 0.000029142 5 1 -0.000005722 0.000005000 -0.000001295 6 1 0.000003835 -0.000003133 0.000004557 7 6 -0.000023261 0.000002430 0.000012215 8 6 0.000004469 -0.000001855 -0.000024188 9 1 -0.000003805 0.000008399 -0.000004458 10 1 0.000004546 -0.000012700 0.000024324 11 8 0.000025930 0.000044976 0.000052766 12 8 -0.000033093 0.000038664 0.000000435 13 16 0.000032147 -0.000073179 -0.000086640 14 6 0.000003818 0.000009139 0.000002215 15 6 0.000017864 -0.000001654 -0.000006154 16 1 0.000008412 0.000001535 0.000008954 17 1 0.000000951 0.000001282 -0.000004086 18 1 -0.000003445 0.000003687 -0.000018740 19 1 -0.000001925 0.000000570 -0.000010500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086640 RMS 0.000026115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056487 RMS 0.000016038 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.58D-07 DEPred=-5.78D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01323 0.01472 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03462 0.04937 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21013 0.21553 Eigenvalues --- 0.24945 0.25040 0.28063 0.29032 0.30751 Eigenvalues --- 0.31251 0.32016 0.32809 0.33168 0.34245 Eigenvalues --- 0.35546 0.35805 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51982 0.58138 0.59480 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.88365684D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45435 -0.32715 -0.31977 0.19258 Iteration 1 RMS(Cart)= 0.00197803 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53821 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55383 0.00006 0.00013 0.00016 0.00029 3.55412 R7 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R8 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R9 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R10 2.73383 -0.00004 -0.00011 -0.00006 -0.00016 2.73366 R11 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R12 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R13 2.52443 0.00001 0.00001 0.00003 0.00003 2.52447 R14 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R15 3.20711 -0.00004 -0.00011 -0.00012 -0.00023 3.20688 R16 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75203 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R20 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 A1 2.02682 -0.00001 0.00005 0.00003 0.00008 2.02690 A2 2.06992 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93990 0.00002 0.00023 0.00024 0.00047 1.94036 A5 1.97883 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00017 0.00013 1.82066 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79975 -0.00004 -0.00028 -0.00053 -0.00081 1.79895 A9 1.92617 0.00001 0.00021 0.00011 0.00032 1.92650 A10 1.89196 0.00001 -0.00040 -0.00003 -0.00043 1.89152 A11 2.00637 0.00000 0.00007 0.00006 0.00014 2.00651 A12 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A13 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A14 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A15 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A16 2.00917 0.00000 -0.00001 -0.00001 -0.00002 2.00915 A17 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A18 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A19 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A20 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A21 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A22 1.95380 -0.00002 -0.00007 -0.00008 -0.00015 1.95365 A23 2.13638 0.00002 0.00010 0.00006 0.00016 2.13654 A24 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A25 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A26 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A27 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A28 1.94640 0.00003 0.00038 0.00031 0.00069 1.94709 A29 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A30 2.15881 0.00000 0.00003 0.00001 0.00005 2.15886 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A32 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A33 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A34 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -0.88570 0.00002 0.00052 0.00017 0.00070 -0.88501 D2 3.13854 0.00001 0.00050 -0.00011 0.00039 3.13893 D3 1.04245 -0.00002 0.00027 -0.00024 0.00003 1.04248 D4 2.29383 0.00001 0.00001 0.00052 0.00053 2.29436 D5 0.03489 0.00001 -0.00001 0.00024 0.00023 0.03511 D6 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D7 0.00209 -0.00001 -0.00047 0.00024 -0.00022 0.00187 D8 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D9 3.10290 -0.00001 0.00009 -0.00013 -0.00005 3.10285 D10 -0.00789 0.00000 0.00040 -0.00045 -0.00005 -0.00793 D11 0.79127 0.00000 -0.00094 -0.00084 -0.00178 0.78949 D12 -2.36096 -0.00001 -0.00216 -0.00105 -0.00321 -2.36417 D13 3.04805 0.00000 -0.00086 -0.00076 -0.00162 3.04643 D14 -0.10417 -0.00001 -0.00208 -0.00098 -0.00305 -0.10722 D15 -1.15019 -0.00001 -0.00084 -0.00087 -0.00171 -1.15191 D16 1.98077 -0.00002 -0.00206 -0.00108 -0.00314 1.97762 D17 -1.00848 0.00000 -0.00014 0.00020 0.00007 -1.00841 D18 0.99643 0.00003 0.00026 0.00049 0.00075 0.99718 D19 1.01986 0.00002 -0.00002 0.00032 0.00031 1.02017 D20 3.02477 0.00004 0.00038 0.00061 0.00099 3.02576 D21 -3.13960 0.00000 -0.00022 0.00029 0.00007 -3.13953 D22 -1.13469 0.00002 0.00018 0.00057 0.00075 -1.13394 D23 0.91273 0.00000 0.00053 -0.00007 0.00046 0.91318 D24 -2.25749 0.00000 0.00023 0.00022 0.00045 -2.25704 D25 -3.10994 0.00001 0.00052 -0.00013 0.00039 -3.10955 D26 0.00303 0.00000 0.00022 0.00016 0.00039 0.00341 D27 -1.09622 0.00002 0.00062 -0.00010 0.00052 -1.09570 D28 2.01675 0.00001 0.00033 0.00019 0.00052 2.01727 D29 -0.94553 0.00001 -0.00095 -0.00059 -0.00153 -0.94706 D30 2.18903 0.00001 -0.00129 -0.00074 -0.00204 2.18699 D31 3.07243 0.00000 -0.00087 -0.00060 -0.00146 3.07096 D32 -0.07620 0.00000 -0.00121 -0.00076 -0.00197 -0.07817 D33 1.09582 0.00001 -0.00083 -0.00068 -0.00151 1.09431 D34 -2.05281 0.00001 -0.00118 -0.00084 -0.00202 -2.05483 D35 0.92444 -0.00001 -0.00047 0.00014 -0.00034 0.92410 D36 -1.10992 -0.00001 -0.00013 0.00018 0.00005 -1.10987 D37 3.06558 0.00000 -0.00031 0.00019 -0.00012 3.06546 D38 0.10634 0.00001 0.00115 0.00101 0.00217 0.10851 D39 -3.02794 0.00001 0.00152 0.00118 0.00269 -3.02525 D40 -3.02433 0.00002 0.00241 0.00123 0.00364 -3.02069 D41 0.12457 0.00002 0.00277 0.00140 0.00416 0.12873 D42 -3.13131 0.00002 0.00051 0.00080 0.00131 -3.13000 D43 0.01850 0.00000 0.00117 -0.00036 0.00081 0.01931 D44 -0.00168 0.00001 -0.00086 0.00056 -0.00030 -0.00197 D45 -3.13505 -0.00001 -0.00020 -0.00060 -0.00080 -3.13585 D46 -3.13275 0.00001 0.00029 0.00058 0.00087 -3.13189 D47 0.00976 0.00000 0.00063 -0.00003 0.00060 0.01036 D48 0.00081 0.00001 -0.00011 0.00040 0.00029 0.00110 D49 -3.13986 0.00000 0.00023 -0.00020 0.00003 -3.13984 D50 0.06910 -0.00001 0.00036 -0.00024 0.00012 0.06922 D51 -1.86600 -0.00001 0.00015 -0.00020 -0.00006 -1.86606 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.001978 0.001200 NO Predicted change in Energy=-2.799103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223289 1.937993 -0.001251 2 6 0 -2.050461 3.144668 -0.864927 3 6 0 -1.255087 0.859355 -1.923741 4 6 0 -1.823349 0.769838 -0.529968 5 1 0 -2.685514 2.058370 0.971611 6 1 0 -1.902544 -0.197229 -0.055875 7 6 0 -0.647856 3.228240 -1.408901 8 6 0 -0.158349 1.926232 -1.929897 9 1 0 -0.955455 -0.109659 -2.369719 10 1 0 -2.396126 4.078665 -0.387001 11 8 0 -2.283981 1.335227 -2.822379 12 8 0 -4.436046 2.516624 -1.933604 13 16 0 -3.078697 2.772480 -2.395114 14 6 0 0.050680 4.366870 -1.421950 15 6 0 1.080617 1.674832 -2.352213 16 1 0 1.872274 2.411754 -2.356694 17 1 0 1.398105 0.711352 -2.726882 18 1 0 1.053234 4.445824 -1.817788 19 1 0 -0.321982 5.302740 -1.033079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493945 0.000000 3 C 2.407663 2.641281 0.000000 4 C 1.343160 2.409065 1.507825 0.000000 5 H 1.083791 2.226254 3.444824 2.158329 0.000000 6 H 2.159869 3.441617 2.241538 1.079933 2.599326 7 C 2.475522 1.506716 2.499081 2.863224 3.344770 8 C 2.825560 2.489746 1.530065 2.463589 3.850035 9 H 3.377857 3.748877 1.108000 2.216176 4.342572 10 H 2.182007 1.104648 3.745330 3.361079 2.451768 11 O 2.885442 2.675860 1.446591 2.405617 3.883107 12 O 2.994178 2.688406 3.586801 3.442041 3.422665 13 S 2.675570 1.880762 2.684734 3.010854 3.464012 14 C 3.617840 2.493762 3.776173 4.152861 4.306398 15 C 4.063504 3.765114 2.510798 3.545787 5.037722 16 H 4.748284 4.260327 3.518207 4.437392 5.654726 17 H 4.695552 4.613081 2.776035 3.899695 5.671794 18 H 4.508284 3.497695 4.266419 4.842115 5.240126 19 H 4.000145 2.770052 4.626839 4.801503 4.486759 6 7 8 9 10 6 H 0.000000 7 C 3.890857 0.000000 8 C 3.326149 1.485355 0.000000 9 H 2.501703 3.487027 2.230173 0.000000 10 H 4.317006 2.196350 3.467152 4.852706 0.000000 11 O 3.185508 2.873730 2.379941 2.014342 3.670163 12 O 4.160469 3.890000 4.318248 4.382017 2.998871 13 S 3.959110 2.662578 3.075873 3.579878 2.490891 14 C 5.149005 1.335889 2.501683 4.685070 2.672273 15 C 4.204406 2.508093 1.332887 2.707453 4.661353 16 H 5.133207 2.813541 2.131037 3.788634 4.987737 17 H 4.342129 3.501108 2.129241 2.518109 5.586594 18 H 5.779178 2.131526 2.798007 5.009180 3.752338 19 H 5.805409 2.133304 3.497408 5.610879 2.493562 11 12 13 14 15 11 O 0.000000 12 O 2.610940 0.000000 13 S 1.697005 1.456314 0.000000 14 C 4.074642 4.880155 3.644465 0.000000 15 C 3.414221 5.596197 4.301925 3.028733 0.000000 16 H 4.318591 6.323362 4.964244 2.830976 1.081571 17 H 3.735786 6.158378 4.939644 4.108675 1.081420 18 H 4.671405 5.819573 4.495135 1.080757 2.822190 19 H 4.774118 5.049645 3.982064 1.079792 4.107203 16 17 18 19 16 H 0.000000 17 H 1.803675 0.000000 18 H 2.258027 3.858972 0.000000 19 H 3.863226 5.187342 1.800359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541164 -0.126073 1.716361 2 6 0 -0.334318 0.960679 0.712339 3 6 0 0.401339 -1.457389 -0.054550 4 6 0 -0.171770 -1.360379 1.336734 5 1 0 -1.001832 0.124794 2.664755 6 1 0 -0.277835 -2.259627 1.925255 7 6 0 1.071058 0.939835 0.169497 8 6 0 1.526373 -0.428691 -0.185614 9 1 0 0.675658 -2.481333 -0.376964 10 1 0 -0.655655 1.955015 1.070509 11 8 0 -0.612680 -1.068177 -1.010010 12 8 0 -2.733891 0.269731 -0.283736 13 16 0 -1.369280 0.431115 -0.766065 14 6 0 1.799977 2.049408 0.020745 15 6 0 2.758932 -0.762627 -0.567547 16 1 0 3.570122 -0.053006 -0.658127 17 1 0 3.051114 -1.772815 -0.819775 18 1 0 2.805041 2.052717 -0.376585 19 1 0 1.451871 3.035404 0.290163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654082 0.9799947 0.8638258 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 351.2280971222 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001097 0.000000 -0.000364 Ang= -0.13 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) = -0.340880412909E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005456 0.000031722 -0.000013862 2 6 0.000003225 -0.000021830 0.000066319 3 6 0.000017860 0.000017120 0.000000346 4 6 -0.000007103 -0.000015296 0.000002971 5 1 -0.000008379 -0.000001908 0.000002378 6 1 0.000001920 0.000000597 0.000000787 7 6 -0.000006655 0.000014431 -0.000030331 8 6 -0.000002301 -0.000010002 0.000000145 9 1 0.000007557 0.000001094 -0.000000897 10 1 -0.000000769 -0.000004652 0.000003709 11 8 -0.000028329 0.000016513 0.000012180 12 8 0.000027099 0.000018924 -0.000007659 13 16 -0.000009699 -0.000033387 -0.000033568 14 6 -0.000009122 -0.000007677 -0.000007728 15 6 0.000007008 -0.000005151 0.000007135 16 1 0.000001330 0.000002110 -0.000002696 17 1 -0.000000207 0.000000702 -0.000004811 18 1 0.000000437 -0.000000785 0.000001323 19 1 0.000000672 -0.000002524 0.000004257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066319 RMS 0.000015435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031009 RMS 0.000007637 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-07 DEPred=-2.80D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02919 0.02959 0.03009 Eigenvalues --- 0.03574 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08007 0.08243 0.10672 0.11616 0.12301 Eigenvalues --- 0.14085 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20806 0.21303 Eigenvalues --- 0.24961 0.25044 0.28105 0.28823 0.30715 Eigenvalues --- 0.31336 0.32046 0.32817 0.33168 0.34140 Eigenvalues --- 0.35551 0.35800 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51967 0.58227 0.59415 Eigenvalues --- 0.94178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.77957683D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28394 -0.25157 -0.13439 0.11769 -0.01567 Iteration 1 RMS(Cart)= 0.00036063 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00002 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R8 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R9 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R10 2.73366 0.00001 -0.00006 0.00007 0.00002 2.73368 R11 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R12 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R13 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R14 2.51879 0.00001 -0.00001 0.00002 0.00001 2.51881 R15 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R16 2.75203 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94036 0.00001 0.00009 0.00011 0.00020 1.94057 A5 1.97862 0.00000 -0.00009 0.00002 -0.00007 1.97855 A6 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A7 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A8 1.79895 -0.00002 -0.00034 -0.00013 -0.00047 1.79848 A9 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A10 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A11 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A12 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90245 A13 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A14 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A15 1.80287 0.00000 0.00000 0.00003 0.00003 1.80290 A16 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A17 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A18 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A19 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A20 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A21 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A22 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A23 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A24 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A25 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A26 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A27 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A28 1.94709 0.00001 0.00025 0.00001 0.00026 1.94734 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A30 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A31 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A33 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A34 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 D1 -0.88501 0.00001 0.00015 0.00020 0.00035 -0.88466 D2 3.13893 0.00000 0.00007 0.00008 0.00015 3.13907 D3 1.04248 0.00000 -0.00011 0.00009 -0.00002 1.04247 D4 2.29436 0.00001 0.00015 0.00024 0.00038 2.29475 D5 0.03511 0.00000 0.00007 0.00011 0.00018 0.03529 D6 -2.06133 0.00000 -0.00011 0.00012 0.00002 -2.06131 D7 0.00187 0.00000 -0.00008 -0.00014 -0.00022 0.00165 D8 -3.10891 0.00000 -0.00017 0.00004 -0.00012 -3.10904 D9 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D10 -0.00793 0.00000 -0.00017 0.00001 -0.00016 -0.00809 D11 0.78949 -0.00001 -0.00016 -0.00021 -0.00037 0.78912 D12 -2.36417 0.00000 -0.00033 -0.00011 -0.00044 -2.36461 D13 3.04643 0.00000 -0.00016 -0.00008 -0.00023 3.04620 D14 -0.10722 0.00000 -0.00033 0.00002 -0.00031 -0.10753 D15 -1.15191 -0.00001 -0.00024 -0.00018 -0.00042 -1.15232 D16 1.97762 -0.00001 -0.00041 -0.00008 -0.00049 1.97713 D17 -1.00841 0.00000 0.00043 0.00009 0.00052 -1.00789 D18 0.99718 0.00001 0.00069 0.00008 0.00078 0.99796 D19 1.02017 0.00001 0.00047 0.00016 0.00062 1.02079 D20 3.02576 0.00001 0.00074 0.00015 0.00088 3.02664 D21 -3.13953 0.00000 0.00038 0.00008 0.00046 -3.13907 D22 -1.13394 0.00001 0.00065 0.00007 0.00072 -1.13322 D23 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D24 -2.25704 0.00000 0.00008 -0.00006 0.00002 -2.25702 D25 -3.10955 0.00000 0.00006 0.00001 0.00007 -3.10949 D26 0.00341 0.00000 0.00014 -0.00017 -0.00002 0.00339 D27 -1.09570 0.00000 0.00002 0.00003 0.00005 -1.09565 D28 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D29 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D30 2.18699 0.00000 0.00018 -0.00029 -0.00011 2.18688 D31 3.07096 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D32 -0.07817 0.00000 0.00012 -0.00023 -0.00011 -0.07828 D33 1.09431 0.00000 -0.00006 -0.00012 -0.00019 1.09412 D34 -2.05483 0.00000 0.00013 -0.00028 -0.00016 -2.05498 D35 0.92410 0.00001 0.00041 0.00019 0.00061 0.92471 D36 -1.10987 0.00000 0.00041 0.00015 0.00057 -1.10930 D37 3.06546 0.00001 0.00040 0.00019 0.00059 3.06605 D38 0.10851 0.00001 0.00009 0.00019 0.00028 0.10879 D39 -3.02525 0.00001 -0.00010 0.00035 0.00025 -3.02501 D40 -3.02069 0.00000 0.00027 0.00008 0.00035 -3.02034 D41 0.12873 0.00000 0.00007 0.00025 0.00032 0.12905 D42 -3.13000 0.00000 0.00011 -0.00008 0.00003 -3.12997 D43 0.01931 0.00000 0.00019 0.00003 0.00023 0.01954 D44 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D45 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D46 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D47 0.01036 0.00000 -0.00006 0.00025 0.00018 0.01055 D48 0.00110 0.00000 0.00028 -0.00028 0.00000 0.00110 D49 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D50 0.06922 -0.00001 -0.00056 -0.00020 -0.00076 0.06846 D51 -1.86606 0.00000 -0.00067 -0.00011 -0.00078 -1.86684 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002313 0.001800 NO RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-4.498857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223307 1.937762 -0.001123 2 6 0 -2.050391 3.144501 -0.864606 3 6 0 -1.255034 0.859285 -1.923637 4 6 0 -1.823250 0.769646 -0.529851 5 1 0 -2.685735 2.058031 0.971667 6 1 0 -1.902400 -0.197450 -0.055809 7 6 0 -0.647906 3.228187 -1.408877 8 6 0 -0.158317 1.926174 -1.929805 9 1 0 -0.955353 -0.109675 -2.369696 10 1 0 -2.396056 4.078407 -0.386515 11 8 0 -2.284080 1.335139 -2.822123 12 8 0 -4.435969 2.517848 -1.934181 13 16 0 -3.078295 2.772716 -2.395221 14 6 0 0.050442 4.366913 -1.422294 15 6 0 1.080676 1.674817 -2.352092 16 1 0 1.872297 2.411786 -2.356597 17 1 0 1.398177 0.711391 -2.726891 18 1 0 1.052897 4.445949 -1.818370 19 1 0 -0.322220 5.302750 -1.033351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407639 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083801 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 C 2.475653 1.506719 2.499055 2.863310 3.344997 8 C 2.825621 2.489762 1.530058 2.463622 3.850165 9 H 3.377846 3.748875 1.107998 2.216185 4.342565 10 H 2.181910 1.104643 3.745320 3.361034 2.451631 11 O 2.885289 2.675869 1.446599 2.405547 3.882878 12 O 2.994843 2.688432 3.587379 3.443058 3.423259 13 S 2.675792 1.880850 2.684752 3.011152 3.464220 14 C 3.618071 2.493754 3.776117 4.153012 4.306815 15 C 4.063557 3.765125 2.510817 3.545798 5.037864 16 H 4.748361 4.260328 3.518225 4.437420 5.654921 17 H 4.695631 4.613107 2.776080 3.899741 5.671958 18 H 4.508536 3.497689 4.266354 4.842283 5.240594 19 H 4.000346 2.770034 4.626784 4.801629 4.487149 6 7 8 9 10 6 H 0.000000 7 C 3.890956 0.000000 8 C 3.326179 1.485362 0.000000 9 H 2.501734 3.486978 2.230124 0.000000 10 H 4.316946 2.196390 3.467179 4.852696 0.000000 11 O 3.185437 2.873666 2.380005 2.014371 3.670183 12 O 4.161742 3.889723 4.318380 4.382720 2.998643 13 S 3.959479 2.662165 3.075633 3.579904 2.491020 14 C 5.149202 1.335877 2.501670 4.684980 2.672345 15 C 4.204407 2.508108 1.332895 2.707422 4.661373 16 H 5.133232 2.813557 2.131047 3.788607 4.987753 17 H 4.342175 3.501126 2.129253 2.518104 5.586624 18 H 5.779408 2.131515 2.797985 5.009065 3.752409 19 H 5.805580 2.133285 3.497393 5.610795 2.493633 11 12 13 14 15 11 O 0.000000 12 O 2.611105 0.000000 13 S 1.696953 1.456294 0.000000 14 C 4.074453 4.879442 3.643769 0.000000 15 C 3.414365 5.596313 4.301660 3.028743 0.000000 16 H 4.318721 6.323282 4.963882 2.831006 1.081577 17 H 3.735927 6.158647 4.939420 4.108674 1.081421 18 H 4.671196 5.818817 4.494353 1.080758 2.822198 19 H 4.773943 5.048772 3.981421 1.079790 4.107200 16 17 18 19 16 H 0.000000 17 H 1.803677 0.000000 18 H 2.258080 3.858957 0.000000 19 H 3.863232 5.187333 1.800364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127378 1.716508 2 6 0 -0.334553 0.960015 0.713200 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361356 1.336229 5 1 0 -1.002005 0.122774 2.664996 6 1 0 -0.277007 -2.260964 1.924262 7 6 0 1.070680 0.939923 0.169952 8 6 0 1.526445 -0.428296 -0.185799 9 1 0 0.676373 -2.481053 -0.378193 10 1 0 -0.656153 1.954012 1.072060 11 8 0 -0.612609 -1.067985 -1.010219 12 8 0 -2.733943 0.270151 -0.284135 13 16 0 -1.369110 0.431232 -0.765879 14 6 0 1.799089 2.049832 0.021330 15 6 0 2.759103 -0.761646 -0.567950 16 1 0 3.570051 -0.051704 -0.658255 17 1 0 3.051573 -1.771588 -0.820834 18 1 0 2.804031 2.053680 -0.376305 19 1 0 1.450718 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651813 0.9800491 0.8638628 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 351.2264837826 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000001 -0.000103 Ang= -0.03 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) = -0.340880982061E-01 A.U. after 10 cycles NFock= 9 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 6 0.000005641 0.000017485 -0.000012523 2 6 0.000003511 -0.000006440 0.000027857 3 6 0.000018648 0.000011334 0.000011612 4 6 -0.000010094 -0.000009655 -0.000004496 5 1 -0.000003184 -0.000002445 0.000002333 6 1 0.000000696 0.000002388 -0.000000751 7 6 0.000000454 -0.000004626 -0.000005895 8 6 -0.000001511 -0.000003693 -0.000004678 9 1 0.000001444 -0.000000628 -0.000002643 10 1 -0.000000447 -0.000000562 -0.000002487 11 8 -0.000016780 0.000001995 -0.000000991 12 8 0.000022363 0.000004358 -0.000007088 13 16 -0.000019020 -0.000014601 -0.000003528 14 6 0.000006146 0.000001801 0.000004925 15 6 -0.000006090 0.000001845 -0.000003640 16 1 -0.000000256 -0.000000728 0.000001806 17 1 0.000000782 -0.000000878 0.000003257 18 1 -0.000000914 0.000001167 -0.000002347 19 1 -0.000001390 0.000001883 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027857 RMS 0.000008252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023856 RMS 0.000003776 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.69D-08 DEPred=-4.50D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.74D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03793 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08239 0.10568 0.11799 0.12307 Eigenvalues --- 0.14190 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20505 0.21315 Eigenvalues --- 0.24975 0.25051 0.28109 0.28679 0.30401 Eigenvalues --- 0.31435 0.32155 0.32817 0.33167 0.33894 Eigenvalues --- 0.35541 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51875 0.58410 0.59618 Eigenvalues --- 0.93845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.94688300D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11353 -0.08224 -0.07351 0.04144 0.00079 Iteration 1 RMS(Cart)= 0.00006718 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R8 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R9 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R10 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R15 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R16 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94057 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A11 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A12 1.90245 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A13 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A14 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A15 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A16 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A17 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A18 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A19 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A20 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A21 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A22 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A23 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A24 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A25 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A26 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A27 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A28 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D2 3.13907 0.00000 0.00002 -0.00006 -0.00003 3.13904 D3 1.04247 0.00000 0.00000 -0.00005 -0.00004 1.04242 D4 2.29475 0.00000 0.00005 0.00006 0.00011 2.29485 D5 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D6 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D9 3.10259 0.00000 -0.00005 0.00000 -0.00005 3.10254 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 0.78912 0.00000 0.00002 -0.00006 -0.00004 0.78908 D12 -2.36461 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D13 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D14 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D15 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D16 1.97713 0.00000 0.00000 -0.00003 -0.00004 1.97710 D17 -1.00789 0.00000 0.00011 0.00001 0.00012 -1.00777 D18 0.99796 0.00000 0.00014 0.00002 0.00016 0.99812 D19 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D20 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D21 -3.13907 0.00000 0.00010 0.00000 0.00010 -3.13897 D22 -1.13322 0.00000 0.00013 0.00001 0.00014 -1.13308 D23 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D24 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D25 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D26 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D27 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D28 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D29 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D30 2.18688 0.00000 0.00007 -0.00007 0.00000 2.18688 D31 3.07082 0.00000 0.00005 -0.00003 0.00001 3.07084 D32 -0.07828 0.00000 0.00006 -0.00011 -0.00005 -0.07833 D33 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D34 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D35 0.92471 0.00000 0.00014 0.00006 0.00020 0.92490 D36 -1.10930 0.00000 0.00011 0.00003 0.00015 -1.10916 D37 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D38 0.10879 0.00000 -0.00006 0.00005 -0.00001 0.10877 D39 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D40 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D41 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D42 -3.12997 0.00000 0.00005 0.00003 0.00008 -3.12990 D43 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D44 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D45 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D46 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D47 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D48 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D49 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D50 0.06846 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00017 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.809772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,9) 1.108 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4854 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,15) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.697 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1359 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5909 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2337 -DE/DX = 0.0 ! ! A4 A(1,2,7) 111.1862 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.3624 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.3265 -DE/DX = 0.0 ! ! A7 A(7,2,10) 113.6192 -DE/DX = 0.0 ! ! A8 A(7,2,13) 103.0451 -DE/DX = 0.0 ! ! A9 A(10,2,13) 110.3841 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3786 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.9652 -DE/DX = 0.0 ! ! A12 A(4,3,11) 109.0026 -DE/DX = 0.0 ! ! A13 A(8,3,9) 114.475 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.1416 -DE/DX = 0.0 ! ! A15 A(9,3,11) 103.2985 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1182 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.6318 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.5186 -DE/DX = 0.0 ! ! A21 A(8,7,14) 124.8457 -DE/DX = 0.0 ! ! A22 A(3,8,7) 111.9343 -DE/DX = 0.0 ! ! A23 A(3,8,15) 122.4163 -DE/DX = 0.0 ! ! A24 A(7,8,15) 125.6478 -DE/DX = 0.0 ! ! A25 A(3,11,13) 117.0874 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.6844 -DE/DX = 0.0 ! ! A27 A(2,13,12) 106.6462 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.5746 -DE/DX = 0.0 ! ! A29 A(7,14,18) 123.4292 -DE/DX = 0.0 ! ! A30 A(7,14,19) 123.6929 -DE/DX = 0.0 ! ! A31 A(18,14,19) 112.8765 -DE/DX = 0.0 ! ! A32 A(8,15,16) 123.5851 -DE/DX = 0.0 ! ! A33 A(8,15,17) 123.4164 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9984 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -50.6872 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.8557 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 59.729 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 131.4793 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 2.0222 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7653 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 45.2132 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -135.482 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) 174.5344 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) -6.1609 -DE/DX = 0.0 ! ! D15 D(13,2,7,8) -66.0233 -DE/DX = 0.0 ! ! D16 D(13,2,7,14) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -57.7481 -DE/DX = 0.0 ! ! D18 D(1,2,13,12) 57.1789 -DE/DX = 0.0 ! ! D19 D(7,2,13,11) 58.4869 -DE/DX = 0.0 ! ! D20 D(7,2,13,12) 173.4139 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -179.8557 -DE/DX = 0.0 ! ! D22 D(10,2,13,12) -64.9287 -DE/DX = 0.0 ! ! D23 D(8,3,4,1) 52.3276 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -129.3176 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -178.1605 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 0.1943 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) -62.7761 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) 115.5787 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -54.2705 -DE/DX = 0.0 ! ! D30 D(4,3,8,15) 125.2993 -DE/DX = 0.0 ! ! D31 D(9,3,8,7) 175.9452 -DE/DX = 0.0 ! ! D32 D(9,3,8,15) -4.485 -DE/DX = 0.0 ! ! D33 D(11,3,8,7) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,3,8,15) -117.7418 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 52.9817 -DE/DX = 0.0 ! ! D36 D(8,3,11,13) -63.5584 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 175.6717 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) 6.233 -DE/DX = 0.0 ! ! D39 D(2,7,8,15) -173.32 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) -173.0527 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 7.3943 -DE/DX = 0.0 ! ! D42 D(2,7,14,18) -179.3343 -DE/DX = 0.0 ! ! D43 D(2,7,14,19) 1.1194 -DE/DX = 0.0 ! ! D44 D(8,7,14,18) -0.1162 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) -179.6625 -DE/DX = 0.0 ! ! D46 D(3,8,15,16) -179.4459 -DE/DX = 0.0 ! ! D47 D(3,8,15,17) 0.6043 -DE/DX = 0.0 ! ! D48 D(7,8,15,16) 0.0629 -DE/DX = 0.0 ! ! D49 D(7,8,15,17) -179.8869 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) 3.9227 -DE/DX = 0.0 ! ! D51 D(3,11,13,12) -106.9623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223307 1.937762 -0.001123 2 6 0 -2.050391 3.144501 -0.864606 3 6 0 -1.255034 0.859285 -1.923637 4 6 0 -1.823250 0.769646 -0.529851 5 1 0 -2.685735 2.058031 0.971667 6 1 0 -1.902400 -0.197450 -0.055809 7 6 0 -0.647906 3.228187 -1.408877 8 6 0 -0.158317 1.926174 -1.929805 9 1 0 -0.955353 -0.109675 -2.369696 10 1 0 -2.396056 4.078407 -0.386515 11 8 0 -2.284080 1.335139 -2.822123 12 8 0 -4.435969 2.517848 -1.934181 13 16 0 -3.078295 2.772716 -2.395221 14 6 0 0.050442 4.366913 -1.422294 15 6 0 1.080676 1.674817 -2.352092 16 1 0 1.872297 2.411786 -2.356597 17 1 0 1.398177 0.711391 -2.726891 18 1 0 1.052897 4.445949 -1.818370 19 1 0 -0.322220 5.302750 -1.033351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407639 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083801 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 C 2.475653 1.506719 2.499055 2.863310 3.344997 8 C 2.825621 2.489762 1.530058 2.463622 3.850165 9 H 3.377846 3.748875 1.107998 2.216185 4.342565 10 H 2.181910 1.104643 3.745320 3.361034 2.451631 11 O 2.885289 2.675869 1.446599 2.405547 3.882878 12 O 2.994843 2.688432 3.587379 3.443058 3.423259 13 S 2.675792 1.880850 2.684752 3.011152 3.464220 14 C 3.618071 2.493754 3.776117 4.153012 4.306815 15 C 4.063557 3.765125 2.510817 3.545798 5.037864 16 H 4.748361 4.260328 3.518225 4.437420 5.654921 17 H 4.695631 4.613107 2.776080 3.899741 5.671958 18 H 4.508536 3.497689 4.266354 4.842283 5.240594 19 H 4.000346 2.770034 4.626784 4.801629 4.487149 6 7 8 9 10 6 H 0.000000 7 C 3.890956 0.000000 8 C 3.326179 1.485362 0.000000 9 H 2.501734 3.486978 2.230124 0.000000 10 H 4.316946 2.196390 3.467179 4.852696 0.000000 11 O 3.185437 2.873666 2.380005 2.014371 3.670183 12 O 4.161742 3.889723 4.318380 4.382720 2.998643 13 S 3.959479 2.662165 3.075633 3.579904 2.491020 14 C 5.149202 1.335877 2.501670 4.684980 2.672345 15 C 4.204407 2.508108 1.332895 2.707422 4.661373 16 H 5.133232 2.813557 2.131047 3.788607 4.987753 17 H 4.342175 3.501126 2.129253 2.518104 5.586624 18 H 5.779408 2.131515 2.797985 5.009065 3.752409 19 H 5.805580 2.133285 3.497393 5.610795 2.493633 11 12 13 14 15 11 O 0.000000 12 O 2.611105 0.000000 13 S 1.696953 1.456294 0.000000 14 C 4.074453 4.879442 3.643769 0.000000 15 C 3.414365 5.596313 4.301660 3.028743 0.000000 16 H 4.318721 6.323282 4.963882 2.831006 1.081577 17 H 3.735927 6.158647 4.939420 4.108674 1.081421 18 H 4.671196 5.818817 4.494353 1.080758 2.822198 19 H 4.773943 5.048772 3.981421 1.079790 4.107200 16 17 18 19 16 H 0.000000 17 H 1.803677 0.000000 18 H 2.258080 3.858957 0.000000 19 H 3.863232 5.187333 1.800364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127378 1.716508 2 6 0 -0.334553 0.960015 0.713200 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361356 1.336229 5 1 0 -1.002005 0.122774 2.664996 6 1 0 -0.277007 -2.260964 1.924262 7 6 0 1.070680 0.939923 0.169952 8 6 0 1.526445 -0.428296 -0.185799 9 1 0 0.676373 -2.481053 -0.378193 10 1 0 -0.656153 1.954012 1.072060 11 8 0 -0.612609 -1.067985 -1.010219 12 8 0 -2.733943 0.270151 -0.284135 13 16 0 -1.369110 0.431232 -0.765879 14 6 0 1.799089 2.049832 0.021330 15 6 0 2.759103 -0.761646 -0.567950 16 1 0 3.570051 -0.051704 -0.658255 17 1 0 3.051573 -1.771588 -0.820834 18 1 0 2.804031 2.053680 -0.376305 19 1 0 1.450718 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651813 0.9800491 0.8638628 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818491 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320847 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 H 0.154399 6 H 0.169317 7 C 0.090303 8 C -0.047431 9 H 0.149294 10 H 0.181509 11 O -0.572709 12 O -0.659602 13 S 1.187507 14 C -0.384550 15 C -0.320847 16 H 0.159421 17 H 0.158994 18 H 0.165137 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.310925 4 C -0.099998 7 C 0.090303 8 C -0.047431 11 O -0.572709 12 O -0.659602 13 S 1.187507 14 C -0.057606 15 C -0.002433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264837826D+02 E-N=-6.304227882459D+02 KE=-3.450288782017D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2233072607,1.9377622374,-0.0011226772|C,-2.050 3914265,3.1445009817,-0.8646056692|C,-1.2550336604,0.8592854588,-1.923 6370026|C,-1.8232504656,0.7696459066,-0.5298512049|H,-2.6857347387,2.0 580307657,0.9716670573|H,-1.9023995477,-0.1974502024,-0.0558085304|C,- 0.6479057532,3.2281871125,-1.4088772302|C,-0.1583167181,1.9261741948,- 1.929804823|H,-0.9553534278,-0.1096748604,-2.3696955825|H,-2.396055924 4,4.0784071501,-0.3865147419|O,-2.2840796955,1.3351393859,-2.822122958 9|O,-4.4359687643,2.5178479804,-1.9341808656|S,-3.0782953275,2.7727160 17,-2.3952214486|C,0.0504421579,4.3669130278,-1.4222941892|C,1.0806755 114,1.6748171078,-2.3520917129|H,1.872296706,2.4117861914,-2.356597249 |H,1.3981774844,0.7113910972,-2.7268913976|H,1.0528966236,4.4459489553 ,-1.8183698556|H,-0.3222203526,5.3027503624,-1.0333509181||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.703e-009|RMSF=8.252e-006| Dipole=1.4274395,0.4471581,0.2620215|PG=C01 [X(C8H8O2S1)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:30:32 2018. 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2233072607,1.9377622374,-0.0011226772 C,0,-2.0503914265,3.1445009817,-0.8646056692 C,0,-1.2550336604,0.8592854588,-1.9236370026 C,0,-1.8232504656,0.7696459066,-0.5298512049 H,0,-2.6857347387,2.0580307657,0.9716670573 H,0,-1.9023995477,-0.1974502024,-0.0558085304 C,0,-0.6479057532,3.2281871125,-1.4088772302 C,0,-0.1583167181,1.9261741948,-1.929804823 H,0,-0.9553534278,-0.1096748604,-2.3696955825 H,0,-2.3960559244,4.0784071501,-0.3865147419 O,0,-2.2840796955,1.3351393859,-2.8221229589 O,0,-4.4359687643,2.5178479804,-1.9341808656 S,0,-3.0782953275,2.772716017,-2.3952214486 C,0,0.0504421579,4.3669130278,-1.4222941892 C,0,1.0806755114,1.6748171078,-2.3520917129 H,0,1.872296706,2.4117861914,-2.356597249 H,0,1.3981774844,0.7113910972,-2.7268913976 H,0,1.0528966236,4.4459489553,-1.8183698556 H,0,-0.3222203526,5.3027503624,-1.0333509181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5301 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.108 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4466 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.697 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1359 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5909 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2337 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.1862 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 113.3624 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(7,2,13) 103.0451 calculate D2E/DX2 analytically ! ! A9 A(10,2,13) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.3786 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 114.9652 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 109.0026 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 114.475 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 106.1416 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 103.2985 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1134 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7454 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1182 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.6318 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 122.5186 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 124.8457 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 111.9343 calculate D2E/DX2 analytically ! ! A23 A(3,8,15) 122.4163 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 125.6478 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 117.0874 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 96.6844 calculate D2E/DX2 analytically ! ! A27 A(2,13,12) 106.6462 calculate D2E/DX2 analytically ! ! A28 A(11,13,12) 111.5746 calculate D2E/DX2 analytically ! ! A29 A(7,14,18) 123.4292 calculate D2E/DX2 analytically ! ! A30 A(7,14,19) 123.6929 calculate D2E/DX2 analytically ! ! A31 A(18,14,19) 112.8765 calculate D2E/DX2 analytically ! ! A32 A(8,15,16) 123.5851 calculate D2E/DX2 analytically ! ! A33 A(8,15,17) 123.4164 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.9984 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -50.6872 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 179.8557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 59.729 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 131.4793 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 2.0222 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -118.1045 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.1348 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 177.7653 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.4638 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 45.2132 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -135.482 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) 174.5344 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) -6.1609 calculate D2E/DX2 analytically ! ! D15 D(13,2,7,8) -66.0233 calculate D2E/DX2 analytically ! ! D16 D(13,2,7,14) 113.2815 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) -57.7481 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,12) 57.1789 calculate D2E/DX2 analytically ! ! D19 D(7,2,13,11) 58.4869 calculate D2E/DX2 analytically ! ! D20 D(7,2,13,12) 173.4139 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -179.8557 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,12) -64.9287 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,1) 52.3276 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -129.3176 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -178.1605 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 0.1943 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) -62.7761 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,6) 115.5787 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) -54.2705 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,15) 125.2993 calculate D2E/DX2 analytically ! ! D31 D(9,3,8,7) 175.9452 calculate D2E/DX2 analytically ! ! D32 D(9,3,8,15) -4.485 calculate D2E/DX2 analytically ! ! D33 D(11,3,8,7) 62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,3,8,15) -117.7418 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 52.9817 calculate D2E/DX2 analytically ! ! D36 D(8,3,11,13) -63.5584 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 175.6717 calculate D2E/DX2 analytically ! ! D38 D(2,7,8,3) 6.233 calculate D2E/DX2 analytically ! ! D39 D(2,7,8,15) -173.32 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,3) -173.0527 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 7.3943 calculate D2E/DX2 analytically ! ! D42 D(2,7,14,18) -179.3343 calculate D2E/DX2 analytically ! ! D43 D(2,7,14,19) 1.1194 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,18) -0.1162 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,19) -179.6625 calculate D2E/DX2 analytically ! ! D46 D(3,8,15,16) -179.4459 calculate D2E/DX2 analytically ! ! D47 D(3,8,15,17) 0.6043 calculate D2E/DX2 analytically ! ! D48 D(7,8,15,16) 0.0629 calculate D2E/DX2 analytically ! ! D49 D(7,8,15,17) -179.8869 calculate D2E/DX2 analytically ! ! D50 D(3,11,13,2) 3.9227 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,12) -106.9623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223307 1.937762 -0.001123 2 6 0 -2.050391 3.144501 -0.864606 3 6 0 -1.255034 0.859285 -1.923637 4 6 0 -1.823250 0.769646 -0.529851 5 1 0 -2.685735 2.058031 0.971667 6 1 0 -1.902400 -0.197450 -0.055809 7 6 0 -0.647906 3.228187 -1.408877 8 6 0 -0.158317 1.926174 -1.929805 9 1 0 -0.955353 -0.109675 -2.369696 10 1 0 -2.396056 4.078407 -0.386515 11 8 0 -2.284080 1.335139 -2.822123 12 8 0 -4.435969 2.517848 -1.934181 13 16 0 -3.078295 2.772716 -2.395221 14 6 0 0.050442 4.366913 -1.422294 15 6 0 1.080676 1.674817 -2.352092 16 1 0 1.872297 2.411786 -2.356597 17 1 0 1.398177 0.711391 -2.726891 18 1 0 1.052897 4.445949 -1.818370 19 1 0 -0.322220 5.302750 -1.033351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407639 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083801 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 C 2.475653 1.506719 2.499055 2.863310 3.344997 8 C 2.825621 2.489762 1.530058 2.463622 3.850165 9 H 3.377846 3.748875 1.107998 2.216185 4.342565 10 H 2.181910 1.104643 3.745320 3.361034 2.451631 11 O 2.885289 2.675869 1.446599 2.405547 3.882878 12 O 2.994843 2.688432 3.587379 3.443058 3.423259 13 S 2.675792 1.880850 2.684752 3.011152 3.464220 14 C 3.618071 2.493754 3.776117 4.153012 4.306815 15 C 4.063557 3.765125 2.510817 3.545798 5.037864 16 H 4.748361 4.260328 3.518225 4.437420 5.654921 17 H 4.695631 4.613107 2.776080 3.899741 5.671958 18 H 4.508536 3.497689 4.266354 4.842283 5.240594 19 H 4.000346 2.770034 4.626784 4.801629 4.487149 6 7 8 9 10 6 H 0.000000 7 C 3.890956 0.000000 8 C 3.326179 1.485362 0.000000 9 H 2.501734 3.486978 2.230124 0.000000 10 H 4.316946 2.196390 3.467179 4.852696 0.000000 11 O 3.185437 2.873666 2.380005 2.014371 3.670183 12 O 4.161742 3.889723 4.318380 4.382720 2.998643 13 S 3.959479 2.662165 3.075633 3.579904 2.491020 14 C 5.149202 1.335877 2.501670 4.684980 2.672345 15 C 4.204407 2.508108 1.332895 2.707422 4.661373 16 H 5.133232 2.813557 2.131047 3.788607 4.987753 17 H 4.342175 3.501126 2.129253 2.518104 5.586624 18 H 5.779408 2.131515 2.797985 5.009065 3.752409 19 H 5.805580 2.133285 3.497393 5.610795 2.493633 11 12 13 14 15 11 O 0.000000 12 O 2.611105 0.000000 13 S 1.696953 1.456294 0.000000 14 C 4.074453 4.879442 3.643769 0.000000 15 C 3.414365 5.596313 4.301660 3.028743 0.000000 16 H 4.318721 6.323282 4.963882 2.831006 1.081577 17 H 3.735927 6.158647 4.939420 4.108674 1.081421 18 H 4.671196 5.818817 4.494353 1.080758 2.822198 19 H 4.773943 5.048772 3.981421 1.079790 4.107200 16 17 18 19 16 H 0.000000 17 H 1.803677 0.000000 18 H 2.258080 3.858957 0.000000 19 H 3.863232 5.187333 1.800364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127378 1.716508 2 6 0 -0.334553 0.960015 0.713200 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361356 1.336229 5 1 0 -1.002005 0.122774 2.664996 6 1 0 -0.277007 -2.260964 1.924262 7 6 0 1.070680 0.939923 0.169952 8 6 0 1.526445 -0.428296 -0.185799 9 1 0 0.676373 -2.481053 -0.378193 10 1 0 -0.656153 1.954012 1.072060 11 8 0 -0.612609 -1.067985 -1.010219 12 8 0 -2.733943 0.270151 -0.284135 13 16 0 -1.369110 0.431232 -0.765879 14 6 0 1.799089 2.049832 0.021330 15 6 0 2.759103 -0.761646 -0.567950 16 1 0 3.570051 -0.051704 -0.658255 17 1 0 3.051573 -1.771588 -0.820834 18 1 0 2.804031 2.053680 -0.376305 19 1 0 1.450718 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651813 0.9800491 0.8638628 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 351.2264837826 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_optimisedproduct.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) = -0.340880982054E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -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=6.02D-02 Max=7.04D-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=6.15D-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=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818491 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320847 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 H 0.154399 6 H 0.169317 7 C 0.090303 8 C -0.047431 9 H 0.149294 10 H 0.181509 11 O -0.572709 12 O -0.659602 13 S 1.187507 14 C -0.384550 15 C -0.320847 16 H 0.159421 17 H 0.158994 18 H 0.165137 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.310925 4 C -0.099998 7 C 0.090303 8 C -0.047431 11 O -0.572709 12 O -0.659602 13 S 1.187507 14 C -0.057606 15 C -0.002433 APT charges: 1 1 C 0.005143 2 C -0.587319 3 C 0.368123 4 C -0.387701 5 H 0.172483 6 H 0.204253 7 C 0.227688 8 C -0.057781 9 H 0.105456 10 H 0.174033 11 O -0.777550 12 O -0.775104 13 S 1.476253 14 C -0.514757 15 C -0.411255 16 H 0.174688 17 H 0.206537 18 H 0.186285 19 H 0.210540 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413286 3 C 0.473578 4 C -0.183448 7 C 0.227688 8 C -0.057781 11 O -0.777550 12 O -0.775104 13 S 1.476253 14 C -0.117933 15 C -0.030030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264837826D+02 E-N=-6.304227882024D+02 KE=-3.450288781964D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6238 -0.2318 -0.1787 0.6621 0.9566 1.2790 Low frequencies --- 61.5194 114.7512 173.0964 Diagonal vibrational polarizability: 21.1069597 26.0210542 22.2792030 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 -- 61.5194 114.7512 173.0964 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.12 3 6 0.01 -0.01 0.09 0.03 -0.06 0.05 0.03 0.00 -0.10 4 6 0.02 0.06 0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 5 1 -0.04 0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 6 1 0.04 0.09 0.14 0.15 -0.15 0.05 0.35 0.03 0.03 7 6 0.01 0.01 0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 8 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 9 1 0.03 -0.02 0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 10 1 -0.05 0.03 -0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 11 8 -0.02 -0.10 0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 12 8 0.00 0.02 -0.10 -0.01 0.31 -0.26 -0.10 0.25 0.05 13 16 0.03 -0.05 -0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 14 6 0.09 -0.01 0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 15 6 -0.10 0.06 -0.30 -0.02 0.08 -0.06 0.10 0.02 0.21 16 1 -0.13 0.08 -0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 17 1 -0.13 0.07 -0.38 0.03 0.10 -0.09 0.17 0.02 0.30 18 1 0.13 -0.02 0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 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 -- 217.1307 288.5256 300.3965 Red. masses -- 6.8224 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 -0.08 -0.02 -0.02 0.06 0.02 0.03 2 6 0.00 -0.02 -0.06 -0.03 -0.04 -0.03 -0.03 -0.03 -0.04 3 6 0.07 -0.04 0.06 0.14 0.01 0.09 0.01 0.01 0.03 4 6 -0.18 -0.04 -0.05 0.07 0.00 0.06 0.08 0.02 0.05 5 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 0.15 0.06 0.07 6 1 -0.36 -0.05 -0.10 0.13 0.01 0.10 0.20 0.04 0.10 7 6 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 -0.02 -0.01 8 6 0.04 0.00 0.07 0.18 -0.08 0.10 0.04 -0.01 0.02 9 1 0.13 -0.03 0.10 0.01 0.00 0.02 -0.04 0.00 0.03 10 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 -0.05 -0.03 -0.06 11 8 0.13 -0.05 -0.05 0.23 0.23 0.03 0.12 0.09 -0.07 12 8 0.11 0.29 0.34 -0.29 0.11 -0.15 -0.01 0.05 0.02 13 16 0.03 -0.13 -0.05 -0.20 -0.03 0.06 -0.02 -0.01 -0.03 14 6 -0.06 0.03 -0.05 0.12 -0.19 -0.07 -0.19 0.11 0.08 15 6 0.03 0.10 -0.08 0.16 0.06 -0.11 -0.04 -0.25 -0.04 16 1 -0.04 0.17 -0.15 0.06 0.16 -0.22 0.09 -0.42 -0.16 17 1 0.09 0.13 -0.13 0.23 0.10 -0.16 -0.27 -0.33 0.01 18 1 -0.06 0.07 -0.04 0.15 -0.35 0.01 -0.16 0.34 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 -- 349.0633 362.3152 394.3632 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3581 0.2479 IR Inten -- 8.4720 12.1471 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 -0.08 0.01 0.04 3 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 0.03 0.05 -0.02 4 6 -0.06 0.02 0.02 0.17 0.02 0.13 0.16 -0.03 0.03 5 1 0.63 0.12 0.34 -0.04 0.04 -0.01 -0.18 -0.16 -0.06 6 1 -0.05 0.02 0.03 0.51 0.10 0.30 0.42 -0.02 0.08 7 6 -0.07 0.00 0.03 -0.11 -0.16 -0.03 -0.06 0.11 0.10 8 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 -0.06 0.12 0.06 9 1 -0.09 -0.05 0.06 -0.21 -0.10 0.00 0.09 0.08 -0.08 10 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 -0.18 -0.04 0.08 11 8 0.12 0.04 -0.20 0.00 0.07 0.02 0.02 0.01 -0.01 12 8 0.00 0.08 0.00 0.12 -0.04 0.12 0.03 0.00 0.04 13 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 -0.02 -0.05 14 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 0.12 -0.03 -0.07 15 6 -0.09 0.12 0.03 0.05 0.11 0.00 -0.13 -0.07 0.02 16 1 -0.18 0.23 0.05 -0.12 0.32 0.04 0.03 -0.26 0.04 17 1 0.03 0.17 -0.01 0.29 0.20 -0.01 -0.37 -0.13 -0.05 18 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 0.11 -0.33 -0.13 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 -- 445.7069 470.3732 529.7504 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3069 20.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 3 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 4 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 5 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 6 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 7 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 8 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 11 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 12 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 13 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 14 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 15 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 16 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 17 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 18 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 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 -- 560.0041 609.5824 615.3926 Red. masses -- 2.6953 2.2199 1.6002 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6986 7.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.04 2 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 3 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 4 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 5 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 6 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 7 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 8 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 9 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 10 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 11 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 12 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 13 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 14 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 15 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 16 1 -0.18 0.19 0.17 0.05 -0.07 0.40 0.15 -0.08 0.60 17 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 18 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 19 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4944 699.5859 752.8088 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8991 4.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 5 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 6 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 7 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 8 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 9 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 11 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 12 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 13 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 14 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 15 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 16 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 17 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 18 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 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 -- 819.6466 841.1117 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 4 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 5 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 6 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 7 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 8 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 9 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 11 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 14 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 15 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 16 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 17 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 18 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 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 -- 930.1073 947.8029 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6673 4.3798 1.9364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.04 0.02 -0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 0.11 -0.06 -0.02 0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 -0.02 0.01 4 6 0.04 -0.03 0.02 -0.05 0.01 -0.04 0.12 0.03 0.05 5 1 0.16 -0.06 0.06 -0.14 0.09 -0.12 0.64 0.18 0.26 6 1 -0.10 -0.16 -0.21 0.30 0.04 0.06 -0.49 -0.03 -0.16 7 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 8 6 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 9 1 0.13 0.16 0.07 0.08 0.06 0.02 -0.02 -0.02 -0.01 10 1 -0.13 0.03 0.03 0.25 -0.02 0.04 0.26 0.00 0.12 11 8 0.02 -0.02 0.00 0.02 -0.01 0.03 -0.03 0.01 -0.03 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.04 -0.01 -0.02 -0.12 0.05 0.05 -0.04 0.03 0.02 15 6 -0.04 -0.13 -0.01 -0.03 -0.06 0.00 -0.01 0.01 0.01 16 1 -0.42 0.40 0.18 -0.20 0.18 0.08 0.00 -0.01 -0.01 17 1 0.55 0.12 -0.12 0.24 0.06 -0.06 -0.04 0.00 -0.01 18 1 0.03 0.19 0.00 -0.10 -0.57 -0.03 -0.03 -0.22 -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 -- 1027.2297 1030.3092 1041.7788 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1895 0.8503 0.8677 IR Inten -- 105.1039 35.1278 108.4671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 5 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 6 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 7 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 8 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 10 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 11 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 12 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 15 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 16 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 17 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 18 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 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 -- 1069.4483 1076.7647 1086.2639 Red. masses -- 1.7458 4.2544 1.6085 Frc consts -- 1.1764 2.9062 1.1183 IR Inten -- 36.4394 180.4082 53.6780 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 0.03 0.04 -0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 3 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 5 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 6 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 7 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 8 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 9 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 10 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 11 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 12 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 13 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 14 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 15 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 16 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 17 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 18 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 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 -- 1115.4252 1146.6067 1192.4122 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1226 1.9936 3.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 6 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 7 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 8 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 10 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 11 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 17 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 18 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 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 -- 1198.2815 1230.0020 1262.9248 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8646 1.7115 IR Inten -- 21.0854 8.1104 42.6324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 6 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 7 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 8 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 11 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 12 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 15 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 16 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 17 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 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 -- 1311.2802 1313.6131 1330.6806 Red. masses -- 2.1599 2.4600 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9202 7.3924 18.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 0.01 0.01 -0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 -0.05 -0.02 0.04 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 0.02 0.01 -0.01 4 6 -0.07 0.03 0.16 -0.04 0.01 0.09 -0.01 0.00 0.01 5 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 6 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 0.01 -0.02 -0.02 7 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 0.07 0.01 -0.02 8 6 -0.03 -0.07 0.00 0.08 0.17 0.01 -0.03 0.01 0.01 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 -0.07 -0.03 0.03 10 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 0.07 0.05 -0.06 11 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.05 0.00 15 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 0.01 0.01 16 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 0.24 -0.33 -0.12 17 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 0.39 0.16 -0.08 18 1 0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 -0.57 -0.08 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 -- 1350.1957 1734.3108 1790.8074 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4846 12.5758 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 -0.04 0.01 -0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 7 6 -0.07 0.09 0.04 0.00 0.02 0.00 0.37 0.53 -0.08 8 6 0.01 -0.11 -0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 9 1 0.15 0.06 -0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 10 1 0.16 0.06 -0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 11 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.04 -0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 15 6 0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 16 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 17 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 18 1 0.02 -0.37 -0.06 0.00 0.01 0.00 -0.26 0.01 0.10 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 -- 1804.9757 2706.3464 2719.9507 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 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 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 15 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 17 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 18 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 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 -- 2723.7959 2728.9465 2756.4579 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1022 70.6775 107.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 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 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.09 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.03 -0.09 -0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 15 6 0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.56 -0.43 0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 17 1 0.22 -0.61 -0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 18 1 0.13 0.01 -0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 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 -- 2773.3577 2781.2633 2789.7599 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5658 176.4933 145.1151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.16 -0.09 -0.34 -0.01 0.01 0.02 -0.02 0.01 0.05 6 1 0.08 0.76 -0.49 -0.01 -0.06 0.04 -0.01 -0.06 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.05 0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 10 1 0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.05 0.01 15 6 -0.01 0.00 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 16 1 0.06 0.05 -0.01 0.45 0.39 -0.05 0.25 0.21 -0.03 17 1 0.02 -0.07 -0.02 0.17 -0.59 -0.15 0.09 -0.31 -0.08 18 1 0.03 0.00 -0.01 -0.29 0.00 0.12 0.56 0.00 -0.22 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810661841.480322089.15270 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 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) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 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= 0.099698 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= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 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 4.408 Vibration 2 0.608 1.937 3.187 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 0.737 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 0.138767D-45 -45.857715 -105.591291 Total V=0 0.100062D+17 16.000268 36.841979 Vib (Bot) 0.221758D-59 -59.654121 -137.358689 Vib (Bot) 1 0.335611D+01 0.525836 1.210782 Vib (Bot) 2 0.178299D+01 0.251150 0.578294 Vib (Bot) 3 0.116306D+01 0.065600 0.151050 Vib (Bot) 4 0.912079D+00 -0.039968 -0.092029 Vib (Bot) 5 0.663327D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682987 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025871 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159905D+03 2.203862 5.074581 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235177D+01 0.371396 0.855170 Vib (V=0) 3 0.176598D+01 0.246985 0.568704 Vib (V=0) 4 0.154014D+01 0.187560 0.431872 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005643 0.000017485 -0.000012523 2 6 0.000003510 -0.000006440 0.000027857 3 6 0.000018648 0.000011334 0.000011611 4 6 -0.000010095 -0.000009655 -0.000004496 5 1 -0.000003184 -0.000002445 0.000002333 6 1 0.000000696 0.000002388 -0.000000751 7 6 0.000000453 -0.000004626 -0.000005897 8 6 -0.000001510 -0.000003694 -0.000004677 9 1 0.000001444 -0.000000628 -0.000002643 10 1 -0.000000447 -0.000000562 -0.000002487 11 8 -0.000016781 0.000001996 -0.000000990 12 8 0.000022362 0.000004359 -0.000007087 13 16 -0.000019015 -0.000014603 -0.000003529 14 6 0.000006147 0.000001801 0.000004926 15 6 -0.000006090 0.000001845 -0.000003640 16 1 -0.000000257 -0.000000728 0.000001806 17 1 0.000000782 -0.000000878 0.000003257 18 1 -0.000000914 0.000001167 -0.000002347 19 1 -0.000001391 0.000001883 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027857 RMS 0.000008251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023854 RMS 0.000003775 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 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48654 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R8 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R9 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R10 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R15 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R16 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94057 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A11 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A12 1.90245 0.00000 0.00000 -0.00011 -0.00011 1.90235 A13 1.99797 0.00000 0.00000 -0.00002 -0.00002 1.99794 A14 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A15 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A16 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A17 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A18 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A19 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A20 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A21 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A22 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A23 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A24 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A25 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A26 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A27 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A28 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A29 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A30 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 D1 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D2 3.13907 0.00000 0.00000 -0.00007 -0.00007 3.13901 D3 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D4 2.29475 0.00000 0.00000 0.00016 0.00016 2.29490 D5 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D6 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D7 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D8 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D9 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D12 -2.36461 0.00000 0.00000 -0.00007 -0.00007 -2.36468 D13 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D14 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D15 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D16 1.97713 0.00000 0.00000 0.00000 0.00000 1.97713 D17 -1.00789 0.00000 0.00000 0.00010 0.00010 -1.00780 D18 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D19 1.02079 0.00000 0.00000 0.00012 0.00012 1.02091 D20 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D21 -3.13907 0.00000 0.00000 0.00008 0.00008 -3.13900 D22 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D23 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D24 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D25 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D26 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D27 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D28 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D29 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D30 2.18688 0.00000 0.00000 0.00001 0.00001 2.18690 D31 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D32 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D33 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D34 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D35 0.92471 0.00000 0.00000 0.00021 0.00021 0.92492 D36 -1.10930 0.00000 0.00000 0.00015 0.00015 -1.10916 D37 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D38 0.10879 0.00000 0.00000 0.00000 0.00000 0.10879 D39 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D40 -3.02034 0.00000 0.00000 -0.00001 -0.00001 -3.02035 D41 0.12905 0.00000 0.00000 0.00006 0.00006 0.12912 D42 -3.12997 0.00000 0.00000 0.00008 0.00008 -3.12989 D43 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D44 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D45 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D46 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D47 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D48 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D49 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D50 0.06846 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-6.958419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,9) 1.108 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4854 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,15) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.697 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1359 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5909 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2337 -DE/DX = 0.0 ! ! A4 A(1,2,7) 111.1862 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.3624 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.3265 -DE/DX = 0.0 ! ! A7 A(7,2,10) 113.6192 -DE/DX = 0.0 ! ! A8 A(7,2,13) 103.0451 -DE/DX = 0.0 ! ! A9 A(10,2,13) 110.3841 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3786 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.9652 -DE/DX = 0.0 ! ! A12 A(4,3,11) 109.0026 -DE/DX = 0.0 ! ! A13 A(8,3,9) 114.475 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.1416 -DE/DX = 0.0 ! ! A15 A(9,3,11) 103.2985 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1182 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.6318 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.5186 -DE/DX = 0.0 ! ! A21 A(8,7,14) 124.8457 -DE/DX = 0.0 ! ! A22 A(3,8,7) 111.9343 -DE/DX = 0.0 ! ! A23 A(3,8,15) 122.4163 -DE/DX = 0.0 ! ! A24 A(7,8,15) 125.6478 -DE/DX = 0.0 ! ! A25 A(3,11,13) 117.0874 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.6844 -DE/DX = 0.0 ! ! A27 A(2,13,12) 106.6462 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.5746 -DE/DX = 0.0 ! ! A29 A(7,14,18) 123.4292 -DE/DX = 0.0 ! ! A30 A(7,14,19) 123.6929 -DE/DX = 0.0 ! ! A31 A(18,14,19) 112.8765 -DE/DX = 0.0 ! ! A32 A(8,15,16) 123.5851 -DE/DX = 0.0 ! ! A33 A(8,15,17) 123.4164 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9984 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -50.6872 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.8557 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 59.729 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 131.4793 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 2.0222 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7653 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 45.2132 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -135.482 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) 174.5344 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) -6.1609 -DE/DX = 0.0 ! ! D15 D(13,2,7,8) -66.0233 -DE/DX = 0.0 ! ! D16 D(13,2,7,14) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -57.7481 -DE/DX = 0.0 ! ! D18 D(1,2,13,12) 57.1789 -DE/DX = 0.0 ! ! D19 D(7,2,13,11) 58.4869 -DE/DX = 0.0 ! ! D20 D(7,2,13,12) 173.4139 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -179.8557 -DE/DX = 0.0 ! ! D22 D(10,2,13,12) -64.9287 -DE/DX = 0.0 ! ! D23 D(8,3,4,1) 52.3276 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -129.3176 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -178.1605 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 0.1943 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) -62.7761 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) 115.5787 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -54.2705 -DE/DX = 0.0 ! ! D30 D(4,3,8,15) 125.2993 -DE/DX = 0.0 ! ! D31 D(9,3,8,7) 175.9452 -DE/DX = 0.0 ! ! D32 D(9,3,8,15) -4.485 -DE/DX = 0.0 ! ! D33 D(11,3,8,7) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,3,8,15) -117.7418 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 52.9817 -DE/DX = 0.0 ! ! D36 D(8,3,11,13) -63.5584 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 175.6717 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) 6.233 -DE/DX = 0.0 ! ! D39 D(2,7,8,15) -173.32 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) -173.0527 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 7.3943 -DE/DX = 0.0 ! ! D42 D(2,7,14,18) -179.3343 -DE/DX = 0.0 ! ! D43 D(2,7,14,19) 1.1194 -DE/DX = 0.0 ! ! D44 D(8,7,14,18) -0.1162 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) -179.6625 -DE/DX = 0.0 ! ! D46 D(3,8,15,16) -179.4459 -DE/DX = 0.0 ! ! D47 D(3,8,15,17) 0.6043 -DE/DX = 0.0 ! ! D48 D(7,8,15,16) 0.0629 -DE/DX = 0.0 ! ! D49 D(7,8,15,17) -179.8869 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) 3.9227 -DE/DX = 0.0 ! ! 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44,-0.00000233,-0.00000070,-0.00000239,0.00000075,-0.00000045,0.000004 63,0.00000590,0.00000151,0.00000369,0.00000468,-0.00000144,0.00000063, 0.00000264,0.00000045,0.00000056,0.00000249,0.00001678,-0.00000200,0.0 0000099,-0.00002236,-0.00000436,0.00000709,0.00001902,0.00001460,0.000 00353,-0.00000615,-0.00000180,-0.00000493,0.00000609,-0.00000184,0.000 00364,0.00000026,0.00000073,-0.00000181,-0.00000078,0.00000088,-0.0000 0326,0.00000091,-0.00000117,0.00000235,0.00000139,-0.00000188,0.000000 72|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:30:36 2018.