Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6520. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12384 0.32508 0. C 0.05114 1.52595 -0.87088 C 1.45759 1.60728 -1.40525 C 1.94502 0.30654 -1.93125 C 0.85322 -0.76535 -1.91121 C 0.28281 -0.84557 -0.51791 H 1.78937 3.67723 -1.01066 H -0.59101 0.45118 0.96979 H -0.29909 2.46242 -0.40107 C 2.16125 2.74282 -1.40388 C 3.17755 0.0618 -2.37622 H 1.15698 -1.73736 -2.348 H 0.20544 -1.8092 -0.03652 H 3.49348 -0.90013 -2.75628 H 3.96492 0.80315 -2.39584 H 3.16745 2.8205 -1.79061 O -2.32913 0.9074 -1.95913 S -0.96435 1.14614 -2.40777 O -0.17817 -0.30247 -2.8139 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(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,18) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,19) 1.4467 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0798 estimate D2E/DX2 ! ! R16 R(10,16) 1.0808 estimate D2E/DX2 ! ! R17 R(11,14) 1.0815 estimate D2E/DX2 ! ! R18 R(11,15) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(18,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1313 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5976 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.071 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.3555 estimate D2E/DX2 ! ! A6 A(1,2,18) 104.526 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6409 estimate D2E/DX2 ! ! A8 A(3,2,18) 103.0076 estimate D2E/DX2 ! ! A9 A(9,2,18) 110.3357 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6217 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4931 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8826 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0036 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6198 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3766 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6221 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4389 estimate D2E/DX2 ! ! A18 A(4,5,19) 106.0447 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9179 estimate D2E/DX2 ! ! A20 A(6,5,19) 108.9009 estimate D2E/DX2 ! ! A21 A(12,5,19) 103.3061 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1199 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1114 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6782 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.4444 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.8759 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4154 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.5918 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.9928 estimate D2E/DX2 ! ! A31 A(2,18,17) 106.6999 estimate D2E/DX2 ! ! A32 A(2,18,19) 96.7638 estimate D2E/DX2 ! ! A33 A(17,18,19) 111.5819 estimate D2E/DX2 ! ! A34 A(5,19,18) 116.9975 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.6964 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9232 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 59.7299 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 131.355 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.9746 estimate D2E/DX2 ! ! D6 D(8,1,2,18) -118.2188 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1954 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.2849 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 177.5994 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4901 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 46.0847 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -134.4693 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 175.3135 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -5.2405 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -65.3151 estimate D2E/DX2 ! ! D16 D(18,2,3,10) 114.1308 estimate D2E/DX2 ! ! D17 D(1,2,18,17) 57.8601 estimate D2E/DX2 ! ! D18 D(1,2,18,19) -57.1199 estimate D2E/DX2 ! ! D19 D(3,2,18,17) 174.0299 estimate D2E/DX2 ! ! D20 D(3,2,18,19) 59.0499 estimate D2E/DX2 ! ! D21 D(9,2,18,17) -64.3331 estimate D2E/DX2 ! ! D22 D(9,2,18,19) -179.3131 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 4.9792 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -175.0009 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -174.4511 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 5.5688 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 1.0008 estimate D2E/DX2 ! ! D28 D(2,3,10,16) -179.469 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.6227 estimate D2E/DX2 ! ! D30 D(4,3,10,16) -0.0925 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.3503 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 176.7474 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 63.5598 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 126.6305 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -3.2718 estimate D2E/DX2 ! ! D36 D(11,4,5,19) -116.4594 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.732 estimate D2E/DX2 ! ! D38 D(3,4,11,15) 0.2138 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.2899 estimate D2E/DX2 ! ! D40 D(5,4,11,15) -179.7643 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 52.2721 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -129.5027 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -178.09 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 0.1352 estimate D2E/DX2 ! ! D45 D(19,5,6,1) -62.7933 estimate D2E/DX2 ! ! D46 D(19,5,6,13) 115.4318 estimate D2E/DX2 ! ! D47 D(4,5,19,18) -62.9313 estimate D2E/DX2 ! ! D48 D(6,5,19,18) 53.7914 estimate D2E/DX2 ! ! D49 D(12,5,19,18) 176.3793 estimate D2E/DX2 ! ! D50 D(2,18,19,5) 2.9524 estimate D2E/DX2 ! ! D51 D(17,18,19,5) -108.0314 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 -0.123839 0.325077 0.000000 2 6 0 0.051144 1.525948 -0.870879 3 6 0 1.457586 1.607284 -1.405251 4 6 0 1.945023 0.306540 -1.931250 5 6 0 0.853221 -0.765353 -1.911212 6 6 0 0.282812 -0.845572 -0.517905 7 1 0 1.789374 3.677233 -1.010657 8 1 0 -0.591007 0.451177 0.969794 9 1 0 -0.299091 2.462422 -0.401073 10 6 0 2.161248 2.742823 -1.403879 11 6 0 3.177553 0.061804 -2.376217 12 1 0 1.156983 -1.737356 -2.347996 13 1 0 0.205440 -1.809204 -0.036524 14 1 0 3.493479 -0.900127 -2.756276 15 1 0 3.964917 0.803154 -2.395838 16 1 0 3.167447 2.820501 -1.790611 17 8 0 -2.329125 0.907397 -1.959134 18 16 0 -0.964348 1.146140 -2.407765 19 8 0 -0.178171 -0.302467 -2.813901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493700 0.000000 3 C 2.473801 1.506734 0.000000 4 C 2.830240 2.489602 1.485330 0.000000 5 C 2.407575 2.641151 2.500132 1.530159 0.000000 6 C 1.343134 2.408810 2.860766 2.467357 1.507682 7 H 3.989832 2.769297 2.133185 3.497612 4.628602 8 H 1.083812 2.226110 3.342777 3.855960 3.444697 9 H 2.181700 1.104702 2.196713 3.467754 3.745247 10 C 3.610816 2.493474 1.335886 2.502069 3.778309 11 C 4.076139 3.766191 2.507901 1.333050 2.510565 12 H 3.377458 3.748854 3.487943 2.229842 1.108080 13 H 2.159841 3.441394 3.887631 3.330542 2.241361 14 H 4.709901 4.614134 3.501034 2.129420 2.775475 15 H 4.763037 4.262106 2.813289 2.131300 3.518200 16 H 4.501777 3.497588 2.131671 2.798946 4.269489 17 O 3.006757 2.689347 3.890477 4.316265 3.595513 18 S 2.679166 1.880823 2.661476 3.065360 2.684013 19 O 2.883540 2.677876 2.882212 2.378637 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.792525 0.000000 8 H 2.158325 4.471671 0.000000 9 H 3.360816 2.491795 2.451448 0.000000 10 C 4.146089 1.079831 4.296612 2.671612 0.000000 11 C 3.557553 4.106473 5.054646 4.663820 3.027570 12 H 2.215556 5.613036 4.341990 4.852710 4.687420 13 H 1.079954 5.792993 2.599293 4.316739 5.139630 14 H 3.914290 5.186847 5.691454 5.589034 4.107907 15 H 4.450037 3.861612 5.675193 4.991395 2.828342 16 H 4.835389 1.800390 5.230632 3.751789 1.080755 17 O 3.460095 5.053082 3.436249 2.994444 4.882678 18 S 3.015609 3.992659 3.468467 2.490377 3.650553 19 O 2.403969 4.791757 3.880046 3.671644 4.090823 11 12 13 14 15 11 C 0.000000 12 H 2.705638 0.000000 13 H 4.219987 2.500700 0.000000 14 H 1.081464 2.515325 4.362874 0.000000 15 H 1.081632 3.786948 5.150189 1.803701 0.000000 16 H 2.820185 5.012654 5.769270 3.857704 2.252098 17 O 5.586814 4.393049 4.183344 6.148601 6.310035 18 S 4.281603 3.580247 3.965507 4.917407 4.941198 19 O 3.403696 2.014599 3.182960 3.720421 4.308405 16 17 18 19 16 H 0.000000 17 O 5.822428 0.000000 18 S 4.500677 1.456326 0.000000 19 O 4.689692 2.611705 1.697493 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 -0.543968 -0.103394 1.721366 2 6 0 -0.335013 0.968526 0.702314 3 6 0 1.072812 0.939276 0.166196 4 6 0 1.522127 -0.432271 -0.184770 5 6 0 0.399855 -1.460667 -0.028899 6 6 0 -0.171644 -1.342633 1.361268 7 1 0 1.464489 3.032573 0.289383 8 1 0 -1.006614 0.161091 2.665110 9 1 0 -0.657738 1.967802 1.045333 10 6 0 1.808958 2.044679 0.022096 11 6 0 2.746764 -0.768071 -0.590387 12 1 0 0.675124 -2.489527 -0.334699 13 1 0 -0.276457 -2.232873 1.963587 14 1 0 3.034523 -1.779924 -0.841216 15 1 0 3.555184 -0.058481 -0.703807 16 1 0 2.816705 2.042492 -0.368381 17 8 0 -2.732915 0.282327 -0.303558 18 16 0 -1.362134 0.421427 -0.775252 19 8 0 -0.618386 -1.089659 -0.987240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585689 0.9800162 0.8654363 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 351.1731321418 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) = -0.340753841741E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01186 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319976 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840689 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834983 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659106 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812812 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572912 Mulliken charges: 1 1 C -0.062045 2 C -0.422857 3 C 0.090046 4 C -0.048521 5 C 0.161928 6 C -0.269168 7 H 0.161875 8 H 0.154329 9 H 0.181554 10 C -0.384123 11 C -0.319976 12 H 0.149207 13 H 0.169238 14 H 0.159016 15 H 0.159311 16 H 0.165017 17 O -0.659106 18 S 1.187188 19 O -0.572912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092284 2 C -0.241303 3 C 0.090046 4 C -0.048521 5 C 0.311135 6 C -0.099931 10 C -0.057231 11 C -0.001649 17 O -0.659106 18 S 1.187188 19 O -0.572912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6801 Y= 1.0854 Z= 0.5268 Tot= 3.8728 N-N= 3.511731321418D+02 E-N=-6.303165127080D+02 KE=-3.450136169808D+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 0.000004077 0.000004853 -0.000028575 2 6 -0.000000461 0.000018373 -0.000030857 3 6 0.000028849 0.000005754 -0.000029286 4 6 0.000121047 -0.000035586 -0.000029583 5 6 -0.000001198 0.000036136 -0.000051144 6 6 -0.000027002 0.000023671 -0.000041596 7 1 0.000003612 -0.000001642 -0.000006497 8 1 0.000000603 0.000000662 -0.000002711 9 1 0.000002536 -0.000000136 -0.000003682 10 6 0.000016254 -0.000009651 -0.000040789 11 6 -0.000065727 -0.000020874 0.000145439 12 1 -0.000003358 0.000005936 -0.000004620 13 1 -0.000004167 0.000004971 -0.000006391 14 1 -0.000007360 0.000004313 0.000017570 15 1 -0.000021514 -0.000018182 0.000017956 16 1 -0.000006539 -0.000003345 0.000000014 17 8 0.000184240 -0.000087056 0.000053524 18 16 -0.000240080 -0.000028941 0.000089778 19 8 0.000016190 0.000100742 -0.000048551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240080 RMS 0.000056354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151572 RMS 0.000050335 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93170 RFO step: Lambda=-1.09860161D-05 EMin= 8.47224575D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00598394 RMS(Int)= 0.00001396 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 -0.00005 0.00000 -0.00004 -0.00004 2.82265 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 0.00036 0.00036 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00046 -0.00046 3.55379 R7 2.80687 0.00000 0.00000 -0.00020 -0.00021 2.80666 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R16 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 R20 3.20780 -0.00004 0.00000 -0.00014 -0.00014 3.20766 A1 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 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 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93884 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82432 -0.00010 0.00000 -0.00166 -0.00166 1.82266 A7 1.98341 0.00002 0.00000 0.00005 0.00006 1.98346 A8 1.79782 0.00010 0.00000 0.00125 0.00124 1.79906 A9 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92561 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17941 A13 1.95483 0.00002 0.00000 -0.00035 -0.00037 1.95447 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13587 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89581 -0.00005 0.00000 -0.00108 -0.00108 1.89473 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A18 1.85083 0.00012 0.00000 0.00087 0.00087 1.85170 A19 2.00570 0.00001 0.00000 0.00019 0.00019 2.00588 A20 1.90068 -0.00007 0.00000 0.00016 0.00016 1.90084 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00003 0.00003 2.07891 A25 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A26 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A29 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A32 1.68885 0.00004 0.00000 -0.00032 -0.00033 1.68852 A33 1.94747 -0.00002 0.00000 -0.00113 -0.00113 1.94635 A34 2.04199 -0.00004 0.00000 0.00016 0.00015 2.04214 D1 -0.88482 -0.00003 0.00000 -0.00166 -0.00166 -0.88648 D2 3.14025 -0.00003 0.00000 -0.00210 -0.00210 3.13815 D3 1.04248 0.00003 0.00000 -0.00095 -0.00096 1.04153 D4 2.29258 -0.00002 0.00000 0.00074 0.00074 2.29332 D5 0.03446 -0.00002 0.00000 0.00030 0.00030 0.03476 D6 -2.06331 0.00004 0.00000 0.00145 0.00144 -2.06186 D7 -0.00341 0.00002 0.00000 0.00416 0.00416 0.00075 D8 -3.11166 0.00000 0.00000 0.00166 0.00166 -3.10999 D9 3.09969 0.00001 0.00000 0.00158 0.00158 3.10127 D10 -0.00855 -0.00001 0.00000 -0.00092 -0.00092 -0.00947 D11 0.80433 -0.00003 0.00000 -0.00506 -0.00506 0.79928 D12 -2.34693 -0.00002 0.00000 -0.00259 -0.00260 -2.34953 D13 3.05980 -0.00004 0.00000 -0.00457 -0.00457 3.05523 D14 -0.09146 -0.00002 0.00000 -0.00211 -0.00211 -0.09358 D15 -1.13996 0.00004 0.00000 -0.00390 -0.00389 -1.14386 D16 1.99196 0.00005 0.00000 -0.00144 -0.00143 1.99052 D17 1.00985 -0.00010 0.00000 -0.00680 -0.00680 1.00305 D18 -0.99693 -0.00007 0.00000 -0.00526 -0.00526 -1.00219 D19 3.03739 -0.00013 0.00000 -0.00662 -0.00662 3.03077 D20 1.03061 -0.00009 0.00000 -0.00508 -0.00508 1.02553 D21 -1.12282 -0.00005 0.00000 -0.00590 -0.00590 -1.12872 D22 -3.12960 -0.00002 0.00000 -0.00435 -0.00435 -3.13396 D23 0.08690 0.00007 0.00000 0.00793 0.00793 0.09483 D24 -3.05434 0.00008 0.00000 0.01021 0.01021 -3.04413 D25 -3.04475 0.00005 0.00000 0.00540 0.00540 -3.03935 D26 0.09719 0.00006 0.00000 0.00768 0.00768 0.10487 D27 0.01747 -0.00001 0.00000 -0.00150 -0.00150 0.01596 D28 -3.13233 -0.00001 0.00000 -0.00134 -0.00134 -3.13366 D29 -3.13501 0.00001 0.00000 0.00127 0.00127 -3.13374 D30 -0.00161 0.00001 0.00000 0.00143 0.00143 -0.00018 D31 -0.93114 -0.00006 0.00000 -0.00554 -0.00554 -0.93668 D32 3.08482 -0.00002 0.00000 -0.00476 -0.00477 3.08006 D33 1.10933 -0.00010 0.00000 -0.00543 -0.00543 1.10389 D34 2.21012 -0.00007 0.00000 -0.00774 -0.00774 2.20238 D35 -0.05710 -0.00003 0.00000 -0.00696 -0.00696 -0.06406 D36 -2.03260 -0.00010 0.00000 -0.00762 -0.00763 -2.04023 D37 -3.13691 -0.00001 0.00000 -0.00162 -0.00162 -3.13854 D38 0.00373 0.00001 0.00000 -0.00081 -0.00081 0.00292 D39 0.00506 -0.00001 0.00000 0.00088 0.00088 0.00594 D40 -3.13748 0.00002 0.00000 0.00169 0.00169 -3.13578 D41 0.91232 0.00002 0.00000 -0.00119 -0.00119 0.91113 D42 -2.26025 0.00004 0.00000 0.00113 0.00112 -2.25912 D43 -3.10826 -0.00003 0.00000 -0.00214 -0.00214 -3.11040 D44 0.00236 -0.00001 0.00000 0.00017 0.00017 0.00253 D45 -1.09595 -0.00006 0.00000 -0.00174 -0.00173 -1.09768 D46 2.01467 -0.00004 0.00000 0.00058 0.00059 2.01525 D47 -1.09836 0.00000 0.00000 -0.00531 -0.00531 -1.10367 D48 0.93884 -0.00003 0.00000 -0.00603 -0.00603 0.93280 D49 3.07840 -0.00005 0.00000 -0.00565 -0.00565 3.07275 D50 0.05153 0.00006 0.00000 0.00786 0.00786 0.05939 D51 -1.88550 0.00015 0.00000 0.00916 0.00916 -1.87634 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023253 0.001800 NO RMS Displacement 0.005982 0.001200 NO Predicted change in Energy=-5.499248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121515 0.324421 -0.000874 2 6 0 0.051864 1.526632 -0.870189 3 6 0 1.457063 1.608531 -1.408261 4 6 0 1.945186 0.307064 -1.931521 5 6 0 0.851752 -0.762890 -1.915822 6 6 0 0.281459 -0.845829 -0.522643 7 1 0 1.788492 3.679253 -1.017346 8 1 0 -0.586795 0.449028 0.970016 9 1 0 -0.297081 2.462504 -0.398238 10 6 0 2.160217 2.744379 -1.409586 11 6 0 3.179866 0.059585 -2.368558 12 1 0 1.154483 -1.734066 -2.355136 13 1 0 0.203276 -1.810484 -0.043470 14 1 0 3.496339 -0.903374 -2.745495 15 1 0 3.968825 0.799284 -2.383533 16 1 0 3.165807 2.821887 -1.797907 17 8 0 -2.330163 0.900015 -1.947466 18 16 0 -0.969413 1.147708 -2.403161 19 8 0 -0.179016 -0.296220 -2.817383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493680 0.000000 3 C 2.474185 1.506922 0.000000 4 C 2.828242 2.489666 1.485221 0.000000 5 C 2.407596 2.641037 2.499531 1.529917 0.000000 6 C 1.343173 2.408749 2.861861 2.466189 1.507668 7 H 3.992022 2.769713 2.133201 3.497417 4.627890 8 H 1.083808 2.226088 3.343352 3.853569 3.444738 9 H 2.181770 1.104698 2.196916 3.467656 3.745136 10 C 3.612059 2.493795 1.335881 2.501831 3.777472 11 C 4.071263 3.765864 2.507878 1.332922 2.510288 12 H 3.377586 3.748731 3.487275 2.229546 1.108073 13 H 2.159889 3.441327 3.888998 3.329114 2.241357 14 H 4.704178 4.613687 3.500930 2.129270 2.775236 15 H 4.757462 4.261670 2.813358 2.131129 3.517852 16 H 4.502572 3.497855 2.131633 2.798589 4.268416 17 O 2.999776 2.688350 3.890478 4.316301 3.590381 18 S 2.677258 1.880582 2.662700 3.069855 2.684124 19 O 2.884653 2.677248 2.879316 2.379273 1.446746 6 7 8 9 10 6 C 0.000000 7 H 4.795022 0.000000 8 H 2.158367 4.475036 0.000000 9 H 3.360841 2.492667 2.451558 0.000000 10 C 4.148011 1.079824 4.298513 2.672189 0.000000 11 C 3.553581 4.106543 5.048314 4.663190 3.027777 12 H 2.215664 5.612100 4.342186 4.852596 4.686368 13 H 1.079944 5.796426 2.599376 4.316786 5.142244 14 H 3.908943 5.186879 5.683836 5.588272 4.108038 15 H 4.445894 3.861935 5.667684 4.990556 2.828963 16 H 4.837138 1.800374 5.232005 3.752309 1.080746 17 O 3.449444 5.054958 3.428472 2.995813 4.884108 18 S 3.012510 3.991897 3.465959 2.490066 3.651182 19 O 2.404150 4.787025 3.881503 3.671070 4.086459 11 12 13 14 15 11 C 0.000000 12 H 2.705465 0.000000 13 H 4.214651 2.500887 0.000000 14 H 1.081446 2.515297 4.355233 0.000000 15 H 1.081590 3.786713 5.144526 1.803692 0.000000 16 H 2.820666 5.011251 5.771785 3.858075 2.253601 17 O 5.589638 4.387178 4.170170 6.151194 6.314867 18 S 4.289723 3.580204 3.961595 4.926162 4.950553 19 O 3.407364 2.014769 3.183353 3.725861 4.311954 16 17 18 19 16 H 0.000000 17 O 5.824229 0.000000 18 S 4.502138 1.456245 0.000000 19 O 4.685058 2.610587 1.697420 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 -0.542864 -0.106167 1.719068 2 6 0 -0.334026 0.968205 0.702608 3 6 0 1.073228 0.939299 0.164450 4 6 0 1.523391 -0.432398 -0.184380 5 6 0 0.399171 -1.459321 -0.035373 6 6 0 -0.173981 -1.345147 1.354419 7 1 0 1.464795 3.032714 0.286249 8 1 0 -1.004780 0.156162 2.663767 9 1 0 -0.655723 1.966875 1.048336 10 6 0 1.809252 2.044669 0.019532 11 6 0 2.750531 -0.769813 -0.580563 12 1 0 0.673625 -2.487434 -0.344377 13 1 0 -0.280536 -2.237183 1.953749 14 1 0 3.038932 -1.782124 -0.828715 15 1 0 3.560762 -0.061350 -0.687524 16 1 0 2.816866 2.042294 -0.371263 17 8 0 -2.732810 0.276817 -0.294911 18 16 0 -1.365185 0.424168 -0.772968 19 8 0 -0.617090 -1.083392 -0.994001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619639 0.9798690 0.8647378 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 351.2046953174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000767 -0.000006 -0.000019 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) = -0.340829604772E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.000143527 -0.000108363 -0.000027930 2 6 0.000126774 0.000120597 -0.000092820 3 6 -0.000015165 0.000026636 0.000235624 4 6 -0.000008345 0.000040879 -0.000110828 5 6 -0.000150771 -0.000107317 -0.000101628 6 6 0.000157787 0.000045859 0.000130113 7 1 -0.000000211 0.000000032 -0.000013223 8 1 0.000021690 -0.000002458 0.000011663 9 1 0.000044517 0.000005643 0.000004659 10 6 -0.000041266 0.000013352 -0.000063006 11 6 0.000078438 -0.000042072 0.000111271 12 1 -0.000030862 -0.000001722 -0.000018253 13 1 -0.000024769 0.000000499 -0.000006634 14 1 -0.000001661 0.000005394 -0.000015254 15 1 -0.000002197 -0.000001977 -0.000001899 16 1 -0.000009167 0.000000253 -0.000021827 17 8 -0.000024595 -0.000015949 0.000030357 18 16 -0.000058153 -0.000092739 -0.000024781 19 8 0.000081482 0.000113452 -0.000025606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235624 RMS 0.000072262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088733 RMS 0.000029159 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= -7.58D-06 DEPred=-5.50D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D-01 9.8958D-02 Trust test= 1.38D+00 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14080 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18169 0.20773 0.21706 Eigenvalues --- 0.24998 0.25033 0.28139 0.29058 0.30022 Eigenvalues --- 0.31328 0.32311 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59142 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.63858622D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60947 -0.60947 Iteration 1 RMS(Cart)= 0.00705764 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00049 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00022 -0.00033 -0.00011 2.84756 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55368 R7 2.80666 0.00006 -0.00013 0.00032 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00005 2.52440 R9 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R10 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73404 R14 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R15 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R16 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R19 2.75190 0.00004 -0.00009 0.00010 0.00000 2.75191 R20 3.20766 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 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 1.93884 0.00000 0.00018 0.00039 0.00057 1.93941 A5 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A6 1.82266 -0.00005 -0.00101 -0.00085 -0.00187 1.82079 A7 1.98346 -0.00003 0.00003 -0.00047 -0.00043 1.98303 A8 1.79906 0.00004 0.00076 0.00040 0.00115 1.80022 A9 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92579 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17941 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A13 1.95447 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A14 2.19277 0.00000 0.00018 0.00007 0.00026 2.19303 A15 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A16 1.89473 -0.00006 -0.00066 -0.00128 -0.00194 1.89279 A17 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A18 1.85170 0.00001 0.00053 -0.00002 0.00051 1.85221 A19 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A20 1.90084 0.00002 0.00010 0.00107 0.00116 1.90201 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00920 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A26 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A29 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.86152 0.00000 -0.00046 0.00010 -0.00036 1.86116 A32 1.68852 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A33 1.94635 0.00001 -0.00069 0.00019 -0.00050 1.94585 A34 2.04214 0.00001 0.00009 0.00045 0.00051 2.04265 D1 -0.88648 -0.00001 -0.00101 0.00139 0.00038 -0.88610 D2 3.13815 0.00001 -0.00128 0.00148 0.00020 3.13835 D3 1.04153 0.00002 -0.00058 0.00159 0.00100 1.04253 D4 2.29332 -0.00003 0.00045 -0.00023 0.00022 2.29354 D5 0.03476 -0.00001 0.00018 -0.00015 0.00003 0.03480 D6 -2.06186 -0.00001 0.00088 -0.00004 0.00084 -2.06103 D7 0.00075 -0.00005 0.00253 -0.00164 0.00089 0.00164 D8 -3.10999 0.00000 0.00101 0.00029 0.00131 -3.10869 D9 3.10127 -0.00002 0.00096 0.00011 0.00107 3.10234 D10 -0.00947 0.00002 -0.00056 0.00205 0.00149 -0.00798 D11 0.79928 0.00000 -0.00308 -0.00205 -0.00513 0.79415 D12 -2.34953 -0.00004 -0.00158 -0.00587 -0.00745 -2.35698 D13 3.05523 0.00000 -0.00279 -0.00175 -0.00454 3.05069 D14 -0.09358 -0.00004 -0.00129 -0.00557 -0.00686 -0.10044 D15 -1.14386 0.00003 -0.00237 -0.00143 -0.00380 -1.14766 D16 1.99052 -0.00001 -0.00087 -0.00526 -0.00613 1.98440 D17 1.00305 -0.00001 -0.00414 -0.00191 -0.00606 0.99699 D18 -1.00219 -0.00003 -0.00320 -0.00203 -0.00523 -1.00742 D19 3.03077 -0.00001 -0.00404 -0.00165 -0.00569 3.02508 D20 1.02553 -0.00003 -0.00310 -0.00176 -0.00486 1.02067 D21 -1.12872 -0.00001 -0.00359 -0.00184 -0.00544 -1.13416 D22 -3.13396 -0.00003 -0.00265 -0.00195 -0.00461 -3.13857 D23 0.09483 0.00002 0.00483 0.00279 0.00762 0.10246 D24 -3.04413 0.00003 0.00622 0.00542 0.01164 -3.03250 D25 -3.03935 0.00006 0.00329 0.00672 0.01001 -3.02933 D26 0.10487 0.00007 0.00468 0.00935 0.01403 0.11890 D27 0.01596 0.00001 -0.00092 0.00162 0.00070 0.01667 D28 -3.13366 0.00004 -0.00082 0.00322 0.00240 -3.13126 D29 -3.13374 -0.00003 0.00077 -0.00268 -0.00191 -3.13565 D30 -0.00018 0.00000 0.00087 -0.00108 -0.00021 -0.00039 D31 -0.93668 -0.00004 -0.00338 -0.00264 -0.00601 -0.94270 D32 3.08006 -0.00002 -0.00290 -0.00213 -0.00503 3.07502 D33 1.10389 -0.00003 -0.00331 -0.00203 -0.00535 1.09854 D34 2.20238 -0.00005 -0.00472 -0.00516 -0.00988 2.19251 D35 -0.06406 -0.00003 -0.00424 -0.00465 -0.00889 -0.07296 D36 -2.04023 -0.00004 -0.00465 -0.00456 -0.00921 -2.04944 D37 -3.13854 0.00001 -0.00099 -0.00062 -0.00161 -3.14014 D38 0.00292 -0.00001 -0.00049 -0.00163 -0.00212 0.00080 D39 0.00594 0.00002 0.00054 0.00226 0.00280 0.00874 D40 -3.13578 0.00000 0.00103 0.00126 0.00229 -3.13350 D41 0.91113 0.00003 -0.00073 0.00199 0.00126 0.91239 D42 -2.25912 0.00000 0.00068 0.00019 0.00087 -2.25825 D43 -3.11040 0.00002 -0.00131 0.00156 0.00026 -3.11014 D44 0.00253 -0.00002 0.00011 -0.00024 -0.00013 0.00240 D45 -1.09768 0.00004 -0.00106 0.00214 0.00109 -1.09660 D46 2.01525 0.00000 0.00036 0.00034 0.00070 2.01595 D47 -1.10367 0.00000 -0.00324 -0.00195 -0.00518 -1.10885 D48 0.93280 -0.00005 -0.00368 -0.00292 -0.00660 0.92621 D49 3.07275 -0.00003 -0.00344 -0.00226 -0.00570 3.06705 D50 0.05939 0.00006 0.00479 0.00297 0.00777 0.06716 D51 -1.87634 0.00005 0.00558 0.00295 0.00854 -1.86780 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029146 0.001800 NO RMS Displacement 0.007056 0.001200 NO Predicted change in Energy=-3.360186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119805 0.322445 -0.001541 2 6 0 0.053195 1.526969 -0.868147 3 6 0 1.457062 1.609296 -1.409460 4 6 0 1.945578 0.307311 -1.931346 5 6 0 0.849951 -0.760482 -1.920928 6 6 0 0.281029 -0.846821 -0.527215 7 1 0 1.785793 3.682091 -1.027239 8 1 0 -0.582989 0.444898 0.970625 9 1 0 -0.293628 2.462145 -0.393308 10 6 0 2.158096 2.746402 -1.416939 11 6 0 3.182918 0.056702 -2.359028 12 1 0 1.150767 -1.730604 -2.363869 13 1 0 0.201727 -1.812799 -0.050917 14 1 0 3.499726 -0.906946 -2.733898 15 1 0 3.973775 0.794435 -2.368109 16 1 0 3.161920 2.824530 -1.809663 17 8 0 -2.331078 0.895480 -1.936588 18 16 0 -0.973668 1.150806 -2.397998 19 8 0 -0.179723 -0.288430 -2.821005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.474819 1.506864 0.000000 4 C 2.826691 2.489793 1.485321 0.000000 5 C 2.407739 2.641136 2.499206 1.529931 0.000000 6 C 1.343199 2.408946 2.862502 2.464615 1.507834 7 H 3.996321 2.769793 2.133222 3.497440 4.627196 8 H 1.083808 2.226363 3.344015 3.851495 3.444900 9 H 2.182203 1.104677 2.196550 3.467407 3.745227 10 C 3.614934 2.493751 1.335857 2.501788 3.776703 11 C 4.066490 3.765578 2.508148 1.332940 2.510470 12 H 3.377863 3.748817 3.487068 2.229775 1.108071 13 H 2.159882 3.441508 3.890017 3.327445 2.241541 14 H 4.698743 4.613409 3.501155 2.129292 2.775551 15 H 4.751927 4.261154 2.813690 2.131111 3.517956 16 H 4.505491 3.497755 2.131548 2.798337 4.267306 17 O 2.993745 2.687956 3.890682 4.316915 3.586280 18 S 2.675495 1.880529 2.663807 3.074288 2.684438 19 O 2.885505 2.676486 2.876263 2.379770 1.446789 6 7 8 9 10 6 C 0.000000 7 H 4.798477 0.000000 8 H 2.158376 4.481295 0.000000 9 H 3.361163 2.492815 2.452209 0.000000 10 C 4.150450 1.079810 4.302432 2.671997 0.000000 11 C 3.548641 4.107197 5.041760 4.662251 3.028577 12 H 2.216036 5.611337 4.342530 4.852682 4.685613 13 H 1.079936 5.801404 2.599331 4.317146 5.145843 14 H 3.902958 5.187438 5.676225 5.587367 4.108686 15 H 4.440606 3.863128 5.659807 4.989170 2.830476 16 H 4.839734 1.800368 5.236124 3.752092 1.080741 17 O 3.441663 5.053786 3.422094 2.997892 4.883506 18 S 3.010748 3.987607 3.463893 2.490149 3.649157 19 O 2.405320 4.779738 3.882892 3.670470 4.080074 11 12 13 14 15 11 C 0.000000 12 H 2.706312 0.000000 13 H 4.208314 2.501435 0.000000 14 H 1.081440 2.516534 4.346925 0.000000 15 H 1.081567 3.787507 5.137644 1.803668 0.000000 16 H 2.821899 5.010102 5.775877 3.859046 2.256603 17 O 5.593403 4.382024 4.160004 6.154894 6.320411 18 S 4.298347 3.580072 3.958951 4.935426 4.960351 19 O 3.411729 2.014706 3.184743 3.732090 4.316162 16 17 18 19 16 H 0.000000 17 O 5.823262 0.000000 18 S 4.500064 1.456246 0.000000 19 O 4.677597 2.610012 1.697258 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 -0.542196 -0.114548 1.716848 2 6 0 -0.333605 0.965532 0.706042 3 6 0 1.072923 0.939494 0.166005 4 6 0 1.525093 -0.431147 -0.184800 5 6 0 0.399543 -1.457984 -0.045399 6 6 0 -0.173894 -1.351610 1.345075 7 1 0 1.459806 3.033950 0.285231 8 1 0 -1.003311 0.142649 2.663349 9 1 0 -0.654488 1.962539 1.057218 10 6 0 1.806004 2.046476 0.018710 11 6 0 2.755512 -0.768306 -0.570960 12 1 0 0.673393 -2.484325 -0.360761 13 1 0 -0.281403 -2.247080 1.939078 14 1 0 3.045419 -1.780076 -0.819531 15 1 0 3.567031 -0.060057 -0.668963 16 1 0 2.812288 2.046242 -0.375489 17 8 0 -2.733104 0.271108 -0.286574 18 16 0 -1.368228 0.428009 -0.769429 19 8 0 -0.614816 -1.074787 -1.003226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647798 0.9797859 0.8640411 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 351.2229610728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 -0.000014 -0.000441 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) = -0.340868687765E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022698 -0.000046941 -0.000018402 2 6 0.000081206 0.000007930 0.000041193 3 6 -0.000073791 -0.000021670 0.000051263 4 6 0.000049009 0.000020125 0.000009055 5 6 -0.000107364 -0.000068573 -0.000073134 6 6 0.000026866 0.000051724 0.000019327 7 1 0.000019320 -0.000009843 0.000032878 8 1 0.000007681 0.000004057 -0.000006679 9 1 0.000027590 -0.000014917 0.000030038 10 6 -0.000053324 0.000049180 -0.000133631 11 6 -0.000011753 0.000009101 0.000039698 12 1 -0.000032973 0.000015615 -0.000003835 13 1 0.000011326 0.000002959 0.000000505 14 1 -0.000007211 0.000010006 -0.000015404 15 1 0.000002513 0.000001949 0.000008856 16 1 0.000013883 -0.000007855 0.000019677 17 8 -0.000098147 0.000042804 0.000011645 18 16 0.000073869 -0.000109855 -0.000099075 19 8 0.000093998 0.000064204 0.000086026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133631 RMS 0.000049305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101138 RMS 0.000025485 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= -3.91D-06 DEPred=-3.36D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 5.0454D-01 1.1640D-01 Trust test= 1.16D+00 RLast= 3.88D-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 --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21830 Eigenvalues --- 0.25002 0.25068 0.28114 0.29081 0.30085 Eigenvalues --- 0.31336 0.32311 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51666 0.58148 0.59144 Eigenvalues --- 0.93678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97899528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19719 -0.20214 0.00495 Iteration 1 RMS(Cart)= 0.00277378 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 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 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R6 3.55368 0.00007 -0.00002 0.00015 0.00013 3.55382 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73404 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R16 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93941 0.00002 0.00011 0.00036 0.00047 1.93988 A5 1.97889 0.00000 0.00007 -0.00012 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00009 -0.00004 -0.00013 1.98291 A8 1.80022 -0.00004 0.00022 -0.00065 -0.00043 1.79979 A9 1.92579 0.00002 0.00004 0.00033 0.00037 1.92616 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95381 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19299 A15 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A16 1.89279 -0.00002 -0.00038 -0.00045 -0.00083 1.89197 A17 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A18 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00636 A20 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A22 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A26 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A29 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94585 0.00004 -0.00009 0.00061 0.00052 1.94637 A34 2.04265 0.00004 0.00010 0.00033 0.00043 2.04308 D1 -0.88610 0.00001 0.00008 0.00028 0.00037 -0.88573 D2 3.13835 0.00001 0.00005 0.00013 0.00018 3.13853 D3 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D4 2.29354 0.00000 0.00004 0.00023 0.00027 2.29381 D5 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D6 -2.06103 -0.00003 0.00016 -0.00032 -0.00017 -2.06119 D7 0.00164 -0.00001 0.00016 0.00030 0.00046 0.00210 D8 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D9 3.10234 -0.00001 0.00020 0.00036 0.00056 3.10290 D10 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D11 0.79415 -0.00002 -0.00099 -0.00183 -0.00282 0.79133 D12 -2.35698 -0.00002 -0.00146 -0.00241 -0.00387 -2.36085 D13 3.05069 -0.00002 -0.00087 -0.00171 -0.00258 3.04811 D14 -0.10044 -0.00002 -0.00134 -0.00230 -0.00364 -0.10408 D15 -1.14766 -0.00002 -0.00073 -0.00174 -0.00247 -1.15013 D16 1.98440 -0.00003 -0.00120 -0.00233 -0.00353 1.98087 D17 0.99699 0.00004 -0.00116 0.00056 -0.00060 0.99640 D18 -1.00742 0.00001 -0.00100 -0.00007 -0.00107 -1.00849 D19 3.02508 0.00006 -0.00109 0.00073 -0.00036 3.02472 D20 1.02067 0.00002 -0.00093 0.00010 -0.00083 1.01984 D21 -1.13416 0.00003 -0.00104 0.00047 -0.00057 -1.13473 D22 -3.13857 -0.00001 -0.00089 -0.00016 -0.00105 -3.13961 D23 0.10246 0.00002 0.00146 0.00234 0.00381 0.10627 D24 -3.03250 0.00002 0.00224 0.00222 0.00446 -3.02804 D25 -3.02933 0.00003 0.00195 0.00294 0.00489 -3.02445 D26 0.11890 0.00002 0.00273 0.00281 0.00554 0.12444 D27 0.01667 0.00004 0.00015 0.00166 0.00180 0.01847 D28 -3.13126 -0.00002 0.00048 -0.00057 -0.00009 -3.13135 D29 -3.13565 0.00003 -0.00038 0.00100 0.00062 -3.13503 D30 -0.00039 -0.00002 -0.00005 -0.00123 -0.00128 -0.00167 D31 -0.94270 -0.00001 -0.00116 -0.00163 -0.00278 -0.94548 D32 3.07502 -0.00001 -0.00097 -0.00158 -0.00255 3.07247 D33 1.09854 0.00000 -0.00103 -0.00164 -0.00267 1.09587 D34 2.19251 0.00000 -0.00191 -0.00150 -0.00341 2.18909 D35 -0.07296 -0.00001 -0.00172 -0.00146 -0.00318 -0.07614 D36 -2.04944 0.00001 -0.00178 -0.00152 -0.00330 -2.05274 D37 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D38 0.00080 0.00001 -0.00041 0.00041 0.00000 0.00080 D39 0.00874 0.00001 0.00055 0.00045 0.00100 0.00974 D40 -3.13350 0.00000 0.00044 0.00027 0.00072 -3.13278 D41 0.91239 0.00000 0.00025 0.00007 0.00033 0.91271 D42 -2.25825 -0.00001 0.00017 0.00059 0.00075 -2.25750 D43 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D44 0.00240 0.00001 -0.00003 0.00064 0.00061 0.00302 D45 -1.09660 0.00003 0.00022 0.00014 0.00037 -1.09623 D46 2.01595 0.00002 0.00013 0.00066 0.00079 2.01674 D47 -1.10885 0.00000 -0.00099 -0.00009 -0.00109 -1.10993 D48 0.92621 -0.00003 -0.00127 -0.00050 -0.00178 0.92443 D49 3.06705 -0.00001 -0.00110 -0.00039 -0.00148 3.06557 D50 0.06716 0.00001 0.00149 0.00046 0.00196 0.06911 D51 -1.86780 -0.00001 0.00164 0.00018 0.00182 -1.86599 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011778 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-6.044096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118998 0.321231 -0.001553 2 6 0 0.053811 1.526760 -0.866893 3 6 0 1.456843 1.609462 -1.409946 4 6 0 1.945739 0.307211 -1.930783 5 6 0 0.849279 -0.759849 -1.922617 6 6 0 0.280875 -0.847598 -0.528826 7 1 0 1.784520 3.683142 -1.031386 8 1 0 -0.581266 0.442807 0.971142 9 1 0 -0.292083 2.461494 -0.390553 10 6 0 2.156676 2.747296 -1.420825 11 6 0 3.184005 0.055776 -2.355133 12 1 0 1.149179 -1.729500 -2.367106 13 1 0 0.201531 -1.814076 -0.053570 14 1 0 3.501044 -0.907941 -2.729589 15 1 0 3.975410 0.792939 -2.361877 16 1 0 3.159997 2.825492 -1.814840 17 8 0 -2.331507 0.896062 -1.934011 18 16 0 -0.974516 1.152328 -2.396273 19 8 0 -0.179894 -0.285607 -2.821937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493980 0.000000 3 C 2.475154 1.506733 0.000000 4 C 2.825821 2.489689 1.485310 0.000000 5 C 2.407652 2.641194 2.499120 1.530003 0.000000 6 C 1.343160 2.409029 2.862938 2.463907 1.507792 7 H 3.998297 2.769909 2.133267 3.497401 4.627001 8 H 1.083793 2.226353 3.344331 3.850364 3.444805 9 H 2.182202 1.104659 2.196329 3.467144 3.745261 10 C 3.616465 2.493710 1.335871 2.501712 3.776394 11 C 4.064436 3.765204 2.508068 1.332890 2.510629 12 H 3.377812 3.748826 3.487044 2.230040 1.108031 13 H 2.159857 3.441584 3.890524 3.326567 2.241497 14 H 4.696569 4.613114 3.501076 2.129240 2.775787 15 H 4.749507 4.260565 2.813550 2.131042 3.518067 16 H 4.506789 3.497671 2.131526 2.798143 4.266815 17 O 2.993330 2.688171 3.890396 4.317590 3.586025 18 S 2.675316 1.880600 2.663328 3.075514 2.684585 19 O 2.885573 2.676095 2.874702 2.379896 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.800116 0.000000 8 H 2.158318 4.484064 0.000000 9 H 3.361174 2.493064 2.452129 0.000000 10 C 4.151813 1.079801 4.304474 2.671996 0.000000 11 C 3.546779 4.107146 5.038964 4.661570 3.028632 12 H 2.216072 5.611105 4.342494 4.852672 4.685317 13 H 1.079928 5.803566 2.599293 4.317142 5.147630 14 H 3.900831 5.187330 5.673199 5.586770 4.108643 15 H 4.438584 3.863092 5.656404 4.988155 2.830704 16 H 4.840947 1.800361 5.237932 3.752058 1.080747 17 O 3.440849 5.052150 3.421798 2.998682 4.882030 18 S 3.010493 3.984998 3.463748 2.490491 3.646887 19 O 2.405515 4.776605 3.883186 3.670256 4.076907 11 12 13 14 15 11 C 0.000000 12 H 2.707004 0.000000 13 H 4.205792 2.501527 0.000000 14 H 1.081426 2.517463 4.343840 0.000000 15 H 1.081562 3.788180 5.134878 1.803671 0.000000 16 H 2.822024 5.009625 5.777559 3.858964 2.257304 17 O 5.595024 4.381361 4.158990 6.156787 6.322255 18 S 4.300862 3.579925 3.958649 4.938263 4.963075 19 O 3.413249 2.014481 3.185210 3.734319 4.317577 16 17 18 19 16 H 0.000000 17 O 5.821814 0.000000 18 S 4.497970 1.456291 0.000000 19 O 4.674190 2.610401 1.697135 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 -0.541498 -0.120452 1.716375 2 6 0 -0.333762 0.963162 0.709101 3 6 0 1.072072 0.939638 0.167509 4 6 0 1.525809 -0.430005 -0.185120 5 6 0 0.400269 -1.457600 -0.050514 6 6 0 -0.173050 -1.356136 1.340330 7 1 0 1.456187 3.034597 0.287635 8 1 0 -1.002118 0.133471 2.663982 9 1 0 -0.654620 1.958859 1.063938 10 6 0 1.803098 2.047874 0.019305 11 6 0 2.757477 -0.765741 -0.568358 12 1 0 0.674125 -2.482724 -0.369660 13 1 0 -0.279993 -2.253611 1.931384 14 1 0 3.048493 -1.776751 -0.818658 15 1 0 3.568961 -0.056902 -0.662261 16 1 0 2.808961 2.049248 -0.375986 17 8 0 -2.733518 0.269912 -0.284295 18 16 0 -1.369068 0.429826 -0.767501 19 8 0 -0.613657 -1.070893 -1.007222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654368 0.9798837 0.8638737 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 351.2296844049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001236 -0.000029 -0.000341 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876612915E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019829 0.000026683 -0.000003165 2 6 0.000007879 -0.000019541 0.000078765 3 6 -0.000023719 0.000002509 0.000012627 4 6 0.000004985 -0.000001960 -0.000024950 5 6 -0.000036328 -0.000030066 -0.000053820 6 6 0.000016908 -0.000000938 0.000029663 7 1 -0.000001976 0.000000536 -0.000010797 8 1 -0.000005766 0.000005145 -0.000001427 9 1 0.000004670 -0.000013073 0.000024880 10 6 0.000003774 0.000009175 0.000002186 11 6 0.000017753 -0.000001593 -0.000005979 12 1 -0.000003936 0.000008760 -0.000004510 13 1 0.000003950 -0.000003156 0.000004622 14 1 0.000000907 0.000001398 -0.000004144 15 1 0.000008448 0.000001490 0.000009160 16 1 -0.000003611 0.000003742 -0.000019152 17 8 -0.000033201 0.000039743 0.000000264 18 16 0.000032533 -0.000075334 -0.000088292 19 8 0.000026559 0.000046482 0.000054068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088292 RMS 0.000026692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057477 RMS 0.000016379 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= -7.93D-07 DEPred=-6.04D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21015 0.21553 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30749 Eigenvalues --- 0.31247 0.32018 0.32808 0.33168 0.34242 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51979 0.58138 0.59452 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.29791085D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45542 -0.32823 -0.31896 0.19177 Iteration 1 RMS(Cart)= 0.00202997 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 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 2.53820 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 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R10 2.51880 0.00003 0.00001 -0.00001 -0.00001 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R15 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R16 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93988 0.00002 0.00023 0.00025 0.00048 1.94036 A5 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A7 1.98291 0.00000 -0.00012 0.00019 0.00006 1.98297 A8 1.79979 -0.00005 -0.00029 -0.00054 -0.00083 1.79896 A9 1.92616 0.00001 0.00021 0.00012 0.00033 1.92650 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95381 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A14 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00045 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00636 0.00001 0.00008 0.00007 0.00014 2.00651 A20 1.90238 0.00001 0.00029 -0.00011 0.00017 1.90255 A21 1.80293 0.00000 -0.00011 0.00005 -0.00006 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A26 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A29 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A33 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 -0.88573 0.00002 0.00053 0.00018 0.00071 -0.88502 D2 3.13853 0.00001 0.00051 -0.00011 0.00040 3.13893 D3 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D4 2.29381 0.00001 0.00001 0.00053 0.00054 2.29435 D5 0.03488 0.00001 -0.00002 0.00025 0.00023 0.03511 D6 -2.06119 -0.00002 -0.00025 0.00010 -0.00014 -2.06133 D7 0.00210 -0.00001 -0.00048 0.00025 -0.00023 0.00187 D8 -3.10869 0.00000 -0.00015 -0.00007 -0.00023 -3.10891 D9 3.10290 -0.00001 0.00009 -0.00014 -0.00005 3.10286 D10 -0.00788 0.00000 0.00041 -0.00046 -0.00005 -0.00793 D11 0.79133 0.00000 -0.00097 -0.00086 -0.00182 0.78951 D12 -2.36085 -0.00001 -0.00221 -0.00108 -0.00329 -2.36415 D13 3.04811 0.00000 -0.00088 -0.00078 -0.00166 3.04644 D14 -0.10408 -0.00001 -0.00212 -0.00101 -0.00313 -0.10721 D15 -1.15013 -0.00001 -0.00086 -0.00089 -0.00175 -1.15189 D16 1.98087 -0.00002 -0.00211 -0.00111 -0.00322 1.97765 D17 0.99640 0.00003 0.00026 0.00050 0.00076 0.99716 D18 -1.00849 0.00001 -0.00015 0.00021 0.00006 -1.00843 D19 3.02472 0.00004 0.00038 0.00062 0.00101 3.02573 D20 1.01984 0.00002 -0.00002 0.00033 0.00031 1.02015 D21 -1.13473 0.00002 0.00018 0.00059 0.00077 -1.13396 D22 -3.13961 0.00000 -0.00023 0.00029 0.00007 -3.13954 D23 0.10627 0.00001 0.00118 0.00104 0.00223 0.10849 D24 -3.02804 0.00001 0.00155 0.00121 0.00276 -3.02527 D25 -3.02445 0.00002 0.00246 0.00127 0.00373 -3.02071 D26 0.12444 0.00002 0.00283 0.00144 0.00427 0.12871 D27 0.01847 0.00000 0.00120 -0.00037 0.00083 0.01930 D28 -3.13135 0.00002 0.00052 0.00082 0.00134 -3.13001 D29 -3.13503 -0.00001 -0.00020 -0.00062 -0.00082 -3.13585 D30 -0.00167 0.00001 -0.00088 0.00057 -0.00031 -0.00197 D31 -0.94548 0.00001 -0.00097 -0.00061 -0.00157 -0.94706 D32 3.07247 0.00000 -0.00089 -0.00062 -0.00150 3.07097 D33 1.09587 0.00001 -0.00085 -0.00070 -0.00156 1.09432 D34 2.18909 0.00001 -0.00133 -0.00077 -0.00209 2.18700 D35 -0.07614 0.00000 -0.00124 -0.00078 -0.00202 -0.07816 D36 -2.05274 0.00001 -0.00121 -0.00087 -0.00208 -2.05481 D37 -3.13986 0.00000 0.00024 -0.00021 0.00003 -3.13984 D38 0.00080 0.00001 -0.00011 0.00041 0.00030 0.00110 D39 0.00974 0.00000 0.00064 -0.00003 0.00062 0.01036 D40 -3.13278 0.00001 0.00029 0.00060 0.00089 -3.13189 D41 0.91271 0.00000 0.00054 -0.00007 0.00047 0.91318 D42 -2.25750 0.00000 0.00024 0.00023 0.00047 -2.25703 D43 -3.10995 0.00001 0.00053 -0.00013 0.00040 -3.10956 D44 0.00302 0.00000 0.00023 0.00017 0.00040 0.00341 D45 -1.09623 0.00002 0.00064 -0.00010 0.00053 -1.09570 D46 2.01674 0.00002 0.00034 0.00020 0.00053 2.01727 D47 -1.10993 -0.00001 -0.00014 0.00018 0.00005 -1.10989 D48 0.92443 -0.00001 -0.00049 0.00014 -0.00035 0.92408 D49 3.06557 0.00000 -0.00032 0.00019 -0.00013 3.06544 D50 0.06911 -0.00001 0.00037 -0.00024 0.00013 0.06925 D51 -1.86599 -0.00001 0.00016 -0.00021 -0.00005 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008656 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-2.938296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118660 0.320072 -0.001291 2 6 0 0.054276 1.526348 -0.865508 3 6 0 1.456808 1.609379 -1.409755 4 6 0 1.945930 0.307048 -1.930302 5 6 0 0.848957 -0.759585 -1.923504 6 6 0 0.280926 -0.848391 -0.529592 7 1 0 1.783217 3.683959 -1.034834 8 1 0 -0.580677 0.440962 0.971605 9 1 0 -0.291097 2.460623 -0.387915 10 6 0 2.155601 2.747844 -1.423384 11 6 0 3.184762 0.055199 -2.352745 12 1 0 1.148294 -1.728853 -2.369127 13 1 0 0.201604 -1.815242 -0.055078 14 1 0 3.501968 -0.908506 -2.727072 15 1 0 3.976581 0.791944 -2.357679 16 1 0 3.158107 2.826408 -1.819420 17 8 0 -2.331639 0.898343 -1.933468 18 16 0 -0.974325 1.153738 -2.395342 19 8 0 -0.179987 -0.283860 -2.822161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493948 0.000000 3 C 2.475517 1.506716 0.000000 4 C 2.825560 2.489746 1.485354 0.000000 5 C 2.407664 2.641280 2.499082 1.530066 0.000000 6 C 1.343160 2.409065 2.863219 2.463589 1.507825 7 H 4.000134 2.770053 2.133305 3.497409 4.626841 8 H 1.083790 2.226256 3.344760 3.850032 3.444825 9 H 2.182010 1.104648 2.196348 3.467151 3.745330 10 C 3.617829 2.493762 1.335889 2.501683 3.776175 11 C 4.063507 3.765115 2.508093 1.332887 2.510798 12 H 3.377857 3.748877 3.487029 2.230176 1.108000 13 H 2.159868 3.441617 3.890851 3.326147 2.241538 14 H 4.695555 4.613081 3.501107 2.129241 2.776035 15 H 4.748286 4.260328 2.813541 2.131037 3.518207 16 H 4.508272 3.497695 2.131526 2.798007 4.266422 17 O 2.994158 2.688405 3.890010 4.318245 3.586783 18 S 2.675564 1.880757 2.662592 3.075879 2.684733 19 O 2.885447 2.675859 2.873733 2.379938 1.446590 6 7 8 9 10 6 C 0.000000 7 H 4.801494 0.000000 8 H 2.158329 4.486738 0.000000 9 H 3.361080 2.493558 2.451771 0.000000 10 C 4.152852 1.079792 4.306379 2.672270 0.000000 11 C 3.545790 4.107202 5.037722 4.661353 3.028732 12 H 2.216175 5.610882 4.342572 4.852706 4.685074 13 H 1.079933 5.805397 2.599327 4.317008 5.148993 14 H 3.899698 5.187342 5.671796 5.586594 4.108675 15 H 4.437394 3.863226 5.654726 4.987738 2.830975 16 H 4.842105 1.800359 5.240103 3.752335 1.080757 17 O 3.442012 5.049677 3.422648 2.998877 4.880181 18 S 3.010847 3.982089 3.464006 2.490885 3.644491 19 O 2.405620 4.774127 3.883115 3.670161 4.074651 11 12 13 14 15 11 C 0.000000 12 H 2.707455 0.000000 13 H 4.204409 2.501701 0.000000 14 H 1.081420 2.518110 4.342134 0.000000 15 H 1.081571 3.788635 5.133210 1.803675 0.000000 16 H 2.822187 5.009185 5.779164 3.858971 2.258022 17 O 5.596191 4.381996 4.160434 6.158367 6.323362 18 S 4.301930 3.579878 3.959101 4.939645 4.964250 19 O 3.414212 2.014342 3.185512 3.735775 4.318582 16 17 18 19 16 H 0.000000 17 O 5.819601 0.000000 18 S 4.495165 1.456316 0.000000 19 O 4.671416 2.610936 1.697008 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 -0.541166 -0.126021 1.716357 2 6 0 -0.334312 0.960703 0.712305 3 6 0 1.071071 0.939833 0.169479 4 6 0 1.526370 -0.428705 -0.185606 5 6 0 0.401326 -1.457390 -0.054521 6 6 0 -0.171785 -1.360339 1.336759 7 1 0 1.451913 3.035398 0.290123 8 1 0 -1.001828 0.124875 2.664747 9 1 0 -0.655640 1.955052 1.070448 10 6 0 1.800008 2.049393 0.020725 11 6 0 2.758924 -0.762661 -0.567540 12 1 0 0.675634 -2.481346 -0.376908 13 1 0 -0.277858 -2.259573 1.925303 14 1 0 3.051095 -1.772857 -0.819748 15 1 0 3.570120 -0.053050 -0.658137 16 1 0 2.805079 2.052681 -0.376588 17 8 0 -2.733890 0.269717 -0.283727 18 16 0 -1.369284 0.431107 -0.766075 19 8 0 -0.612682 -1.068189 -1.009997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654143 0.9799926 0.8638249 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 351.2281306469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001125 -0.000001 -0.000373 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) = -0.340880376871E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005544 0.000032579 -0.000014125 2 6 0.000003241 -0.000022448 0.000068022 3 6 -0.000006857 0.000014744 -0.000031140 4 6 -0.000002330 -0.000010323 0.000000083 5 6 0.000018320 0.000017476 0.000000286 6 6 -0.000007234 -0.000015700 0.000003018 7 1 0.000000670 -0.000002562 0.000004329 8 1 -0.000008572 -0.000001932 0.000002429 9 1 -0.000000790 -0.000004766 0.000003861 10 6 -0.000009274 -0.000007814 -0.000007869 11 6 0.000007135 -0.000005268 0.000007345 12 1 0.000007741 0.000001173 -0.000000933 13 1 0.000001964 0.000000601 0.000000799 14 1 -0.000000217 0.000000723 -0.000004921 15 1 0.000001360 0.000002154 -0.000002745 16 1 0.000000440 -0.000000790 0.000001314 17 8 0.000028318 0.000019534 -0.000008070 18 16 -0.000010458 -0.000034400 -0.000034274 19 8 -0.000029000 0.000017020 0.000012591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068022 RMS 0.000015856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032378 RMS 0.000007861 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= -3.76D-07 DEPred=-2.94D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20812 0.21302 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30709 Eigenvalues --- 0.31336 0.32049 0.32816 0.33167 0.34134 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51965 0.58226 0.59392 Eigenvalues --- 0.94192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.87941128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28626 -0.25466 -0.13404 0.11821 -0.01577 Iteration 1 RMS(Cart)= 0.00037232 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00004 -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 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 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 0.00010 0.00011 0.00021 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82065 0.00001 0.00020 -0.00001 0.00019 1.82084 A7 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A8 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A9 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A19 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.88502 0.00001 0.00015 0.00021 0.00036 -0.88466 D2 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D3 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D4 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D5 0.03511 0.00000 0.00007 0.00012 0.00019 0.03529 D6 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D9 3.10286 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D10 -0.00793 0.00000 -0.00018 0.00001 -0.00017 -0.00809 D11 0.78951 -0.00001 -0.00017 -0.00022 -0.00038 0.78912 D12 -2.36415 0.00000 -0.00034 -0.00011 -0.00046 -2.36460 D13 3.04644 0.00000 -0.00016 -0.00008 -0.00025 3.04620 D14 -0.10721 0.00000 -0.00034 0.00002 -0.00032 -0.10753 D15 -1.15189 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D16 1.97765 -0.00001 -0.00043 -0.00008 -0.00051 1.97714 D17 0.99716 0.00001 0.00071 0.00009 0.00080 0.99796 D18 -1.00843 0.00000 0.00044 0.00010 0.00053 -1.00790 D19 3.02573 0.00001 0.00076 0.00015 0.00091 3.02664 D20 1.02015 0.00001 0.00048 0.00016 0.00064 1.02079 D21 -1.13396 0.00001 0.00067 0.00007 0.00074 -1.13322 D22 -3.13954 0.00000 0.00039 0.00008 0.00047 -3.13908 D23 0.10849 0.00001 0.00010 0.00019 0.00029 0.10878 D24 -3.02527 0.00001 -0.00010 0.00036 0.00026 -3.02501 D25 -3.02071 0.00000 0.00028 0.00009 0.00037 -3.02034 D26 0.12871 0.00000 0.00008 0.00026 0.00034 0.12905 D27 0.01930 0.00000 0.00020 0.00003 0.00023 0.01954 D28 -3.13001 0.00000 0.00011 -0.00009 0.00003 -3.12998 D29 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D30 -0.00197 0.00000 -0.00008 0.00003 -0.00006 -0.00203 D31 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D32 3.07097 0.00000 -0.00007 -0.00007 -0.00015 3.07082 D33 1.09432 0.00000 -0.00007 -0.00013 -0.00020 1.09412 D34 2.18700 0.00000 0.00018 -0.00030 -0.00012 2.18689 D35 -0.07816 0.00000 0.00012 -0.00024 -0.00012 -0.07828 D36 -2.05481 0.00000 0.00013 -0.00029 -0.00017 -2.05498 D37 -3.13984 0.00000 0.00016 0.00007 0.00022 -3.13962 D38 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D39 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D40 -3.13189 0.00000 0.00007 -0.00010 -0.00003 -3.13192 D41 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D42 -2.25703 0.00000 0.00009 -0.00007 0.00002 -2.25702 D43 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D44 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D45 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D46 2.01727 0.00000 0.00012 -0.00015 -0.00004 2.01723 D47 -1.10989 0.00000 0.00043 0.00016 0.00058 -1.10931 D48 0.92408 0.00001 0.00042 0.00020 0.00062 0.92470 D49 3.06544 0.00001 0.00041 0.00019 0.00061 3.06604 D50 0.06925 -0.00001 -0.00057 -0.00021 -0.00078 0.06847 D51 -1.86604 0.00000 -0.00069 -0.00011 -0.00080 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.747962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118677 0.319834 -0.001159 2 6 0 0.054348 1.526175 -0.865176 3 6 0 1.456756 1.609325 -1.409731 4 6 0 1.945964 0.306988 -1.930207 5 6 0 0.849011 -0.759656 -1.923400 6 6 0 0.281027 -0.848590 -0.529474 7 1 0 1.782969 3.683971 -1.035122 8 1 0 -0.580900 0.440610 0.971665 9 1 0 -0.291023 2.460356 -0.387410 10 6 0 2.155354 2.747890 -1.423744 11 6 0 3.184824 0.055182 -2.352614 12 1 0 1.148396 -1.728868 -2.369110 13 1 0 0.201752 -1.815472 -0.055015 14 1 0 3.502044 -0.908469 -2.727074 15 1 0 3.976607 0.791974 -2.357568 16 1 0 3.157757 2.826538 -1.820028 17 8 0 -2.331559 0.899602 -1.934057 18 16 0 -0.973913 1.153983 -2.395450 19 8 0 -0.180089 -0.283945 -2.821899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770035 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344994 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326177 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.748361 4.260328 2.813558 2.131047 3.518226 16 H 4.508533 3.497689 2.131515 2.797985 4.266354 17 O 2.994841 2.688430 3.889725 4.318380 3.587377 18 S 2.675792 1.880847 2.662166 3.075635 2.684752 19 O 2.885290 2.675867 2.873665 2.380003 1.446599 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487144 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306810 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805577 2.599331 4.316946 5.149199 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.437419 3.863232 5.654920 4.987754 2.831006 16 H 4.842280 1.800364 5.240588 3.752408 1.080758 17 O 3.443056 5.048776 3.423259 2.998643 4.879445 18 S 3.011152 3.981423 3.464220 2.491019 3.643771 19 O 2.405549 4.773942 3.882880 3.670182 4.074451 11 12 13 14 15 11 C 0.000000 12 H 2.707424 0.000000 13 H 4.204405 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 1.081577 3.788608 5.133231 1.803677 0.000000 16 H 2.822197 5.009066 5.779403 3.858957 2.258078 17 O 5.596313 4.382717 4.161741 6.158646 6.323283 18 S 4.301661 3.579904 3.959480 4.939421 4.963883 19 O 3.414363 2.014371 3.185440 3.735924 4.318718 16 17 18 19 16 H 0.000000 17 O 5.818821 0.000000 18 S 4.494357 1.456295 0.000000 19 O 4.671195 2.611106 1.696954 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 -0.541117 -0.127373 1.716508 2 6 0 -0.334554 0.960017 0.713195 3 6 0 1.070680 0.939923 0.169950 4 6 0 1.526445 -0.428296 -0.185797 5 6 0 0.401731 -1.457390 -0.055164 6 6 0 -0.171277 -1.361352 1.336232 7 1 0 1.450720 3.035570 0.291332 8 1 0 -1.002002 0.122783 2.664996 9 1 0 -0.656154 1.954014 1.072053 10 6 0 1.799090 2.049831 0.021329 11 6 0 2.759103 -0.761648 -0.567949 12 1 0 0.676371 -2.481055 -0.378187 13 1 0 -0.277004 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820835 15 1 0 3.570050 -0.051707 -0.658257 16 1 0 2.804034 2.053677 -0.376302 17 8 0 -2.733944 0.270148 -0.284133 18 16 0 -1.369112 0.431231 -0.765880 19 8 0 -0.612607 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800487 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264874882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000001 -0.000106 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340880978144E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000005781 0.000017971 -0.000012882 2 6 0.000003617 -0.000006652 0.000028649 3 6 0.000000487 -0.000004717 -0.000006073 4 6 -0.000001597 -0.000003778 -0.000004771 5 6 0.000019131 0.000011656 0.000011870 6 6 -0.000010370 -0.000009888 -0.000004581 7 1 -0.000001428 0.000001933 -0.000000734 8 1 -0.000003267 -0.000002506 0.000002396 9 1 -0.000000456 -0.000000571 -0.000002531 10 6 0.000006294 0.000001825 0.000005040 11 6 -0.000006186 0.000001883 -0.000003753 12 1 0.000001483 -0.000000657 -0.000002727 13 1 0.000000706 0.000002445 -0.000000767 14 1 0.000000810 -0.000000910 0.000003337 15 1 -0.000000242 -0.000000735 0.000001857 16 1 -0.000000934 0.000001196 -0.000002413 17 8 0.000023116 0.000004493 -0.000007360 18 16 -0.000019742 -0.000014979 -0.000003553 19 8 -0.000017202 0.000001990 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028649 RMS 0.000008488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024667 RMS 0.000003885 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= -6.01D-08 DEPred=-4.75D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.82D-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 0.03058 Eigenvalues --- 0.03796 0.04963 0.05106 0.05403 0.06868 Eigenvalues --- 0.07890 0.08240 0.10570 0.11800 0.12308 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17802 0.20509 0.21314 Eigenvalues --- 0.24975 0.25051 0.28105 0.28681 0.30397 Eigenvalues --- 0.31433 0.32162 0.32817 0.33167 0.33885 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51872 0.58404 0.59588 Eigenvalues --- 0.93830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11511566D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11421 -0.08300 -0.07364 0.04167 0.00076 Iteration 1 RMS(Cart)= 0.00006936 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -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 2.80693 0.00000 0.00001 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00002 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00004 3.20674 A1 2.02695 0.00000 0.00000 0.00002 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 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00002 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 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D2 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D3 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D4 2.29474 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 -0.00006 0.00000 -0.00006 3.10254 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D12 -2.36460 0.00000 0.00001 -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 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D17 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D18 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D19 3.02664 0.00000 0.00015 0.00003 0.00019 3.02682 D20 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D21 -1.13322 0.00000 0.00014 0.00001 0.00015 -1.13308 D22 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D23 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D24 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D25 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D26 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D27 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D28 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D29 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D30 -0.00203 0.00000 0.00004 0.00002 0.00006 -0.00197 D31 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D32 3.07082 0.00000 0.00005 -0.00004 0.00001 3.07084 D33 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D34 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D35 -0.07828 0.00000 0.00007 -0.00012 -0.00005 -0.07833 D36 -2.05498 0.00000 0.00006 -0.00011 -0.00004 -2.05502 D37 -3.13962 0.00000 0.00002 -0.00014 -0.00012 -3.13974 D38 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D39 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D40 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D41 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D42 -2.25702 0.00000 -0.00002 -0.00003 -0.00004 -2.25706 D43 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D44 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D45 -1.09565 -0.00001 0.00001 -0.00011 -0.00011 -1.09575 D46 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D47 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D48 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D49 3.06604 0.00000 0.00013 0.00003 0.00016 3.06621 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.079002D-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(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(18,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,18) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,19) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,18,17) 106.6462 -DE/DX = 0.0 ! ! A32 A(2,18,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,19,18) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.479 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1609 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -66.0232 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 57.1787 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -57.7482 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) 173.4137 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 58.4867 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) -64.9289 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) -179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) -0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -62.7758 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 115.579 -DE/DX = 0.0 ! ! D47 D(4,5,19,18) -63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,19,18) 52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,19,18) 175.6714 -DE/DX = 0.0 ! ! D50 D(2,18,19,5) 3.923 -DE/DX = 0.0 ! ! D51 D(17,18,19,5) -106.9619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118677 0.319834 -0.001159 2 6 0 0.054348 1.526175 -0.865176 3 6 0 1.456756 1.609325 -1.409731 4 6 0 1.945964 0.306988 -1.930207 5 6 0 0.849011 -0.759656 -1.923400 6 6 0 0.281027 -0.848590 -0.529474 7 1 0 1.782969 3.683971 -1.035122 8 1 0 -0.580900 0.440610 0.971665 9 1 0 -0.291023 2.460356 -0.387410 10 6 0 2.155354 2.747890 -1.423744 11 6 0 3.184824 0.055182 -2.352614 12 1 0 1.148396 -1.728868 -2.369110 13 1 0 0.201752 -1.815472 -0.055015 14 1 0 3.502044 -0.908469 -2.727074 15 1 0 3.976607 0.791974 -2.357568 16 1 0 3.157757 2.826538 -1.820028 17 8 0 -2.331559 0.899602 -1.934057 18 16 0 -0.973913 1.153983 -2.395450 19 8 0 -0.180089 -0.283945 -2.821899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770035 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344994 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326177 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.748361 4.260328 2.813558 2.131047 3.518226 16 H 4.508533 3.497689 2.131515 2.797985 4.266354 17 O 2.994841 2.688430 3.889725 4.318380 3.587377 18 S 2.675792 1.880847 2.662166 3.075635 2.684752 19 O 2.885290 2.675867 2.873665 2.380003 1.446599 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487144 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306810 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805577 2.599331 4.316946 5.149199 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.437419 3.863232 5.654920 4.987754 2.831006 16 H 4.842280 1.800364 5.240588 3.752408 1.080758 17 O 3.443056 5.048776 3.423259 2.998643 4.879445 18 S 3.011152 3.981423 3.464220 2.491019 3.643771 19 O 2.405549 4.773942 3.882880 3.670182 4.074451 11 12 13 14 15 11 C 0.000000 12 H 2.707424 0.000000 13 H 4.204405 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 1.081577 3.788608 5.133231 1.803677 0.000000 16 H 2.822197 5.009066 5.779403 3.858957 2.258078 17 O 5.596313 4.382717 4.161741 6.158646 6.323283 18 S 4.301661 3.579904 3.959480 4.939421 4.963883 19 O 3.414363 2.014371 3.185440 3.735924 4.318718 16 17 18 19 16 H 0.000000 17 O 5.818821 0.000000 18 S 4.494357 1.456295 0.000000 19 O 4.671195 2.611106 1.696954 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 -0.541117 -0.127373 1.716508 2 6 0 -0.334554 0.960017 0.713195 3 6 0 1.070680 0.939923 0.169950 4 6 0 1.526445 -0.428296 -0.185797 5 6 0 0.401731 -1.457390 -0.055164 6 6 0 -0.171277 -1.361352 1.336232 7 1 0 1.450720 3.035570 0.291332 8 1 0 -1.002002 0.122783 2.664996 9 1 0 -0.656154 1.954014 1.072053 10 6 0 1.799090 2.049831 0.021329 11 6 0 2.759103 -0.761648 -0.567949 12 1 0 0.676371 -2.481055 -0.378187 13 1 0 -0.277004 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820835 15 1 0 3.570050 -0.051707 -0.658257 16 1 0 2.804034 2.053677 -0.376302 17 8 0 -2.733944 0.270148 -0.284133 18 16 0 -1.369112 0.431231 -0.765880 19 8 0 -0.612607 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800487 0.8638627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 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 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 H 0.159421 16 H 0.165137 17 O -0.659602 18 S 1.187507 19 O -0.572709 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 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 17 O -0.659602 18 S 1.187507 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264874882D+02 E-N=-6.304227980018D+02 KE=-3.450288689089D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.1186772879,0.3198335522,-0.0011588354| C,0.0543484282,1.5261754875,-0.8651760657|C,1.4567558559,1.6093248169, -1.4097314009|C,1.9459635889,0.3069877141,-1.9302069509|C,0.8490109133 ,-0.7596555424,-1.9234001747|C,0.2810270393,-0.8485901331,-0.529474105 5|H,1.7829687422,3.6839709765,-1.0351221843|H,-0.5809004702,0.44060996 63,0.9716647277|H,-0.2910231283,2.4603563966,-0.3874098655|C,2.1553541 282,2.7478898691,-1.4237438123|C,3.1848237422,0.0551818083,-2.35261389 4|H,1.1483959129,-1.7288675825,-2.369109513|H,0.2017516625,-1.81547179 7,-0.0550149048|H,3.5020442876,-0.9084690685,-2.7270735778|H,3.9766069 277,0.7919739294,-2.3575684288|H,3.1577565689,2.826538438,-1.820028276 1|O,-2.3315593613,0.899601694,-1.9340574128|S,-0.973913059,1.153982714 ,-2.3954498405|O,-0.1800886811,-0.2839448297,-2.8218994848||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.840e-009|RMSF=8.488e-006 |Dipole=1.4275858,0.4469552,0.2615812|PG=C01 [X(C8H8O2S1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:30:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1186772879,0.3198335522,-0.0011588354 C,0,0.0543484282,1.5261754875,-0.8651760657 C,0,1.4567558559,1.6093248169,-1.4097314009 C,0,1.9459635889,0.3069877141,-1.9302069509 C,0,0.8490109133,-0.7596555424,-1.9234001747 C,0,0.2810270393,-0.8485901331,-0.5294741055 H,0,1.7829687422,3.6839709765,-1.0351221843 H,0,-0.5809004702,0.4406099663,0.9716647277 H,0,-0.2910231283,2.4603563966,-0.3874098655 C,0,2.1553541282,2.7478898691,-1.4237438123 C,0,3.1848237422,0.0551818083,-2.352613894 H,0,1.1483959129,-1.7288675825,-2.369109513 H,0,0.2017516625,-1.815471797,-0.0550149048 H,0,3.5020442876,-0.9084690685,-2.7270735778 H,0,3.9766069277,0.7919739294,-2.3575684288 H,0,3.1577565689,2.826538438,-1.8200282761 O,0,-2.3315593613,0.899601694,-1.9340574128 S,0,-0.973913059,1.153982714,-2.3954498405 O,0,-0.1800886811,-0.2839448297,-2.8218994848 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(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 103.0452 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5185 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.475 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 109.0028 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6929 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.4292 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4164 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.5851 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(2,18,17) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(17,18,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(5,19,18) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.6873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8558 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 59.7291 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 131.479 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.0221 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -118.1046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 45.2134 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -135.4818 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5343 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.1609 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -66.0232 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 113.2816 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 57.1787 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,19) -57.7482 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,17) 173.4137 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,19) 58.4867 calculate D2E/DX2 analytically ! ! D21 D(9,2,18,17) -64.9289 calculate D2E/DX2 analytically ! ! D22 D(9,2,18,19) -179.8558 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 6.2329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -173.3203 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -173.0528 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 7.394 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 1.1193 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,16) -179.3344 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -179.6625 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,16) -0.1163 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 125.2993 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -4.4849 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -117.7417 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.8867 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,15) 0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.6043 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,15) -179.446 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -178.1604 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 0.1944 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -62.7758 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 115.579 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,18) -63.5586 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,18) 52.9814 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,18) 175.6714 calculate D2E/DX2 analytically ! ! D50 D(2,18,19,5) 3.923 calculate D2E/DX2 analytically ! ! D51 D(17,18,19,5) -106.9619 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 -0.118677 0.319834 -0.001159 2 6 0 0.054348 1.526175 -0.865176 3 6 0 1.456756 1.609325 -1.409731 4 6 0 1.945964 0.306988 -1.930207 5 6 0 0.849011 -0.759656 -1.923400 6 6 0 0.281027 -0.848590 -0.529474 7 1 0 1.782969 3.683971 -1.035122 8 1 0 -0.580900 0.440610 0.971665 9 1 0 -0.291023 2.460356 -0.387410 10 6 0 2.155354 2.747890 -1.423744 11 6 0 3.184824 0.055182 -2.352614 12 1 0 1.148396 -1.728868 -2.369110 13 1 0 0.201752 -1.815472 -0.055015 14 1 0 3.502044 -0.908469 -2.727074 15 1 0 3.976607 0.791974 -2.357568 16 1 0 3.157757 2.826538 -1.820028 17 8 0 -2.331559 0.899602 -1.934057 18 16 0 -0.973913 1.153983 -2.395450 19 8 0 -0.180089 -0.283945 -2.821899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770035 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344994 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326177 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.748361 4.260328 2.813558 2.131047 3.518226 16 H 4.508533 3.497689 2.131515 2.797985 4.266354 17 O 2.994841 2.688430 3.889725 4.318380 3.587377 18 S 2.675792 1.880847 2.662166 3.075635 2.684752 19 O 2.885290 2.675867 2.873665 2.380003 1.446599 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487144 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306810 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805577 2.599331 4.316946 5.149199 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.437419 3.863232 5.654920 4.987754 2.831006 16 H 4.842280 1.800364 5.240588 3.752408 1.080758 17 O 3.443056 5.048776 3.423259 2.998643 4.879445 18 S 3.011152 3.981423 3.464220 2.491019 3.643771 19 O 2.405549 4.773942 3.882880 3.670182 4.074451 11 12 13 14 15 11 C 0.000000 12 H 2.707424 0.000000 13 H 4.204405 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 1.081577 3.788608 5.133231 1.803677 0.000000 16 H 2.822197 5.009066 5.779403 3.858957 2.258078 17 O 5.596313 4.382717 4.161741 6.158646 6.323283 18 S 4.301661 3.579904 3.959480 4.939421 4.963883 19 O 3.414363 2.014371 3.185440 3.735924 4.318718 16 17 18 19 16 H 0.000000 17 O 5.818821 0.000000 18 S 4.494357 1.456295 0.000000 19 O 4.671195 2.611106 1.696954 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 -0.541117 -0.127373 1.716508 2 6 0 -0.334554 0.960017 0.713195 3 6 0 1.070680 0.939923 0.169950 4 6 0 1.526445 -0.428296 -0.185797 5 6 0 0.401731 -1.457390 -0.055164 6 6 0 -0.171277 -1.361352 1.336232 7 1 0 1.450720 3.035570 0.291332 8 1 0 -1.002002 0.122783 2.664996 9 1 0 -0.656154 1.954014 1.072053 10 6 0 1.799090 2.049831 0.021329 11 6 0 2.759103 -0.761648 -0.567949 12 1 0 0.676371 -2.481055 -0.378187 13 1 0 -0.277004 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820835 15 1 0 3.570050 -0.051707 -0.658257 16 1 0 2.804034 2.053677 -0.376302 17 8 0 -2.733944 0.270148 -0.284133 18 16 0 -1.369112 0.431231 -0.765880 19 8 0 -0.612607 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651820 0.9800487 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264874882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_endo_IRCprodE_vhp115.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) = -0.340880978150E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-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 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 H 0.159421 16 H 0.165137 17 O -0.659602 18 S 1.187507 19 O -0.572709 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 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 17 O -0.659602 18 S 1.187507 19 O -0.572709 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387701 7 H 0.210540 8 H 0.172483 9 H 0.174034 10 C -0.514758 11 C -0.411256 12 H 0.105456 13 H 0.204253 14 H 0.206537 15 H 0.174688 16 H 0.186285 17 O -0.775104 18 S 1.476254 19 O -0.777551 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 10 C -0.117933 11 C -0.030031 17 O -0.775104 18 S 1.476254 19 O -0.777551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264874882D+02 E-N=-6.304227979548D+02 KE=-3.450288689041D+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 --- -0.6203 -0.2285 -0.1783 0.6668 0.9600 1.2942 Low frequencies --- 61.5196 114.7521 173.0968 Diagonal vibrational polarizability: 21.1069463 26.0206377 22.2790824 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 -- 61.5196 114.7521 173.0968 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 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 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 8 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 12 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 16 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 17 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 18 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 19 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.1316 288.5259 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7118 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 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 0.02 0.01 4 6 0.04 0.00 0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 5 6 0.07 -0.04 0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 6 6 -0.18 -0.04 -0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 7 1 -0.13 0.03 -0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 8 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 9 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 10 6 -0.06 0.03 -0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 11 6 0.03 0.10 -0.08 0.16 0.06 -0.11 0.04 0.25 0.04 12 1 0.13 -0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 13 1 -0.36 -0.05 -0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 14 1 0.09 0.13 -0.13 0.23 0.10 -0.16 0.27 0.33 -0.01 15 1 -0.04 0.17 -0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 16 1 -0.06 0.07 -0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 17 8 0.11 0.29 0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 18 16 0.03 -0.13 -0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 19 8 0.13 -0.05 -0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 7 8 9 A A A Frequencies -- 349.0634 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1473 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 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 12 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 13 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 16 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 17 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 18 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7509 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 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 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 4 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 7 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 11 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 16 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 17 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 18 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2856 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 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 7 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 11 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 16 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 17 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 18 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 19 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 17 18 A A A Frequencies -- 629.4943 699.5873 752.8092 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2596 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 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 5 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 6 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 8 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 17 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 18 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 19 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3630 4.8999 7.3609 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 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 5 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 8 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 9 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 12 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 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 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 8 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.2305 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1022 35.1290 108.4676 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 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 7 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 8 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 10 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 12 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.10 -0.63 16 1 -0.01 0.11 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 17 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4481 1076.7633 1086.2637 Red. masses -- 1.7458 4.2556 1.6084 Frc consts -- 1.1764 2.9070 1.1182 IR Inten -- 36.4403 180.4296 53.6531 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 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 4 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 5 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 7 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 8 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 13 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 14 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 15 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 16 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 17 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 18 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4255 1146.6064 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1250 1.9936 3.3025 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 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2811 1230.0014 1262.9236 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0863 8.1099 42.6331 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 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 8 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 11 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2793 1313.6123 1330.6804 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9238 7.3887 18.6836 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 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 8 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 14 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 16 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1955 1734.3116 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 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 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 5 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 11 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3469 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6758 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 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4584 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1008 70.6764 107.4331 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 8 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 9 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 11 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 14 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 15 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3574 2781.2635 2789.7601 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5661 176.4927 145.1154 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 8 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 12 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 16 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810161841.481062089.15277 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= 0.134484 (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 0.138764D-45 -45.857722 -105.591306 Total V=0 0.100060D+17 16.000263 36.841966 Vib (Bot) 0.221754D-59 -59.654128 -137.358705 Vib (Bot) 1 0.335610D+01 0.525835 1.210779 Vib (Bot) 2 0.178298D+01 0.251147 0.578286 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912075D+00 -0.039970 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 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 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203857 5.074568 Vib (V=0) 1 0.389314D+01 0.590300 1.359216 Vib (V=0) 2 0.235176D+01 0.371393 0.855164 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154013D+01 0.187559 0.431870 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 0.000005782 0.000017971 -0.000012882 2 6 0.000003615 -0.000006652 0.000028648 3 6 0.000000486 -0.000004717 -0.000006075 4 6 -0.000001596 -0.000003778 -0.000004770 5 6 0.000019130 0.000011657 0.000011870 6 6 -0.000010371 -0.000009889 -0.000004581 7 1 -0.000001428 0.000001933 -0.000000735 8 1 -0.000003267 -0.000002506 0.000002396 9 1 -0.000000456 -0.000000571 -0.000002531 10 6 0.000006294 0.000001825 0.000005041 11 6 -0.000006185 0.000001883 -0.000003753 12 1 0.000001483 -0.000000657 -0.000002727 13 1 0.000000706 0.000002445 -0.000000767 14 1 0.000000810 -0.000000910 0.000003337 15 1 -0.000000242 -0.000000736 0.000001857 16 1 -0.000000934 0.000001196 -0.000002412 17 8 0.000023114 0.000004494 -0.000007360 18 16 -0.000019737 -0.000014981 -0.000003553 19 8 -0.000017203 0.000001991 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028648 RMS 0.000008488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024665 RMS 0.000003885 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 --- 0.15879 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 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007244 RMS(Int)= 0.00000001 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 -0.00008 -0.00008 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 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00002 0.00000 -0.00006 -0.00006 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 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 1.94056 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 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A26 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A29 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D2 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D3 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D4 2.29474 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 0.00003 0.00003 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 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -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 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D17 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D18 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D19 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D20 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D21 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D22 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D23 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D24 -3.02501 0.00000 0.00000 0.00008 0.00008 -3.02493 D25 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D26 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D27 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D28 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D29 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D30 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D31 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D32 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D33 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D34 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D35 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D36 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D37 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D38 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D39 0.01055 0.00000 0.00000 -0.00005 -0.00005 0.01050 D40 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D41 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D42 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D43 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D44 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D45 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D46 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D47 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D48 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D49 3.06604 0.00000 0.00000 0.00017 0.00017 3.06622 D50 0.06847 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 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.350861D-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(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(18,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,18) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,19) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,18,17) 106.6462 -DE/DX = 0.0 ! ! A32 A(2,18,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,19,18) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.479 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1609 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -66.0232 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 57.1787 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -57.7482 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) 173.4137 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 58.4867 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) -64.9289 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) -179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) -0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -62.7758 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 115.579 -DE/DX = 0.0 ! ! D47 D(4,5,19,18) -63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,19,18) 52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,19,18) 175.6714 -DE/DX = 0.0 ! ! D50 D(2,18,19,5) 3.923 -DE/DX = 0.0 ! ! 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01187,0.00001037,0.00000989,0.00000458,0.00000143,-0.00000193,0.000000 74,0.00000327,0.00000251,-0.00000240,0.00000046,0.00000057,0.00000253, -0.00000629,-0.00000182,-0.00000504,0.00000619,-0.00000188,0.00000375, -0.00000148,0.00000066,0.00000273,-0.00000071,-0.00000244,0.00000077,- 0.00000081,0.00000091,-0.00000334,0.00000024,0.00000074,-0.00000186,0. 00000093,-0.00000120,0.00000241,-0.00002311,-0.00000449,0.00000736,0.0 0001974,0.00001498,0.00000355,0.00001720,-0.00000199,0.00000100|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:30:37 2017.