Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6956. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\Cheletropic_TS_Min_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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 1.87259 -1.4105 0.11276 C 0.67033 -0.71418 0.22272 C 0.63201 0.69722 0.16895 C 1.82377 1.39493 -0.05434 C 3.03299 0.69796 -0.17182 C 3.06148 -0.69513 -0.07577 H 1.88426 -2.4979 0.16447 H 1.81937 2.4811 -0.14948 H 3.95645 1.25065 -0.34396 H 4.00738 -1.22947 -0.1598 S -2.15671 0.03876 -0.3049 C -0.48663 -1.55948 0.40237 H -0.70634 -1.9661 1.41006 H -0.61151 -2.43478 -0.26859 C -0.52824 1.6342 0.4452 H -1.02377 1.4842 1.45247 H 0.0985 2.51081 0.73893 O -3.26584 0.00646 0.63025 O -2.4147 -0.04805 -1.71861 Add virtual bond connecting atoms H16 and C15 Dist= 2.14D+00. Add virtual bond connecting atoms C12 and S11 Dist= 4.57D+00. Add virtual bond connecting atoms C15 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms H16 and S11 Dist= 4.80D+00. The following ModRedundant input section has been read: B 11 15 F B 11 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 estimate D2E/DX2 ! ! R2 R(1,6) 1.4003 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4129 estimate D2E/DX2 ! ! R5 R(2,12) 1.4441 estimate D2E/DX2 ! ! R6 R(3,4) 1.3989 estimate D2E/DX2 ! ! R7 R(3,15) 1.5167 estimate D2E/DX2 ! ! R8 R(4,5) 1.4006 estimate D2E/DX2 ! ! R9 R(4,8) 1.0903 estimate D2E/DX2 ! ! R10 R(5,6) 1.3967 estimate D2E/DX2 ! ! R11 R(5,9) 1.0899 estimate D2E/DX2 ! ! R12 R(6,10) 1.0896 estimate D2E/DX2 ! ! R13 R(11,12) 2.4174 Frozen ! ! R14 R(11,15) 2.4 Frozen ! ! R15 R(11,16) 2.5419 estimate D2E/DX2 ! ! R16 R(11,18) 1.4511 estimate D2E/DX2 ! ! R17 R(11,19) 1.4397 estimate D2E/DX2 ! ! R18 R(12,13) 1.1086 estimate D2E/DX2 ! ! R19 R(12,14) 1.1099 estimate D2E/DX2 ! ! R20 R(15,16) 1.1325 estimate D2E/DX2 ! ! R21 R(15,17) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1958 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2998 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.5023 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2966 estimate D2E/DX2 ! ! A5 A(1,2,12) 114.1098 estimate D2E/DX2 ! ! A6 A(3,2,12) 124.5916 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7623 estimate D2E/DX2 ! ! A8 A(2,3,15) 129.1175 estimate D2E/DX2 ! ! A9 A(4,3,15) 111.8794 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0465 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.4863 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.4637 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5416 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.4991 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.9587 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0998 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.795 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1007 estimate D2E/DX2 ! ! A19 A(12,11,15) 83.0672 estimate D2E/DX2 ! ! A20 A(12,11,16) 82.2854 estimate D2E/DX2 ! ! A21 A(12,11,18) 108.9525 estimate D2E/DX2 ! ! A22 A(12,11,19) 111.7917 estimate D2E/DX2 ! ! A23 A(15,11,18) 109.3905 estimate D2E/DX2 ! ! A24 A(15,11,19) 117.942 estimate D2E/DX2 ! ! A25 A(16,11,18) 84.7088 estimate D2E/DX2 ! ! A26 A(16,11,19) 142.4716 estimate D2E/DX2 ! ! A27 A(18,11,19) 119.6373 estimate D2E/DX2 ! ! A28 A(2,12,11) 97.4752 estimate D2E/DX2 ! ! A29 A(2,12,13) 119.1141 estimate D2E/DX2 ! ! A30 A(2,12,14) 118.4607 estimate D2E/DX2 ! ! A31 A(11,12,13) 111.8092 estimate D2E/DX2 ! ! A32 A(11,12,14) 105.4735 estimate D2E/DX2 ! ! A33 A(13,12,14) 103.7644 estimate D2E/DX2 ! ! A34 A(3,15,11) 92.9497 estimate D2E/DX2 ! ! A35 A(3,15,16) 114.5114 estimate D2E/DX2 ! ! A36 A(3,15,17) 95.9408 estimate D2E/DX2 ! ! A37 A(16,15,17) 96.6362 estimate D2E/DX2 ! ! A38 L(11,15,17,3,-1) 188.8905 estimate D2E/DX2 ! ! A39 L(11,15,17,3,-2) 175.3189 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.0196 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.4709 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5018 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -0.0077 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.9596 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8053 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5179 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.7172 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 2.6478 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -171.2156 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -177.896 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 8.2406 estimate D2E/DX2 ! ! D13 D(1,2,12,11) -159.9322 estimate D2E/DX2 ! ! D14 D(1,2,12,13) 79.9378 estimate D2E/DX2 ! ! D15 D(1,2,12,14) -47.7721 estimate D2E/DX2 ! ! D16 D(3,2,12,11) 20.5769 estimate D2E/DX2 ! ! D17 D(3,2,12,13) -99.5532 estimate D2E/DX2 ! ! D18 D(3,2,12,14) 132.7369 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -2.3013 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 177.0102 estimate D2E/DX2 ! ! D21 D(15,3,4,5) 172.5711 estimate D2E/DX2 ! ! D22 D(15,3,4,8) -8.1174 estimate D2E/DX2 ! ! D23 D(2,3,15,11) -30.7032 estimate D2E/DX2 ! ! D24 D(2,3,15,16) 53.8907 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 153.9779 estimate D2E/DX2 ! ! D26 D(4,3,15,11) 155.0926 estimate D2E/DX2 ! ! D27 D(4,3,15,16) -120.3135 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -20.2264 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.3792 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.8914 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -178.9393 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.7901 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.2863 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.4809 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -178.4419 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.7909 estimate D2E/DX2 ! ! D37 D(15,11,12,2) -26.8474 estimate D2E/DX2 ! ! D38 D(15,11,12,13) 98.6775 estimate D2E/DX2 ! ! D39 D(15,11,12,14) -149.194 estimate D2E/DX2 ! ! D40 D(16,11,12,2) -53.3512 estimate D2E/DX2 ! ! D41 D(16,11,12,13) 72.1737 estimate D2E/DX2 ! ! D42 D(16,11,12,14) -175.6979 estimate D2E/DX2 ! ! D43 D(18,11,12,2) -135.0191 estimate D2E/DX2 ! ! D44 D(18,11,12,13) -9.4941 estimate D2E/DX2 ! ! D45 D(18,11,12,14) 102.6343 estimate D2E/DX2 ! ! D46 D(19,11,12,2) 90.5231 estimate D2E/DX2 ! ! D47 D(19,11,12,13) -143.952 estimate D2E/DX2 ! ! D48 D(19,11,12,14) -31.8235 estimate D2E/DX2 ! ! D49 D(12,11,15,3) 27.7408 estimate D2E/DX2 ! ! D50 D(18,11,15,3) 135.4419 estimate D2E/DX2 ! ! D51 D(19,11,15,3) -83.2871 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 1.872591 -1.410502 0.112758 2 6 0 0.670328 -0.714182 0.222717 3 6 0 0.632009 0.697216 0.168953 4 6 0 1.823770 1.394926 -0.054338 5 6 0 3.032993 0.697961 -0.171822 6 6 0 3.061480 -0.695128 -0.075768 7 1 0 1.884258 -2.497901 0.164473 8 1 0 1.819365 2.481101 -0.149483 9 1 0 3.956450 1.250648 -0.343957 10 1 0 4.007380 -1.229468 -0.159804 11 16 0 -2.156709 0.038757 -0.304900 12 6 0 -0.486631 -1.559483 0.402370 13 1 0 -0.706337 -1.966100 1.410060 14 1 0 -0.611509 -2.434784 -0.268589 15 6 0 -0.528238 1.634198 0.445196 16 1 0 -1.023770 1.484200 1.452468 17 1 0 0.098504 2.510807 0.738934 18 8 0 -3.265836 0.006459 0.630252 19 8 0 -2.414695 -0.048052 -1.718609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393696 0.000000 3 C 2.446360 1.412941 0.000000 4 C 2.810824 2.419819 1.398911 0.000000 5 C 2.423455 2.780646 2.425047 1.400637 0.000000 6 C 1.400271 2.409785 2.810843 2.429138 1.396687 7 H 1.088691 2.158396 3.431752 3.899441 3.412656 8 H 3.900792 3.415941 2.166440 1.090343 2.157077 9 H 3.410686 3.870436 3.408999 2.157086 1.089893 10 H 2.159719 3.398199 3.900426 3.415658 2.159759 11 S 4.302331 2.972783 2.904317 4.212623 5.233094 12 C 2.381596 1.444079 2.529531 3.778236 4.220605 13 H 2.939822 2.207326 3.228741 4.454481 4.856147 14 H 2.713915 2.201127 3.398118 4.543475 4.806855 15 C 3.891618 2.645930 1.516713 2.416345 3.733579 16 H 4.308483 3.035645 2.237936 3.222874 4.440024 17 H 4.349270 3.315723 1.974493 2.202502 3.567509 18 O 5.355279 4.022288 3.985366 5.319831 6.387233 19 O 4.857057 3.705380 3.660700 4.776670 5.711952 6 7 8 9 10 6 C 0.000000 7 H 2.166462 0.000000 8 H 3.411263 4.989313 0.000000 9 H 2.158458 4.313247 2.473655 0.000000 10 H 1.089637 2.494339 4.307649 2.487465 0.000000 11 S 5.274523 4.794201 4.668872 6.232249 6.294874 12 C 3.683045 2.560925 4.684920 5.309878 4.541044 13 H 4.244938 2.923265 5.346863 5.930061 5.022572 14 H 4.068714 2.533847 5.485368 5.869782 4.774804 15 C 4.310828 4.793035 2.565565 4.569715 5.398003 16 H 4.875884 5.096340 3.412254 5.299460 5.939351 17 H 4.440832 5.348466 1.936887 4.200525 5.484223 18 O 6.405125 5.745628 5.708863 7.393140 7.419662 19 O 5.753793 5.294219 5.175523 6.645885 6.713320 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 3.010667 1.108624 0.000000 14 H 2.916739 1.109924 1.745428 0.000000 15 C 2.400000 3.194240 3.731599 4.131954 0.000000 16 H 2.541889 3.264235 3.465131 4.300050 1.132541 17 H 3.505226 4.125884 4.597921 5.096871 1.116929 18 O 1.451108 3.198138 3.324173 3.716589 3.190334 19 O 1.439676 3.240433 4.047958 3.324233 3.327273 16 17 18 19 16 H 0.000000 17 H 1.680045 0.000000 18 O 2.808313 4.195516 0.000000 19 O 3.786582 4.347810 2.498912 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 1.995298 1.408202 -0.067856 2 6 0 0.798174 0.714455 -0.235186 3 6 0 0.754434 -0.696888 -0.184184 4 6 0 1.932812 -1.397205 0.094981 5 6 0 3.136532 -0.702832 0.270159 6 6 0 3.172421 0.690245 0.176436 7 1 0 2.011650 2.495601 -0.118279 8 1 0 1.921655 -2.483419 0.189131 9 1 0 4.049636 -1.257539 0.485582 10 1 0 4.114367 1.222562 0.305604 11 16 0 -2.052267 -0.032849 0.157192 12 6 0 -0.347208 1.562268 -0.469018 13 1 0 -0.518000 1.969874 -1.485745 14 1 0 -0.501983 2.437475 0.195805 15 6 0 -0.393324 -1.631297 -0.515768 16 1 0 -0.840181 -1.479732 -1.545329 17 1 0 0.244841 -2.509059 -0.779977 18 8 0 -3.115691 0.002261 -0.829525 19 8 0 -2.376879 0.053755 1.557118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1911843 0.6044731 0.5389226 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 330.4022831479 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) = 0.110632358349 A.U. after 24 cycles NFock= 23 Conv=0.57D-08 -V/T= 1.0033 ********************************************************************** 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 -- -1.17593 -1.11542 -1.07982 -1.00663 -0.99800 Alpha occ. eigenvalues -- -0.88428 -0.84542 -0.79603 -0.74197 -0.72661 Alpha occ. eigenvalues -- -0.63228 -0.59585 -0.58574 -0.56240 -0.55398 Alpha occ. eigenvalues -- -0.54996 -0.53327 -0.53004 -0.52087 -0.48245 Alpha occ. eigenvalues -- -0.47128 -0.46017 -0.45042 -0.44417 -0.43801 Alpha occ. eigenvalues -- -0.40214 -0.37612 -0.35070 -0.31553 Alpha virt. eigenvalues -- -0.09131 -0.00990 0.00045 0.01453 0.05558 Alpha virt. eigenvalues -- 0.08277 0.08409 0.12409 0.14040 0.15212 Alpha virt. eigenvalues -- 0.16584 0.16943 0.17132 0.17598 0.18353 Alpha virt. eigenvalues -- 0.18931 0.19361 0.20331 0.20600 0.21266 Alpha virt. eigenvalues -- 0.21547 0.21905 0.22293 0.25155 0.25415 Alpha virt. eigenvalues -- 0.25530 0.27034 0.29934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.988949 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.983280 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139245 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136404 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.845502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843831 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851420 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851320 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.316216 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.443860 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821026 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837405 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.506498 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850022 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.812682 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.723508 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 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.698915 Mulliken charges: 1 1 C -0.172233 2 C 0.011051 3 C 0.016720 4 C -0.177686 5 C -0.139245 6 C -0.136404 7 H 0.154498 8 H 0.156169 9 H 0.148580 10 H 0.148680 11 S 1.683784 12 C -0.443860 13 H 0.178974 14 H 0.162595 15 C -0.506498 16 H 0.149978 17 H 0.187318 18 O -0.723508 19 O -0.698915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017734 2 C 0.011051 3 C 0.016720 4 C -0.021517 5 C 0.009335 6 C 0.012276 11 S 1.683784 12 C -0.102291 15 C -0.169202 18 O -0.723508 19 O -0.698915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5906 Y= 0.7305 Z= -1.7185 Tot= 4.9558 N-N= 3.304022831479D+02 E-N=-5.893404921774D+02 KE=-3.399188648664D+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 0.027768201 0.003481657 -0.012024646 2 6 -0.023409778 0.001443515 0.003362987 3 6 -0.042339880 0.017952995 0.014345514 4 6 0.031801386 -0.006980837 -0.011245618 5 6 -0.005525132 0.011912013 -0.001002050 6 6 -0.004075521 -0.011629954 0.000409174 7 1 0.001442411 0.000098628 0.000186761 8 1 0.000596426 0.000256955 0.000479596 9 1 0.000085264 -0.000319636 0.000554138 10 1 -0.000007393 0.000367212 0.001040488 11 16 0.039078763 -0.007956070 0.020788316 12 6 -0.043874329 0.017512902 -0.010955836 13 1 -0.009219985 0.019654123 -0.008649829 14 1 0.001661032 0.012642879 0.001323911 15 6 0.029007123 -0.084941184 0.045415036 16 1 0.000476620 -0.002405797 -0.022003962 17 1 -0.036919204 0.023527275 -0.027626419 18 8 0.022850483 0.003205089 -0.009073568 19 8 0.010603513 0.002178234 0.014676006 ------------------------------------------------------------------- Cartesian Forces: Max 0.084941184 RMS 0.020794460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065698881 RMS 0.012283632 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00809 0.01126 0.01465 0.01756 0.01859 Eigenvalues --- 0.02091 0.02099 0.02103 0.02113 0.02123 Eigenvalues --- 0.02136 0.04310 0.04594 0.05510 0.06973 Eigenvalues --- 0.07161 0.08534 0.08967 0.10693 0.12583 Eigenvalues --- 0.15386 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.21347 0.21998 0.22624 0.23411 Eigenvalues --- 0.24547 0.26963 0.29634 0.31877 0.32608 Eigenvalues --- 0.32746 0.34773 0.34825 0.34855 0.34964 Eigenvalues --- 0.37198 0.39463 0.41740 0.44211 0.45679 Eigenvalues --- 0.45831 0.46399 0.95446 1.007011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.37621263D-02 EMin= 8.09156950D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04123598 RMS(Int)= 0.00428104 Iteration 2 RMS(Cart)= 0.00408738 RMS(Int)= 0.00082700 Iteration 3 RMS(Cart)= 0.00001570 RMS(Int)= 0.00082691 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00082691 Iteration 1 RMS(Cart)= 0.00015646 RMS(Int)= 0.00007055 Iteration 2 RMS(Cart)= 0.00004372 RMS(Int)= 0.00007733 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00008135 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00008261 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00008297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 0.02438 0.00000 0.02361 0.02363 2.65733 R2 2.64613 -0.00750 0.00000 -0.00723 -0.00725 2.63887 R3 2.05733 -0.00007 0.00000 -0.00009 -0.00009 2.05724 R4 2.67007 -0.00215 0.00000 0.00368 0.00375 2.67382 R5 2.72891 0.00198 0.00000 0.00916 0.00909 2.73801 R6 2.64356 0.02524 0.00000 0.02431 0.02434 2.66790 R7 2.86617 -0.02640 0.00000 -0.03570 -0.03559 2.83058 R8 2.64682 -0.00849 0.00000 -0.00874 -0.00876 2.63806 R9 2.06045 0.00021 0.00000 0.00026 0.00026 2.06071 R10 2.63936 0.00386 0.00000 0.00319 0.00315 2.64250 R11 2.05960 -0.00018 0.00000 -0.00022 -0.00022 2.05938 R12 2.05911 -0.00027 0.00000 -0.00033 -0.00033 2.05879 R13 4.56820 -0.06570 0.00000 0.00000 0.00000 4.56820 R14 4.53534 -0.03509 0.00000 0.00000 0.00000 4.53535 R15 4.80347 -0.01690 0.00000 0.00747 0.00533 4.80880 R16 2.74220 -0.02338 0.00000 -0.01154 -0.01154 2.73065 R17 2.72059 -0.01644 0.00000 -0.00772 -0.00772 2.71287 R18 2.09500 -0.01324 0.00000 -0.01702 -0.01702 2.07798 R19 2.09745 -0.01096 0.00000 -0.01413 -0.01413 2.08333 R20 2.14019 -0.01520 0.00000 -0.02780 -0.02722 2.11297 R21 2.11069 -0.00952 0.00000 -0.01250 -0.01250 2.09818 A1 2.08036 0.00620 0.00000 0.01176 0.01176 2.09211 A2 2.09963 -0.00163 0.00000 -0.00260 -0.00260 2.09703 A3 2.10316 -0.00458 0.00000 -0.00918 -0.00918 2.09399 A4 2.11702 -0.00598 0.00000 -0.01160 -0.01154 2.10548 A5 1.99159 0.01259 0.00000 0.01599 0.01595 2.00754 A6 2.17453 -0.00656 0.00000 -0.00424 -0.00443 2.17010 A7 2.07279 -0.00630 0.00000 -0.00691 -0.00697 2.06583 A8 2.25353 -0.01085 0.00000 -0.02332 -0.02327 2.23026 A9 1.95266 0.01739 0.00000 0.03215 0.03195 1.98461 A10 2.09521 0.00637 0.00000 0.01014 0.01015 2.10536 A11 2.10288 -0.00264 0.00000 -0.00382 -0.00384 2.09905 A12 2.08503 -0.00370 0.00000 -0.00624 -0.00626 2.07878 A13 2.10385 -0.00024 0.00000 -0.00255 -0.00261 2.10124 A14 2.08565 0.00045 0.00000 0.00201 0.00204 2.08769 A15 2.09367 -0.00020 0.00000 0.00055 0.00058 2.09425 A16 2.09614 -0.00021 0.00000 -0.00146 -0.00153 2.09461 A17 2.09082 0.00031 0.00000 0.00117 0.00120 2.09202 A18 2.09615 -0.00011 0.00000 0.00025 0.00028 2.09644 A19 1.44980 0.00328 0.00000 -0.02168 -0.02158 1.42821 A20 1.43615 -0.00057 0.00000 -0.01955 -0.02047 1.41568 A21 1.90158 -0.00833 0.00000 -0.00513 -0.00546 1.89612 A22 1.95113 0.00157 0.00000 0.00113 0.00127 1.95240 A23 1.90922 -0.00553 0.00000 -0.00914 -0.00919 1.90003 A24 2.05848 -0.00100 0.00000 0.00083 0.00055 2.05903 A25 1.47845 -0.00424 0.00000 -0.00452 -0.00449 1.47396 A26 2.48660 -0.00122 0.00000 -0.00324 -0.00297 2.48363 A27 2.08807 0.00754 0.00000 0.01989 0.01992 2.10799 A28 1.70126 0.00381 0.00000 0.00761 0.00745 1.70872 A29 2.07893 0.00531 0.00000 0.01484 0.01488 2.09381 A30 2.06753 -0.00412 0.00000 -0.00748 -0.00749 2.06003 A31 1.95144 -0.00950 0.00000 -0.03355 -0.03354 1.91789 A32 1.84086 -0.00538 0.00000 -0.01507 -0.01500 1.82586 A33 1.81103 0.00669 0.00000 0.02298 0.02256 1.83359 A34 1.62228 0.00360 0.00000 0.02286 0.02262 1.64490 A35 1.99860 0.00386 0.00000 0.02668 0.02452 2.02312 A36 1.67448 0.03871 0.00000 0.15234 0.15075 1.82523 A37 1.68662 -0.00269 0.00000 0.04502 0.03813 1.72475 A38 3.29676 0.04231 0.00000 0.17520 0.17337 3.47013 A39 3.05989 -0.02886 0.00000 -0.14846 -0.15059 2.90931 D1 -0.01780 -0.00131 0.00000 -0.00160 -0.00162 -0.01941 D2 3.13236 -0.00651 0.00000 -0.02111 -0.02123 3.11112 D3 3.13290 0.00003 0.00000 0.00026 0.00026 3.13316 D4 -0.00013 -0.00517 0.00000 -0.01925 -0.01936 -0.01949 D5 -0.01675 -0.00149 0.00000 -0.00744 -0.00752 -0.02427 D6 3.13819 -0.00031 0.00000 -0.00404 -0.00405 3.13414 D7 3.11573 -0.00281 0.00000 -0.00927 -0.00936 3.10636 D8 -0.01252 -0.00164 0.00000 -0.00587 -0.00589 -0.01841 D9 0.04621 0.00358 0.00000 0.01261 0.01261 0.05883 D10 -2.98828 -0.00051 0.00000 -0.01373 -0.01346 -3.00173 D11 -3.10487 0.00946 0.00000 0.03434 0.03424 -3.07063 D12 0.14383 0.00536 0.00000 0.00800 0.00817 0.15199 D13 -2.79134 0.00762 0.00000 0.03173 0.03171 -2.75964 D14 1.39518 0.01412 0.00000 0.06079 0.06095 1.45613 D15 -0.83378 0.00213 0.00000 0.01589 0.01586 -0.81792 D16 0.35913 0.00220 0.00000 0.01152 0.01130 0.37043 D17 -1.73753 0.00871 0.00000 0.04057 0.04055 -1.69698 D18 2.31670 -0.00328 0.00000 -0.00432 -0.00454 2.31216 D19 -0.04016 -0.00382 0.00000 -0.01554 -0.01571 -0.05588 D20 3.08941 -0.00136 0.00000 -0.00713 -0.00729 3.08213 D21 3.01193 -0.00182 0.00000 0.00358 0.00385 3.01579 D22 -0.14168 0.00064 0.00000 0.01199 0.01228 -0.12939 D23 -0.53587 -0.00630 0.00000 -0.02329 -0.02354 -0.55941 D24 0.94057 0.00620 0.00000 -0.00338 -0.00425 0.93632 D25 2.68742 0.02256 0.00000 0.12516 0.12705 2.81447 D26 2.70688 -0.00910 0.00000 -0.04647 -0.04682 2.66005 D27 -2.09987 0.00339 0.00000 -0.02656 -0.02754 -2.12740 D28 -0.35302 0.01976 0.00000 0.10199 0.10376 -0.24925 D29 0.00662 0.00119 0.00000 0.00680 0.00690 0.01352 D30 -3.13970 0.00190 0.00000 0.00849 0.00854 -3.13115 D31 -3.12308 -0.00125 0.00000 -0.00154 -0.00145 -3.12453 D32 0.01379 -0.00055 0.00000 0.00016 0.00020 0.01399 D33 0.02245 0.00149 0.00000 0.00487 0.00489 0.02734 D34 -3.13253 0.00032 0.00000 0.00147 0.00142 -3.13111 D35 -3.11440 0.00078 0.00000 0.00316 0.00324 -3.11116 D36 0.01380 -0.00039 0.00000 -0.00024 -0.00023 0.01358 D37 -0.46858 -0.00611 0.00000 -0.01462 -0.01442 -0.48300 D38 1.72225 -0.00193 0.00000 -0.00785 -0.00775 1.71450 D39 -2.60393 -0.00140 0.00000 -0.00462 -0.00436 -2.60829 D40 -0.93115 -0.00466 0.00000 -0.00913 -0.00931 -0.94047 D41 1.25967 -0.00047 0.00000 -0.00236 -0.00264 1.25703 D42 -3.06651 0.00005 0.00000 0.00087 0.00075 -3.06576 D43 -2.35653 -0.00145 0.00000 0.00194 0.00193 -2.35460 D44 -0.16570 0.00273 0.00000 0.00870 0.00860 -0.15710 D45 1.79131 0.00326 0.00000 0.01194 0.01199 1.80329 D46 1.57993 -0.00581 0.00000 -0.02203 -0.02201 1.55792 D47 -2.51244 -0.00163 0.00000 -0.01527 -0.01533 -2.52777 D48 -0.55543 -0.00110 0.00000 -0.01203 -0.01195 -0.56737 D49 0.48417 0.01154 0.00000 0.02507 0.02539 0.50955 D50 2.36391 0.00388 0.00000 0.01260 0.01294 2.37684 D51 -1.45363 0.00812 0.00000 0.03503 0.03508 -1.41855 Item Value Threshold Converged? Maximum Force 0.045969 0.000450 NO RMS Force 0.009743 0.000300 NO Maximum Displacement 0.297597 0.001800 NO RMS Displacement 0.041768 0.001200 NO Predicted change in Energy=-2.835415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890183 -1.412618 0.113926 2 6 0 0.674926 -0.718331 0.249978 3 6 0 0.643507 0.695568 0.206197 4 6 0 1.848421 1.385607 -0.049112 5 6 0 3.050924 0.690017 -0.186799 6 6 0 3.076559 -0.704715 -0.089568 7 1 0 1.906287 -2.500302 0.156679 8 1 0 1.850059 2.471886 -0.144721 9 1 0 3.972886 1.240082 -0.373965 10 1 0 4.019009 -1.242331 -0.188000 11 16 0 -2.156109 0.040247 -0.312101 12 6 0 -0.494645 -1.557011 0.417327 13 1 0 -0.757084 -1.941102 1.413703 14 1 0 -0.617578 -2.416259 -0.262358 15 6 0 -0.517391 1.597102 0.494628 16 1 0 -1.021272 1.444604 1.481074 17 1 0 -0.058978 2.589466 0.689212 18 8 0 -3.265360 0.008037 0.613398 19 8 0 -2.378943 -0.029274 -1.728587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406198 0.000000 3 C 2.450951 1.414925 0.000000 4 C 2.803281 2.427571 1.411792 0.000000 5 C 2.420502 2.796352 2.439290 1.396000 0.000000 6 C 1.396432 2.425555 2.822766 2.424748 1.398352 7 H 1.088643 2.168034 3.436662 3.891784 3.406803 8 H 3.893312 3.422603 2.175826 1.090480 2.149164 9 H 3.407712 3.886030 3.423135 2.154079 1.089778 10 H 2.156863 3.413106 3.912143 3.411276 2.161287 11 S 4.320277 2.984314 2.921630 4.232660 5.248913 12 C 2.408383 1.448891 2.532603 3.790320 4.240892 13 H 2.996121 2.213612 3.220520 4.471630 4.897481 14 H 2.727225 2.194543 3.390184 4.536608 4.807554 15 C 3.872953 2.615857 1.497879 2.436688 3.744331 16 H 4.302253 3.011805 2.226624 3.252705 4.464749 17 H 4.488526 3.416587 2.076931 2.373304 3.747905 18 O 5.370974 4.023126 3.989706 5.337357 6.403191 19 O 4.851178 3.703463 3.661145 4.763731 5.690162 6 7 8 9 10 6 C 0.000000 7 H 2.157384 0.000000 8 H 3.405604 4.981632 0.000000 9 H 2.160213 4.306145 2.465013 0.000000 10 H 1.089465 2.482919 4.301352 2.489796 0.000000 11 S 5.290113 4.814271 4.689378 6.245639 6.308129 12 C 3.706325 2.592722 4.695269 5.329982 4.564923 13 H 4.299453 2.997726 5.357270 5.973969 5.085745 14 H 4.075033 2.559796 5.476955 5.869723 4.783470 15 C 4.307682 4.772541 2.603619 4.587429 5.395117 16 H 4.886584 5.087917 3.455873 5.331474 5.950619 17 H 4.614079 5.481934 2.086550 4.382592 5.664111 18 O 6.420445 5.765960 5.728247 7.408443 7.434225 19 O 5.736297 5.293713 5.162257 6.617552 6.691689 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.976812 1.099620 0.000000 14 H 2.898961 1.102448 1.747688 0.000000 15 C 2.400001 3.155143 3.663474 4.085357 0.000000 16 H 2.544709 3.227783 3.396666 4.255442 1.118135 17 H 3.449508 4.178158 4.640936 5.125896 1.110311 18 O 1.445000 3.188210 3.275833 3.695255 3.176566 19 O 1.435591 3.238751 4.019888 3.309068 3.324630 16 17 18 19 16 H 0.000000 17 H 1.692266 0.000000 18 O 2.802234 4.117088 0.000000 19 O 3.783848 4.252739 2.504400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008584 1.402197 -0.069233 2 6 0 0.797438 0.714000 -0.261340 3 6 0 0.756891 -0.699709 -0.218959 4 6 0 1.945199 -1.395732 0.091895 5 6 0 3.143536 -0.706168 0.285043 6 6 0 3.180682 0.688388 0.189005 7 1 0 2.032138 2.489773 -0.111271 8 1 0 1.936928 -2.481977 0.187553 9 1 0 4.053059 -1.260813 0.514721 10 1 0 4.120267 1.221279 0.330915 11 16 0 -2.060371 -0.030135 0.169155 12 6 0 -0.358886 1.558511 -0.482702 13 1 0 -0.572986 1.943616 -1.490184 14 1 0 -0.508810 2.418574 0.190504 15 6 0 -0.393948 -1.595472 -0.560751 16 1 0 -0.850856 -1.440736 -1.569472 17 1 0 0.067966 -2.590192 -0.733839 18 8 0 -3.125420 0.007381 -0.806697 19 8 0 -2.348174 0.040938 1.573804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1914998 0.6013908 0.5383528 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 330.1732765397 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001906 -0.001563 0.000530 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826208020896E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019381056 0.005458476 -0.011539521 2 6 -0.019356087 -0.002584024 0.003411274 3 6 -0.032945400 0.021657162 0.014248180 4 6 0.020518531 -0.006093533 -0.008114413 5 6 -0.006956357 0.013224020 -0.000485568 6 6 -0.005951150 -0.013167888 0.000669095 7 1 0.000096976 0.000188730 0.000512790 8 1 -0.000511994 -0.000348794 0.000768701 9 1 0.000153123 -0.000363530 0.000444258 10 1 0.000157071 0.000385405 0.001046910 11 16 0.046155508 -0.007069871 0.024163841 12 6 -0.035753512 0.023609836 -0.013635817 13 1 -0.008186564 0.018032061 -0.006276701 14 1 0.002271145 0.009021309 0.000796167 15 6 0.022878430 -0.068710860 0.032779345 16 1 0.000180248 -0.004021323 -0.015770708 17 1 -0.028135630 0.006381552 -0.027559690 18 8 0.017570565 0.002665945 -0.006561956 19 8 0.008434040 0.001735327 0.011103813 ------------------------------------------------------------------- Cartesian Forces: Max 0.068710860 RMS 0.017614530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062415766 RMS 0.010433921 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.84D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0910D+00 Trust test= 9.88D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06153240 RMS(Int)= 0.02217925 Iteration 2 RMS(Cart)= 0.02793130 RMS(Int)= 0.00618534 Iteration 3 RMS(Cart)= 0.00226309 RMS(Int)= 0.00575599 Iteration 4 RMS(Cart)= 0.00003239 RMS(Int)= 0.00575590 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00575590 Iteration 1 RMS(Cart)= 0.00065973 RMS(Int)= 0.00028773 Iteration 2 RMS(Cart)= 0.00018029 RMS(Int)= 0.00031496 Iteration 3 RMS(Cart)= 0.00004920 RMS(Int)= 0.00033073 Iteration 4 RMS(Cart)= 0.00001342 RMS(Int)= 0.00033554 Iteration 5 RMS(Cart)= 0.00000366 RMS(Int)= 0.00033688 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00033725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65733 0.01302 0.04725 0.00000 0.04734 2.70467 R2 2.63887 -0.00825 -0.01451 0.00000 -0.01460 2.62427 R3 2.05724 -0.00017 -0.00018 0.00000 -0.00018 2.05706 R4 2.67382 -0.00433 0.00750 0.00000 0.00864 2.68246 R5 2.73801 -0.00536 0.01819 0.00000 0.01865 2.75666 R6 2.66790 0.01237 0.04868 0.00000 0.04878 2.71668 R7 2.83058 -0.03354 -0.07118 0.00000 -0.07034 2.76024 R8 2.63806 -0.00902 -0.01752 0.00000 -0.01762 2.62044 R9 2.06071 -0.00042 0.00052 0.00000 0.00052 2.06123 R10 2.64250 0.00666 0.00629 0.00000 0.00610 2.64860 R11 2.05938 -0.00013 -0.00043 0.00000 -0.00043 2.05895 R12 2.05879 -0.00015 -0.00065 0.00000 -0.00065 2.05814 R13 4.56820 -0.06242 0.00000 0.00000 0.00000 4.56820 R14 4.53535 -0.03624 0.00000 0.00000 0.00000 4.53535 R15 4.80880 -0.01617 0.01066 0.00000 0.00063 4.80944 R16 2.73065 -0.01775 -0.02309 0.00000 -0.02309 2.70757 R17 2.71287 -0.01235 -0.01544 0.00000 -0.01544 2.69744 R18 2.07798 -0.01003 -0.03403 0.00000 -0.03403 2.04395 R19 2.08333 -0.00778 -0.02826 0.00000 -0.02826 2.05507 R20 2.11297 -0.00962 -0.05444 0.00000 -0.05145 2.06152 R21 2.09818 -0.01074 -0.02501 0.00000 -0.02501 2.07318 A1 2.09211 0.00351 0.02351 0.00000 0.02351 2.11562 A2 2.09703 -0.00170 -0.00519 0.00000 -0.00519 2.09184 A3 2.09399 -0.00181 -0.01835 0.00000 -0.01836 2.07563 A4 2.10548 -0.00381 -0.02308 0.00000 -0.02292 2.08256 A5 2.00754 0.00937 0.03189 0.00000 0.03165 2.03918 A6 2.17010 -0.00561 -0.00886 0.00000 -0.00987 2.16024 A7 2.06583 -0.00176 -0.01393 0.00000 -0.01421 2.05162 A8 2.23026 -0.00835 -0.04654 0.00000 -0.04673 2.18353 A9 1.98461 0.01028 0.06389 0.00000 0.06305 2.04766 A10 2.10536 0.00298 0.02030 0.00000 0.02030 2.12565 A11 2.09905 -0.00213 -0.00767 0.00000 -0.00777 2.09128 A12 2.07878 -0.00084 -0.01252 0.00000 -0.01260 2.06618 A13 2.10124 -0.00066 -0.00521 0.00000 -0.00549 2.09575 A14 2.08769 0.00072 0.00407 0.00000 0.00421 2.09189 A15 2.09425 -0.00007 0.00115 0.00000 0.00128 2.09554 A16 2.09461 -0.00044 -0.00306 0.00000 -0.00339 2.09122 A17 2.09202 0.00051 0.00241 0.00000 0.00255 2.09457 A18 2.09644 -0.00008 0.00057 0.00000 0.00071 2.09714 A19 1.42821 0.00180 -0.04316 0.00000 -0.04245 1.38577 A20 1.41568 -0.00270 -0.04093 0.00000 -0.05186 1.36382 A21 1.89612 -0.00660 -0.01092 0.00000 -0.01269 1.88342 A22 1.95240 0.00178 0.00254 0.00000 0.00314 1.95554 A23 1.90003 -0.00407 -0.01839 0.00000 -0.01888 1.88115 A24 2.05903 -0.00128 0.00110 0.00000 -0.00100 2.05802 A25 1.47396 -0.00340 -0.00898 0.00000 -0.00685 1.46711 A26 2.48363 -0.00005 -0.00594 0.00000 -0.00328 2.48035 A27 2.10799 0.00611 0.03985 0.00000 0.04044 2.14843 A28 1.70872 0.00298 0.01491 0.00000 0.01425 1.72297 A29 2.09381 0.00453 0.02976 0.00000 0.02927 2.12308 A30 2.06003 -0.00364 -0.01499 0.00000 -0.01472 2.04531 A31 1.91789 -0.00866 -0.06709 0.00000 -0.06728 1.85061 A32 1.82586 -0.00384 -0.03000 0.00000 -0.02934 1.79652 A33 1.83359 0.00574 0.04513 0.00000 0.04255 1.87615 A34 1.64490 0.00339 0.04523 0.00000 0.04459 1.68949 A35 2.02312 -0.00012 0.04903 0.00000 0.02230 2.04542 A36 1.82523 0.02305 0.30150 0.00000 0.28729 2.11252 A37 1.72475 -0.00094 0.07625 0.00000 0.03202 1.75677 A38 3.47013 0.02644 0.34673 0.00000 0.33188 3.80201 A39 2.90931 -0.02519 -0.30117 0.00000 -0.31126 2.59805 D1 -0.01941 -0.00090 -0.00324 0.00000 -0.00326 -0.02267 D2 3.11112 -0.00555 -0.04247 0.00000 -0.04285 3.06827 D3 3.13316 0.00004 0.00052 0.00000 0.00048 3.13364 D4 -0.01949 -0.00462 -0.03871 0.00000 -0.03912 -0.05861 D5 -0.02427 -0.00132 -0.01504 0.00000 -0.01550 -0.03976 D6 3.13414 -0.00045 -0.00811 0.00000 -0.00822 3.12592 D7 3.10636 -0.00225 -0.01872 0.00000 -0.01912 3.08725 D8 -0.01841 -0.00138 -0.01179 0.00000 -0.01184 -0.03026 D9 0.05883 0.00293 0.02523 0.00000 0.02504 0.08387 D10 -3.00173 -0.00024 -0.02691 0.00000 -0.02568 -3.02742 D11 -3.07063 0.00794 0.06847 0.00000 0.06728 -3.00335 D12 0.15199 0.00478 0.01633 0.00000 0.01656 0.16855 D13 -2.75964 0.00664 0.06341 0.00000 0.06251 -2.69713 D14 1.45613 0.01312 0.12191 0.00000 0.12269 1.57882 D15 -0.81792 0.00265 0.03173 0.00000 0.03142 -0.78650 D16 0.37043 0.00181 0.02260 0.00000 0.02090 0.39133 D17 -1.69698 0.00829 0.08110 0.00000 0.08108 -1.61590 D18 2.31216 -0.00218 -0.00908 0.00000 -0.01019 2.30196 D19 -0.05588 -0.00324 -0.03143 0.00000 -0.03234 -0.08821 D20 3.08213 -0.00113 -0.01457 0.00000 -0.01551 3.06662 D21 3.01579 -0.00128 0.00771 0.00000 0.00968 3.02547 D22 -0.12939 0.00084 0.02456 0.00000 0.02651 -0.10289 D23 -0.55941 -0.00547 -0.04708 0.00000 -0.04740 -0.60681 D24 0.93632 0.00724 -0.00850 0.00000 -0.01331 0.92301 D25 2.81447 0.01973 0.25409 0.00000 0.26386 3.07833 D26 2.66005 -0.00809 -0.09365 0.00000 -0.09502 2.56503 D27 -2.12740 0.00462 -0.05507 0.00000 -0.06093 -2.18834 D28 -0.24925 0.01711 0.20752 0.00000 0.21624 -0.03302 D29 0.01352 0.00108 0.01380 0.00000 0.01441 0.02793 D30 -3.13115 0.00164 0.01708 0.00000 0.01732 -3.11384 D31 -3.12453 -0.00100 -0.00289 0.00000 -0.00219 -3.12672 D32 0.01399 -0.00045 0.00039 0.00000 0.00071 0.01470 D33 0.02734 0.00119 0.00979 0.00000 0.00984 0.03718 D34 -3.13111 0.00033 0.00285 0.00000 0.00257 -3.12854 D35 -3.11116 0.00063 0.00648 0.00000 0.00692 -3.10424 D36 0.01358 -0.00023 -0.00046 0.00000 -0.00035 0.01323 D37 -0.48300 -0.00449 -0.02884 0.00000 -0.02693 -0.50992 D38 1.71450 -0.00141 -0.01549 0.00000 -0.01473 1.69978 D39 -2.60829 -0.00046 -0.00872 0.00000 -0.00703 -2.61532 D40 -0.94047 -0.00430 -0.01863 0.00000 -0.01871 -0.95918 D41 1.25703 -0.00122 -0.00528 0.00000 -0.00651 1.25052 D42 -3.06576 -0.00028 0.00149 0.00000 0.00118 -3.06458 D43 -2.35460 -0.00104 0.00385 0.00000 0.00461 -2.34999 D44 -0.15710 0.00204 0.01720 0.00000 0.01681 -0.14029 D45 1.80329 0.00298 0.02397 0.00000 0.02451 1.82780 D46 1.55792 -0.00512 -0.04401 0.00000 -0.04358 1.51434 D47 -2.52777 -0.00204 -0.03066 0.00000 -0.03138 -2.55914 D48 -0.56737 -0.00109 -0.02389 0.00000 -0.02368 -0.59105 D49 0.50955 0.00984 0.05077 0.00000 0.05208 0.56163 D50 2.37684 0.00360 0.02587 0.00000 0.02749 2.40434 D51 -1.41855 0.00696 0.07016 0.00000 0.06995 -1.34860 Item Value Threshold Converged? Maximum Force 0.029984 0.000450 NO RMS Force 0.007446 0.000300 NO Maximum Displacement 0.667618 0.001800 NO RMS Displacement 0.084005 0.001200 NO Predicted change in Energy=-3.236565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924402 -1.411487 0.119781 2 6 0 0.684839 -0.720341 0.304926 3 6 0 0.669222 0.698784 0.276581 4 6 0 1.898697 1.370973 -0.044766 5 6 0 3.086899 0.677349 -0.217783 6 6 0 3.106043 -0.720203 -0.113357 7 1 0 1.947565 -2.499440 0.147315 8 1 0 1.912772 2.456927 -0.146003 9 1 0 4.005673 1.221109 -0.435263 10 1 0 4.040768 -1.265361 -0.236950 11 16 0 -2.149945 0.057494 -0.327399 12 6 0 -0.511995 -1.541763 0.449299 13 1 0 -0.857178 -1.876255 1.418240 14 1 0 -0.632677 -2.370311 -0.244668 15 6 0 -0.490223 1.532408 0.583623 16 1 0 -0.995277 1.353498 1.533883 17 1 0 -0.412266 2.626615 0.598196 18 8 0 -3.257459 0.030552 0.581200 19 8 0 -2.304458 0.020123 -1.745942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431251 0.000000 3 C 2.460348 1.419495 0.000000 4 C 2.787440 2.443222 1.437606 0.000000 5 C 2.414246 2.827836 2.467796 1.386676 0.000000 6 C 1.388705 2.457070 2.846696 2.415659 1.401579 7 H 1.088547 2.187352 3.446666 3.875484 3.394609 8 H 3.877552 3.436014 2.194553 1.090754 2.133219 9 H 3.401517 3.917275 3.451297 2.148091 1.089549 10 H 2.151189 3.442810 3.935595 3.402302 2.164338 11 S 4.354099 3.006803 2.953598 4.265748 5.274539 12 C 2.462029 1.458762 2.538731 3.813078 4.280361 13 H 3.104705 2.225628 3.203765 4.503302 4.975260 14 H 2.755145 2.181812 3.374313 4.521617 4.808763 15 C 3.835634 2.556037 1.460656 2.475455 3.764197 16 H 4.262553 2.938356 2.186324 3.296593 4.493292 17 H 4.689901 3.534369 2.233738 2.707506 4.087740 18 O 5.398525 4.022671 3.994766 5.364188 6.427099 19 O 4.838770 3.700033 3.659775 4.731311 5.642157 6 7 8 9 10 6 C 0.000000 7 H 2.139090 0.000000 8 H 3.393983 4.965161 0.000000 9 H 2.163711 4.291583 2.447683 0.000000 10 H 1.089120 2.460104 4.288597 2.494612 0.000000 11 S 5.317522 4.853128 4.721848 6.265561 6.331118 12 C 3.752565 2.656647 4.714170 5.368913 4.612482 13 H 4.403336 3.141686 5.375495 6.056109 5.206028 14 H 4.088781 2.613039 5.458139 5.869320 4.802298 15 C 4.300369 4.731699 2.676094 4.620403 5.388018 16 H 4.882055 5.042620 3.535014 5.376297 5.946093 17 H 4.907749 5.661143 2.447127 4.749913 5.972811 18 O 6.445169 5.803567 5.757379 7.429920 7.457405 19 O 5.699732 5.292666 5.126680 6.555760 6.647663 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.908245 1.081612 0.000000 14 H 2.864120 1.087496 1.749216 0.000000 15 C 2.400001 3.077181 3.528488 3.992190 0.000000 16 H 2.545045 3.129284 3.234772 4.142641 1.090910 17 H 3.236763 4.172229 4.598506 5.072305 1.097077 18 O 1.432783 3.166567 3.177719 3.651805 3.148519 19 O 1.427422 3.235969 3.962691 3.280678 3.317427 16 17 18 19 16 H 0.000000 17 H 1.684115 0.000000 18 O 2.788415 3.851618 0.000000 19 O 3.774797 3.983612 2.514738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036181 1.387217 -0.065390 2 6 0 0.796578 0.714557 -0.309090 3 6 0 0.760159 -0.704343 -0.290016 4 6 0 1.964880 -1.395458 0.081089 5 6 0 3.153746 -0.719533 0.310427 6 6 0 3.196746 0.678157 0.215372 7 1 0 2.075535 2.474871 -0.085318 8 1 0 1.959502 -2.482035 0.176298 9 1 0 4.054449 -1.277309 0.564862 10 1 0 4.132538 1.209460 0.383280 11 16 0 -2.073791 -0.026812 0.193121 12 6 0 -0.381284 1.553471 -0.501058 13 1 0 -0.678752 1.898020 -1.482223 14 1 0 -0.521020 2.379862 0.191905 15 6 0 -0.396000 -1.519930 -0.652824 16 1 0 -0.856136 -1.328802 -1.623303 17 1 0 -0.332571 -2.615029 -0.670547 18 8 0 -3.139678 0.020598 -0.763176 19 8 0 -2.290188 0.005042 1.603685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969441 0.5960212 0.5382790 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 330.0012241764 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006881 -0.003010 0.001533 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496625658698E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004096881 0.007790648 -0.009976251 2 6 -0.013574383 -0.010862614 0.003111955 3 6 -0.012648951 0.022697355 0.007946796 4 6 0.003032646 -0.005101336 -0.003288363 5 6 -0.008841492 0.015397717 0.000561357 6 6 -0.009054707 -0.015825399 0.001185224 7 1 -0.002415376 0.000184784 0.001374993 8 1 -0.002997615 -0.000802558 0.001416452 9 1 0.000312181 -0.000438302 0.000209341 10 1 0.000491371 0.000404349 0.001034562 11 16 0.056913877 -0.007258164 0.029658420 12 6 -0.016391878 0.034423986 -0.018721519 13 1 -0.007156749 0.015012723 -0.000852404 14 1 0.003115970 0.001650088 -0.000765005 15 6 0.000342431 -0.043976427 0.008483460 16 1 -0.002545851 -0.007044179 -0.001919787 17 1 -0.004621987 -0.009199031 -0.021832987 18 8 0.007094585 0.001739343 -0.001708968 19 8 0.004849046 0.001207018 0.004082726 ------------------------------------------------------------------- Cartesian Forces: Max 0.056913877 RMS 0.013864213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054418961 RMS 0.008579737 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01135 0.01490 0.01783 0.01889 Eigenvalues --- 0.02091 0.02099 0.02104 0.02113 0.02125 Eigenvalues --- 0.02136 0.03335 0.04481 0.05583 0.06456 Eigenvalues --- 0.06812 0.07867 0.08675 0.10268 0.13071 Eigenvalues --- 0.15682 0.15960 0.15995 0.15999 0.16000 Eigenvalues --- 0.16292 0.20933 0.21991 0.22179 0.23168 Eigenvalues --- 0.24548 0.26286 0.29511 0.31638 0.32507 Eigenvalues --- 0.32677 0.34774 0.34825 0.34855 0.34964 Eigenvalues --- 0.38078 0.38946 0.41650 0.43981 0.45164 Eigenvalues --- 0.45929 0.47135 0.94186 1.002311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.28877809D-02 EMin= 8.75481242D-03 Quartic linear search produced a step of 0.67483. Iteration 1 RMS(Cart)= 0.07647423 RMS(Int)= 0.02392859 Iteration 2 RMS(Cart)= 0.02133455 RMS(Int)= 0.00635377 Iteration 3 RMS(Cart)= 0.00133731 RMS(Int)= 0.00621723 Iteration 4 RMS(Cart)= 0.00000767 RMS(Int)= 0.00621722 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00621722 Iteration 1 RMS(Cart)= 0.00026037 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00007015 RMS(Int)= 0.00012148 Iteration 3 RMS(Cart)= 0.00001898 RMS(Int)= 0.00012736 Iteration 4 RMS(Cart)= 0.00000512 RMS(Int)= 0.00012912 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00012961 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70467 -0.00705 0.03195 -0.03857 -0.00660 2.69807 R2 2.62427 -0.00918 -0.00985 -0.01975 -0.02964 2.59463 R3 2.05706 -0.00020 -0.00012 -0.00061 -0.00073 2.05633 R4 2.68246 -0.00689 0.00583 -0.01362 -0.00640 2.67606 R5 2.75666 -0.02067 0.01259 -0.06842 -0.05510 2.70156 R6 2.71668 -0.00868 0.03292 -0.04406 -0.01105 2.70564 R7 2.76024 -0.03551 -0.04747 -0.10841 -0.15476 2.60548 R8 2.62044 -0.00916 -0.01189 -0.01903 -0.03096 2.58948 R9 2.06123 -0.00097 0.00035 -0.00353 -0.00318 2.05804 R10 2.64860 0.01193 0.00411 0.03232 0.03633 2.68493 R11 2.05895 0.00000 -0.00029 0.00021 -0.00008 2.05887 R12 2.05814 0.00010 -0.00044 0.00066 0.00022 2.05836 R13 4.56820 -0.05442 0.00000 0.00000 0.00000 4.56820 R14 4.53535 -0.03678 0.00000 0.00000 0.00000 4.53534 R15 4.80944 -0.01305 0.00043 0.06227 0.05651 4.86595 R16 2.70757 -0.00660 -0.01558 -0.00026 -0.01584 2.69173 R17 2.69744 -0.00461 -0.01042 -0.00019 -0.01061 2.68683 R18 2.04395 -0.00312 -0.02297 0.00217 -0.02079 2.02316 R19 2.05507 -0.00111 -0.01907 0.00760 -0.01146 2.04361 R20 2.06152 0.00256 -0.03472 0.02043 -0.01138 2.05014 R21 2.07318 -0.00979 -0.01688 -0.02762 -0.04449 2.02868 A1 2.11562 -0.00120 0.01586 -0.01326 0.00247 2.11809 A2 2.09184 -0.00206 -0.00350 -0.01645 -0.01996 2.07189 A3 2.07563 0.00326 -0.01239 0.02996 0.01757 2.09320 A4 2.08256 0.00068 -0.01547 0.00482 -0.01055 2.07201 A5 2.03918 0.00215 0.02136 -0.01027 0.01130 2.05049 A6 2.16024 -0.00300 -0.00666 0.00370 -0.00559 2.15465 A7 2.05162 0.00470 -0.00959 0.02582 0.01565 2.06727 A8 2.18353 -0.00512 -0.03153 -0.00432 -0.03791 2.14562 A9 2.04766 0.00048 0.04255 -0.02023 0.02142 2.06908 A10 2.12565 -0.00253 0.01370 -0.02112 -0.00741 2.11824 A11 2.09128 -0.00203 -0.00524 -0.01590 -0.02130 2.06998 A12 2.06618 0.00455 -0.00850 0.03691 0.02828 2.09446 A13 2.09575 -0.00116 -0.00370 -0.00009 -0.00396 2.09180 A14 2.09189 0.00113 0.00284 0.00353 0.00645 2.09835 A15 2.09554 0.00004 0.00087 -0.00344 -0.00250 2.09304 A16 2.09122 -0.00066 -0.00229 0.00325 0.00075 2.09197 A17 2.09457 0.00079 0.00172 0.00157 0.00338 2.09795 A18 2.09714 -0.00013 0.00048 -0.00457 -0.00401 2.09314 A19 1.38577 0.00045 -0.02864 -0.03360 -0.06221 1.32356 A20 1.36382 -0.00350 -0.03500 -0.02627 -0.07513 1.28869 A21 1.88342 -0.00309 -0.00857 0.00955 -0.00173 1.88169 A22 1.95554 0.00132 0.00212 0.00112 0.00364 1.95918 A23 1.88115 -0.00165 -0.01274 -0.00701 -0.01977 1.86137 A24 2.05802 -0.00176 -0.00068 -0.00299 -0.00601 2.05202 A25 1.46711 -0.00289 -0.00462 -0.00789 -0.00850 1.45860 A26 2.48035 0.00152 -0.00221 -0.00225 -0.00355 2.47680 A27 2.14843 0.00336 0.02729 0.01590 0.04370 2.19213 A28 1.72297 0.00226 0.00962 -0.00767 0.00223 1.72520 A29 2.12308 0.00321 0.01975 0.01071 0.02562 2.14870 A30 2.04531 -0.00334 -0.00994 -0.01034 -0.01969 2.02562 A31 1.85061 -0.00759 -0.04540 -0.06681 -0.11200 1.73861 A32 1.79652 -0.00100 -0.01980 0.01326 -0.00617 1.79036 A33 1.87615 0.00428 0.02872 0.04314 0.06892 1.94507 A34 1.68949 0.00173 0.03009 0.00549 0.03619 1.72568 A35 2.04542 -0.00387 0.01505 0.04000 0.02150 2.06692 A36 2.11252 -0.00055 0.19387 -0.08122 0.09372 2.20624 A37 1.75677 0.00508 0.02161 0.13342 0.11093 1.86769 A38 3.80201 0.00117 0.22396 -0.07573 0.12992 3.93193 A39 2.59805 -0.01495 -0.21005 -0.20532 -0.42168 2.17637 D1 -0.02267 -0.00011 -0.00220 0.01682 0.01482 -0.00785 D2 3.06827 -0.00375 -0.02892 -0.01982 -0.04828 3.01999 D3 3.13364 0.00002 0.00032 -0.00392 -0.00353 3.13010 D4 -0.05861 -0.00362 -0.02640 -0.04056 -0.06663 -0.12524 D5 -0.03976 -0.00090 -0.01046 -0.01275 -0.02358 -0.06334 D6 3.12592 -0.00068 -0.00555 -0.02442 -0.03029 3.09563 D7 3.08725 -0.00108 -0.01290 0.00742 -0.00531 3.08193 D8 -0.03026 -0.00086 -0.00799 -0.00425 -0.01202 -0.04228 D9 0.08387 0.00193 0.01690 -0.00187 0.01520 0.09906 D10 -3.02742 -0.00030 -0.01733 -0.05268 -0.06900 -3.09642 D11 -3.00335 0.00567 0.04540 0.03787 0.08181 -2.92154 D12 0.16855 0.00344 0.01118 -0.01293 -0.00239 0.16616 D13 -2.69713 0.00457 0.04218 0.08288 0.12358 -2.57355 D14 1.57882 0.01098 0.08280 0.16795 0.25185 1.83067 D15 -0.78650 0.00360 0.02120 0.09032 0.11104 -0.67546 D16 0.39133 0.00088 0.01410 0.04447 0.05712 0.44845 D17 -1.61590 0.00728 0.05472 0.12953 0.18538 -1.43052 D18 2.30196 -0.00010 -0.00688 0.05191 0.04457 2.34654 D19 -0.08821 -0.00213 -0.02182 -0.01322 -0.03601 -0.12423 D20 3.06662 -0.00074 -0.01047 -0.00318 -0.01523 3.05138 D21 3.02547 -0.00018 0.00653 0.03376 0.04338 3.06885 D22 -0.10289 0.00121 0.01789 0.04381 0.06416 -0.03872 D23 -0.60681 -0.00337 -0.03199 -0.02816 -0.05979 -0.66660 D24 0.92301 0.00840 -0.00898 0.01078 -0.00207 0.92094 D25 3.07833 0.01159 0.17806 0.17716 0.36189 -2.84297 D26 2.56503 -0.00566 -0.06412 -0.07958 -0.14398 2.42105 D27 -2.18834 0.00611 -0.04112 -0.04065 -0.08626 -2.27459 D28 -0.03302 0.00930 0.14593 0.12574 0.27770 0.24468 D29 0.02793 0.00088 0.00972 0.01641 0.02672 0.05464 D30 -3.11384 0.00113 0.01168 0.01328 0.02513 -3.08870 D31 -3.12672 -0.00054 -0.00148 0.00612 0.00528 -3.12144 D32 0.01470 -0.00029 0.00048 0.00300 0.00370 0.01840 D33 0.03718 0.00057 0.00664 -0.00355 0.00290 0.04008 D34 -3.12854 0.00036 0.00174 0.00822 0.00969 -3.11884 D35 -3.10424 0.00032 0.00467 -0.00042 0.00448 -3.09976 D36 0.01323 0.00011 -0.00023 0.01135 0.01127 0.02450 D37 -0.50992 -0.00223 -0.01817 -0.03103 -0.04632 -0.55624 D38 1.69978 -0.00065 -0.00994 -0.04972 -0.05776 1.64202 D39 -2.61532 0.00086 -0.00474 -0.02136 -0.02411 -2.63943 D40 -0.95918 -0.00452 -0.01263 -0.03390 -0.04566 -1.00484 D41 1.25052 -0.00294 -0.00440 -0.05258 -0.05710 1.19342 D42 -3.06458 -0.00143 0.00080 -0.02423 -0.02345 -3.08802 D43 -2.34999 -0.00094 0.00311 -0.01310 -0.00838 -2.35837 D44 -0.14029 0.00064 0.01135 -0.03178 -0.01982 -0.16011 D45 1.82780 0.00215 0.01654 -0.00343 0.01383 1.84163 D46 1.51434 -0.00398 -0.02941 -0.04634 -0.07457 1.43977 D47 -2.55914 -0.00240 -0.02117 -0.06503 -0.08601 -2.64515 D48 -0.59105 -0.00089 -0.01598 -0.03667 -0.05236 -0.64341 D49 0.56163 0.00603 0.03514 0.03324 0.07015 0.63178 D50 2.40434 0.00306 0.01855 0.03462 0.05488 2.45922 D51 -1.34860 0.00429 0.04721 0.04860 0.09564 -1.25296 Item Value Threshold Converged? Maximum Force 0.031910 0.000450 NO RMS Force 0.005353 0.000300 NO Maximum Displacement 0.339393 0.001800 NO RMS Displacement 0.091522 0.001200 NO Predicted change in Energy=-2.076523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914561 -1.410477 0.111415 2 6 0 0.693678 -0.723155 0.386245 3 6 0 0.694214 0.692948 0.381962 4 6 0 1.888654 1.373268 -0.018559 5 6 0 3.053765 0.691005 -0.252511 6 6 0 3.073276 -0.726828 -0.162781 7 1 0 1.916473 -2.498547 0.125421 8 1 0 1.866363 2.458667 -0.105075 9 1 0 3.964180 1.231943 -0.508542 10 1 0 4.003487 -1.269028 -0.327603 11 16 0 -2.086985 0.078491 -0.372570 12 6 0 -0.493206 -1.510393 0.510084 13 1 0 -0.957052 -1.725154 1.450789 14 1 0 -0.585407 -2.341905 -0.175173 15 6 0 -0.421322 1.443907 0.686302 16 1 0 -0.940711 1.243176 1.617386 17 1 0 -0.571040 2.482754 0.460799 18 8 0 -3.222667 0.079864 0.487167 19 8 0 -2.124859 0.070137 -1.793847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427760 0.000000 3 C 2.446801 1.416109 0.000000 4 C 2.786898 2.446798 1.431761 0.000000 5 C 2.417944 2.824512 2.443366 1.370292 0.000000 6 C 1.373019 2.442116 2.823551 2.415478 1.420803 7 H 1.088162 2.171468 3.427152 3.874592 3.407273 8 H 3.875496 3.426452 2.174604 1.089070 2.134547 9 H 3.401128 3.913979 3.431645 2.137257 1.089506 10 H 2.139242 3.429634 3.912047 3.398493 2.179298 11 S 4.296933 2.991742 2.946514 4.196126 5.178503 12 C 2.442593 1.429606 2.506211 3.777330 4.243667 13 H 3.184196 2.205032 3.117096 4.456147 4.982540 14 H 2.683194 2.138130 3.340383 4.466320 4.737942 15 C 3.732874 2.455486 1.378761 2.416155 3.677561 16 H 4.178804 2.837850 2.121793 3.270863 4.444912 17 H 4.632228 3.447162 2.193284 2.740591 4.105897 18 O 5.362221 3.999097 3.965967 5.296626 6.349347 19 O 4.705226 3.650516 3.615137 4.578000 5.438689 6 7 8 9 10 6 C 0.000000 7 H 2.135472 0.000000 8 H 3.406956 4.962823 0.000000 9 H 2.179460 4.302507 2.463428 0.000000 10 H 1.089238 2.464259 4.302619 2.507816 0.000000 11 S 5.226934 4.787149 4.622310 6.161618 6.237923 12 C 3.713020 2.632673 4.658264 5.331632 4.580417 13 H 4.454639 3.257589 5.281737 6.066459 5.289393 14 H 3.999323 2.524737 5.390879 5.795021 4.715108 15 C 4.200624 4.617663 2.624788 4.550297 5.288378 16 H 4.812692 4.938619 3.510549 5.345807 5.877010 17 H 4.896051 5.577954 2.502344 4.803371 5.968563 18 O 6.380602 5.761061 5.648688 7.346393 7.395989 19 O 5.506009 5.158885 4.948422 6.330735 6.442038 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.802592 1.070608 0.000000 14 H 2.855175 1.081429 1.778273 0.000000 15 C 2.400000 2.960423 3.303694 3.886056 0.000000 16 H 2.574948 3.001420 2.973046 4.023967 1.084885 17 H 2.961937 3.994210 4.339997 4.866416 1.073532 18 O 1.424402 3.159018 3.052813 3.641264 3.122147 19 O 1.421807 3.235500 3.887738 3.287547 3.307631 16 17 18 19 16 H 0.000000 17 H 1.735195 0.000000 18 O 2.799644 3.578505 0.000000 19 O 3.796675 3.649453 2.531463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007462 1.379866 -0.042047 2 6 0 0.786867 0.723338 -0.385000 3 6 0 0.756702 -0.692368 -0.400212 4 6 0 1.915332 -1.404048 0.048146 5 6 0 3.082113 -0.750821 0.347508 6 6 0 3.136488 0.667258 0.278375 7 1 0 2.033481 2.467717 -0.040947 8 1 0 1.865496 -2.489699 0.118517 9 1 0 3.967147 -1.315028 0.639755 10 1 0 4.069046 1.186556 0.495412 11 16 0 -2.044013 -0.026037 0.227436 12 6 0 -0.375367 1.538214 -0.555187 13 1 0 -0.788201 1.775158 -1.514159 14 1 0 -0.482845 2.362781 0.136208 15 6 0 -0.358630 -1.414472 -0.768424 16 1 0 -0.827700 -1.190445 -1.720664 17 1 0 -0.541469 -2.452529 -0.564759 18 8 0 -3.136323 0.008711 -0.686114 19 8 0 -2.150747 -0.034927 1.645203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1924287 0.6132516 0.5593931 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 332.5174130787 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008617 -0.003758 0.000943 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301334860087E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 1.0009 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 0.010578483 -0.001653430 -0.010784871 2 6 -0.017010782 -0.017324959 0.003522789 3 6 0.010368784 0.001811392 -0.001877307 4 6 0.012832102 0.003125880 -0.006727683 5 6 -0.000946871 0.007246704 -0.000202964 6 6 -0.001930324 -0.007775048 -0.000106564 7 1 -0.000591814 -0.001176138 0.001141078 8 1 -0.000754368 0.000894020 0.000704830 9 1 0.000778375 -0.001470541 -0.000007495 10 1 0.000933475 0.001373738 0.000351272 11 16 0.047052440 -0.008249633 0.027350836 12 6 -0.008392437 0.024271184 -0.015863142 13 1 -0.008963556 0.011486542 0.000638604 14 1 0.001211228 -0.004722393 0.001267369 15 6 -0.044320193 -0.006424766 0.007617057 16 1 -0.006700627 -0.004924982 0.001096097 17 1 0.003828744 0.002026443 -0.008625212 18 8 -0.000251032 0.000626708 0.001146385 19 8 0.002278371 0.000859279 -0.000641079 ------------------------------------------------------------------- Cartesian Forces: Max 0.047052440 RMS 0.011629950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033529496 RMS 0.005740636 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.95D-02 DEPred=-2.08D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 8.4853D-01 2.5709D+00 Trust test= 9.40D-01 RLast= 8.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01176 0.01562 0.01755 0.01967 Eigenvalues --- 0.02091 0.02099 0.02106 0.02113 0.02128 Eigenvalues --- 0.02132 0.02484 0.04382 0.05099 0.06332 Eigenvalues --- 0.06729 0.07412 0.09064 0.09638 0.13640 Eigenvalues --- 0.15760 0.15916 0.15998 0.15999 0.16070 Eigenvalues --- 0.16232 0.20426 0.21974 0.22189 0.22845 Eigenvalues --- 0.24375 0.26811 0.31509 0.32182 0.32656 Eigenvalues --- 0.33344 0.34785 0.34825 0.34855 0.34976 Eigenvalues --- 0.37321 0.40786 0.41712 0.44016 0.45003 Eigenvalues --- 0.45928 0.53015 0.94194 1.002311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34797233D-02 EMin= 8.30230873D-03 Quartic linear search produced a step of 0.19119. Iteration 1 RMS(Cart)= 0.08004565 RMS(Int)= 0.00644295 Iteration 2 RMS(Cart)= 0.00683575 RMS(Int)= 0.00191910 Iteration 3 RMS(Cart)= 0.00007590 RMS(Int)= 0.00191737 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00191737 Iteration 1 RMS(Cart)= 0.00007610 RMS(Int)= 0.00003228 Iteration 2 RMS(Cart)= 0.00002069 RMS(Int)= 0.00003530 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00003704 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003756 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69807 0.01085 -0.00126 0.02216 0.02087 2.71894 R2 2.59463 -0.00055 -0.00567 -0.00499 -0.01060 2.58403 R3 2.05633 0.00119 -0.00014 0.00336 0.00322 2.05955 R4 2.67606 0.00955 -0.00122 0.03318 0.03252 2.70858 R5 2.70156 -0.00963 -0.01053 -0.02968 -0.03982 2.66174 R6 2.70564 0.01290 -0.00211 0.02733 0.02519 2.73083 R7 2.60548 0.02077 -0.02959 0.06746 0.03825 2.64373 R8 2.58948 0.00023 -0.00592 -0.00279 -0.00869 2.58079 R9 2.05804 0.00085 -0.00061 0.00211 0.00150 2.05955 R10 2.68493 0.00678 0.00695 0.01709 0.02411 2.70904 R11 2.05887 -0.00008 -0.00002 -0.00022 -0.00024 2.05863 R12 2.05836 0.00006 0.00004 0.00021 0.00026 2.05862 R13 4.56820 -0.03353 0.00000 0.00000 0.00000 4.56820 R14 4.53534 -0.02304 0.00000 0.00000 0.00000 4.53534 R15 4.86595 -0.00871 0.01080 -0.04995 -0.03914 4.82680 R16 2.69173 0.00089 -0.00303 -0.00017 -0.00320 2.68854 R17 2.68683 0.00058 -0.00203 -0.00017 -0.00220 2.68463 R18 2.02316 0.00214 -0.00398 0.00527 0.00130 2.02445 R19 2.04361 0.00272 -0.00219 0.00792 0.00573 2.04934 R20 2.05014 0.00478 -0.00218 0.01484 0.01302 2.06315 R21 2.02868 0.00324 -0.00851 0.00620 -0.00231 2.02637 A1 2.11809 0.00013 0.00047 0.00053 0.00079 2.11888 A2 2.07189 -0.00092 -0.00382 -0.00740 -0.01127 2.06062 A3 2.09320 0.00079 0.00336 0.00680 0.01010 2.10330 A4 2.07201 -0.00155 -0.00202 -0.00439 -0.00634 2.06567 A5 2.05049 0.00371 0.00216 0.01242 0.01523 2.06572 A6 2.15465 -0.00246 -0.00107 -0.01160 -0.01469 2.13996 A7 2.06727 -0.00129 0.00299 -0.00448 -0.00170 2.06556 A8 2.14562 -0.00708 -0.00725 -0.01962 -0.02885 2.11677 A9 2.06908 0.00830 0.00410 0.02200 0.02603 2.09511 A10 2.11824 -0.00080 -0.00142 -0.00148 -0.00295 2.11529 A11 2.06998 -0.00056 -0.00407 -0.00747 -0.01156 2.05842 A12 2.09446 0.00134 0.00541 0.00884 0.01426 2.10872 A13 2.09180 0.00153 -0.00076 0.00430 0.00354 2.09534 A14 2.09835 0.00094 0.00123 0.00855 0.00978 2.10813 A15 2.09304 -0.00247 -0.00048 -0.01286 -0.01334 2.07970 A16 2.09197 0.00187 0.00014 0.00531 0.00545 2.09742 A17 2.09795 0.00070 0.00065 0.00758 0.00820 2.10615 A18 2.09314 -0.00257 -0.00077 -0.01274 -0.01353 2.07960 A19 1.32356 0.00818 -0.01189 -0.00546 -0.01922 1.30434 A20 1.28869 0.00599 -0.01436 -0.01116 -0.03047 1.25823 A21 1.88169 -0.00117 -0.00033 0.00418 0.00364 1.88533 A22 1.95918 -0.00139 0.00070 -0.00023 0.00042 1.95960 A23 1.86137 -0.00329 -0.00378 -0.01050 -0.01395 1.84742 A24 2.05202 -0.00113 -0.00115 -0.00471 -0.00592 2.04610 A25 1.45860 -0.00445 -0.00163 -0.01411 -0.01387 1.44473 A26 2.47680 0.00096 -0.00068 0.00419 0.00360 2.48039 A27 2.19213 0.00144 0.00836 0.01062 0.01898 2.21111 A28 1.72520 0.00392 0.00043 -0.00938 -0.00999 1.71521 A29 2.14870 0.00466 0.00490 0.02544 0.02551 2.17421 A30 2.02562 -0.00432 -0.00376 -0.00147 -0.00550 2.02012 A31 1.73861 -0.00921 -0.02141 -0.08896 -0.10947 1.62914 A32 1.79036 0.00133 -0.00118 0.01706 0.01697 1.80733 A33 1.94507 0.00202 0.01318 0.02582 0.03728 1.98235 A34 1.72568 -0.00493 0.00692 -0.03082 -0.02400 1.70169 A35 2.06692 -0.00141 0.00411 0.04806 0.04294 2.10986 A36 2.20624 -0.00330 0.01792 -0.03862 -0.02647 2.17978 A37 1.86769 0.00372 0.02121 0.06034 0.06916 1.93685 A38 3.93193 -0.00823 0.02484 -0.06944 -0.05046 3.88146 A39 2.17637 -0.00268 -0.08062 -0.11918 -0.20030 1.97607 D1 -0.00785 0.00029 0.00283 0.01949 0.02262 0.01477 D2 3.01999 -0.00266 -0.00923 -0.01470 -0.02397 2.99602 D3 3.13010 0.00013 -0.00068 -0.00292 -0.00334 3.12676 D4 -0.12524 -0.00282 -0.01274 -0.03711 -0.04993 -0.17517 D5 -0.06334 -0.00074 -0.00451 -0.01110 -0.01595 -0.07929 D6 3.09563 -0.00054 -0.00579 -0.02123 -0.02737 3.06826 D7 3.08193 -0.00057 -0.00102 0.01161 0.01068 3.09261 D8 -0.04228 -0.00037 -0.00230 0.00148 -0.00074 -0.04302 D9 0.09906 0.00038 0.00291 -0.01228 -0.00938 0.08969 D10 -3.09642 -0.00066 -0.01319 -0.05798 -0.07045 3.11631 D11 -2.92154 0.00309 0.01564 0.02239 0.03721 -2.88433 D12 0.16616 0.00204 -0.00046 -0.02331 -0.02387 0.14229 D13 -2.57355 0.00191 0.02363 0.10794 0.13022 -2.44333 D14 1.83067 0.00882 0.04815 0.21660 0.26575 2.09642 D15 -0.67546 0.00426 0.02123 0.12192 0.14243 -0.53302 D16 0.44845 -0.00110 0.01092 0.07261 0.08224 0.53069 D17 -1.43052 0.00581 0.03544 0.18127 0.21777 -1.21275 D18 2.34654 0.00125 0.00852 0.08659 0.09445 2.44099 D19 -0.12423 -0.00091 -0.00689 -0.00360 -0.01075 -0.13498 D20 3.05138 -0.00026 -0.00291 0.00000 -0.00353 3.04785 D21 3.06885 0.00056 0.00829 0.04133 0.05125 3.12010 D22 -0.03872 0.00121 0.01227 0.04494 0.05848 0.01975 D23 -0.66660 0.00033 -0.01143 -0.04151 -0.05174 -0.71835 D24 0.92094 0.00371 -0.00040 -0.08370 -0.08571 0.83523 D25 -2.84297 0.00302 0.06919 0.07768 0.14855 -2.69442 D26 2.42105 -0.00099 -0.02753 -0.08803 -0.11469 2.30635 D27 -2.27459 0.00238 -0.01649 -0.13022 -0.14866 -2.42325 D28 0.24468 0.00169 0.05309 0.03115 0.08560 0.33028 D29 0.05464 0.00069 0.00511 0.01293 0.01840 0.07305 D30 -3.08870 0.00063 0.00481 0.00859 0.01340 -3.07530 D31 -3.12144 0.00000 0.00101 0.00896 0.01046 -3.11097 D32 0.01840 -0.00006 0.00071 0.00462 0.00547 0.02386 D33 0.04008 0.00024 0.00055 -0.00509 -0.00468 0.03540 D34 -3.11884 0.00007 0.00185 0.00521 0.00678 -3.11206 D35 -3.09976 0.00030 0.00086 -0.00079 0.00021 -3.09954 D36 0.02450 0.00013 0.00216 0.00952 0.01168 0.03618 D37 -0.55624 -0.00520 -0.00886 -0.07879 -0.08761 -0.64386 D38 1.64202 -0.00189 -0.01104 -0.08283 -0.09279 1.54923 D39 -2.63943 -0.00233 -0.00461 -0.07919 -0.08336 -2.72279 D40 -1.00484 -0.00629 -0.00873 -0.08697 -0.09606 -1.10090 D41 1.19342 -0.00298 -0.01092 -0.09101 -0.10123 1.09219 D42 -3.08802 -0.00342 -0.00448 -0.08737 -0.09181 3.10335 D43 -2.35837 -0.00412 -0.00160 -0.06534 -0.06675 -2.42511 D44 -0.16011 -0.00081 -0.00379 -0.06938 -0.07192 -0.23203 D45 1.84163 -0.00125 0.00264 -0.06574 -0.06250 1.77914 D46 1.43977 -0.00355 -0.01426 -0.08570 -0.10045 1.33932 D47 -2.64515 -0.00024 -0.01644 -0.08974 -0.10562 -2.75077 D48 -0.64341 -0.00069 -0.01001 -0.08610 -0.09620 -0.73961 D49 0.63178 0.00248 0.01341 0.05841 0.07129 0.70307 D50 2.45922 0.00382 0.01049 0.06343 0.07340 2.53262 D51 -1.25296 0.00013 0.01829 0.06077 0.07901 -1.17395 Item Value Threshold Converged? Maximum Force 0.022845 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.386295 0.001800 NO RMS Displacement 0.083016 0.001200 NO Predicted change in Energy=-9.718663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912223 -1.422915 0.080299 2 6 0 0.703150 -0.736963 0.451465 3 6 0 0.711049 0.696248 0.467238 4 6 0 1.895437 1.381061 0.001894 5 6 0 3.038298 0.695130 -0.295569 6 6 0 3.052445 -0.737076 -0.234865 7 1 0 1.905085 -2.512752 0.083532 8 1 0 1.862553 2.468207 -0.067662 9 1 0 3.945634 1.223014 -0.586815 10 1 0 3.979418 -1.268129 -0.448023 11 16 0 -2.013468 0.079032 -0.421414 12 6 0 -0.478435 -1.491122 0.589551 13 1 0 -1.050361 -1.565136 1.492378 14 1 0 -0.555384 -2.366644 -0.045743 15 6 0 -0.438507 1.425524 0.789558 16 1 0 -1.034343 1.172824 1.668814 17 1 0 -0.641455 2.426584 0.463150 18 8 0 -3.207494 0.087410 0.352111 19 8 0 -1.920441 0.086376 -1.838990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438802 0.000000 3 C 2.466453 1.433319 0.000000 4 C 2.805122 2.471779 1.445092 0.000000 5 C 2.428051 2.839343 2.449074 1.365693 0.000000 6 C 1.367410 2.447496 2.833637 2.425124 1.433561 7 H 1.089865 2.175649 3.445378 3.894681 3.423214 8 H 3.894251 3.447728 2.179890 1.089865 2.139655 9 H 3.403049 3.928517 3.442536 2.138894 1.089379 10 H 2.139248 3.438772 3.921571 3.400532 2.182507 11 S 4.233038 2.967790 2.931493 4.141740 5.090752 12 C 2.445247 1.408533 2.492873 3.772273 4.234447 13 H 3.284980 2.200947 3.044229 4.424855 5.002268 14 H 2.644918 2.118249 3.353849 4.478179 4.727728 15 C 3.760662 2.468610 1.399004 2.463673 3.714720 16 H 4.235976 2.854489 2.171935 3.377217 4.546800 17 H 4.635352 3.437460 2.196212 2.782390 4.136927 18 O 5.344760 3.997824 3.967230 5.275991 6.308623 19 O 4.544330 3.578728 3.551812 4.430122 5.228940 6 7 8 9 10 6 C 0.000000 7 H 2.137952 0.000000 8 H 3.423104 4.983435 0.000000 9 H 2.182569 4.309194 2.481785 0.000000 10 H 1.089373 2.476792 4.311149 2.495235 0.000000 11 S 5.134619 4.725185 4.566929 6.070169 6.142495 12 C 3.703425 2.642149 4.646336 5.321913 4.582439 13 H 4.527921 3.408443 5.214082 6.087429 5.399264 14 H 3.963292 2.468190 5.405801 5.782522 4.683268 15 C 4.232378 4.636908 2.667750 4.599577 5.320285 16 H 4.896279 4.973613 3.617371 5.467226 5.964650 17 H 4.913335 5.570100 2.559990 4.857200 5.986118 18 O 6.341226 5.742076 5.616919 7.303316 7.357269 19 O 5.289695 5.008612 4.808509 6.104975 6.211104 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.700641 1.071295 0.000000 14 H 2.872015 1.084462 1.803672 0.000000 15 C 2.399999 2.923768 3.132470 3.884833 0.000000 16 H 2.554235 2.927533 2.743685 3.961936 1.091773 17 H 2.859349 3.923133 4.142504 4.820935 1.072311 18 O 1.422711 3.161630 2.946920 3.635155 3.106316 19 O 1.420644 3.235072 3.818709 3.331129 3.301319 16 17 18 19 16 H 0.000000 17 H 1.783227 0.000000 18 O 2.763044 3.473992 0.000000 19 O 3.777595 3.523099 2.541148 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 1.980397 1.385533 -0.035240 2 6 0 0.773759 0.732269 -0.468165 3 6 0 0.745914 -0.700602 -0.490744 4 6 0 1.888407 -1.417364 0.028152 5 6 0 3.032522 -0.762140 0.384243 6 6 0 3.086079 0.669449 0.331504 7 1 0 2.001183 2.475199 -0.033334 8 1 0 1.824498 -2.503562 0.090559 9 1 0 3.910858 -1.314251 0.716575 10 1 0 4.014794 1.175710 0.592122 11 16 0 -2.002047 -0.016986 0.267562 12 6 0 -0.380107 1.517042 -0.659708 13 1 0 -0.905312 1.609137 -1.588875 14 1 0 -0.465584 2.391840 -0.024507 15 6 0 -0.404778 -1.398889 -0.872206 16 1 0 -0.950455 -1.127644 -1.778094 17 1 0 -0.648811 -2.395635 -0.561085 18 8 0 -3.156807 0.008232 -0.563101 19 8 0 -1.978389 -0.032082 1.687929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1350836 0.6270186 0.5760496 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 333.1094819767 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001188 -0.007093 0.001197 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195114230687E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0006 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 0.009873782 0.000613868 -0.008016789 2 6 -0.013828775 -0.006085589 0.001790944 3 6 -0.011372852 0.012028002 0.004897525 4 6 0.004876119 -0.000736620 -0.002622614 5 6 -0.003060006 0.004016977 0.000224682 6 6 -0.003066162 -0.004516266 0.000860820 7 1 -0.000178503 -0.000152009 0.000561400 8 1 -0.000319434 -0.000054504 0.000717394 9 1 0.000288693 -0.001070266 -0.000160495 10 1 0.000393850 0.001066024 -0.000337885 11 16 0.032106107 -0.006068932 0.020920123 12 6 -0.001332047 0.014729214 -0.012852016 13 1 -0.006907596 0.008881989 -0.001188276 14 1 -0.000679123 -0.005103772 0.004424916 15 6 -0.012931540 -0.019860894 -0.004875524 16 1 0.000137622 -0.002386943 -0.003343515 17 1 0.006081248 0.003999658 -0.001125301 18 8 -0.001952463 0.000017840 0.001888059 19 8 0.001871080 0.000682223 -0.001763447 ------------------------------------------------------------------- Cartesian Forces: Max 0.032106107 RMS 0.007854919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023759659 RMS 0.003737943 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.06D-02 DEPred=-9.72D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.4270D+00 2.0220D+00 Trust test= 1.09D+00 RLast= 6.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.01236 0.01611 0.01755 0.02056 Eigenvalues --- 0.02091 0.02103 0.02112 0.02113 0.02131 Eigenvalues --- 0.02139 0.02836 0.03748 0.05164 0.06190 Eigenvalues --- 0.06817 0.07172 0.08760 0.09266 0.13839 Eigenvalues --- 0.15467 0.15932 0.15990 0.16000 0.16077 Eigenvalues --- 0.16346 0.20237 0.21949 0.22285 0.22413 Eigenvalues --- 0.24101 0.27246 0.31524 0.32383 0.32656 Eigenvalues --- 0.34761 0.34823 0.34855 0.34920 0.35377 Eigenvalues --- 0.37280 0.40993 0.42539 0.43972 0.44872 Eigenvalues --- 0.46360 0.58818 0.94270 1.002541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16388767D-02 EMin= 5.21361711D-03 Quartic linear search produced a step of 0.87695. Iteration 1 RMS(Cart)= 0.11993216 RMS(Int)= 0.03026507 Iteration 2 RMS(Cart)= 0.03187745 RMS(Int)= 0.00411790 Iteration 3 RMS(Cart)= 0.00188982 RMS(Int)= 0.00358932 Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00358932 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00358932 Iteration 1 RMS(Cart)= 0.00021777 RMS(Int)= 0.00008842 Iteration 2 RMS(Cart)= 0.00005636 RMS(Int)= 0.00009648 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00010109 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00010249 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00010289 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71894 0.00803 0.01830 0.03371 0.05157 2.77052 R2 2.58403 -0.00349 -0.00930 -0.01727 -0.02629 2.55774 R3 2.05955 0.00015 0.00282 0.00042 0.00324 2.06279 R4 2.70858 0.00334 0.02852 0.02028 0.04898 2.75756 R5 2.66174 -0.00761 -0.03492 -0.02592 -0.06208 2.59966 R6 2.73083 0.00249 0.02209 0.01630 0.03819 2.76902 R7 2.64373 -0.01261 0.03355 -0.08378 -0.04797 2.59576 R8 2.58079 -0.00267 -0.00762 -0.01653 -0.02371 2.55707 R9 2.05955 -0.00009 0.00132 -0.00069 0.00062 2.06017 R10 2.70904 0.00174 0.02114 0.00889 0.03074 2.73978 R11 2.05863 -0.00024 -0.00021 -0.00103 -0.00124 2.05738 R12 2.05862 -0.00012 0.00022 -0.00059 -0.00036 2.05825 R13 4.56820 -0.02376 0.00000 0.00000 0.00000 4.56820 R14 4.53534 -0.01547 0.00000 0.00000 0.00000 4.53534 R15 4.82680 -0.00557 -0.03432 -0.04648 -0.07957 4.74724 R16 2.68854 0.00267 -0.00280 -0.00264 -0.00544 2.68310 R17 2.68463 0.00189 -0.00193 -0.00174 -0.00367 2.68096 R18 2.02445 0.00207 0.00114 -0.00093 0.00020 2.02466 R19 2.04934 0.00158 0.00503 -0.00079 0.00423 2.05357 R20 2.06315 -0.00152 0.01141 -0.02534 -0.01229 2.05086 R21 2.02637 0.00293 -0.00202 0.00206 0.00004 2.02641 A1 2.11888 0.00003 0.00069 0.00866 0.00804 2.12692 A2 2.06062 -0.00036 -0.00988 -0.00719 -0.01670 2.04392 A3 2.10330 0.00034 0.00886 -0.00154 0.00771 2.11101 A4 2.06567 -0.00187 -0.00556 -0.01478 -0.01881 2.04686 A5 2.06572 0.00285 0.01336 0.02070 0.03921 2.10493 A6 2.13996 -0.00109 -0.01288 -0.00726 -0.02877 2.11118 A7 2.06556 -0.00052 -0.00149 -0.00332 -0.00532 2.06024 A8 2.11677 0.00014 -0.02530 -0.00527 -0.03557 2.08119 A9 2.09511 0.00039 0.02282 0.00678 0.03119 2.12629 A10 2.11529 0.00058 -0.00258 0.00848 0.00538 2.12067 A11 2.05842 -0.00083 -0.01014 -0.01012 -0.02003 2.03839 A12 2.10872 0.00024 0.01250 0.00198 0.01478 2.12350 A13 2.09534 0.00120 0.00311 0.00211 0.00546 2.10080 A14 2.10813 0.00052 0.00858 0.00857 0.01702 2.12515 A15 2.07970 -0.00172 -0.01170 -0.01068 -0.02252 2.05718 A16 2.09742 0.00057 0.00478 0.00116 0.00593 2.10335 A17 2.10615 0.00091 0.00719 0.00953 0.01667 2.12282 A18 2.07960 -0.00149 -0.01187 -0.01069 -0.02260 2.05700 A19 1.30434 0.00400 -0.01685 -0.01913 -0.04325 1.26109 A20 1.25823 0.00182 -0.02672 -0.04809 -0.08254 1.17569 A21 1.88533 -0.00160 0.00319 -0.00337 -0.00103 1.88430 A22 1.95960 -0.00009 0.00037 0.00108 0.00212 1.96172 A23 1.84742 -0.00195 -0.01223 -0.01790 -0.02862 1.81880 A24 2.04610 -0.00050 -0.00519 -0.00149 -0.00559 2.04051 A25 1.44473 -0.00162 -0.01217 -0.00400 -0.01188 1.43285 A26 2.48039 0.00006 0.00315 0.00329 0.00325 2.48364 A27 2.21111 0.00117 0.01665 0.02205 0.03815 2.24927 A28 1.71521 -0.00210 -0.00876 -0.03519 -0.04803 1.66719 A29 2.17421 0.00185 0.02237 0.01851 0.01689 2.19110 A30 2.02012 0.00027 -0.00482 0.02247 0.01714 2.03726 A31 1.62914 -0.00384 -0.09600 -0.10502 -0.19737 1.43178 A32 1.80733 0.00233 0.01488 0.03230 0.05069 1.85802 A33 1.98235 -0.00020 0.03269 0.01369 0.04210 2.02445 A34 1.70169 -0.00357 -0.02105 -0.01932 -0.04346 1.65823 A35 2.10986 -0.00188 0.03766 -0.00831 0.02200 2.13186 A36 2.17978 -0.00279 -0.02321 -0.01549 -0.04308 2.13670 A37 1.93685 0.00301 0.06065 0.00985 0.05840 1.99525 A38 3.88146 -0.00636 -0.04426 -0.03481 -0.08654 3.79493 A39 1.97607 0.00173 -0.17565 0.07920 -0.09527 1.88080 D1 0.01477 -0.00047 0.01983 0.00238 0.02302 0.03779 D2 2.99602 -0.00133 -0.02102 -0.00731 -0.02924 2.96678 D3 3.12676 -0.00012 -0.00293 -0.00014 -0.00235 3.12441 D4 -0.17517 -0.00098 -0.04378 -0.00984 -0.05462 -0.22979 D5 -0.07929 0.00015 -0.01399 0.00716 -0.00775 -0.08705 D6 3.06826 0.00034 -0.02401 0.00547 -0.01931 3.04895 D7 3.09261 -0.00020 0.00937 0.00983 0.01899 3.11161 D8 -0.04302 -0.00001 -0.00065 0.00814 0.00744 -0.03558 D9 0.08969 0.00032 -0.00822 -0.01650 -0.02469 0.06500 D10 3.11631 0.00041 -0.06179 -0.03404 -0.09420 3.02212 D11 -2.88433 0.00083 0.03263 -0.00903 0.02115 -2.86318 D12 0.14229 0.00092 -0.02093 -0.02658 -0.04836 0.09394 D13 -2.44333 0.00212 0.11420 0.08653 0.19807 -2.24526 D14 2.09642 0.00792 0.23305 0.23769 0.47291 2.56933 D15 -0.53302 0.00372 0.12491 0.11139 0.23471 -0.29831 D16 0.53069 0.00118 0.07212 0.07583 0.14515 0.67584 D17 -1.21275 0.00698 0.19097 0.22698 0.42000 -0.79276 D18 2.44099 0.00277 0.08283 0.10068 0.18180 2.62279 D19 -0.13498 -0.00002 -0.00943 0.02045 0.01056 -0.12442 D20 3.04785 0.00019 -0.00310 0.01087 0.00689 3.05475 D21 3.12010 -0.00010 0.04495 0.03858 0.08658 -3.07650 D22 0.01975 0.00011 0.05128 0.02900 0.08291 0.10266 D23 -0.71835 -0.00059 -0.04538 -0.04169 -0.08370 -0.80205 D24 0.83523 0.00248 -0.07516 -0.07701 -0.15422 0.68101 D25 -2.69442 -0.00232 0.13027 -0.12089 0.01157 -2.68285 D26 2.30635 -0.00055 -0.10058 -0.06020 -0.15853 2.14782 D27 -2.42325 0.00252 -0.13036 -0.09553 -0.22905 -2.65230 D28 0.33028 -0.00228 0.07507 -0.13941 -0.06326 0.26702 D29 0.07305 -0.00022 0.01614 -0.01089 0.00611 0.07916 D30 -3.07530 -0.00001 0.01175 -0.01054 0.00119 -3.07411 D31 -3.11097 -0.00047 0.00918 -0.00131 0.00913 -3.10184 D32 0.02386 -0.00025 0.00479 -0.00097 0.00421 0.02808 D33 0.03540 0.00028 -0.00411 -0.00275 -0.00710 0.02830 D34 -3.11206 0.00011 0.00595 -0.00102 0.00415 -3.10791 D35 -3.09954 0.00006 0.00019 -0.00316 -0.00252 -3.10206 D36 0.03618 -0.00011 0.01024 -0.00143 0.00874 0.04492 D37 -0.64386 -0.00199 -0.07683 -0.06203 -0.14039 -0.78425 D38 1.54923 -0.00131 -0.08137 -0.07244 -0.14867 1.40056 D39 -2.72279 -0.00223 -0.07311 -0.08327 -0.15550 -2.87829 D40 -1.10090 -0.00174 -0.08424 -0.06146 -0.14747 -1.24837 D41 1.09219 -0.00106 -0.08878 -0.07187 -0.15575 0.93644 D42 3.10335 -0.00198 -0.08051 -0.08270 -0.16258 2.94078 D43 -2.42511 -0.00133 -0.05853 -0.03829 -0.09791 -2.52303 D44 -0.23203 -0.00065 -0.06307 -0.04870 -0.10619 -0.33822 D45 1.77914 -0.00157 -0.05481 -0.05953 -0.11302 1.66612 D46 1.33932 -0.00121 -0.08809 -0.07005 -0.16067 1.17865 D47 -2.75077 -0.00053 -0.09262 -0.08046 -0.16895 -2.91972 D48 -0.73961 -0.00145 -0.08436 -0.09129 -0.17577 -0.91538 D49 0.70307 0.00277 0.06252 0.06272 0.12408 0.82715 D50 2.53262 0.00237 0.06437 0.05861 0.12109 2.65371 D51 -1.17395 0.00099 0.06929 0.06999 0.14000 -1.03394 Item Value Threshold Converged? Maximum Force 0.011139 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.673967 0.001800 NO RMS Displacement 0.140841 0.001200 NO Predicted change in Energy=-1.133190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897333 -1.431503 0.036171 2 6 0 0.695627 -0.762856 0.544350 3 6 0 0.706894 0.695880 0.580973 4 6 0 1.875828 1.389715 0.033896 5 6 0 2.978841 0.712979 -0.361566 6 6 0 2.994833 -0.736654 -0.344148 7 1 0 1.892288 -2.523019 0.025420 8 1 0 1.827503 2.478140 -0.005107 9 1 0 3.872512 1.227614 -0.710586 10 1 0 3.914687 -1.239083 -0.640371 11 16 0 -1.867433 0.066102 -0.513909 12 6 0 -0.471827 -1.466487 0.729962 13 1 0 -1.199415 -1.275639 1.492914 14 1 0 -0.547917 -2.427875 0.229098 15 6 0 -0.443953 1.367680 0.914236 16 1 0 -1.116295 1.012490 1.688575 17 1 0 -0.643565 2.366968 0.580360 18 8 0 -3.136748 0.115687 0.120370 19 8 0 -1.563793 0.070534 -1.899729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466094 0.000000 3 C 2.497942 1.459239 0.000000 4 C 2.821301 2.507389 1.465301 0.000000 5 C 2.434473 2.865631 2.459759 1.353144 0.000000 6 C 1.353500 2.465048 2.853536 2.432393 1.449827 7 H 1.091580 2.190767 3.474925 3.912778 3.435410 8 H 3.910484 3.476651 2.185338 1.090195 2.137389 9 H 3.395568 3.953408 3.460058 2.137119 1.088720 10 H 2.136457 3.463048 3.940266 3.394431 2.182679 11 S 4.088872 2.894194 2.867498 4.007998 4.891629 12 C 2.468904 1.375681 2.467268 3.762165 4.224762 13 H 3.425820 2.180345 2.890076 4.323190 4.985130 14 H 2.647495 2.101922 3.384703 4.526217 4.759399 15 C 3.753404 2.444308 1.373619 2.481304 3.711040 16 H 4.217286 2.782834 2.156628 3.439922 4.589436 17 H 4.602249 3.404487 2.148552 2.756990 4.092033 18 O 5.267149 3.954579 3.914379 5.172673 6.163558 19 O 4.240662 3.431186 3.420666 4.160545 4.838823 6 7 8 9 10 6 C 0.000000 7 H 2.131498 0.000000 8 H 3.436933 5.001671 0.000000 9 H 2.182418 4.304677 2.498715 0.000000 10 H 1.089180 2.486336 4.310179 2.468056 0.000000 11 S 4.931010 4.596730 4.441774 5.859587 5.928947 12 C 3.701904 2.683594 4.624643 5.310992 4.601198 13 H 4.610533 3.642543 5.049471 6.070102 5.541325 14 H 3.967356 2.450539 5.455864 5.812556 4.699366 15 C 4.223387 4.624452 2.690320 4.614275 5.311285 16 H 4.908446 4.931276 3.699004 5.539896 5.983673 17 H 4.870845 5.536288 2.541911 4.833180 5.938977 18 O 6.207942 5.680052 5.499156 7.145390 7.220586 19 O 4.883897 4.730455 4.570235 5.683864 5.771899 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.504767 1.071403 0.000000 14 H 2.917722 1.086702 1.830117 0.000000 15 C 2.400000 2.840289 2.809400 3.858298 0.000000 16 H 2.512129 2.734888 2.297984 3.780111 1.085267 17 H 2.826528 3.840216 3.796092 4.808644 1.072332 18 O 1.419834 3.158589 2.751895 3.630919 3.073899 19 O 1.418702 3.235753 3.668103 3.435979 3.294697 16 17 18 19 16 H 0.000000 17 H 1.812794 0.000000 18 O 2.710305 3.390548 0.000000 19 O 3.736772 3.503038 2.560669 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 1.915444 1.391284 -0.032533 2 6 0 0.724126 0.748299 -0.595350 3 6 0 0.699669 -0.710544 -0.618984 4 6 0 1.821227 -1.428332 -0.007432 5 6 0 2.919913 -0.775867 0.437740 6 6 0 2.974079 0.672659 0.408866 7 1 0 1.937965 2.482631 -0.031308 8 1 0 1.742988 -2.514754 0.038295 9 1 0 3.781268 -1.309497 0.836010 10 1 0 3.890426 1.154541 0.747113 11 16 0 -1.909607 -0.005214 0.338475 12 6 0 -0.413960 1.479374 -0.845923 13 1 0 -1.106754 1.299536 -1.643168 14 1 0 -0.490477 2.447227 -0.357735 15 6 0 -0.449788 -1.356258 -1.004508 16 1 0 -1.072792 -0.991766 -1.814951 17 1 0 -0.691671 -2.346869 -0.672732 18 8 0 -3.146119 -0.028887 -0.358954 19 8 0 -1.676569 -0.003778 1.737906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0461517 0.6616561 0.6165608 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 335.3907669867 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.004818 -0.012367 0.000073 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880524696515E-02 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0003 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 -0.002627334 0.000305310 0.002049873 2 6 0.002208759 -0.000726085 -0.004443652 3 6 -0.000734077 0.003071784 -0.000721335 4 6 -0.004868282 -0.001223265 0.002807441 5 6 -0.000621426 -0.000988810 -0.000460618 6 6 -0.000199572 0.001081185 0.000918166 7 1 -0.000795785 0.000824042 0.000128293 8 1 0.000185110 -0.000300790 0.000629541 9 1 0.000115001 0.000060319 -0.000437108 10 1 -0.000202778 0.000084652 -0.001196702 11 16 0.006999206 -0.001490015 0.002238369 12 6 0.008112143 -0.000133947 -0.009270553 13 1 -0.003779238 0.001393786 0.001720749 14 1 -0.002903974 -0.004098311 0.007219533 15 6 0.000170725 -0.006186597 -0.005234122 16 1 -0.001421907 0.000967441 -0.000023385 17 1 0.002661544 0.007196664 0.004344753 18 8 -0.004054811 -0.000337248 0.002396376 19 8 0.001756696 0.000499886 -0.002665620 ------------------------------------------------------------------- Cartesian Forces: Max 0.009270553 RMS 0.003164394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005837260 RMS 0.001844267 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.07D-02 DEPred=-1.13D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.4000D+00 3.1620D+00 Trust test= 9.45D-01 RLast= 1.05D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01259 0.01654 0.01848 0.02076 Eigenvalues --- 0.02091 0.02105 0.02112 0.02125 0.02134 Eigenvalues --- 0.02179 0.02825 0.03337 0.05232 0.05951 Eigenvalues --- 0.06553 0.07264 0.08494 0.08888 0.14406 Eigenvalues --- 0.15694 0.15983 0.16000 0.16033 0.16098 Eigenvalues --- 0.16621 0.20787 0.21360 0.21972 0.22329 Eigenvalues --- 0.23649 0.27264 0.31561 0.32383 0.32712 Eigenvalues --- 0.34648 0.34784 0.34826 0.34855 0.34984 Eigenvalues --- 0.36847 0.41013 0.42555 0.44109 0.44863 Eigenvalues --- 0.46426 0.58361 0.94159 1.002221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.13687471D-03 EMin= 7.14009376D-03 Quartic linear search produced a step of 0.21400. Iteration 1 RMS(Cart)= 0.06895148 RMS(Int)= 0.00279486 Iteration 2 RMS(Cart)= 0.00289860 RMS(Int)= 0.00100627 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00100625 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100625 Iteration 1 RMS(Cart)= 0.00006526 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00002414 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77052 -0.00457 0.01104 -0.01122 -0.00032 2.77020 R2 2.55774 -0.00011 -0.00563 0.00171 -0.00376 2.55399 R3 2.06279 -0.00082 0.00069 -0.00224 -0.00154 2.06125 R4 2.75756 0.00133 0.01048 0.00517 0.01532 2.77289 R5 2.59966 -0.00111 -0.01329 -0.00472 -0.01855 2.58111 R6 2.76902 -0.00584 0.00817 -0.01124 -0.00320 2.76582 R7 2.59576 -0.00418 -0.01027 0.00720 -0.00257 2.59319 R8 2.55707 0.00002 -0.00507 0.00229 -0.00264 2.55443 R9 2.06017 -0.00033 0.00013 -0.00069 -0.00056 2.05961 R10 2.73978 -0.00074 0.00658 -0.00003 0.00683 2.74661 R11 2.05738 0.00026 -0.00027 0.00094 0.00067 2.05805 R12 2.05825 0.00012 -0.00008 0.00045 0.00037 2.05862 R13 4.56820 -0.00145 0.00000 0.00000 0.00000 4.56820 R14 4.53534 -0.00126 0.00000 0.00000 0.00000 4.53534 R15 4.74724 0.00076 -0.01703 -0.02062 -0.03674 4.71050 R16 2.68310 0.00468 -0.00116 0.00542 0.00425 2.68735 R17 2.68096 0.00298 -0.00079 0.00327 0.00249 2.68345 R18 2.02466 0.00404 0.00004 0.01348 0.01352 2.03818 R19 2.05357 0.00050 0.00091 0.00183 0.00274 2.05631 R20 2.05086 -0.00015 -0.00263 0.00400 0.00154 2.05240 R21 2.02641 0.00486 0.00001 0.01681 0.01682 2.04323 A1 2.12692 -0.00061 0.00172 -0.00431 -0.00316 2.12375 A2 2.04392 -0.00046 -0.00357 -0.00245 -0.00589 2.03803 A3 2.11101 0.00111 0.00165 0.00817 0.00995 2.12097 A4 2.04686 0.00070 -0.00403 0.00657 0.00287 2.04973 A5 2.10493 -0.00155 0.00839 0.00413 0.01466 2.11959 A6 2.11118 0.00104 -0.00616 -0.00565 -0.01463 2.09655 A7 2.06024 0.00031 -0.00114 -0.00018 -0.00136 2.05888 A8 2.08119 0.00306 -0.00761 0.01144 0.00228 2.08347 A9 2.12629 -0.00325 0.00667 -0.00958 -0.00192 2.12438 A10 2.12067 -0.00014 0.00115 -0.00097 -0.00030 2.12037 A11 2.03839 0.00000 -0.00429 0.00062 -0.00351 2.03487 A12 2.12350 0.00015 0.00316 0.00097 0.00430 2.12780 A13 2.10080 0.00006 0.00117 0.00243 0.00354 2.10434 A14 2.12515 0.00003 0.00364 -0.00082 0.00285 2.12800 A15 2.05718 -0.00009 -0.00482 -0.00159 -0.00639 2.05079 A16 2.10335 -0.00017 0.00127 0.00120 0.00241 2.10577 A17 2.12282 0.00027 0.00357 0.00051 0.00409 2.12691 A18 2.05700 -0.00010 -0.00484 -0.00167 -0.00649 2.05051 A19 1.26109 0.00257 -0.00926 0.00471 -0.00691 1.25418 A20 1.17569 0.00254 -0.01766 0.00278 -0.01618 1.15951 A21 1.88430 -0.00052 -0.00022 -0.00195 -0.00229 1.88201 A22 1.96172 -0.00079 0.00045 -0.00123 -0.00051 1.96122 A23 1.81880 -0.00100 -0.00613 -0.00257 -0.00815 1.81066 A24 2.04051 -0.00032 -0.00120 -0.00269 -0.00351 2.03700 A25 1.43285 -0.00101 -0.00254 -0.00407 -0.00584 1.42700 A26 2.48364 -0.00039 0.00070 -0.00033 -0.00055 2.48310 A27 2.24927 0.00079 0.00816 0.00378 0.01172 2.26099 A28 1.66719 -0.00403 -0.01028 -0.02712 -0.03950 1.62769 A29 2.19110 -0.00045 0.00361 -0.01123 -0.01435 2.17674 A30 2.03726 0.00240 0.00367 0.03688 0.04106 2.07833 A31 1.43178 0.00112 -0.04224 -0.00445 -0.04678 1.38500 A32 1.85802 0.00360 0.01085 0.04579 0.05808 1.91610 A33 2.02445 -0.00213 0.00901 -0.03011 -0.02035 2.00410 A34 1.65823 -0.00394 -0.00930 -0.03030 -0.04071 1.61752 A35 2.13186 0.00031 0.00471 0.01266 0.01669 2.14855 A36 2.13670 0.00084 -0.00922 -0.00263 -0.01199 2.12471 A37 1.99525 -0.00166 0.01250 -0.02293 -0.01186 1.98338 A38 3.79493 -0.00310 -0.01852 -0.03292 -0.05269 3.74223 A39 1.88080 0.00437 -0.02039 0.10755 0.08758 1.96838 D1 0.03779 -0.00087 0.00493 -0.02672 -0.02138 0.01642 D2 2.96678 0.00027 -0.00626 -0.00119 -0.00747 2.95931 D3 3.12441 -0.00006 -0.00050 0.00269 0.00234 3.12675 D4 -0.22979 0.00107 -0.01169 0.02822 0.01624 -0.21355 D5 -0.08705 0.00105 -0.00166 0.03212 0.03024 -0.05681 D6 3.04895 0.00120 -0.00413 0.04260 0.03829 3.08724 D7 3.11161 0.00026 0.00406 0.00194 0.00592 3.11753 D8 -0.03558 0.00042 0.00159 0.01242 0.01397 -0.02161 D9 0.06500 -0.00012 -0.00528 -0.00626 -0.01180 0.05320 D10 3.02212 0.00026 -0.02016 0.00257 -0.01785 3.00426 D11 -2.86318 -0.00093 0.00453 -0.03315 -0.02925 -2.89243 D12 0.09394 -0.00055 -0.01035 -0.02432 -0.03531 0.05863 D13 -2.24526 -0.00003 0.04239 0.01170 0.05310 -2.19217 D14 2.56933 0.00146 0.10120 0.03664 0.13763 2.70695 D15 -0.29831 0.00254 0.05023 0.06025 0.10995 -0.18836 D16 0.67584 0.00109 0.03106 0.03972 0.06964 0.74547 D17 -0.79276 0.00258 0.08988 0.06466 0.15416 -0.63859 D18 2.62279 0.00365 0.03891 0.08828 0.12649 2.74928 D19 -0.12442 0.00113 0.00226 0.03557 0.03782 -0.08659 D20 3.05475 0.00066 0.00148 0.01704 0.01836 3.07310 D21 -3.07650 0.00003 0.01853 0.02412 0.04356 -3.03294 D22 0.10266 -0.00044 0.01774 0.00559 0.02409 0.12676 D23 -0.80205 0.00001 -0.01791 -0.00707 -0.02396 -0.82601 D24 0.68101 -0.00126 -0.03300 -0.03883 -0.07261 0.60840 D25 -2.68285 -0.00437 0.00248 -0.11462 -0.11154 -2.79439 D26 2.14782 0.00082 -0.03393 0.00325 -0.03016 2.11766 D27 -2.65230 -0.00044 -0.04902 -0.02851 -0.07881 -2.73111 D28 0.26702 -0.00355 -0.01354 -0.10430 -0.11774 0.14928 D29 0.07916 -0.00105 0.00131 -0.03171 -0.03024 0.04891 D30 -3.07411 -0.00083 0.00025 -0.03003 -0.02988 -3.10399 D31 -3.10184 -0.00056 0.00195 -0.01229 -0.00991 -3.11175 D32 0.02808 -0.00035 0.00090 -0.01060 -0.00955 0.01853 D33 0.02830 0.00000 -0.00152 -0.00216 -0.00388 0.02442 D34 -3.10791 -0.00015 0.00089 -0.01226 -0.01161 -3.11952 D35 -3.10206 -0.00020 -0.00054 -0.00379 -0.00428 -3.10634 D36 0.04492 -0.00035 0.00187 -0.01389 -0.01202 0.03290 D37 -0.78425 -0.00048 -0.03004 -0.03523 -0.06592 -0.85017 D38 1.40056 -0.00050 -0.03182 -0.04386 -0.07373 1.32683 D39 -2.87829 -0.00249 -0.03328 -0.07723 -0.11054 -2.98883 D40 -1.24837 0.00003 -0.03156 -0.03673 -0.06911 -1.31748 D41 0.93644 0.00002 -0.03333 -0.04536 -0.07692 0.85952 D42 2.94078 -0.00198 -0.03479 -0.07873 -0.11373 2.82705 D43 -2.52303 -0.00024 -0.02095 -0.03427 -0.05581 -2.57884 D44 -0.33822 -0.00025 -0.02273 -0.04290 -0.06362 -0.40184 D45 1.66612 -0.00225 -0.02419 -0.07626 -0.10043 1.56569 D46 1.17865 0.00011 -0.03438 -0.03648 -0.07183 1.10682 D47 -2.91972 0.00010 -0.03616 -0.04512 -0.07964 -2.99937 D48 -0.91538 -0.00190 -0.03762 -0.07848 -0.11646 -1.03184 D49 0.82715 0.00013 0.02655 0.01790 0.04414 0.87129 D50 2.65371 0.00029 0.02591 0.01734 0.04270 2.69641 D51 -1.03394 -0.00015 0.02996 0.01676 0.04703 -0.98691 Item Value Threshold Converged? Maximum Force 0.005839 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.324640 0.001800 NO RMS Displacement 0.069565 0.001200 NO Predicted change in Energy=-3.152785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885108 -1.437755 0.024308 2 6 0 0.691571 -0.775224 0.558594 3 6 0 0.696808 0.691315 0.607051 4 6 0 1.858854 1.391999 0.058562 5 6 0 2.942927 0.719309 -0.388081 6 6 0 2.961259 -0.734011 -0.391898 7 1 0 1.875221 -2.528330 0.006577 8 1 0 1.810752 2.480762 0.045765 9 1 0 3.825116 1.234376 -0.765616 10 1 0 3.868492 -1.224463 -0.742786 11 16 0 -1.787484 0.050484 -0.562717 12 6 0 -0.466649 -1.464287 0.780648 13 1 0 -1.225398 -1.177491 1.491518 14 1 0 -0.561683 -2.477241 0.394687 15 6 0 -0.454162 1.357735 0.945044 16 1 0 -1.169856 0.976599 1.667606 17 1 0 -0.602065 2.399544 0.696405 18 8 0 -3.091408 0.109072 0.001794 19 8 0 -1.392001 0.048278 -1.926550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465927 0.000000 3 C 2.506908 1.467348 0.000000 4 C 2.830083 2.511859 1.463609 0.000000 5 C 2.437616 2.863290 2.456852 1.351745 0.000000 6 C 1.351511 2.461020 2.856079 2.436827 1.453441 7 H 1.090764 2.186123 3.480710 3.920708 3.441354 8 H 3.919281 3.480948 2.181291 1.089900 2.138401 9 H 3.395275 3.951092 3.459110 2.137826 1.089075 10 H 2.137227 3.462404 3.943583 3.395097 2.181912 11 S 4.005919 2.843386 2.819703 3.934645 4.780650 12 C 2.470530 1.365866 2.455685 3.753365 4.214170 13 H 3.449013 2.169546 2.823046 4.262423 4.950320 14 H 2.684120 2.119994 3.415940 4.576352 4.807593 15 C 3.759615 2.451848 1.372256 2.477311 3.704730 16 H 4.226386 2.786341 2.165779 3.454659 4.605109 17 H 4.621970 3.430981 2.147813 2.734614 4.070167 18 O 5.211420 3.924657 3.880196 5.114120 6.077630 19 O 4.093114 3.345947 3.346005 4.039097 4.648523 6 7 8 9 10 6 C 0.000000 7 H 2.134911 0.000000 8 H 3.442380 5.009660 0.000000 9 H 2.181848 4.307706 2.503893 0.000000 10 H 1.089376 2.496947 4.311010 2.459328 0.000000 11 S 4.816136 4.515505 4.384495 5.739690 5.800688 12 C 3.695771 2.686211 4.614111 5.300280 4.601285 13 H 4.612160 3.693731 4.969026 6.034852 5.562556 14 H 4.008577 2.468145 5.507448 5.862287 4.742336 15 C 4.222311 4.626905 2.683231 4.610184 5.310542 16 H 4.922789 4.931129 3.711725 5.562083 6.003301 17 H 4.868351 5.558484 2.500322 4.805731 5.932165 18 O 6.123770 5.623461 5.445917 7.049364 7.125513 19 O 4.681666 4.588096 4.479355 5.474751 5.540212 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.458402 1.078558 0.000000 14 H 2.967929 1.088151 1.825624 0.000000 15 C 2.399999 2.826834 2.705699 3.875757 0.000000 16 H 2.492688 2.690561 2.161988 3.730845 1.086084 17 H 2.916965 3.867120 3.716978 4.886276 1.081232 18 O 1.422084 3.157757 2.712289 3.639077 3.066585 19 O 1.420018 3.236208 3.635031 3.529279 3.292456 16 17 18 19 16 H 0.000000 17 H 1.813944 0.000000 18 O 2.686986 3.453342 0.000000 19 O 3.718747 3.610033 2.571029 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 1.875363 1.397070 -0.056041 2 6 0 0.696839 0.747405 -0.637385 3 6 0 0.671078 -0.719655 -0.650820 4 6 0 1.786229 -1.431437 -0.024757 5 6 0 2.860326 -0.771431 0.463017 6 6 0 2.911671 0.680801 0.433457 7 1 0 1.889503 2.487708 -0.064643 8 1 0 1.712626 -2.518254 0.011186 9 1 0 3.709351 -1.295896 0.899111 10 1 0 3.810105 1.160110 0.820519 11 16 0 -1.856170 0.003489 0.369378 12 6 0 -0.431984 1.455590 -0.937090 13 1 0 -1.158524 1.167690 -1.680419 14 1 0 -0.524056 2.479625 -0.580793 15 6 0 -0.475395 -1.369254 -1.033844 16 1 0 -1.143057 -0.990803 -1.802337 17 1 0 -0.660005 -2.401136 -0.768889 18 8 0 -3.129487 -0.040925 -0.262298 19 8 0 -1.533260 0.030999 1.751921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0001803 0.6826334 0.6389427 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 336.4901547052 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007638 -0.006266 -0.000335 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.513114256592E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 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 -0.003155228 0.000126859 0.001978125 2 6 0.004522854 0.003483403 -0.003592640 3 6 -0.003808591 0.001558163 -0.000057494 4 6 -0.003501267 -0.000754095 0.001875350 5 6 0.000178226 -0.002011690 -0.000382878 6 6 0.000505052 0.002257295 0.000178158 7 1 -0.000015260 0.000442270 0.000062117 8 1 0.000737519 -0.000022051 0.000392197 9 1 -0.000019189 0.000254639 -0.000084810 10 1 -0.000260559 -0.000164162 -0.000561215 11 16 -0.000669254 0.000130817 -0.003399996 12 6 0.003366822 -0.005350660 -0.004016576 13 1 -0.001788640 -0.001200199 0.001934559 14 1 -0.001664263 -0.000596517 0.005428306 15 6 0.006062225 -0.001296892 -0.002524700 16 1 -0.000517752 0.001488216 -0.000038366 17 1 0.001065216 0.001574130 0.003210920 18 8 -0.002132132 -0.000429229 0.000993152 19 8 0.001094220 0.000509704 -0.001394208 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062225 RMS 0.002228519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369550 RMS 0.001315272 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.67D-03 DEPred=-3.15D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 4.0363D+00 1.5003D+00 Trust test= 1.17D+00 RLast= 5.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00889 0.01269 0.01647 0.01851 0.02068 Eigenvalues --- 0.02081 0.02104 0.02110 0.02122 0.02129 Eigenvalues --- 0.02164 0.02405 0.03106 0.04578 0.05975 Eigenvalues --- 0.06351 0.07268 0.08256 0.08842 0.14413 Eigenvalues --- 0.15609 0.15926 0.15995 0.16000 0.16090 Eigenvalues --- 0.16607 0.19536 0.21180 0.21986 0.22319 Eigenvalues --- 0.23677 0.27318 0.31386 0.32383 0.32652 Eigenvalues --- 0.34697 0.34822 0.34834 0.34855 0.35039 Eigenvalues --- 0.36981 0.41197 0.42599 0.43864 0.44998 Eigenvalues --- 0.46412 0.56890 0.93785 1.001411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.11643723D-03 EMin= 8.89386208D-03 Quartic linear search produced a step of 0.70204. Iteration 1 RMS(Cart)= 0.05077358 RMS(Int)= 0.00178493 Iteration 2 RMS(Cart)= 0.00189785 RMS(Int)= 0.00053158 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00053157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053157 Iteration 1 RMS(Cart)= 0.00007956 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00003239 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00003279 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77020 -0.00339 -0.00022 -0.01033 -0.01057 2.75963 R2 2.55399 0.00046 -0.00264 0.00573 0.00323 2.55722 R3 2.06125 -0.00044 -0.00108 -0.00084 -0.00192 2.05932 R4 2.77289 -0.00024 0.01076 -0.00724 0.00328 2.77616 R5 2.58111 0.00281 -0.01302 0.01925 0.00606 2.58718 R6 2.76582 -0.00308 -0.00225 -0.00600 -0.00838 2.75744 R7 2.59319 -0.00537 -0.00181 -0.00733 -0.00907 2.58412 R8 2.55443 0.00028 -0.00186 0.00495 0.00312 2.55755 R9 2.05961 -0.00006 -0.00039 0.00048 0.00008 2.05970 R10 2.74661 -0.00179 0.00479 -0.00873 -0.00377 2.74283 R11 2.05805 0.00013 0.00047 0.00032 0.00079 2.05885 R12 2.05862 0.00004 0.00026 0.00003 0.00029 2.05891 R13 4.56820 0.00319 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00192 0.00000 0.00000 0.00000 4.53534 R15 4.71050 0.00151 -0.02579 0.00776 -0.01665 4.69385 R16 2.68735 0.00233 0.00299 0.00288 0.00587 2.69322 R17 2.68345 0.00164 0.00175 0.00211 0.00386 2.68731 R18 2.03818 0.00221 0.00949 0.00604 0.01554 2.05371 R19 2.05631 -0.00122 0.00192 -0.00630 -0.00438 2.05192 R20 2.05240 -0.00026 0.00108 0.00149 0.00232 2.05472 R21 2.04323 0.00063 0.01181 -0.00263 0.00918 2.05241 A1 2.12375 -0.00018 -0.00222 -0.00163 -0.00427 2.11948 A2 2.03803 0.00007 -0.00414 0.00481 0.00076 2.03879 A3 2.12097 0.00012 0.00699 -0.00327 0.00380 2.12476 A4 2.04973 0.00055 0.00201 0.00465 0.00647 2.05620 A5 2.11959 -0.00126 0.01029 -0.00512 0.00641 2.12599 A6 2.09655 0.00089 -0.01027 0.00410 -0.00775 2.08880 A7 2.05888 -0.00006 -0.00096 -0.00038 -0.00139 2.05748 A8 2.08347 0.00252 0.00160 0.01242 0.01306 2.09653 A9 2.12438 -0.00236 -0.00135 -0.00746 -0.00809 2.11629 A10 2.12037 0.00007 -0.00021 -0.00015 -0.00094 2.11943 A11 2.03487 0.00050 -0.00247 0.00809 0.00584 2.04072 A12 2.12780 -0.00056 0.00302 -0.00807 -0.00482 2.12297 A13 2.10434 -0.00011 0.00249 -0.00019 0.00203 2.10637 A14 2.12800 -0.00017 0.00200 -0.00377 -0.00164 2.12636 A15 2.05079 0.00028 -0.00449 0.00401 -0.00035 2.05044 A16 2.10577 -0.00019 0.00170 -0.00063 0.00092 2.10668 A17 2.12691 -0.00007 0.00287 -0.00339 -0.00046 2.12645 A18 2.05051 0.00026 -0.00456 0.00404 -0.00046 2.05005 A19 1.25418 0.00085 -0.00485 0.00958 0.00336 1.25754 A20 1.15951 0.00114 -0.01136 0.01543 0.00362 1.16313 A21 1.88201 -0.00060 -0.00161 -0.00350 -0.00499 1.87702 A22 1.96122 0.00002 -0.00036 0.00196 0.00175 1.96296 A23 1.81066 0.00001 -0.00572 0.00693 0.00161 1.81226 A24 2.03700 -0.00048 -0.00246 -0.00396 -0.00626 2.03074 A25 1.42700 -0.00010 -0.00410 0.00248 -0.00139 1.42561 A26 2.48310 -0.00069 -0.00038 -0.00405 -0.00463 2.47847 A27 2.26099 0.00037 0.00823 -0.00432 0.00381 2.26480 A28 1.62769 -0.00352 -0.02773 -0.01316 -0.04227 1.58542 A29 2.17674 -0.00060 -0.01008 0.00092 -0.01122 2.16552 A30 2.07833 0.00214 0.02883 0.01490 0.04422 2.12254 A31 1.38500 0.00232 -0.03284 0.04299 0.00931 1.39431 A32 1.91610 0.00257 0.04077 0.02565 0.06730 1.98340 A33 2.00410 -0.00188 -0.01429 -0.02893 -0.04263 1.96146 A34 1.61752 -0.00169 -0.02858 -0.00670 -0.03562 1.58190 A35 2.14855 0.00099 0.01172 0.01015 0.02133 2.16988 A36 2.12471 0.00047 -0.00841 -0.00112 -0.00964 2.11508 A37 1.98338 -0.00159 -0.00833 -0.01568 -0.02459 1.95879 A38 3.74223 -0.00122 -0.03699 -0.00781 -0.04525 3.69698 A39 1.96838 0.00208 0.06149 0.03473 0.09645 2.06482 D1 0.01642 -0.00038 -0.01501 -0.00066 -0.01533 0.00109 D2 2.95931 0.00074 -0.00524 0.02040 0.01561 2.97492 D3 3.12675 -0.00019 0.00164 -0.00392 -0.00228 3.12447 D4 -0.21355 0.00094 0.01140 0.01714 0.02867 -0.18488 D5 -0.05681 0.00067 0.02123 0.01342 0.03458 -0.02223 D6 3.08724 0.00053 0.02688 0.00477 0.03150 3.11874 D7 3.11753 0.00047 0.00416 0.01669 0.02095 3.13848 D8 -0.02161 0.00033 0.00981 0.00804 0.01787 -0.00374 D9 0.05320 -0.00034 -0.00828 -0.01557 -0.02426 0.02894 D10 3.00426 -0.00002 -0.01253 0.00983 -0.00330 3.00097 D11 -2.89243 -0.00119 -0.02054 -0.03524 -0.05616 -2.94860 D12 0.05863 -0.00087 -0.02479 -0.00984 -0.03520 0.02342 D13 -2.19217 -0.00004 0.03728 -0.01812 0.01807 -2.17410 D14 2.70695 -0.00046 0.09662 -0.06132 0.03483 2.74178 D15 -0.18836 0.00146 0.07719 0.00870 0.08562 -0.10274 D16 0.74547 0.00107 0.04889 0.00351 0.05121 0.79668 D17 -0.63859 0.00064 0.10823 -0.03968 0.06797 -0.57062 D18 2.74928 0.00256 0.08880 0.03034 0.11876 2.86804 D19 -0.08659 0.00084 0.02655 0.02015 0.04681 -0.03978 D20 3.07310 0.00069 0.01289 0.02767 0.04043 3.11353 D21 -3.03294 -0.00005 0.03058 -0.00819 0.02316 -3.00979 D22 0.12676 -0.00019 0.01691 -0.00067 0.01677 0.14353 D23 -0.82601 -0.00020 -0.01682 0.00905 -0.00715 -0.83316 D24 0.60840 -0.00144 -0.05097 0.00871 -0.04330 0.56510 D25 -2.79439 -0.00228 -0.07830 -0.02568 -0.10360 -2.89799 D26 2.11766 0.00041 -0.02118 0.03634 0.01539 2.13304 D27 -2.73111 -0.00083 -0.05533 0.03601 -0.02076 -2.75188 D28 0.14928 -0.00167 -0.08266 0.00161 -0.08106 0.06822 D29 0.04891 -0.00059 -0.02123 -0.00792 -0.02914 0.01977 D30 -3.10399 -0.00041 -0.02098 -0.00224 -0.02338 -3.12738 D31 -3.11175 -0.00043 -0.00696 -0.01566 -0.02234 -3.13409 D32 0.01853 -0.00025 -0.00670 -0.00998 -0.01659 0.00194 D33 0.02442 -0.00017 -0.00272 -0.00933 -0.01231 0.01211 D34 -3.11952 -0.00003 -0.00815 -0.00106 -0.00936 -3.12888 D35 -3.10634 -0.00033 -0.00301 -0.01472 -0.01781 -3.12415 D36 0.03290 -0.00020 -0.00844 -0.00644 -0.01486 0.01804 D37 -0.85017 0.00055 -0.04628 0.00457 -0.04176 -0.89193 D38 1.32683 0.00046 -0.05176 0.00537 -0.04562 1.28121 D39 -2.98883 -0.00095 -0.07760 -0.01340 -0.09098 -3.07981 D40 -1.31748 0.00090 -0.04852 0.00571 -0.04297 -1.36045 D41 0.85952 0.00082 -0.05400 0.00652 -0.04683 0.81269 D42 2.82705 -0.00060 -0.07984 -0.01225 -0.09219 2.73486 D43 -2.57884 0.00013 -0.03918 -0.00657 -0.04581 -2.62465 D44 -0.40184 0.00005 -0.04466 -0.00576 -0.04966 -0.45150 D45 1.56569 -0.00136 -0.07051 -0.02453 -0.09503 1.47066 D46 1.10682 0.00028 -0.05043 0.00284 -0.04791 1.05891 D47 -2.99937 0.00019 -0.05591 0.00364 -0.05176 -3.05113 D48 -1.03184 -0.00122 -0.08176 -0.01512 -0.09713 -1.12897 D49 0.87129 0.00040 0.03099 -0.00496 0.02577 0.89706 D50 2.69641 -0.00011 0.02998 -0.00899 0.02058 2.71699 D51 -0.98691 -0.00008 0.03302 -0.01205 0.02116 -0.96574 Item Value Threshold Converged? Maximum Force 0.005567 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.274822 0.001800 NO RMS Displacement 0.050875 0.001200 NO Predicted change in Energy=-1.414121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869211 -1.438236 0.004077 2 6 0 0.683794 -0.779626 0.545918 3 6 0 0.681030 0.688350 0.602847 4 6 0 1.846736 1.393767 0.080633 5 6 0 2.920378 0.724128 -0.399536 6 6 0 2.934565 -0.726883 -0.432046 7 1 0 1.860583 -2.527776 -0.015340 8 1 0 1.816704 2.483004 0.105893 9 1 0 3.799398 1.244136 -0.778898 10 1 0 3.830528 -1.212028 -0.818003 11 16 0 -1.734482 0.033409 -0.596816 12 6 0 -0.468338 -1.470443 0.809978 13 1 0 -1.226924 -1.142292 1.515635 14 1 0 -0.579418 -2.516323 0.540117 15 6 0 -0.460114 1.359712 0.944905 16 1 0 -1.208916 0.982936 1.637425 17 1 0 -0.554622 2.428931 0.779289 18 8 0 -3.061341 0.090583 -0.079764 19 8 0 -1.283370 0.025324 -1.945404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460333 0.000000 3 C 2.508519 1.469082 0.000000 4 C 2.833127 2.508497 1.459175 0.000000 5 C 2.437966 2.856128 2.453718 1.353398 0.000000 6 C 1.353221 2.454622 2.855225 2.437902 1.451444 7 H 1.089747 2.180797 3.480944 3.922742 3.441752 8 H 3.922914 3.481646 2.181170 1.089944 2.137101 9 H 3.396144 3.944329 3.455768 2.138708 1.089495 10 H 2.138632 3.456759 3.943296 3.396048 2.179951 11 S 3.938708 2.795519 2.775399 3.890326 4.709962 12 C 2.472782 1.369074 2.454452 3.754358 4.214554 13 H 3.458099 2.173182 2.797270 4.235352 4.934726 14 H 2.728625 2.147524 3.444212 4.624516 4.861280 15 C 3.760243 2.458553 1.367458 2.463673 3.693131 16 H 4.243202 2.807198 2.174633 3.453895 4.611644 17 H 4.629352 3.447168 2.141866 2.706696 4.046184 18 O 5.162816 3.895482 3.850795 5.080673 6.023670 19 O 3.985129 3.274808 3.285126 3.971779 4.533160 6 7 8 9 10 6 C 0.000000 7 H 2.137826 0.000000 8 H 3.441274 5.012439 0.000000 9 H 2.180173 4.309216 2.499745 0.000000 10 H 1.089531 2.501228 4.308403 2.456673 0.000000 11 S 4.733413 4.452222 4.370954 5.667702 5.706958 12 C 3.698007 2.687560 4.620270 5.301607 4.604057 13 H 4.613461 3.714318 4.939009 6.018624 5.570327 14 H 4.061438 2.502453 5.560866 5.920716 4.795132 15 C 4.215889 4.628204 2.673878 4.596552 5.303894 16 H 4.937067 4.947581 3.708122 5.566871 6.020214 17 H 4.858078 5.570781 2.465678 4.773800 5.919245 18 O 6.061621 5.575419 5.436310 6.992082 7.052634 19 O 4.543903 4.486414 4.456285 5.355443 5.380895 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.470291 1.086779 0.000000 14 H 3.021246 1.085832 1.805232 0.000000 15 C 2.400000 2.833382 2.678387 3.898941 0.000000 16 H 2.483878 2.692989 2.128790 3.720909 1.087313 17 H 3.004041 3.900449 3.707806 4.951097 1.086089 18 O 1.425190 3.154696 2.725869 3.652418 3.070344 19 O 1.422061 3.239402 3.653122 3.623994 3.288195 16 17 18 19 16 H 0.000000 17 H 1.804273 0.000000 18 O 2.678900 3.534046 0.000000 19 O 3.709343 3.705719 2.577994 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 1.836258 1.402972 -0.076277 2 6 0 0.671221 0.738815 -0.654340 3 6 0 0.647424 -0.730069 -0.650281 4 6 0 1.771435 -1.429129 -0.036191 5 6 0 2.828392 -0.754988 0.473771 6 6 0 2.864636 0.695751 0.446680 7 1 0 1.844493 2.492369 -0.102657 8 1 0 1.724923 -2.517924 -0.017769 9 1 0 3.676947 -1.270826 0.921951 10 1 0 3.746261 1.184102 0.860595 11 16 0 -1.818349 0.009231 0.387137 12 6 0 -0.453439 1.434041 -1.009537 13 1 0 -1.178039 1.087032 -1.741403 14 1 0 -0.561755 2.491887 -0.789856 15 6 0 -0.484424 -1.399123 -1.026080 16 1 0 -1.188386 -1.041489 -1.773600 17 1 0 -0.605303 -2.458916 -0.821593 18 8 0 -3.116061 -0.051040 -0.198931 19 8 0 -1.440762 0.068095 1.756889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724542 0.6979975 0.6542102 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 337.2047700023 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009214 -0.004358 -0.001685 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370672297709E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0001 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 -0.000180902 0.000380310 -0.000265663 2 6 -0.003409856 0.000144075 0.000531140 3 6 -0.001784780 -0.001113460 0.000732631 4 6 0.001392518 -0.000297456 -0.000853798 5 6 -0.000583488 0.000138089 0.000072228 6 6 -0.000317348 -0.000153831 0.000508724 7 1 0.000252492 -0.000056867 -0.000301901 8 1 0.000388078 0.000025106 0.000057153 9 1 -0.000059708 0.000244332 0.000159115 10 1 -0.000191683 -0.000276965 -0.000125832 11 16 -0.005714520 -0.000002881 -0.005547724 12 6 0.004896526 -0.001957319 0.002046701 13 1 0.000204142 -0.001058699 -0.000448611 14 1 0.000418859 0.001152442 0.001042661 15 6 0.004382446 0.003154648 0.003044754 16 1 0.000142946 0.000728748 -0.000797461 17 1 -0.000606957 -0.001064247 0.000426073 18 8 0.000496112 -0.000488074 -0.000320891 19 8 0.000275124 0.000502049 0.000040703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005714520 RMS 0.001689873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058521 RMS 0.000783971 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.42D-03 DEPred=-1.41D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 4.0363D+00 1.1496D+00 Trust test= 1.01D+00 RLast= 3.83D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01267 0.01637 0.01839 0.02049 Eigenvalues --- 0.02083 0.02103 0.02107 0.02121 0.02130 Eigenvalues --- 0.02145 0.02563 0.02994 0.04377 0.05990 Eigenvalues --- 0.06306 0.07300 0.08224 0.09089 0.14310 Eigenvalues --- 0.15359 0.15930 0.15998 0.16000 0.16081 Eigenvalues --- 0.16660 0.19208 0.21177 0.21998 0.22364 Eigenvalues --- 0.23903 0.27379 0.31667 0.32428 0.32563 Eigenvalues --- 0.34754 0.34824 0.34854 0.34939 0.35253 Eigenvalues --- 0.38328 0.41125 0.42607 0.44037 0.44899 Eigenvalues --- 0.46414 0.56407 0.93893 1.001271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.81478985D-04 EMin= 8.56177032D-03 Quartic linear search produced a step of 0.07419. Iteration 1 RMS(Cart)= 0.01356443 RMS(Int)= 0.00008655 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00003409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003409 Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75963 -0.00013 -0.00078 0.00042 -0.00036 2.75927 R2 2.55722 -0.00082 0.00024 -0.00270 -0.00245 2.55477 R3 2.05932 0.00006 -0.00014 0.00020 0.00006 2.05938 R4 2.77616 -0.00036 0.00024 -0.00110 -0.00086 2.77530 R5 2.58718 -0.00330 0.00045 -0.01223 -0.01179 2.57539 R6 2.75744 0.00122 -0.00062 0.00394 0.00330 2.76074 R7 2.58412 -0.00061 -0.00067 -0.00294 -0.00359 2.58053 R8 2.55755 -0.00090 0.00023 -0.00258 -0.00235 2.55520 R9 2.05970 0.00002 0.00001 0.00008 0.00009 2.05978 R10 2.74283 -0.00018 -0.00028 0.00042 0.00016 2.74299 R11 2.05885 0.00001 0.00006 0.00006 0.00012 2.05897 R12 2.05891 0.00001 0.00002 0.00005 0.00007 2.05899 R13 4.56820 0.00406 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00353 0.00000 0.00000 0.00000 4.53534 R15 4.69385 0.00124 -0.00124 -0.01545 -0.01655 4.67730 R16 2.69322 -0.00060 0.00044 -0.00077 -0.00033 2.69288 R17 2.68731 0.00005 0.00029 -0.00003 0.00026 2.68756 R18 2.05371 -0.00075 0.00115 -0.00207 -0.00092 2.05279 R19 2.05192 -0.00141 -0.00033 -0.00474 -0.00506 2.04686 R20 2.05472 -0.00068 0.00017 -0.00210 -0.00194 2.05279 R21 2.05241 -0.00106 0.00068 -0.00332 -0.00264 2.04977 A1 2.11948 0.00035 -0.00032 0.00123 0.00088 2.12036 A2 2.03879 0.00019 0.00006 0.00127 0.00134 2.04014 A3 2.12476 -0.00054 0.00028 -0.00249 -0.00220 2.12257 A4 2.05620 -0.00007 0.00048 0.00039 0.00085 2.05705 A5 2.12599 -0.00130 0.00048 -0.00441 -0.00384 2.12216 A6 2.08880 0.00143 -0.00057 0.00376 0.00308 2.09188 A7 2.05748 -0.00042 -0.00010 -0.00215 -0.00227 2.05521 A8 2.09653 0.00009 0.00097 -0.00092 -0.00001 2.09652 A9 2.11629 0.00034 -0.00060 0.00255 0.00200 2.11829 A10 2.11943 0.00015 -0.00007 0.00132 0.00120 2.12064 A11 2.04072 0.00026 0.00043 0.00118 0.00163 2.04235 A12 2.12297 -0.00042 -0.00036 -0.00252 -0.00286 2.12012 A13 2.10637 -0.00004 0.00015 -0.00022 -0.00009 2.10628 A14 2.12636 -0.00026 -0.00012 -0.00130 -0.00141 2.12495 A15 2.05044 0.00030 -0.00003 0.00152 0.00150 2.05194 A16 2.10668 0.00004 0.00007 -0.00038 -0.00032 2.10636 A17 2.12645 -0.00034 -0.00003 -0.00145 -0.00149 2.12497 A18 2.05005 0.00030 -0.00003 0.00183 0.00180 2.05185 A19 1.25754 -0.00091 0.00025 -0.00068 -0.00051 1.25703 A20 1.16313 -0.00017 0.00027 0.00093 0.00120 1.16433 A21 1.87702 0.00002 -0.00037 -0.00408 -0.00443 1.87259 A22 1.96296 0.00009 0.00013 0.00279 0.00293 1.96589 A23 1.81226 0.00058 0.00012 0.00345 0.00360 1.81586 A24 2.03074 -0.00024 -0.00046 -0.00417 -0.00462 2.02611 A25 1.42561 0.00050 -0.00010 0.00089 0.00082 1.42643 A26 2.47847 -0.00059 -0.00034 -0.00362 -0.00400 2.47447 A27 2.26480 0.00003 0.00028 0.00142 0.00170 2.26649 A28 1.58542 -0.00033 -0.00314 -0.00671 -0.00987 1.57555 A29 2.16552 0.00011 -0.00083 0.00615 0.00525 2.17077 A30 2.12254 0.00014 0.00328 -0.00161 0.00173 2.12427 A31 1.39431 0.00055 0.00069 -0.00008 0.00061 1.39492 A32 1.98340 0.00029 0.00499 0.01018 0.01519 1.99859 A33 1.96146 -0.00038 -0.00316 -0.00474 -0.00793 1.95353 A34 1.58190 -0.00021 -0.00264 -0.00390 -0.00652 1.57538 A35 2.16988 0.00062 0.00158 0.00389 0.00543 2.17531 A36 2.11508 0.00052 -0.00072 0.00443 0.00369 2.11876 A37 1.95879 -0.00074 -0.00182 -0.00494 -0.00680 1.95200 A38 3.69698 0.00031 -0.00336 0.00053 -0.00283 3.69415 A39 2.06482 -0.00016 0.00716 -0.00025 0.00690 2.07173 D1 0.00109 0.00014 -0.00114 0.00696 0.00585 0.00693 D2 2.97492 0.00065 0.00116 0.00559 0.00680 2.98172 D3 3.12447 0.00005 -0.00017 0.00771 0.00755 3.13202 D4 -0.18488 0.00056 0.00213 0.00635 0.00850 -0.17637 D5 -0.02223 0.00007 0.00257 -0.00101 0.00156 -0.02066 D6 3.11874 0.00003 0.00234 0.00280 0.00512 3.12386 D7 3.13848 0.00016 0.00155 -0.00184 -0.00026 3.13822 D8 -0.00374 0.00011 0.00133 0.00196 0.00330 -0.00045 D9 0.02894 -0.00032 -0.00180 -0.00891 -0.01073 0.01821 D10 3.00097 -0.00020 -0.00024 -0.01207 -0.01233 2.98863 D11 -2.94860 -0.00055 -0.00417 -0.00677 -0.01098 -2.95958 D12 0.02342 -0.00042 -0.00261 -0.00993 -0.01258 0.01084 D13 -2.17410 0.00021 0.00134 0.01174 0.01301 -2.16110 D14 2.74178 -0.00021 0.00258 0.01722 0.01980 2.76158 D15 -0.10274 0.00038 0.00635 0.01889 0.02523 -0.07751 D16 0.79668 0.00058 0.00380 0.01002 0.01375 0.81043 D17 -0.57062 0.00015 0.00504 0.01549 0.02055 -0.55007 D18 2.86804 0.00075 0.00881 0.01716 0.02598 2.89402 D19 -0.03978 0.00028 0.00347 0.00523 0.00872 -0.03107 D20 3.11353 0.00024 0.00300 0.00802 0.01101 3.12454 D21 -3.00979 0.00018 0.00172 0.00879 0.01055 -2.99923 D22 0.14353 0.00014 0.00124 0.01158 0.01285 0.15638 D23 -0.83316 -0.00016 -0.00053 0.00222 0.00170 -0.83147 D24 0.56510 -0.00145 -0.00321 -0.01007 -0.01340 0.55171 D25 -2.89799 0.00000 -0.00769 0.00247 -0.00520 -2.90319 D26 2.13304 -0.00011 0.00114 -0.00152 -0.00039 2.13265 D27 -2.75188 -0.00140 -0.00154 -0.01382 -0.01549 -2.76736 D28 0.06822 0.00006 -0.00601 -0.00127 -0.00729 0.06093 D29 0.01977 -0.00005 -0.00216 0.00083 -0.00134 0.01844 D30 -3.12738 -0.00004 -0.00173 0.00128 -0.00047 -3.12785 D31 -3.13409 -0.00001 -0.00166 -0.00206 -0.00370 -3.13780 D32 0.00194 0.00001 -0.00123 -0.00162 -0.00284 -0.00090 D33 0.01211 -0.00013 -0.00091 -0.00309 -0.00402 0.00809 D34 -3.12888 -0.00009 -0.00069 -0.00673 -0.00743 -3.13631 D35 -3.12415 -0.00014 -0.00132 -0.00351 -0.00484 -3.12899 D36 0.01804 -0.00010 -0.00110 -0.00715 -0.00825 0.00979 D37 -0.89193 0.00038 -0.00310 -0.00516 -0.00822 -0.90015 D38 1.28121 0.00050 -0.00338 0.00251 -0.00086 1.28035 D39 -3.07981 0.00030 -0.00675 -0.00299 -0.00972 -3.08953 D40 -1.36045 0.00049 -0.00319 -0.00610 -0.00925 -1.36970 D41 0.81269 0.00062 -0.00347 0.00157 -0.00188 0.81081 D42 2.73486 0.00042 -0.00684 -0.00393 -0.01074 2.72411 D43 -2.62465 0.00000 -0.00340 -0.00985 -0.01321 -2.63786 D44 -0.45150 0.00013 -0.00368 -0.00217 -0.00585 -0.45735 D45 1.47066 -0.00007 -0.00705 -0.00768 -0.01471 1.45595 D46 1.05891 -0.00019 -0.00355 -0.01047 -0.01400 1.04491 D47 -3.05113 -0.00007 -0.00384 -0.00279 -0.00664 -3.05777 D48 -1.12897 -0.00027 -0.00721 -0.00830 -0.01550 -1.14447 D49 0.89706 -0.00065 0.00191 0.00159 0.00347 0.90053 D50 2.71699 -0.00094 0.00153 -0.00380 -0.00232 2.71468 D51 -0.96574 -0.00041 0.00157 -0.00208 -0.00050 -0.96625 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.063376 0.001800 NO RMS Displacement 0.013559 0.001200 NO Predicted change in Energy=-9.897909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859337 -1.435799 -0.002967 2 6 0 0.679690 -0.776179 0.549613 3 6 0 0.678040 0.691290 0.607894 4 6 0 1.848143 1.394165 0.087203 5 6 0 2.916384 0.723491 -0.400019 6 6 0 2.923925 -0.727418 -0.441770 7 1 0 1.847535 -2.525173 -0.030218 8 1 0 1.827256 2.483419 0.121383 9 1 0 3.796276 1.243392 -0.777684 10 1 0 3.812906 -1.215721 -0.839807 11 16 0 -1.719941 0.028207 -0.602400 12 6 0 -0.463031 -1.467245 0.821525 13 1 0 -1.227552 -1.138003 1.519478 14 1 0 -0.566452 -2.516572 0.573654 15 6 0 -0.462124 1.362411 0.946080 16 1 0 -1.221901 0.985777 1.624982 17 1 0 -0.556886 2.431222 0.787276 18 8 0 -3.051485 0.074992 -0.096966 19 8 0 -1.254720 0.024416 -1.946348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460140 0.000000 3 C 2.508610 1.468627 0.000000 4 C 2.831422 2.507887 1.460923 0.000000 5 C 2.436705 2.855452 2.455018 1.352156 0.000000 6 C 1.351924 2.453937 2.856315 2.436849 1.451529 7 H 1.089779 2.181524 3.481457 3.921097 3.439914 8 H 3.921322 3.482135 2.183831 1.089991 2.134340 9 H 3.395582 3.943791 3.456594 2.136816 1.089559 10 H 2.136625 3.455535 3.944606 3.395754 2.181217 11 S 3.913294 2.780719 2.766731 3.882347 4.692535 12 C 2.464583 1.362836 2.450910 3.750790 4.208556 13 H 3.454765 2.170052 2.794383 4.233579 4.931717 14 H 2.717538 2.140657 3.440975 4.621771 4.855531 15 C 3.757639 2.456521 1.365557 2.464957 3.692495 16 H 4.243617 2.806592 2.175078 3.457850 4.614632 17 H 4.627793 3.445726 2.141164 2.711044 4.048410 18 O 5.138823 3.881266 3.845257 5.077449 6.010645 19 O 3.950483 3.257716 3.271763 3.954655 4.503104 6 7 8 9 10 6 C 0.000000 7 H 2.135395 0.000000 8 H 3.439375 5.010927 0.000000 9 H 2.181267 4.307943 2.494600 0.000000 10 H 1.089569 2.496554 4.307010 2.459954 0.000000 11 S 4.707682 4.424254 4.374304 5.651199 5.675924 12 C 3.689815 2.680185 4.619888 5.295915 4.594228 13 H 4.609754 3.712406 4.939759 6.015550 5.565831 14 H 4.051529 2.488386 5.561860 5.915812 4.782139 15 C 4.214124 4.626121 2.679187 4.595595 5.302079 16 H 4.939067 4.948525 3.714984 5.569675 6.022547 17 H 4.858355 5.569146 2.475938 4.775988 5.919686 18 O 6.038897 5.546685 5.445209 6.979997 7.024074 19 O 4.504452 4.449263 4.452053 5.325808 5.333217 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.470801 1.086292 0.000000 14 H 3.031425 1.083153 1.797801 0.000000 15 C 2.399999 2.832397 2.677076 3.898217 0.000000 16 H 2.475119 2.690492 2.126406 3.715017 1.086289 17 H 3.009714 3.899748 3.704764 4.952413 1.084692 18 O 1.425013 3.149955 2.722312 3.652578 3.074115 19 O 1.422197 3.242368 3.655668 3.644275 3.283989 16 17 18 19 16 H 0.000000 17 H 1.798140 0.000000 18 O 2.672454 3.543547 0.000000 19 O 3.698607 3.708421 2.578980 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 1.818324 1.403934 -0.079953 2 6 0 0.661256 0.731850 -0.664338 3 6 0 0.642536 -0.736617 -0.653267 4 6 0 1.773024 -1.426798 -0.036874 5 6 0 2.822540 -0.745556 0.475720 6 6 0 2.847806 0.705513 0.449265 7 1 0 1.820078 2.493427 -0.104854 8 1 0 1.739007 -2.516137 -0.020674 9 1 0 3.673511 -1.256587 0.924978 10 1 0 3.720642 1.202339 0.871734 11 16 0 -1.807929 0.010473 0.391665 12 6 0 -0.455488 1.421846 -1.030548 13 1 0 -1.185673 1.068130 -1.752867 14 1 0 -0.557673 2.482932 -0.838515 15 6 0 -0.486844 -1.410361 -1.021120 16 1 0 -1.203597 -1.058196 -1.757508 17 1 0 -0.604759 -2.469212 -0.817436 18 8 0 -3.110759 -0.045561 -0.182925 19 8 0 -1.415940 0.073421 1.757324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672535 0.7026115 0.6589986 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 337.5292148787 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002909 -0.001174 -0.000767 Ang= 0.37 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) = 0.360845217318E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 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 0.000248044 -0.000527208 -0.000133593 2 6 0.001060971 0.001921725 -0.000117035 3 6 0.000075509 0.000081680 -0.000134713 4 6 0.000092022 0.000312343 0.000121720 5 6 0.000281120 -0.000124135 -0.000194591 6 6 0.000576519 0.000117286 -0.000203608 7 1 0.000083483 -0.000173919 -0.000192325 8 1 -0.000047129 0.000030386 0.000062837 9 1 0.000044456 0.000076412 0.000070084 10 1 0.000004916 -0.000081117 -0.000057400 11 16 -0.007028103 -0.000033721 -0.007204880 12 6 0.000592920 -0.004527026 0.004487742 13 1 -0.000172537 -0.000690022 -0.000031127 14 1 -0.000082318 -0.000385126 0.000025371 15 6 0.003964518 0.003860112 0.003614781 16 1 0.000045561 0.000348603 -0.000054311 17 1 -0.000342865 -0.000242403 0.000073129 18 8 0.000387110 -0.000409016 -0.000235259 19 8 0.000215801 0.000445146 0.000103177 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204880 RMS 0.001842667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005343477 RMS 0.000830925 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -9.83D-05 DEPred=-9.90D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 4.0363D+00 2.5057D-01 Trust test= 9.93D-01 RLast= 8.35D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00915 0.01262 0.01625 0.01743 0.01939 Eigenvalues --- 0.02085 0.02102 0.02103 0.02119 0.02125 Eigenvalues --- 0.02135 0.02544 0.02949 0.04215 0.05973 Eigenvalues --- 0.06099 0.07072 0.08009 0.08681 0.14279 Eigenvalues --- 0.14765 0.15929 0.15998 0.16006 0.16082 Eigenvalues --- 0.16708 0.18645 0.20730 0.21998 0.22360 Eigenvalues --- 0.23969 0.27426 0.31320 0.32432 0.32688 Eigenvalues --- 0.34751 0.34823 0.34851 0.34917 0.35405 Eigenvalues --- 0.40922 0.42063 0.43752 0.44577 0.45543 Eigenvalues --- 0.50613 0.63020 0.93884 1.001191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.73937212D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00271 -0.00271 Iteration 1 RMS(Cart)= 0.00679152 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75927 0.00112 0.00000 0.00126 0.00125 2.76052 R2 2.55477 0.00062 -0.00001 0.00102 0.00102 2.55578 R3 2.05938 0.00018 0.00000 0.00044 0.00044 2.05982 R4 2.77530 0.00089 0.00000 -0.00049 -0.00050 2.77480 R5 2.57539 0.00308 -0.00003 0.00462 0.00458 2.57997 R6 2.76074 0.00037 0.00001 0.00077 0.00077 2.76152 R7 2.58053 0.00066 -0.00001 -0.00023 -0.00024 2.58029 R8 2.55520 0.00048 -0.00001 0.00059 0.00059 2.55579 R9 2.05978 0.00003 0.00000 0.00008 0.00008 2.05987 R10 2.74299 0.00021 0.00000 -0.00025 -0.00024 2.74275 R11 2.05897 0.00005 0.00000 0.00020 0.00020 2.05917 R12 2.05899 0.00006 0.00000 0.00021 0.00021 2.05919 R13 4.56820 0.00534 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00476 0.00000 0.00000 0.00000 4.53534 R15 4.67730 0.00145 -0.00004 -0.00464 -0.00468 4.67262 R16 2.69288 -0.00046 0.00000 -0.00035 -0.00035 2.69253 R17 2.68756 -0.00003 0.00000 0.00021 0.00021 2.68777 R18 2.05279 -0.00011 0.00000 -0.00040 -0.00041 2.05239 R19 2.04686 0.00038 -0.00001 -0.00037 -0.00039 2.04648 R20 2.05279 0.00002 -0.00001 -0.00026 -0.00026 2.05253 R21 2.04977 -0.00022 -0.00001 -0.00123 -0.00124 2.04853 A1 2.12036 0.00008 0.00000 0.00074 0.00073 2.12109 A2 2.04014 0.00012 0.00000 0.00133 0.00134 2.04148 A3 2.12257 -0.00020 -0.00001 -0.00204 -0.00204 2.12052 A4 2.05705 -0.00032 0.00000 -0.00052 -0.00052 2.05653 A5 2.12216 -0.00005 -0.00001 -0.00351 -0.00350 2.11866 A6 2.09188 0.00041 0.00001 0.00394 0.00394 2.09582 A7 2.05521 0.00004 -0.00001 0.00001 -0.00001 2.05520 A8 2.09652 0.00014 0.00000 0.00092 0.00092 2.09744 A9 2.11829 -0.00016 0.00001 -0.00048 -0.00046 2.11783 A10 2.12064 0.00014 0.00000 0.00066 0.00066 2.12129 A11 2.04235 -0.00014 0.00000 0.00017 0.00018 2.04253 A12 2.12012 0.00000 -0.00001 -0.00084 -0.00084 2.11928 A13 2.10628 0.00008 0.00000 -0.00020 -0.00020 2.10608 A14 2.12495 -0.00010 0.00000 -0.00112 -0.00112 2.12383 A15 2.05194 0.00003 0.00000 0.00132 0.00132 2.05327 A16 2.10636 -0.00002 0.00000 -0.00051 -0.00051 2.10585 A17 2.12497 -0.00005 0.00000 -0.00100 -0.00100 2.12396 A18 2.05185 0.00007 0.00000 0.00150 0.00151 2.05336 A19 1.25703 -0.00054 0.00000 0.00338 0.00339 1.26042 A20 1.16433 -0.00021 0.00000 0.00467 0.00469 1.16902 A21 1.87259 -0.00024 -0.00001 -0.00462 -0.00464 1.86795 A22 1.96589 0.00027 0.00001 0.00309 0.00311 1.96900 A23 1.81586 0.00050 0.00001 0.00478 0.00480 1.82066 A24 2.02611 -0.00034 -0.00001 -0.00486 -0.00487 2.02124 A25 1.42643 0.00049 0.00000 0.00240 0.00243 1.42886 A26 2.47447 -0.00060 -0.00001 -0.00466 -0.00471 2.46977 A27 2.26649 0.00005 0.00000 -0.00024 -0.00023 2.26626 A28 1.57555 -0.00029 -0.00003 -0.00491 -0.00492 1.57063 A29 2.17077 -0.00012 0.00001 0.00601 0.00603 2.17680 A30 2.12427 0.00038 0.00000 -0.00016 -0.00014 2.12413 A31 1.39492 0.00035 0.00000 0.00533 0.00534 1.40026 A32 1.99859 0.00001 0.00004 0.00531 0.00534 2.00393 A33 1.95353 -0.00029 -0.00002 -0.00680 -0.00684 1.94669 A34 1.57538 0.00059 -0.00002 -0.00053 -0.00055 1.57483 A35 2.17531 0.00043 0.00001 0.00191 0.00192 2.17723 A36 2.11876 0.00001 0.00001 0.00261 0.00262 2.12139 A37 1.95200 -0.00011 -0.00002 -0.00500 -0.00502 1.94698 A38 3.69415 0.00061 -0.00001 0.00208 0.00207 3.69621 A39 2.07173 0.00005 0.00002 0.00630 0.00632 2.07804 D1 0.00693 0.00012 0.00002 0.00640 0.00641 0.01334 D2 2.98172 0.00041 0.00002 0.00618 0.00620 2.98793 D3 3.13202 0.00006 0.00002 0.00831 0.00833 3.14035 D4 -0.17637 0.00036 0.00002 0.00809 0.00812 -0.16825 D5 -0.02066 0.00007 0.00000 0.00115 0.00115 -0.01951 D6 3.12386 -0.00002 0.00001 0.00219 0.00221 3.12607 D7 3.13822 0.00012 0.00000 -0.00089 -0.00088 3.13733 D8 -0.00045 0.00004 0.00001 0.00015 0.00017 -0.00028 D9 0.01821 -0.00026 -0.00003 -0.01055 -0.01058 0.00763 D10 2.98863 -0.00019 -0.00003 -0.00772 -0.00775 2.98088 D11 -2.95958 -0.00050 -0.00003 -0.00961 -0.00964 -2.96922 D12 0.01084 -0.00044 -0.00003 -0.00678 -0.00681 0.00403 D13 -2.16110 0.00005 0.00004 0.00350 0.00353 -2.15757 D14 2.76158 -0.00019 0.00005 0.00127 0.00133 2.76291 D15 -0.07751 -0.00001 0.00007 0.00647 0.00654 -0.07097 D16 0.81043 0.00028 0.00004 0.00284 0.00288 0.81331 D17 -0.55007 0.00004 0.00006 0.00061 0.00067 -0.54940 D18 2.89402 0.00022 0.00007 0.00581 0.00588 2.89990 D19 -0.03107 0.00022 0.00002 0.00770 0.00773 -0.02334 D20 3.12454 0.00013 0.00003 0.00755 0.00758 3.13212 D21 -2.99923 0.00012 0.00003 0.00468 0.00472 -2.99452 D22 0.15638 0.00004 0.00003 0.00454 0.00457 0.16095 D23 -0.83147 0.00013 0.00000 0.00549 0.00549 -0.82597 D24 0.55171 -0.00128 -0.00004 0.00204 0.00199 0.55370 D25 -2.90319 0.00008 -0.00001 -0.00081 -0.00082 -2.90401 D26 2.13265 0.00021 0.00000 0.00848 0.00848 2.14113 D27 -2.76736 -0.00120 -0.00004 0.00503 0.00498 -2.76238 D28 0.06093 0.00017 -0.00002 0.00219 0.00216 0.06309 D29 0.01844 -0.00003 0.00000 -0.00021 -0.00021 0.01823 D30 -3.12785 -0.00004 0.00000 -0.00025 -0.00025 -3.12810 D31 -3.13780 0.00005 -0.00001 -0.00004 -0.00005 -3.13785 D32 -0.00090 0.00005 -0.00001 -0.00009 -0.00009 -0.00099 D33 0.00809 -0.00012 -0.00001 -0.00445 -0.00447 0.00363 D34 -3.13631 -0.00004 -0.00002 -0.00546 -0.00548 3.14140 D35 -3.12899 -0.00011 -0.00001 -0.00441 -0.00442 -3.13341 D36 0.00979 -0.00003 -0.00002 -0.00541 -0.00543 0.00435 D37 -0.90015 0.00062 -0.00002 0.00183 0.00181 -0.89834 D38 1.28035 0.00052 0.00000 0.00839 0.00837 1.28873 D39 -3.08953 0.00035 -0.00003 0.00302 0.00300 -3.08653 D40 -1.36970 0.00076 -0.00003 0.00201 0.00198 -1.36771 D41 0.81081 0.00066 -0.00001 0.00856 0.00855 0.81935 D42 2.72411 0.00049 -0.00003 0.00320 0.00317 2.72728 D43 -2.63786 0.00015 -0.00004 -0.00551 -0.00553 -2.64339 D44 -0.45735 0.00005 -0.00002 0.00105 0.00103 -0.45632 D45 1.45595 -0.00013 -0.00004 -0.00432 -0.00434 1.45161 D46 1.04491 0.00003 -0.00004 -0.00300 -0.00302 1.04189 D47 -3.05777 -0.00007 -0.00002 0.00356 0.00354 -3.05423 D48 -1.14447 -0.00025 -0.00004 -0.00180 -0.00183 -1.14630 D49 0.90053 -0.00008 0.00001 -0.00163 -0.00163 0.89890 D50 2.71468 -0.00057 -0.00001 -0.00725 -0.00726 2.70742 D51 -0.96625 -0.00023 0.00000 -0.00744 -0.00744 -0.97369 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.024461 0.001800 NO RMS Displacement 0.006790 0.001200 NO Predicted change in Energy=-3.412614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855510 -1.433843 -0.007470 2 6 0 0.677953 -0.773118 0.549979 3 6 0 0.677524 0.694163 0.606359 4 6 0 1.851838 1.395302 0.091690 5 6 0 2.919301 0.723566 -0.396632 6 6 0 2.922117 -0.727008 -0.445520 7 1 0 1.841372 -2.523232 -0.041473 8 1 0 1.835144 2.484501 0.130965 9 1 0 3.801208 1.243706 -0.769545 10 1 0 3.807646 -1.217659 -0.848635 11 16 0 -1.719008 0.024143 -0.601340 12 6 0 -0.463694 -1.468893 0.826524 13 1 0 -1.230426 -1.146996 1.525143 14 1 0 -0.562555 -2.519733 0.584164 15 6 0 -0.462360 1.367833 0.939871 16 1 0 -1.225140 0.996187 1.617937 17 1 0 -0.556944 2.435985 0.781000 18 8 0 -3.051029 0.062048 -0.096948 19 8 0 -1.253055 0.023721 -1.945158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460804 0.000000 3 C 2.508555 1.468363 0.000000 4 C 2.830885 2.508003 1.461333 0.000000 5 C 2.436701 2.856532 2.456098 1.352467 0.000000 6 C 1.352463 2.455487 2.857337 2.436862 1.451400 7 H 1.090011 2.183177 3.482220 3.920810 3.439443 8 H 3.920842 3.482347 2.184352 1.090034 2.134162 9 H 3.396436 3.945053 3.457241 2.136528 1.089666 10 H 2.136616 3.456691 3.945850 3.396611 2.182159 11 S 3.905840 2.776073 2.766013 3.887326 4.695211 12 C 2.464850 1.365262 2.455537 3.755700 4.212795 13 H 3.457482 2.175463 2.806119 4.244810 4.940896 14 H 2.715921 2.142591 3.444912 4.625940 4.858422 15 C 3.757575 2.456828 1.365430 2.464889 3.692825 16 H 4.247046 2.809402 2.175923 3.457820 4.616189 17 H 4.627871 3.446256 2.142045 2.713005 4.050120 18 O 5.130285 3.875735 3.846598 5.084413 6.014337 19 O 3.942374 3.254144 3.269078 3.958579 4.505138 6 7 8 9 10 6 C 0.000000 7 H 2.134873 0.000000 8 H 3.439133 5.010705 0.000000 9 H 2.182089 4.308233 2.493170 0.000000 10 H 1.089679 2.494446 4.307710 2.462645 0.000000 11 S 4.704100 4.413488 4.384247 5.655830 5.669844 12 C 3.692182 2.679250 4.625773 5.300474 4.594956 13 H 4.615573 3.712715 4.952698 6.024815 5.569738 14 H 4.051796 2.484009 5.567469 5.919327 4.779849 15 C 4.214542 4.627160 2.679515 4.595164 5.302497 16 H 4.942368 4.954135 3.713691 5.570055 6.026112 17 H 4.859295 5.569759 2.479311 4.776946 5.920682 18 O 6.035113 5.533746 5.458471 6.985833 7.017414 19 O 4.499397 4.436944 4.461244 5.330667 5.324855 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.476330 1.086077 0.000000 14 H 3.035475 1.082949 1.793293 0.000000 15 C 2.400000 2.838990 2.693851 3.905092 0.000000 16 H 2.472643 2.698658 2.145197 3.724164 1.086153 17 H 3.013011 3.906256 3.720898 4.959629 1.084036 18 O 1.424826 3.144977 2.721684 3.649933 3.079168 19 O 1.422308 3.245491 3.662524 3.652865 3.279517 16 17 18 19 16 H 0.000000 17 H 1.794427 0.000000 18 O 2.673446 3.553425 0.000000 19 O 3.693524 3.706147 2.578771 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 1.810239 1.405871 -0.079429 2 6 0 0.656997 0.728073 -0.666429 3 6 0 0.643304 -0.740137 -0.650185 4 6 0 1.780485 -1.424565 -0.038736 5 6 0 2.827627 -0.738296 0.472824 6 6 0 2.843920 0.712835 0.450062 7 1 0 1.806392 2.495679 -0.100108 8 1 0 1.753832 -2.514187 -0.024992 9 1 0 3.682449 -1.246574 0.918138 10 1 0 3.711957 1.215529 0.875750 11 16 0 -1.806937 0.009512 0.391533 12 6 0 -0.460392 1.418760 -1.038362 13 1 0 -1.192096 1.068847 -1.760672 14 1 0 -0.560432 2.481187 -0.853921 15 6 0 -0.484470 -1.419998 -1.011172 16 1 0 -1.205633 -1.076264 -1.747038 17 1 0 -0.599285 -2.478049 -0.805068 18 8 0 -3.110343 -0.042314 -0.181681 19 8 0 -1.413714 0.073113 1.756924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9661009 0.7029534 0.6589464 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 337.4919764833 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001284 -0.000229 -0.000892 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.356621251103E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0001 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 0.000351198 -0.000147141 -0.000193705 2 6 -0.000638821 0.000160890 0.000275517 3 6 0.000393895 -0.000072391 -0.000107615 4 6 0.000080556 0.000061309 -0.000026256 5 6 0.000012406 0.000016991 -0.000051731 6 6 0.000021947 -0.000089353 -0.000025854 7 1 -0.000046618 -0.000029415 -0.000053345 8 1 -0.000127907 -0.000010263 0.000060019 9 1 0.000034815 -0.000056852 0.000070379 10 1 -0.000006363 0.000057745 0.000015961 11 16 -0.006818771 -0.000167579 -0.007224446 12 6 0.002655942 -0.002896644 0.004053355 13 1 0.000149242 -0.000057685 -0.000158316 14 1 0.000081961 -0.000424632 -0.000359537 15 6 0.003511792 0.003469250 0.003952844 16 1 0.000064559 0.000046258 -0.000007154 17 1 -0.000113227 0.000084209 -0.000211233 18 8 0.000193048 -0.000334396 -0.000141761 19 8 0.000200346 0.000389702 0.000132877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007224446 RMS 0.001738759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094343 RMS 0.000729860 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.22D-05 DEPred=-3.41D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 4.0363D+00 1.2945D-01 Trust test= 1.24D+00 RLast= 4.31D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00898 0.01130 0.01612 0.01635 0.01913 Eigenvalues --- 0.02087 0.02101 0.02103 0.02116 0.02123 Eigenvalues --- 0.02151 0.02542 0.02888 0.04367 0.05349 Eigenvalues --- 0.06301 0.06660 0.07841 0.08591 0.14445 Eigenvalues --- 0.15193 0.15966 0.15999 0.16006 0.16192 Eigenvalues --- 0.16711 0.18691 0.20392 0.21999 0.22445 Eigenvalues --- 0.24048 0.27526 0.31425 0.32436 0.33644 Eigenvalues --- 0.34767 0.34828 0.34869 0.34926 0.35478 Eigenvalues --- 0.41303 0.42054 0.43809 0.44880 0.45830 Eigenvalues --- 0.51428 0.62995 0.93649 1.001241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.40212150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31287 -0.25654 -0.05634 Iteration 1 RMS(Cart)= 0.00529602 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76052 0.00043 0.00037 0.00098 0.00135 2.76187 R2 2.55578 0.00004 0.00018 -0.00010 0.00008 2.55587 R3 2.05982 0.00003 0.00014 0.00010 0.00024 2.06006 R4 2.77480 0.00060 -0.00020 -0.00051 -0.00072 2.77408 R5 2.57997 0.00024 0.00077 -0.00108 -0.00031 2.57966 R6 2.76152 -0.00005 0.00043 -0.00014 0.00028 2.76180 R7 2.58029 0.00050 -0.00028 0.00030 0.00003 2.58032 R8 2.55579 0.00007 0.00005 0.00003 0.00008 2.55587 R9 2.05987 -0.00001 0.00003 -0.00004 -0.00001 2.05986 R10 2.74275 0.00006 -0.00007 -0.00006 -0.00012 2.74263 R11 2.05917 -0.00002 0.00007 -0.00009 -0.00002 2.05915 R12 2.05919 -0.00004 0.00007 -0.00014 -0.00007 2.05912 R13 4.56820 0.00509 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00458 0.00000 0.00000 0.00000 4.53534 R15 4.67262 0.00141 -0.00240 0.00003 -0.00236 4.67026 R16 2.69253 -0.00024 -0.00013 -0.00033 -0.00046 2.69207 R17 2.68777 -0.00006 0.00008 -0.00008 0.00000 2.68777 R18 2.05239 -0.00022 -0.00018 -0.00104 -0.00122 2.05117 R19 2.04648 0.00049 -0.00041 0.00165 0.00124 2.04772 R20 2.05253 -0.00005 -0.00019 0.00021 0.00003 2.05256 R21 2.04853 0.00012 -0.00054 0.00029 -0.00025 2.04828 A1 2.12109 0.00003 0.00028 0.00015 0.00041 2.12150 A2 2.04148 -0.00004 0.00050 -0.00013 0.00037 2.04185 A3 2.12052 0.00000 -0.00076 -0.00002 -0.00078 2.11975 A4 2.05653 -0.00026 -0.00012 -0.00055 -0.00068 2.05585 A5 2.11866 -0.00011 -0.00131 -0.00113 -0.00242 2.11624 A6 2.09582 0.00041 0.00140 0.00157 0.00296 2.09878 A7 2.05520 0.00010 -0.00013 0.00049 0.00035 2.05555 A8 2.09744 0.00006 0.00029 -0.00031 -0.00003 2.09741 A9 2.11783 -0.00015 -0.00003 -0.00016 -0.00018 2.11765 A10 2.12129 0.00000 0.00027 -0.00003 0.00024 2.12153 A11 2.04253 -0.00015 0.00015 -0.00102 -0.00086 2.04167 A12 2.11928 0.00015 -0.00042 0.00103 0.00061 2.11989 A13 2.10608 0.00005 -0.00007 -0.00008 -0.00015 2.10593 A14 2.12383 0.00002 -0.00043 0.00032 -0.00011 2.12372 A15 2.05327 -0.00008 0.00050 -0.00024 0.00026 2.05353 A16 2.10585 0.00007 -0.00018 -0.00001 -0.00019 2.10566 A17 2.12396 0.00001 -0.00040 0.00025 -0.00015 2.12382 A18 2.05336 -0.00008 0.00057 -0.00024 0.00034 2.05370 A19 1.26042 -0.00100 0.00103 0.00051 0.00154 1.26196 A20 1.16902 -0.00051 0.00153 0.00128 0.00283 1.17184 A21 1.86795 0.00004 -0.00170 -0.00310 -0.00481 1.86313 A22 1.96900 0.00010 0.00114 0.00236 0.00351 1.97251 A23 1.82066 0.00048 0.00171 0.00341 0.00513 1.82579 A24 2.02124 -0.00015 -0.00178 -0.00347 -0.00525 2.01599 A25 1.42886 0.00047 0.00081 0.00201 0.00285 1.43171 A26 2.46977 -0.00042 -0.00170 -0.00349 -0.00522 2.46455 A27 2.26626 0.00004 0.00002 0.00028 0.00031 2.26656 A28 1.57063 0.00036 -0.00210 0.00068 -0.00141 1.56922 A29 2.17680 -0.00017 0.00218 0.00135 0.00352 2.18032 A30 2.12413 0.00007 0.00005 -0.00228 -0.00222 2.12191 A31 1.40026 -0.00008 0.00171 0.00061 0.00232 1.40259 A32 2.00393 -0.00032 0.00253 -0.00215 0.00037 2.00430 A33 1.94669 0.00008 -0.00259 0.00134 -0.00125 1.94544 A34 1.57483 0.00064 -0.00054 0.00171 0.00117 1.57600 A35 2.17723 0.00028 0.00091 0.00003 0.00094 2.17816 A36 2.12139 -0.00019 0.00103 0.00034 0.00136 2.12275 A37 1.94698 0.00022 -0.00195 0.00050 -0.00146 1.94552 A38 3.69621 0.00045 0.00049 0.00205 0.00253 3.69875 A39 2.07804 -0.00006 0.00236 -0.00481 -0.00245 2.07559 D1 0.01334 0.00008 0.00234 0.00345 0.00578 0.01913 D2 2.98793 0.00036 0.00232 0.00284 0.00517 2.99309 D3 3.14035 0.00001 0.00303 0.00309 0.00612 -3.13671 D4 -0.16825 0.00028 0.00302 0.00248 0.00551 -0.16274 D5 -0.01951 0.00004 0.00045 -0.00113 -0.00068 -0.02019 D6 3.12607 -0.00005 0.00098 -0.00168 -0.00070 3.12537 D7 3.13733 0.00013 -0.00029 -0.00076 -0.00105 3.13628 D8 -0.00028 0.00003 0.00024 -0.00130 -0.00106 -0.00134 D9 0.00763 -0.00017 -0.00392 -0.00301 -0.00692 0.00071 D10 2.98088 -0.00011 -0.00312 -0.00288 -0.00600 2.97488 D11 -2.96922 -0.00039 -0.00364 -0.00214 -0.00578 -2.97501 D12 0.00403 -0.00034 -0.00284 -0.00202 -0.00486 -0.00084 D13 -2.15757 0.00004 0.00184 0.00045 0.00228 -2.15528 D14 2.76291 -0.00015 0.00153 -0.00058 0.00095 2.76386 D15 -0.07097 -0.00007 0.00347 -0.00250 0.00097 -0.07000 D16 0.81331 0.00026 0.00168 -0.00038 0.00129 0.81460 D17 -0.54940 0.00007 0.00137 -0.00141 -0.00004 -0.54944 D18 2.89990 0.00015 0.00330 -0.00333 -0.00002 2.89988 D19 -0.02334 0.00014 0.00291 0.00036 0.00327 -0.02007 D20 3.13212 0.00009 0.00299 0.00143 0.00442 3.13655 D21 -2.99452 0.00006 0.00207 0.00025 0.00232 -2.99219 D22 0.16095 0.00001 0.00215 0.00132 0.00347 0.16442 D23 -0.82597 0.00003 0.00181 0.00286 0.00467 -0.82130 D24 0.55370 -0.00123 -0.00013 0.00405 0.00390 0.55760 D25 -2.90401 0.00009 -0.00055 0.00768 0.00713 -2.89689 D26 2.14113 0.00012 0.00263 0.00305 0.00568 2.14681 D27 -2.76238 -0.00115 0.00069 0.00424 0.00491 -2.75747 D28 0.06309 0.00018 0.00027 0.00787 0.00813 0.07122 D29 0.01823 -0.00001 -0.00014 0.00204 0.00190 0.02012 D30 -3.12810 0.00000 -0.00011 0.00266 0.00256 -3.12555 D31 -3.13785 0.00004 -0.00022 0.00090 0.00068 -3.13717 D32 -0.00099 0.00005 -0.00019 0.00153 0.00134 0.00035 D33 0.00363 -0.00008 -0.00162 -0.00170 -0.00332 0.00030 D34 3.14140 0.00001 -0.00213 -0.00118 -0.00331 3.13808 D35 -3.13341 -0.00009 -0.00166 -0.00230 -0.00396 -3.13737 D36 0.00435 0.00000 -0.00217 -0.00178 -0.00395 0.00041 D37 -0.89834 0.00048 0.00010 0.00201 0.00212 -0.89623 D38 1.28873 0.00024 0.00257 0.00317 0.00573 1.29446 D39 -3.08653 0.00030 0.00039 0.00495 0.00534 -3.08119 D40 -1.36771 0.00053 0.00010 0.00195 0.00206 -1.36566 D41 0.81935 0.00029 0.00257 0.00311 0.00567 0.82502 D42 2.72728 0.00035 0.00039 0.00489 0.00528 2.73256 D43 -2.64339 0.00023 -0.00247 -0.00265 -0.00511 -2.64849 D44 -0.45632 -0.00001 -0.00001 -0.00149 -0.00149 -0.45781 D45 1.45161 0.00005 -0.00219 0.00029 -0.00188 1.44972 D46 1.04189 -0.00003 -0.00173 -0.00207 -0.00379 1.03810 D47 -3.05423 -0.00027 0.00073 -0.00091 -0.00017 -3.05440 D48 -1.14630 -0.00021 -0.00145 0.00087 -0.00056 -1.14686 D49 0.89890 -0.00051 -0.00031 -0.00223 -0.00255 0.89635 D50 2.70742 -0.00078 -0.00240 -0.00636 -0.00877 2.69865 D51 -0.97369 -0.00024 -0.00236 -0.00574 -0.00809 -0.98178 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.024730 0.001800 NO RMS Displacement 0.005296 0.001200 NO Predicted change in Energy=-1.296726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852727 -1.432706 -0.010882 2 6 0 0.676703 -0.770898 0.550380 3 6 0 0.677864 0.696053 0.605384 4 6 0 1.854740 1.395807 0.094272 5 6 0 2.921971 0.723046 -0.393268 6 6 0 2.921098 -0.727293 -0.447058 7 1 0 1.836011 -2.522025 -0.049712 8 1 0 1.839800 2.484900 0.136935 9 1 0 3.806449 1.242326 -0.761225 10 1 0 3.805036 -1.219127 -0.852114 11 16 0 -1.720667 0.021658 -0.599092 12 6 0 -0.462911 -1.468669 0.829453 13 1 0 -1.230280 -1.151455 1.528508 14 1 0 -0.558177 -2.520360 0.586404 15 6 0 -0.462120 1.371348 0.935310 16 1 0 -1.225983 1.003538 1.614276 17 1 0 -0.558828 2.438163 0.769772 18 8 0 -3.052080 0.048961 -0.093105 19 8 0 -1.255951 0.027405 -1.943327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461519 0.000000 3 C 2.508326 1.467982 0.000000 4 C 2.830468 2.508070 1.461482 0.000000 5 C 2.436549 2.857196 2.456431 1.352511 0.000000 6 C 1.352507 2.456439 2.857559 2.436742 1.451336 7 H 1.090138 2.184159 3.482309 3.920521 3.439160 8 H 3.920415 3.481947 2.183922 1.090031 2.134558 9 H 3.396446 3.945718 3.457468 2.136493 1.089654 10 H 2.136539 3.457509 3.946064 3.396643 2.182289 11 S 3.902603 2.774313 2.767404 3.892631 4.699829 12 C 2.463663 1.365095 2.457151 3.757289 4.213797 13 H 3.457420 2.176727 2.811842 4.250050 4.944509 14 H 2.711493 2.141691 3.445789 4.626091 4.857043 15 C 3.757195 2.456483 1.365444 2.464910 3.692897 16 H 4.249103 2.810820 2.176475 3.457620 4.616755 17 H 4.626947 3.445684 2.142750 2.714427 4.050956 18 O 5.124376 3.871700 3.849557 5.091756 6.019449 19 O 3.940831 3.254384 3.268434 3.962415 4.510170 6 7 8 9 10 6 C 0.000000 7 H 2.134563 0.000000 8 H 3.439249 5.010404 0.000000 9 H 2.182188 4.308040 2.493671 0.000000 10 H 1.089641 2.493682 4.308154 2.463131 0.000000 11 S 4.704256 4.407051 4.391608 5.662626 5.668947 12 C 3.691969 2.677225 4.627393 5.301621 4.594052 13 H 4.617003 3.710982 4.958321 6.028409 5.570130 14 H 4.048269 2.477253 5.568208 5.918097 4.774952 15 C 4.214428 4.627097 2.678849 4.595167 5.302270 16 H 4.944002 4.957243 3.711602 5.570045 6.027808 17 H 4.859081 5.568686 2.481145 4.778035 5.920270 18 O 6.033797 5.523159 5.469662 6.993563 7.014569 19 O 4.500681 4.432336 4.466592 5.338660 5.325239 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.478580 1.085430 0.000000 14 H 3.036221 1.083606 1.792536 0.000000 15 C 2.399999 2.841989 2.703053 3.908498 0.000000 16 H 2.471396 2.703707 2.156704 3.730997 1.086170 17 H 3.010507 3.908464 3.729864 4.961912 1.083904 18 O 1.424580 3.139762 2.718379 3.644543 3.084516 19 O 1.422309 3.248916 3.666608 3.657531 3.274585 16 17 18 19 16 H 0.000000 17 H 1.793441 0.000000 18 O 2.676003 3.559374 0.000000 19 O 3.689210 3.695760 2.578733 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 1.805075 1.407627 -0.076007 2 6 0 0.654546 0.726461 -0.666206 3 6 0 0.645090 -0.741385 -0.648619 4 6 0 1.786568 -1.422566 -0.041207 5 6 0 2.832489 -0.733414 0.469090 6 6 0 2.842144 0.717779 0.451127 7 1 0 1.796373 2.497615 -0.091926 8 1 0 1.763867 -2.512311 -0.030819 9 1 0 3.691287 -1.239548 0.909137 10 1 0 3.707762 1.223335 0.878255 11 16 0 -1.807847 0.007886 0.390714 12 6 0 -0.462099 1.416963 -1.040099 13 1 0 -1.194050 1.070411 -1.762807 14 1 0 -0.560457 2.480051 -0.854700 15 6 0 -0.481893 -1.424746 -1.005498 16 1 0 -1.205089 -1.086162 -1.741782 17 1 0 -0.597125 -2.481341 -0.792948 18 8 0 -3.110622 -0.035802 -0.184001 19 8 0 -1.415445 0.065984 1.756586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9670647 0.7027142 0.6584621 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 337.4708544889 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000042 -0.000612 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.354863155411E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 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 0.000254293 -0.000007988 -0.000105369 2 6 -0.000049313 -0.000182949 0.000095190 3 6 0.000363003 0.000065370 -0.000062066 4 6 -0.000009448 -0.000002356 -0.000019637 5 6 -0.000043608 0.000116559 0.000021034 6 6 -0.000117569 -0.000119990 0.000047265 7 1 -0.000087157 0.000048790 0.000023531 8 1 -0.000074717 -0.000011086 0.000009311 9 1 0.000017664 -0.000066323 0.000015943 10 1 0.000007926 0.000072143 0.000000939 11 16 -0.006557931 -0.000218280 -0.007254075 12 6 0.002672319 -0.003213505 0.003743747 13 1 0.000083699 0.000216524 -0.000031079 14 1 0.000011400 -0.000224689 -0.000297103 15 6 0.003093038 0.003331165 0.003850266 16 1 0.000144771 -0.000067456 0.000002467 17 1 0.000115619 0.000182723 -0.000107397 18 8 -0.000008286 -0.000251249 -0.000061017 19 8 0.000184297 0.000332598 0.000128050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007254075 RMS 0.001693574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055656 RMS 0.000718588 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.76D-05 DEPred=-1.30D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.0363D+00 1.0127D-01 Trust test= 1.36D+00 RLast= 3.38D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00821 0.01073 0.01542 0.01632 0.01901 Eigenvalues --- 0.02080 0.02098 0.02103 0.02113 0.02123 Eigenvalues --- 0.02149 0.02533 0.02817 0.04254 0.04478 Eigenvalues --- 0.06411 0.06504 0.07600 0.08801 0.14339 Eigenvalues --- 0.15766 0.15943 0.16000 0.16066 0.16368 Eigenvalues --- 0.16707 0.19239 0.20235 0.22005 0.22539 Eigenvalues --- 0.24114 0.27478 0.31934 0.32447 0.33158 Eigenvalues --- 0.34767 0.34827 0.34863 0.35024 0.35498 Eigenvalues --- 0.41236 0.42324 0.43869 0.44778 0.46017 Eigenvalues --- 0.51691 0.63905 0.93774 1.001421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.90859409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73078 -0.79892 0.02085 0.04730 Iteration 1 RMS(Cart)= 0.00403046 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76187 0.00006 0.00092 0.00012 0.00104 2.76291 R2 2.55587 -0.00006 0.00011 -0.00035 -0.00025 2.55562 R3 2.06006 -0.00005 0.00014 -0.00017 -0.00003 2.06003 R4 2.77408 0.00066 -0.00045 0.00005 -0.00040 2.77369 R5 2.57966 0.00039 0.00002 0.00030 0.00032 2.57998 R6 2.76180 -0.00015 0.00000 0.00019 0.00019 2.76199 R7 2.58032 0.00042 0.00021 -0.00006 0.00014 2.58046 R8 2.55587 -0.00006 0.00013 -0.00041 -0.00027 2.55560 R9 2.05986 -0.00001 -0.00001 -0.00001 -0.00002 2.05983 R10 2.74263 0.00007 -0.00008 0.00021 0.00013 2.74276 R11 2.05915 -0.00002 -0.00004 -0.00003 -0.00007 2.05908 R12 2.05912 -0.00003 -0.00007 -0.00003 -0.00010 2.05903 R13 4.56820 0.00506 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00454 0.00000 0.00000 0.00000 4.53534 R15 4.67026 0.00139 -0.00062 -0.00081 -0.00143 4.66883 R16 2.69207 -0.00002 -0.00030 -0.00010 -0.00040 2.69166 R17 2.68777 -0.00006 -0.00003 -0.00010 -0.00012 2.68765 R18 2.05117 -0.00002 -0.00082 -0.00007 -0.00089 2.05027 R19 2.04772 0.00028 0.00117 0.00008 0.00126 2.04898 R20 2.05256 -0.00013 0.00013 -0.00032 -0.00018 2.05239 R21 2.04828 0.00019 0.00003 0.00010 0.00012 2.04840 A1 2.12150 0.00001 0.00021 0.00000 0.00020 2.12171 A2 2.04185 -0.00010 0.00011 -0.00040 -0.00028 2.04156 A3 2.11975 0.00008 -0.00032 0.00041 0.00008 2.11983 A4 2.05585 -0.00021 -0.00050 -0.00025 -0.00075 2.05510 A5 2.11624 0.00006 -0.00135 0.00046 -0.00089 2.11535 A6 2.09878 0.00019 0.00175 -0.00032 0.00144 2.10022 A7 2.05555 0.00009 0.00037 0.00021 0.00058 2.05613 A8 2.09741 0.00014 -0.00009 -0.00052 -0.00061 2.09680 A9 2.11765 -0.00022 -0.00019 0.00020 0.00001 2.11766 A10 2.12153 -0.00004 0.00007 -0.00011 -0.00004 2.12149 A11 2.04167 -0.00005 -0.00072 0.00003 -0.00069 2.04098 A12 2.11989 0.00010 0.00064 0.00008 0.00072 2.12060 A13 2.10593 0.00004 -0.00009 -0.00006 -0.00015 2.10578 A14 2.12372 0.00004 0.00006 0.00021 0.00027 2.12399 A15 2.05353 -0.00008 0.00003 -0.00015 -0.00012 2.05341 A16 2.10566 0.00011 -0.00009 0.00020 0.00010 2.10576 A17 2.12382 0.00002 0.00003 0.00012 0.00015 2.12397 A18 2.05370 -0.00012 0.00006 -0.00032 -0.00026 2.05344 A19 1.26196 -0.00105 0.00092 -0.00046 0.00046 1.26242 A20 1.17184 -0.00060 0.00169 -0.00077 0.00092 1.17276 A21 1.86313 0.00011 -0.00299 -0.00246 -0.00546 1.85767 A22 1.97251 0.00007 0.00222 0.00222 0.00444 1.97696 A23 1.82579 0.00040 0.00325 0.00256 0.00582 1.83161 A24 2.01599 -0.00006 -0.00329 -0.00326 -0.00654 2.00945 A25 1.43171 0.00045 0.00188 0.00199 0.00389 1.43560 A26 2.46455 -0.00035 -0.00330 -0.00332 -0.00663 2.45792 A27 2.26656 0.00003 0.00016 0.00074 0.00090 2.26746 A28 1.56922 0.00048 -0.00023 -0.00005 -0.00028 1.56893 A29 2.18032 -0.00023 0.00192 -0.00043 0.00148 2.18180 A30 2.12191 0.00007 -0.00169 -0.00020 -0.00190 2.12001 A31 1.40259 -0.00019 0.00131 -0.00039 0.00091 1.40350 A32 2.00430 -0.00038 -0.00081 -0.00098 -0.00180 2.00251 A33 1.94544 0.00014 -0.00008 0.00101 0.00094 1.94638 A34 1.57600 0.00069 0.00120 0.00031 0.00150 1.57749 A35 2.17816 0.00019 0.00030 -0.00024 0.00006 2.17822 A36 2.12275 -0.00032 0.00064 -0.00034 0.00031 2.12306 A37 1.94552 0.00039 -0.00040 0.00010 -0.00031 1.94521 A38 3.69875 0.00038 0.00184 -0.00003 0.00181 3.70055 A39 2.07559 0.00005 -0.00255 0.00217 -0.00038 2.07521 D1 0.01913 0.00004 0.00351 0.00095 0.00446 0.02358 D2 2.99309 0.00029 0.00303 0.00022 0.00325 2.99634 D3 -3.13671 -0.00003 0.00355 0.00134 0.00489 -3.13182 D4 -0.16274 0.00023 0.00307 0.00061 0.00368 -0.15906 D5 -0.02019 0.00005 -0.00065 -0.00049 -0.00115 -0.02134 D6 3.12537 -0.00002 -0.00090 0.00055 -0.00035 3.12502 D7 3.13628 0.00012 -0.00069 -0.00090 -0.00160 3.13469 D8 -0.00134 0.00005 -0.00094 0.00014 -0.00080 -0.00214 D9 0.00071 -0.00012 -0.00383 -0.00060 -0.00443 -0.00372 D10 2.97488 -0.00006 -0.00327 -0.00127 -0.00454 2.97034 D11 -2.97501 -0.00036 -0.00305 0.00005 -0.00300 -2.97801 D12 -0.00084 -0.00030 -0.00249 -0.00062 -0.00311 -0.00395 D13 -2.15528 0.00002 0.00081 0.00154 0.00235 -2.15293 D14 2.76386 -0.00013 -0.00033 0.00199 0.00165 2.76552 D15 -0.07000 -0.00008 -0.00093 0.00023 -0.00070 -0.07070 D16 0.81460 0.00024 0.00010 0.00080 0.00090 0.81550 D17 -0.54944 0.00009 -0.00104 0.00125 0.00020 -0.54924 D18 2.89988 0.00014 -0.00165 -0.00051 -0.00215 2.89773 D19 -0.02007 0.00012 0.00145 -0.00019 0.00126 -0.01881 D20 3.13655 0.00006 0.00219 0.00006 0.00226 3.13880 D21 -2.99219 0.00003 0.00088 0.00056 0.00143 -2.99076 D22 0.16442 -0.00003 0.00162 0.00081 0.00243 0.16686 D23 -0.82130 0.00001 0.00296 -0.00004 0.00292 -0.81838 D24 0.55760 -0.00118 0.00335 -0.00025 0.00311 0.56071 D25 -2.89689 -0.00004 0.00551 -0.00221 0.00330 -2.89359 D26 2.14681 0.00010 0.00359 -0.00074 0.00285 2.14966 D27 -2.75747 -0.00109 0.00398 -0.00094 0.00304 -2.75443 D28 0.07122 0.00005 0.00614 -0.00291 0.00323 0.07445 D29 0.02012 -0.00003 0.00146 0.00068 0.00215 0.02227 D30 -3.12555 -0.00003 0.00191 0.00045 0.00236 -3.12318 D31 -3.13717 0.00003 0.00068 0.00041 0.00109 -3.13608 D32 0.00035 0.00003 0.00112 0.00018 0.00131 0.00166 D33 0.00030 -0.00006 -0.00193 -0.00035 -0.00228 -0.00198 D34 3.13808 0.00001 -0.00169 -0.00135 -0.00304 3.13504 D35 -3.13737 -0.00006 -0.00236 -0.00013 -0.00249 -3.13986 D36 0.00041 0.00001 -0.00212 -0.00113 -0.00325 -0.00284 D37 -0.89623 0.00043 0.00181 -0.00060 0.00121 -0.89502 D38 1.29446 0.00011 0.00366 -0.00099 0.00267 1.29713 D39 -3.08119 0.00020 0.00416 -0.00002 0.00413 -3.07706 D40 -1.36566 0.00049 0.00180 -0.00062 0.00118 -1.36448 D41 0.82502 0.00018 0.00365 -0.00101 0.00264 0.82766 D42 2.73256 0.00026 0.00415 -0.00004 0.00410 2.73666 D43 -2.64849 0.00029 -0.00273 -0.00391 -0.00664 -2.65513 D44 -0.45781 -0.00003 -0.00089 -0.00430 -0.00518 -0.46299 D45 1.44972 0.00005 -0.00038 -0.00333 -0.00371 1.44601 D46 1.03810 0.00000 -0.00190 -0.00475 -0.00665 1.03146 D47 -3.05440 -0.00032 -0.00006 -0.00513 -0.00518 -3.05959 D48 -1.14686 -0.00023 0.00045 -0.00417 -0.00372 -1.15059 D49 0.89635 -0.00051 -0.00192 0.00057 -0.00134 0.89500 D50 2.69865 -0.00070 -0.00580 -0.00283 -0.00863 2.69002 D51 -0.98178 -0.00017 -0.00538 -0.00233 -0.00770 -0.98948 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.026339 0.001800 NO RMS Displacement 0.004032 0.001200 NO Predicted change in Energy=-7.544595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851137 -1.432126 -0.012765 2 6 0 0.676168 -0.769616 0.551302 3 6 0 0.678553 0.697178 0.604818 4 6 0 1.856704 1.396143 0.095276 5 6 0 2.923839 0.722650 -0.391060 6 6 0 2.920527 -0.727649 -0.447551 7 1 0 1.832016 -2.521263 -0.054988 8 1 0 1.842317 2.485173 0.139376 9 1 0 3.810176 1.240907 -0.755862 10 1 0 3.803423 -1.219917 -0.854216 11 16 0 -1.722179 0.019734 -0.597726 12 6 0 -0.462848 -1.467978 0.832156 13 1 0 -1.230199 -1.152166 1.531132 14 1 0 -0.556645 -2.520038 0.587166 15 6 0 -0.461916 1.373157 0.931974 16 1 0 -1.225860 1.007446 1.611831 17 1 0 -0.559394 2.439376 0.762675 18 8 0 -3.053237 0.035023 -0.090902 19 8 0 -1.257180 0.034638 -1.941725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462068 0.000000 3 C 2.508047 1.467772 0.000000 4 C 2.830338 2.508413 1.461583 0.000000 5 C 2.436567 2.857784 2.456366 1.352366 0.000000 6 C 1.352376 2.456952 2.857282 2.436571 1.451403 7 H 1.090123 2.184454 3.481980 3.920365 3.439186 8 H 3.920263 3.481844 2.183555 1.090018 2.134839 9 H 3.396342 3.946250 3.457479 2.136490 1.089617 10 H 2.136467 3.458030 3.945738 3.396324 2.182143 11 S 3.901110 2.774059 2.769215 3.896556 4.703433 12 C 2.463677 1.365265 2.458125 3.758524 4.214826 13 H 3.457835 2.177303 2.814509 4.252590 4.946290 14 H 2.709406 2.141282 3.446230 4.626303 4.856513 15 C 3.756642 2.455937 1.365521 2.465073 3.692819 16 H 4.249557 2.810762 2.176494 3.457343 4.616566 17 H 4.626067 3.445131 2.143055 2.715011 4.051069 18 O 5.119719 3.868893 3.853405 5.098513 6.023983 19 O 3.941310 3.255740 3.266635 3.962240 4.512078 6 7 8 9 10 6 C 0.000000 7 H 2.134482 0.000000 8 H 3.439368 5.010219 0.000000 9 H 2.182143 4.307931 2.494418 0.000000 10 H 1.089591 2.493734 4.308231 2.462798 0.000000 11 S 4.704875 4.402673 4.396287 5.667735 5.668756 12 C 3.692284 2.676348 4.628297 5.302697 4.594176 13 H 4.617783 3.710440 4.960602 6.030134 5.570621 14 H 4.046482 2.473472 5.568453 5.917564 4.772639 15 C 4.213952 4.626308 2.678484 4.595329 5.301662 16 H 4.944101 4.957891 3.710190 5.569752 6.027953 17 H 4.858451 5.567348 2.481696 4.778643 5.919369 18 O 6.032804 5.513764 5.479299 7.000198 7.012226 19 O 4.501875 4.431201 4.465757 5.342233 5.326001 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.479401 1.084957 0.000000 14 H 3.035272 1.084272 1.793271 0.000000 15 C 2.400000 2.842888 2.706752 3.909582 0.000000 16 H 2.470637 2.705144 2.161124 3.733755 1.086076 17 H 3.009556 3.909165 3.733588 4.962519 1.083969 18 O 1.424367 3.133874 2.713647 3.636081 3.090603 19 O 1.422245 3.253189 3.670146 3.662295 3.268368 16 17 18 19 16 H 0.000000 17 H 1.793228 0.000000 18 O 2.680338 3.567739 0.000000 19 O 3.684439 3.685573 2.579025 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 1.801435 1.409650 -0.070090 2 6 0 0.653003 0.727519 -0.664602 3 6 0 0.647008 -0.740165 -0.649653 4 6 0 1.791099 -1.420567 -0.046053 5 6 0 2.836059 -0.730550 0.464661 6 6 0 2.840844 0.720802 0.453396 7 1 0 1.788430 2.499653 -0.079636 8 1 0 1.770746 -2.510379 -0.040171 9 1 0 3.697814 -1.235717 0.899918 10 1 0 3.704668 1.227014 0.883240 11 16 0 -1.808870 0.005242 0.390339 12 6 0 -0.464143 1.417828 -1.037972 13 1 0 -1.195736 1.073586 -1.761436 14 1 0 -0.562754 2.480677 -0.847518 15 6 0 -0.479640 -1.424832 -1.005381 16 1 0 -1.203636 -1.087429 -1.741282 17 1 0 -0.594109 -2.481434 -0.792127 18 8 0 -3.111255 -0.026901 -0.185493 19 8 0 -1.415931 0.050907 1.756462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680258 0.7024350 0.6581007 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 337.4575037356 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001607 0.000010 -0.000499 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.353695420154E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0001 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 -0.000069121 0.000037983 0.000073708 2 6 0.000160711 -0.000443476 -0.000057305 3 6 0.000197031 0.000107442 -0.000067409 4 6 -0.000200976 0.000012958 0.000114122 5 6 0.000049309 0.000037437 0.000011310 6 6 -0.000078565 -0.000028175 -0.000002007 7 1 -0.000058873 0.000047884 0.000069909 8 1 -0.000024844 -0.000003311 -0.000026559 9 1 0.000006813 -0.000045290 -0.000030821 10 1 0.000030827 0.000042827 0.000002946 11 16 -0.006283051 -0.000221502 -0.007195165 12 6 0.003003776 -0.003370625 0.003254006 13 1 0.000027609 0.000283263 0.000099360 14 1 -0.000042719 0.000026034 -0.000110853 15 6 0.002956570 0.003367638 0.003843496 16 1 0.000133696 -0.000112589 0.000023343 17 1 0.000197062 0.000159963 -0.000062223 18 8 -0.000150209 -0.000161104 -0.000030923 19 8 0.000144955 0.000262644 0.000091065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007195165 RMS 0.001664125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035873 RMS 0.000709878 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.17D-05 DEPred=-7.54D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 4.0363D+00 8.6587D-02 Trust test= 1.55D+00 RLast= 2.89D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00678 0.01093 0.01559 0.01630 0.01917 Eigenvalues --- 0.02052 0.02097 0.02104 0.02110 0.02124 Eigenvalues --- 0.02141 0.02401 0.02982 0.03474 0.04396 Eigenvalues --- 0.06309 0.06392 0.07447 0.08904 0.14064 Eigenvalues --- 0.15297 0.15956 0.16000 0.16075 0.16286 Eigenvalues --- 0.16725 0.19033 0.20692 0.22002 0.22411 Eigenvalues --- 0.23956 0.27480 0.31904 0.32476 0.33523 Eigenvalues --- 0.34757 0.34825 0.34862 0.34989 0.35491 Eigenvalues --- 0.41121 0.42415 0.44676 0.44880 0.46319 Eigenvalues --- 0.51607 0.66369 0.94214 1.001391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.01514219D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18342 -1.47272 0.21093 0.07673 0.00164 Iteration 1 RMS(Cart)= 0.00429514 RMS(Int)= 0.00002213 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76291 -0.00024 0.00074 -0.00050 0.00024 2.76315 R2 2.55562 0.00002 -0.00039 0.00049 0.00010 2.55572 R3 2.06003 -0.00005 -0.00014 0.00001 -0.00012 2.05991 R4 2.77369 0.00071 -0.00022 0.00002 -0.00020 2.77349 R5 2.57998 0.00019 0.00013 -0.00021 -0.00008 2.57990 R6 2.76199 -0.00021 0.00008 -0.00039 -0.00031 2.76168 R7 2.58046 0.00033 0.00019 0.00024 0.00043 2.58089 R8 2.55560 0.00005 -0.00039 0.00066 0.00027 2.55587 R9 2.05983 0.00000 -0.00003 0.00002 -0.00002 2.05982 R10 2.74276 0.00005 0.00020 0.00000 0.00020 2.74295 R11 2.05908 -0.00001 -0.00009 0.00005 -0.00004 2.05903 R12 2.05903 0.00000 -0.00011 0.00011 0.00000 2.05903 R13 4.56820 0.00504 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00446 0.00000 0.00000 0.00000 4.53534 R15 4.66883 0.00140 -0.00062 0.00046 -0.00017 4.66866 R16 2.69166 0.00013 -0.00031 0.00013 -0.00018 2.69148 R17 2.68765 -0.00004 -0.00016 0.00003 -0.00013 2.68752 R18 2.05027 0.00013 -0.00067 0.00045 -0.00022 2.05005 R19 2.04898 0.00000 0.00117 -0.00039 0.00078 2.04975 R20 2.05239 -0.00016 -0.00020 0.00010 -0.00010 2.05229 R21 2.04840 0.00015 0.00032 0.00019 0.00051 2.04891 A1 2.12171 0.00000 0.00006 -0.00026 -0.00020 2.12151 A2 2.04156 -0.00009 -0.00055 0.00009 -0.00046 2.04111 A3 2.11983 0.00008 0.00049 0.00017 0.00066 2.12049 A4 2.05510 -0.00010 -0.00065 0.00046 -0.00019 2.05491 A5 2.11535 0.00004 -0.00007 0.00023 0.00015 2.11550 A6 2.10022 0.00010 0.00053 -0.00050 0.00004 2.10026 A7 2.05613 0.00003 0.00058 -0.00004 0.00055 2.05668 A8 2.09680 0.00025 -0.00078 0.00046 -0.00032 2.09648 A9 2.11766 -0.00027 0.00010 -0.00024 -0.00015 2.11752 A10 2.12149 -0.00005 -0.00017 -0.00015 -0.00032 2.12117 A11 2.04098 0.00001 -0.00058 0.00023 -0.00036 2.04062 A12 2.12060 0.00004 0.00074 -0.00006 0.00068 2.12128 A13 2.10578 0.00003 -0.00012 0.00006 -0.00006 2.10572 A14 2.12399 0.00004 0.00044 0.00003 0.00047 2.12446 A15 2.05341 -0.00006 -0.00032 -0.00009 -0.00041 2.05300 A16 2.10576 0.00009 0.00022 -0.00003 0.00018 2.10595 A17 2.12397 0.00001 0.00030 0.00004 0.00034 2.12431 A18 2.05344 -0.00010 -0.00052 0.00000 -0.00053 2.05292 A19 1.26242 -0.00105 -0.00016 -0.00001 -0.00017 1.26225 A20 1.17276 -0.00060 -0.00010 0.00013 0.00004 1.17279 A21 1.85767 0.00023 -0.00470 -0.00172 -0.00641 1.85126 A22 1.97696 0.00000 0.00399 0.00208 0.00608 1.98304 A23 1.83161 0.00034 0.00502 0.00259 0.00760 1.83921 A24 2.00945 0.00002 -0.00583 -0.00310 -0.00891 2.00053 A25 1.43560 0.00042 0.00359 0.00195 0.00555 1.44115 A26 2.45792 -0.00027 -0.00596 -0.00317 -0.00913 2.44879 A27 2.26746 -0.00001 0.00099 0.00009 0.00109 2.26856 A28 1.56893 0.00052 0.00048 -0.00002 0.00045 1.56939 A29 2.18180 -0.00025 0.00025 -0.00104 -0.00079 2.18101 A30 2.12001 0.00009 -0.00160 0.00093 -0.00068 2.11933 A31 1.40350 -0.00021 -0.00001 0.00106 0.00104 1.40455 A32 2.00251 -0.00035 -0.00268 0.00003 -0.00265 1.99985 A33 1.94638 0.00013 0.00203 -0.00030 0.00173 1.94812 A34 1.57749 0.00064 0.00149 -0.00032 0.00117 1.57866 A35 2.17822 0.00014 -0.00036 0.00019 -0.00017 2.17805 A36 2.12306 -0.00033 -0.00024 -0.00076 -0.00100 2.12206 A37 1.94521 0.00043 0.00046 0.00052 0.00099 1.94619 A38 3.70055 0.00031 0.00125 -0.00108 0.00017 3.70072 A39 2.07521 0.00009 -0.00025 0.00009 -0.00015 2.07505 D1 0.02358 0.00000 0.00309 -0.00082 0.00227 0.02585 D2 2.99634 0.00027 0.00185 0.00038 0.00223 2.99857 D3 -3.13182 -0.00006 0.00335 -0.00078 0.00257 -3.12925 D4 -0.15906 0.00020 0.00211 0.00042 0.00253 -0.15653 D5 -0.02134 0.00007 -0.00125 0.00110 -0.00016 -0.02149 D6 3.12502 -0.00001 -0.00040 0.00046 0.00006 3.12508 D7 3.13469 0.00014 -0.00152 0.00105 -0.00046 3.13423 D8 -0.00214 0.00006 -0.00066 0.00042 -0.00024 -0.00239 D9 -0.00372 -0.00010 -0.00239 -0.00028 -0.00267 -0.00640 D10 2.97034 -0.00004 -0.00301 0.00086 -0.00216 2.96818 D11 -2.97801 -0.00035 -0.00110 -0.00154 -0.00265 -2.98066 D12 -0.00395 -0.00029 -0.00172 -0.00041 -0.00213 -0.00608 D13 -2.15293 -0.00002 0.00182 -0.00092 0.00090 -2.15203 D14 2.76552 -0.00018 0.00154 -0.00236 -0.00082 2.76470 D15 -0.07070 -0.00006 -0.00166 -0.00058 -0.00225 -0.07295 D16 0.81550 0.00023 0.00044 0.00040 0.00084 0.81634 D17 -0.54924 0.00008 0.00016 -0.00104 -0.00088 -0.55012 D18 2.89773 0.00019 -0.00305 0.00074 -0.00231 2.89542 D19 -0.01881 0.00013 -0.00008 0.00115 0.00107 -0.01774 D20 3.13880 0.00005 0.00078 0.00000 0.00078 3.13958 D21 -2.99076 0.00001 0.00064 -0.00008 0.00056 -2.99020 D22 0.16686 -0.00007 0.00150 -0.00123 0.00027 0.16712 D23 -0.81838 -0.00001 0.00167 0.00009 0.00176 -0.81662 D24 0.56071 -0.00118 0.00241 0.00010 0.00252 0.56323 D25 -2.89359 -0.00009 0.00191 0.00000 0.00191 -2.89168 D26 2.14966 0.00009 0.00107 0.00129 0.00236 2.15203 D27 -2.75443 -0.00108 0.00181 0.00131 0.00312 -2.75131 D28 0.07445 0.00000 0.00131 0.00120 0.00252 0.07697 D29 0.02227 -0.00006 0.00201 -0.00093 0.00108 0.02335 D30 -3.12318 -0.00006 0.00208 -0.00109 0.00099 -3.12219 D31 -3.13608 0.00002 0.00110 0.00027 0.00138 -3.13470 D32 0.00166 0.00002 0.00117 0.00011 0.00128 0.00294 D33 -0.00198 -0.00004 -0.00138 -0.00021 -0.00159 -0.00357 D34 3.13504 0.00003 -0.00220 0.00040 -0.00180 3.13324 D35 -3.13986 -0.00004 -0.00145 -0.00006 -0.00150 -3.14137 D36 -0.00284 0.00004 -0.00227 0.00056 -0.00171 -0.00456 D37 -0.89502 0.00038 0.00069 -0.00049 0.00020 -0.89481 D38 1.29713 0.00004 0.00085 -0.00168 -0.00083 1.29630 D39 -3.07706 0.00010 0.00313 -0.00155 0.00157 -3.07549 D40 -1.36448 0.00045 0.00066 -0.00050 0.00016 -1.36432 D41 0.82766 0.00011 0.00082 -0.00169 -0.00087 0.82679 D42 2.73666 0.00017 0.00309 -0.00157 0.00153 2.73819 D43 -2.65513 0.00033 -0.00592 -0.00373 -0.00965 -2.66478 D44 -0.46299 -0.00001 -0.00576 -0.00492 -0.01068 -0.47366 D45 1.44601 0.00005 -0.00349 -0.00479 -0.00828 1.43773 D46 1.03146 0.00004 -0.00651 -0.00429 -0.01080 1.02065 D47 -3.05959 -0.00030 -0.00635 -0.00548 -0.01183 -3.07142 D48 -1.15059 -0.00024 -0.00407 -0.00535 -0.00944 -1.16002 D49 0.89500 -0.00056 -0.00073 -0.00010 -0.00083 0.89417 D50 2.69002 -0.00061 -0.00711 -0.00263 -0.00975 2.68027 D51 -0.98948 -0.00015 -0.00619 -0.00300 -0.00919 -0.99867 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.031819 0.001800 NO RMS Displacement 0.004298 0.001200 NO Predicted change in Energy=-5.900290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850299 -1.432356 -0.013636 2 6 0 0.675997 -0.769188 0.551378 3 6 0 0.678984 0.697540 0.603809 4 6 0 1.857770 1.396204 0.095792 5 6 0 2.925098 0.722075 -0.389641 6 6 0 2.920317 -0.728266 -0.447660 7 1 0 1.829433 -2.521343 -0.057188 8 1 0 1.843237 2.485213 0.140157 9 1 0 3.812699 1.239362 -0.752675 10 1 0 3.802871 -1.220480 -0.855131 11 16 0 -1.723887 0.018368 -0.596924 12 6 0 -0.462907 -1.466944 0.833998 13 1 0 -1.228467 -1.150066 1.534272 14 1 0 -0.557478 -2.519027 0.587591 15 6 0 -0.461914 1.374003 0.929405 16 1 0 -1.225404 1.009681 1.610432 17 1 0 -0.558739 2.440096 0.757241 18 8 0 -3.054954 0.018185 -0.090156 19 8 0 -1.257553 0.047616 -1.940152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462196 0.000000 3 C 2.507923 1.467669 0.000000 4 C 2.830686 2.508599 1.461420 0.000000 5 C 2.436831 2.857943 2.456129 1.352510 0.000000 6 C 1.352427 2.456974 2.856936 2.436743 1.451508 7 H 1.090057 2.184219 3.481617 3.920636 3.439588 8 H 3.920594 3.481764 2.183170 1.090009 2.135361 9 H 3.396362 3.946356 3.457425 2.136877 1.089594 10 H 2.136713 3.458218 3.945374 3.396279 2.181900 11 S 3.901235 2.774579 2.770708 3.899558 4.706509 12 C 2.463859 1.365225 2.458026 3.758737 4.215171 13 H 3.457529 2.176725 2.813855 4.251773 4.945549 14 H 2.709190 2.141192 3.446071 4.626480 4.856753 15 C 3.756502 2.455813 1.365746 2.465023 3.692796 16 H 4.249835 2.810925 2.176561 3.456805 4.616241 17 H 4.625322 3.444773 2.142896 2.714174 4.050192 18 O 5.115802 3.866719 3.858161 5.105719 6.028778 19 O 3.944683 3.257838 3.262563 3.958409 4.511491 6 7 8 9 10 6 C 0.000000 7 H 2.134859 0.000000 8 H 3.439779 5.010463 0.000000 9 H 2.181958 4.308126 2.495611 0.000000 10 H 1.089592 2.494677 4.308472 2.461995 0.000000 11 S 4.706206 4.400856 4.399203 5.671760 5.669786 12 C 3.692492 2.675966 4.628095 5.303058 4.594645 13 H 4.617183 3.709973 4.959252 6.029332 5.570330 14 H 4.046433 2.472466 5.568307 5.917790 4.772872 15 C 4.213707 4.625728 2.677951 4.595632 5.301349 16 H 4.944007 4.957935 3.708836 5.569516 6.027950 17 H 4.857380 5.566197 2.480387 4.778188 5.918041 18 O 6.032318 5.505227 5.489220 7.006772 7.010652 19 O 4.503790 4.435605 4.459200 5.342080 5.328530 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.480458 1.084840 0.000000 14 H 3.033473 1.084683 1.794571 0.000000 15 C 2.400000 2.842549 2.706361 3.909175 0.000000 16 H 2.470548 2.705166 2.161091 3.734181 1.086023 17 H 3.009335 3.908969 3.733842 4.962024 1.084237 18 O 1.424272 3.127039 2.709174 3.624109 3.098645 19 O 1.422176 3.259028 3.675175 3.669774 3.259863 16 17 18 19 16 H 0.000000 17 H 1.794008 0.000000 18 O 2.687437 3.579779 0.000000 19 O 3.678757 3.672633 2.579535 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 1.799032 1.412236 -0.060884 2 6 0 0.652120 0.731418 -0.660131 3 6 0 0.648612 -0.736227 -0.652758 4 6 0 1.794416 -1.418440 -0.054871 5 6 0 2.838788 -0.729477 0.458843 6 6 0 2.840105 0.722030 0.457615 7 1 0 1.782770 2.502170 -0.062736 8 1 0 1.775372 -2.508283 -0.055710 9 1 0 3.702641 -1.235181 0.889235 10 1 0 3.702943 1.226813 0.891105 11 16 0 -1.810113 0.001421 0.390011 12 6 0 -0.465796 1.421768 -1.030970 13 1 0 -1.195200 1.079722 -1.757504 14 1 0 -0.566629 2.483425 -0.832840 15 6 0 -0.477701 -1.420684 -1.010809 16 1 0 -1.201754 -1.081327 -1.745676 17 1 0 -0.590238 -2.478440 -0.800908 18 8 0 -3.112460 -0.013573 -0.186375 19 8 0 -1.415732 0.025150 1.756205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9691918 0.7021127 0.6577460 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 337.4469689772 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003428 0.000008 -0.000382 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352609129669E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0001 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 -0.000142440 0.000158955 0.000060850 2 6 0.000375013 -0.000384721 -0.000119781 3 6 -0.000042086 0.000131687 0.000059295 4 6 -0.000048872 -0.000094998 -0.000022874 5 6 -0.000081678 0.000034514 0.000063656 6 6 -0.000111608 0.000009716 0.000028422 7 1 0.000010505 0.000032649 0.000067709 8 1 0.000049568 -0.000011108 -0.000034313 9 1 -0.000025762 -0.000004629 -0.000035004 10 1 0.000012513 0.000002978 0.000021759 11 16 -0.006063619 -0.000209919 -0.007015545 12 6 0.003027947 -0.003552968 0.002976996 13 1 -0.000058549 0.000215452 0.000102222 14 1 -0.000076543 0.000203186 0.000061219 15 6 0.002966663 0.003413692 0.003789195 16 1 0.000129878 -0.000090446 -0.000007187 17 1 0.000164265 0.000032110 0.000014057 18 8 -0.000165466 -0.000052832 -0.000059309 19 8 0.000080270 0.000166684 0.000048632 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015545 RMS 0.001633827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004969637 RMS 0.000697677 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.09D-05 DEPred=-5.90D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 4.0363D+00 1.0700D-01 Trust test= 1.84D+00 RLast= 3.57D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00537 0.01167 0.01420 0.01636 0.01861 Eigenvalues --- 0.01992 0.02096 0.02103 0.02109 0.02126 Eigenvalues --- 0.02152 0.02207 0.02804 0.03349 0.04401 Eigenvalues --- 0.06160 0.06377 0.07441 0.08634 0.13616 Eigenvalues --- 0.14812 0.15971 0.16001 0.16054 0.16398 Eigenvalues --- 0.16803 0.18742 0.20595 0.22000 0.22367 Eigenvalues --- 0.24059 0.27562 0.31359 0.32442 0.34698 Eigenvalues --- 0.34782 0.34825 0.34910 0.34996 0.35597 Eigenvalues --- 0.41168 0.42607 0.44359 0.44876 0.46599 Eigenvalues --- 0.51844 0.67243 0.93988 1.001111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.21201447D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95754 -0.83410 -0.74048 0.65873 -0.04168 Iteration 1 RMS(Cart)= 0.00403713 RMS(Int)= 0.00002120 Iteration 2 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76315 -0.00032 -0.00042 -0.00019 -0.00061 2.76254 R2 2.55572 -0.00009 0.00005 -0.00032 -0.00027 2.55545 R3 2.05991 -0.00004 -0.00025 0.00008 -0.00018 2.05973 R4 2.77349 0.00070 0.00019 0.00018 0.00036 2.77386 R5 2.57990 0.00028 0.00035 -0.00020 0.00016 2.58006 R6 2.76168 -0.00011 -0.00041 0.00008 -0.00034 2.76135 R7 2.58089 0.00026 0.00040 -0.00022 0.00018 2.58106 R8 2.55587 -0.00014 0.00020 -0.00047 -0.00027 2.55561 R9 2.05982 -0.00001 -0.00001 -0.00006 -0.00007 2.05975 R10 2.74295 -0.00003 0.00027 -0.00021 0.00006 2.74301 R11 2.05903 -0.00001 -0.00003 -0.00005 -0.00008 2.05895 R12 2.05903 0.00000 0.00004 -0.00004 0.00001 2.05904 R13 4.56820 0.00497 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00438 0.00000 0.00000 0.00000 4.53535 R15 4.66866 0.00139 0.00092 0.00022 0.00113 4.66979 R16 2.69148 0.00013 0.00005 -0.00003 0.00002 2.69150 R17 2.68752 -0.00002 -0.00013 -0.00001 -0.00014 2.68739 R18 2.05005 0.00017 0.00042 0.00022 0.00063 2.05068 R19 2.04975 -0.00020 0.00012 -0.00054 -0.00042 2.04933 R20 2.05229 -0.00020 -0.00015 -0.00007 -0.00023 2.05206 R21 2.04891 0.00001 0.00060 -0.00031 0.00029 2.04920 A1 2.12151 0.00003 -0.00039 0.00003 -0.00035 2.12116 A2 2.04111 -0.00003 -0.00064 0.00040 -0.00025 2.04086 A3 2.12049 0.00000 0.00103 -0.00044 0.00059 2.12107 A4 2.05491 -0.00007 0.00012 0.00017 0.00029 2.05520 A5 2.11550 0.00005 0.00138 0.00003 0.00140 2.11690 A6 2.10026 0.00006 -0.00145 -0.00021 -0.00165 2.09860 A7 2.05668 -0.00008 0.00038 -0.00043 -0.00005 2.05663 A8 2.09648 0.00033 -0.00032 0.00012 -0.00020 2.09628 A9 2.11752 -0.00024 -0.00005 0.00020 0.00014 2.11766 A10 2.12117 0.00000 -0.00043 0.00019 -0.00023 2.12094 A11 2.04062 0.00006 0.00011 0.00022 0.00033 2.04095 A12 2.12128 -0.00006 0.00033 -0.00042 -0.00010 2.12119 A13 2.10572 0.00005 0.00000 0.00013 0.00013 2.10585 A14 2.12446 -0.00002 0.00050 -0.00029 0.00022 2.12467 A15 2.05300 -0.00003 -0.00051 0.00016 -0.00035 2.05265 A16 2.10595 0.00008 0.00029 -0.00009 0.00020 2.10615 A17 2.12431 -0.00003 0.00039 -0.00017 0.00022 2.12453 A18 2.05292 -0.00004 -0.00068 0.00026 -0.00042 2.05250 A19 1.26225 -0.00100 -0.00092 -0.00006 -0.00098 1.26127 A20 1.17279 -0.00056 -0.00140 -0.00020 -0.00160 1.17119 A21 1.85126 0.00033 -0.00404 -0.00044 -0.00446 1.84680 A22 1.98304 -0.00004 0.00433 0.00134 0.00566 1.98869 A23 1.83921 0.00028 0.00503 0.00147 0.00650 1.84570 A24 2.00053 0.00007 -0.00630 -0.00210 -0.00839 1.99215 A25 1.44115 0.00041 0.00414 0.00136 0.00547 1.44662 A26 2.44879 -0.00022 -0.00654 -0.00217 -0.00867 2.44012 A27 2.26856 -0.00006 0.00096 -0.00014 0.00082 2.26938 A28 1.56939 0.00045 0.00106 -0.00027 0.00079 1.57017 A29 2.18101 -0.00025 -0.00250 0.00004 -0.00245 2.17856 A30 2.11933 0.00015 0.00048 0.00074 0.00122 2.12055 A31 1.40455 -0.00018 -0.00010 -0.00042 -0.00051 1.40403 A32 1.99985 -0.00030 -0.00277 0.00063 -0.00213 1.99772 A33 1.94812 0.00006 0.00227 -0.00078 0.00148 1.94960 A34 1.57866 0.00057 0.00056 -0.00048 0.00008 1.57874 A35 2.17805 0.00012 -0.00065 -0.00001 -0.00066 2.17739 A36 2.12206 -0.00026 -0.00165 0.00012 -0.00153 2.12052 A37 1.94619 0.00038 0.00160 0.00014 0.00174 1.94793 A38 3.70072 0.00031 -0.00109 -0.00036 -0.00145 3.69927 A39 2.07505 0.00009 0.00158 -0.00086 0.00073 2.07578 D1 0.02585 -0.00001 -0.00058 -0.00033 -0.00091 0.02494 D2 2.99857 0.00026 -0.00039 -0.00043 -0.00083 2.99775 D3 -3.12925 -0.00008 -0.00036 -0.00136 -0.00172 -3.13097 D4 -0.15653 0.00018 -0.00018 -0.00145 -0.00164 -0.15817 D5 -0.02149 0.00006 0.00018 -0.00053 -0.00035 -0.02184 D6 3.12508 -0.00002 0.00054 -0.00097 -0.00043 3.12465 D7 3.13423 0.00014 -0.00003 0.00054 0.00050 3.13473 D8 -0.00239 0.00006 0.00033 0.00009 0.00042 -0.00197 D9 -0.00640 -0.00008 0.00072 0.00094 0.00167 -0.00473 D10 2.96818 -0.00002 0.00076 0.00022 0.00098 2.96916 D11 -2.98066 -0.00034 0.00026 0.00102 0.00128 -2.97938 D12 -0.00608 -0.00029 0.00029 0.00029 0.00059 -0.00549 D13 -2.15203 -0.00003 -0.00011 0.00025 0.00014 -2.15189 D14 2.76470 -0.00017 -0.00112 0.00096 -0.00015 2.76455 D15 -0.07295 -0.00002 -0.00256 0.00107 -0.00149 -0.07444 D16 0.81634 0.00023 0.00024 0.00019 0.00042 0.81677 D17 -0.55012 0.00009 -0.00077 0.00090 0.00013 -0.54998 D18 2.89542 0.00024 -0.00222 0.00101 -0.00121 2.89421 D19 -0.01774 0.00012 -0.00052 -0.00074 -0.00126 -0.01900 D20 3.13958 0.00005 -0.00139 0.00020 -0.00120 3.13839 D21 -2.99020 0.00001 -0.00052 0.00000 -0.00052 -2.99072 D22 0.16712 -0.00006 -0.00140 0.00094 -0.00046 0.16666 D23 -0.81662 -0.00001 -0.00061 -0.00055 -0.00115 -0.81778 D24 0.56323 -0.00118 0.00047 -0.00074 -0.00027 0.56296 D25 -2.89168 -0.00011 -0.00219 0.00031 -0.00188 -2.89356 D26 2.15203 0.00006 -0.00053 -0.00136 -0.00189 2.15014 D27 -2.75131 -0.00110 0.00054 -0.00155 -0.00100 -2.75231 D28 0.07697 -0.00003 -0.00212 -0.00050 -0.00262 0.07435 D29 0.02335 -0.00007 0.00012 -0.00011 0.00001 0.02336 D30 -3.12219 -0.00006 -0.00035 0.00055 0.00020 -3.12199 D31 -3.13470 0.00000 0.00103 -0.00108 -0.00005 -3.13476 D32 0.00294 0.00001 0.00056 -0.00042 0.00014 0.00308 D33 -0.00357 -0.00003 0.00006 0.00077 0.00083 -0.00273 D34 3.13324 0.00005 -0.00028 0.00120 0.00092 3.13416 D35 -3.14137 -0.00003 0.00051 0.00014 0.00065 -3.14072 D36 -0.00456 0.00005 0.00017 0.00056 0.00073 -0.00383 D37 -0.89481 0.00036 -0.00089 -0.00045 -0.00134 -0.89615 D38 1.29630 0.00004 -0.00365 -0.00030 -0.00394 1.29236 D39 -3.07549 0.00004 -0.00116 -0.00134 -0.00249 -3.07798 D40 -1.36432 0.00045 -0.00089 -0.00041 -0.00130 -1.36562 D41 0.82679 0.00012 -0.00365 -0.00026 -0.00390 0.82289 D42 2.73819 0.00012 -0.00116 -0.00130 -0.00245 2.73573 D43 -2.66478 0.00038 -0.00714 -0.00213 -0.00928 -2.67406 D44 -0.47366 0.00005 -0.00990 -0.00198 -0.01189 -0.48555 D45 1.43773 0.00005 -0.00740 -0.00303 -0.01044 1.42730 D46 1.02065 0.00010 -0.00895 -0.00304 -0.01201 1.00864 D47 -3.07142 -0.00022 -0.01172 -0.00289 -0.01462 -3.08603 D48 -1.16002 -0.00023 -0.00922 -0.00393 -0.01317 -1.17319 D49 0.89417 -0.00054 0.00054 0.00042 0.00097 0.89514 D50 2.68027 -0.00048 -0.00529 -0.00046 -0.00575 2.67452 D51 -0.99867 -0.00011 -0.00507 -0.00144 -0.00651 -1.00518 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.028959 0.001800 NO RMS Displacement 0.004039 0.001200 NO Predicted change in Energy=-3.550857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850771 -1.433200 -0.012643 2 6 0 0.676512 -0.769991 0.551581 3 6 0 0.679109 0.696941 0.603756 4 6 0 1.856920 1.395737 0.094176 5 6 0 2.924146 0.721572 -0.391037 6 6 0 2.920218 -0.728874 -0.447248 7 1 0 1.830349 -2.522178 -0.054237 8 1 0 1.841997 2.484762 0.137139 9 1 0 3.811388 1.238588 -0.755204 10 1 0 3.803359 -1.220681 -0.853947 11 16 0 -1.723855 0.018422 -0.597491 12 6 0 -0.463376 -1.466103 0.834690 13 1 0 -1.227379 -1.145426 1.535453 14 1 0 -0.560973 -2.517726 0.588479 15 6 0 -0.462008 1.372943 0.929932 16 1 0 -1.224586 1.007677 1.611281 17 1 0 -0.557277 2.439471 0.758620 18 8 0 -3.055880 0.005799 -0.093382 19 8 0 -1.254032 0.062940 -1.939007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461875 0.000000 3 C 2.508035 1.467861 0.000000 4 C 2.830960 2.508577 1.461242 0.000000 5 C 2.436875 2.857472 2.455690 1.352369 0.000000 6 C 1.352285 2.456332 2.856594 2.436742 1.451540 7 H 1.089963 2.183693 3.481528 3.920815 3.439730 8 H 3.920834 3.481886 2.183196 1.089974 2.135148 9 H 3.396155 3.945824 3.457069 2.136840 1.089551 10 H 2.136717 3.457717 3.945011 3.396057 2.181661 11 S 3.902205 2.775558 2.770851 3.898378 4.705418 12 C 2.464616 1.365309 2.457104 3.757961 4.214693 13 H 3.457517 2.175720 2.810173 4.248258 4.942895 14 H 2.711836 2.141801 3.445594 4.626634 4.857835 15 C 3.756572 2.455920 1.365839 2.465043 3.692599 16 H 4.248863 2.810203 2.176171 3.456571 4.615530 17 H 4.625054 3.444669 2.142205 2.712787 4.048851 18 O 5.113948 3.866339 3.861841 5.109081 6.030061 19 O 3.948306 3.259418 3.256476 3.948190 4.504129 6 7 8 9 10 6 C 0.000000 7 H 2.134997 0.000000 8 H 3.439698 5.010609 0.000000 9 H 2.181726 4.308043 2.495541 0.000000 10 H 1.089595 2.495236 4.308074 2.461264 0.000000 11 S 4.706212 4.402515 4.397479 5.670326 5.670206 12 C 3.692639 2.677062 4.627165 5.302521 4.595298 13 H 4.615970 3.711100 4.955262 6.026592 5.569850 14 H 4.048631 2.476192 5.568021 5.918862 4.776015 15 C 4.213515 4.625522 2.678265 4.595612 5.301176 16 H 4.942930 4.956456 3.709287 5.569076 6.026870 17 H 4.856490 5.565919 2.478872 4.776926 5.917114 18 O 6.031476 5.501585 5.494324 7.008363 7.009413 19 O 4.502963 4.443940 4.445335 5.333106 5.329376 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.480016 1.085175 0.000000 14 H 3.031644 1.084461 1.795568 0.000000 15 C 2.400001 2.840643 2.700857 3.906877 0.000000 16 H 2.471148 2.702244 2.154439 3.730278 1.085901 17 H 3.010219 3.907443 3.728805 4.960117 1.084392 18 O 1.424281 3.122321 2.705889 3.613540 3.105547 19 O 1.422104 3.264430 3.678686 3.678091 3.251803 16 17 18 19 16 H 0.000000 17 H 1.795096 0.000000 18 O 2.695046 3.590499 0.000000 19 O 3.673954 3.662043 2.579971 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 1.798985 1.414080 -0.050608 2 6 0 0.652298 0.737793 -0.654614 3 6 0 0.648859 -0.730058 -0.658986 4 6 0 1.793822 -1.416838 -0.065167 5 6 0 2.837878 -0.731728 0.453941 6 6 0 2.839675 0.719784 0.462804 7 1 0 1.782919 2.503913 -0.045489 8 1 0 1.774666 -2.506611 -0.073529 9 1 0 3.701475 -1.240342 0.881298 10 1 0 3.702973 1.220853 0.899684 11 16 0 -1.810235 -0.002378 0.390280 12 6 0 -0.466805 1.429134 -1.020299 13 1 0 -1.194535 1.088978 -1.749893 14 1 0 -0.570997 2.488652 -0.813849 15 6 0 -0.477416 -1.411488 -1.023230 16 1 0 -1.200639 -1.065445 -1.755612 17 1 0 -0.588016 -2.471429 -0.822730 18 8 0 -3.113595 -0.000562 -0.184022 19 8 0 -1.412388 -0.005014 1.755597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696259 0.7022216 0.6579391 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 337.4681076390 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004699 -0.000117 -0.000042 Ang= -0.54 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) = 0.351846765778E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0001 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 -0.000228139 0.000044421 0.000122574 2 6 0.000121034 -0.000195273 -0.000058711 3 6 -0.000158156 0.000004796 0.000042169 4 6 -0.000060103 0.000001961 0.000045992 5 6 0.000071957 -0.000078194 0.000003237 6 6 0.000076397 0.000075933 -0.000059799 7 1 0.000037628 -0.000018285 0.000024591 8 1 0.000030744 0.000018052 -0.000027789 9 1 -0.000012334 0.000030448 -0.000050456 10 1 0.000007785 -0.000025866 0.000015573 11 16 -0.006026064 -0.000148051 -0.006886287 12 6 0.003071673 -0.003422252 0.002962229 13 1 -0.000059301 0.000022586 0.000032892 14 1 -0.000035489 0.000156622 0.000113031 15 6 0.003139495 0.003498871 0.003818769 16 1 0.000068927 -0.000012158 0.000000585 17 1 0.000012745 -0.000053661 0.000022597 18 8 -0.000089288 0.000026655 -0.000103944 19 8 0.000030488 0.000073393 -0.000017251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886287 RMS 0.001625623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004974108 RMS 0.000693590 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.62D-06 DEPred=-3.55D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 4.0363D+00 1.0967D-01 Trust test= 2.15D+00 RLast= 3.66D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00486 0.01122 0.01208 0.01634 0.01685 Eigenvalues --- 0.01970 0.02095 0.02102 0.02105 0.02127 Eigenvalues --- 0.02128 0.02171 0.02556 0.03341 0.04524 Eigenvalues --- 0.05978 0.06410 0.07493 0.08590 0.13562 Eigenvalues --- 0.14946 0.15966 0.16001 0.16042 0.16365 Eigenvalues --- 0.17001 0.18463 0.20437 0.22006 0.22562 Eigenvalues --- 0.24222 0.27575 0.31281 0.32427 0.34455 Eigenvalues --- 0.34789 0.34836 0.34892 0.35155 0.35848 Eigenvalues --- 0.41452 0.42016 0.44667 0.44933 0.46218 Eigenvalues --- 0.52916 0.65642 0.93648 1.001221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.22444089D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53751 -0.49657 -0.56761 0.73835 -0.21168 Iteration 1 RMS(Cart)= 0.00250102 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76254 -0.00015 -0.00058 0.00001 -0.00056 2.76198 R2 2.55545 0.00010 0.00001 0.00022 0.00023 2.55567 R3 2.05973 0.00002 -0.00003 0.00006 0.00003 2.05976 R4 2.77386 0.00068 0.00024 0.00004 0.00028 2.77414 R5 2.58006 0.00020 -0.00015 -0.00002 -0.00018 2.57989 R6 2.76135 0.00003 -0.00023 0.00022 -0.00001 2.76134 R7 2.58106 0.00031 0.00004 0.00000 0.00005 2.58111 R8 2.55561 0.00008 0.00003 0.00020 0.00023 2.55584 R9 2.05975 0.00002 -0.00003 0.00007 0.00005 2.05980 R10 2.74301 -0.00001 -0.00005 0.00001 -0.00004 2.74297 R11 2.05895 0.00002 -0.00001 0.00007 0.00006 2.05901 R12 2.05904 0.00001 0.00004 0.00000 0.00004 2.05908 R13 4.56820 0.00497 0.00000 0.00000 0.00000 4.56820 R14 4.53535 0.00435 0.00000 0.00000 0.00000 4.53534 R15 4.66979 0.00142 0.00086 0.00127 0.00213 4.67192 R16 2.69150 0.00005 0.00011 -0.00006 0.00006 2.69156 R17 2.68739 0.00003 -0.00001 0.00001 0.00000 2.68739 R18 2.05068 0.00007 0.00054 -0.00007 0.00047 2.05116 R19 2.04933 -0.00017 -0.00059 -0.00010 -0.00069 2.04864 R20 2.05206 -0.00018 -0.00003 -0.00010 -0.00013 2.05193 R21 2.04920 -0.00006 0.00006 -0.00018 -0.00012 2.04909 A1 2.12116 0.00006 -0.00021 0.00016 -0.00005 2.12111 A2 2.04086 0.00000 0.00007 0.00003 0.00011 2.04096 A3 2.12107 -0.00006 0.00013 -0.00019 -0.00006 2.12102 A4 2.05520 -0.00006 0.00040 0.00000 0.00040 2.05560 A5 2.11690 -0.00005 0.00071 -0.00011 0.00061 2.11750 A6 2.09860 0.00015 -0.00102 0.00004 -0.00098 2.09762 A7 2.05663 -0.00010 -0.00023 -0.00012 -0.00035 2.05628 A8 2.09628 0.00034 0.00019 -0.00006 0.00013 2.09642 A9 2.11766 -0.00022 0.00003 0.00013 0.00015 2.11781 A10 2.12094 0.00003 -0.00007 0.00013 0.00007 2.12101 A11 2.04095 0.00003 0.00034 -0.00004 0.00030 2.04125 A12 2.12119 -0.00006 -0.00027 -0.00009 -0.00036 2.12083 A13 2.10585 0.00003 0.00012 -0.00006 0.00006 2.10591 A14 2.12467 -0.00004 -0.00003 -0.00007 -0.00010 2.12457 A15 2.05265 0.00001 -0.00009 0.00013 0.00004 2.05270 A16 2.10615 0.00004 0.00002 -0.00010 -0.00008 2.10606 A17 2.12453 -0.00004 0.00002 -0.00005 -0.00003 2.12450 A18 2.05250 0.00001 -0.00004 0.00015 0.00011 2.05261 A19 1.26127 -0.00095 -0.00045 -0.00001 -0.00046 1.26081 A20 1.17119 -0.00049 -0.00075 -0.00024 -0.00098 1.17021 A21 1.84680 0.00040 -0.00080 0.00045 -0.00035 1.84645 A22 1.98869 -0.00009 0.00169 0.00046 0.00215 1.99084 A23 1.84570 0.00027 0.00183 0.00053 0.00235 1.84806 A24 1.99215 0.00010 -0.00254 -0.00096 -0.00350 1.98865 A25 1.44662 0.00039 0.00172 0.00079 0.00250 1.44912 A26 2.44012 -0.00019 -0.00264 -0.00106 -0.00371 2.43641 A27 2.26938 -0.00010 0.00008 -0.00029 -0.00022 2.26915 A28 1.57017 0.00037 0.00029 0.00033 0.00062 1.57079 A29 2.17856 -0.00022 -0.00138 0.00039 -0.00100 2.17756 A30 2.12055 0.00017 0.00116 -0.00011 0.00105 2.12160 A31 1.40403 -0.00012 -0.00022 -0.00053 -0.00075 1.40328 A32 1.99772 -0.00022 -0.00023 0.00005 -0.00018 1.99755 A33 1.94960 0.00000 0.00011 -0.00021 -0.00011 1.94949 A34 1.57874 0.00050 -0.00045 -0.00004 -0.00050 1.57825 A35 2.17739 0.00016 -0.00019 -0.00042 -0.00061 2.17677 A36 2.12052 -0.00014 -0.00074 0.00043 -0.00031 2.12021 A37 1.94793 0.00024 0.00083 -0.00008 0.00074 1.94868 A38 3.69927 0.00036 -0.00119 0.00038 -0.00081 3.69846 A39 2.07578 0.00005 0.00007 -0.00051 -0.00045 2.07533 D1 0.02494 -0.00001 -0.00152 -0.00093 -0.00245 0.02249 D2 2.99775 0.00028 -0.00097 -0.00140 -0.00237 2.99538 D3 -3.13097 -0.00007 -0.00210 -0.00038 -0.00248 -3.13345 D4 -0.15817 0.00021 -0.00155 -0.00085 -0.00240 -0.16057 D5 -0.02184 0.00007 0.00027 0.00012 0.00039 -0.02145 D6 3.12465 -0.00001 -0.00019 0.00045 0.00026 3.12491 D7 3.13473 0.00014 0.00087 -0.00045 0.00042 3.13515 D8 -0.00197 0.00006 0.00041 -0.00012 0.00029 -0.00168 D9 -0.00473 -0.00010 0.00165 0.00104 0.00269 -0.00203 D10 2.96916 -0.00004 0.00156 0.00074 0.00230 2.97146 D11 -2.97938 -0.00036 0.00094 0.00152 0.00246 -2.97692 D12 -0.00549 -0.00030 0.00084 0.00122 0.00206 -0.00343 D13 -2.15189 -0.00004 -0.00064 -0.00036 -0.00100 -2.15289 D14 2.76455 -0.00019 -0.00078 0.00012 -0.00067 2.76388 D15 -0.07444 0.00001 -0.00032 -0.00011 -0.00043 -0.07487 D16 0.81677 0.00024 0.00006 -0.00085 -0.00079 0.81598 D17 -0.54998 0.00009 -0.00008 -0.00037 -0.00045 -0.55043 D18 2.89421 0.00028 0.00038 -0.00060 -0.00021 2.89400 D19 -0.01900 0.00014 -0.00060 -0.00038 -0.00098 -0.01998 D20 3.13839 0.00006 -0.00086 -0.00097 -0.00183 3.13655 D21 -2.99072 0.00002 -0.00052 -0.00006 -0.00058 -2.99130 D22 0.16666 -0.00006 -0.00078 -0.00065 -0.00143 0.16523 D23 -0.81778 -0.00001 -0.00109 -0.00064 -0.00174 -0.81951 D24 0.56296 -0.00120 -0.00085 0.00018 -0.00066 0.56229 D25 -2.89356 -0.00006 -0.00116 -0.00013 -0.00129 -2.89485 D26 2.15014 0.00006 -0.00122 -0.00098 -0.00220 2.14794 D27 -2.75231 -0.00113 -0.00097 -0.00015 -0.00112 -2.75344 D28 0.07435 0.00002 -0.00128 -0.00046 -0.00175 0.07261 D29 0.02336 -0.00007 -0.00068 -0.00045 -0.00113 0.02223 D30 -3.12199 -0.00008 -0.00056 -0.00103 -0.00158 -3.12358 D31 -3.13476 0.00001 -0.00040 0.00017 -0.00023 -3.13498 D32 0.00308 0.00001 -0.00028 -0.00041 -0.00068 0.00239 D33 -0.00273 -0.00004 0.00088 0.00059 0.00148 -0.00126 D34 3.13416 0.00004 0.00132 0.00028 0.00160 3.13576 D35 -3.14072 -0.00003 0.00076 0.00115 0.00191 -3.13881 D36 -0.00383 0.00005 0.00120 0.00084 0.00204 -0.00179 D37 -0.89615 0.00037 -0.00090 0.00032 -0.00058 -0.89673 D38 1.29236 0.00008 -0.00234 0.00071 -0.00163 1.29072 D39 -3.07798 0.00004 -0.00232 0.00025 -0.00207 -3.08005 D40 -1.36562 0.00045 -0.00088 0.00046 -0.00041 -1.36603 D41 0.82289 0.00017 -0.00232 0.00085 -0.00147 0.82142 D42 2.73573 0.00013 -0.00230 0.00039 -0.00190 2.73383 D43 -2.67406 0.00040 -0.00297 -0.00013 -0.00310 -2.67716 D44 -0.48555 0.00012 -0.00442 0.00026 -0.00415 -0.48970 D45 1.42730 0.00007 -0.00439 -0.00019 -0.00459 1.42271 D46 1.00864 0.00016 -0.00420 -0.00083 -0.00503 1.00361 D47 -3.08603 -0.00013 -0.00565 -0.00044 -0.00608 -3.09212 D48 -1.17319 -0.00017 -0.00562 -0.00090 -0.00652 -1.17971 D49 0.89514 -0.00056 0.00065 0.00008 0.00074 0.89588 D50 2.67452 -0.00041 -0.00080 0.00043 -0.00037 2.67415 D51 -1.00518 -0.00009 -0.00153 -0.00060 -0.00213 -1.00731 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015430 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-1.260938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851651 -1.433839 -0.010664 2 6 0 0.676917 -0.770712 0.551895 3 6 0 0.678912 0.696367 0.604175 4 6 0 1.855891 1.395290 0.092865 5 6 0 2.923118 0.721241 -0.392850 6 6 0 2.920560 -0.729279 -0.446584 7 1 0 1.832386 -2.522935 -0.050032 8 1 0 1.840438 2.484403 0.134011 9 1 0 3.809122 1.238597 -0.759630 10 1 0 3.804164 -1.221064 -0.852362 11 16 0 -1.723348 0.019292 -0.597968 12 6 0 -0.463577 -1.466070 0.833967 13 1 0 -1.227518 -1.144047 1.534570 14 1 0 -0.562620 -2.517284 0.588197 15 6 0 -0.462104 1.372007 0.931550 16 1 0 -1.223748 1.005685 1.613267 17 1 0 -0.557127 2.438672 0.761343 18 8 0 -3.056314 0.003245 -0.096363 19 8 0 -1.251400 0.071105 -1.938476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 C 2.508211 1.468011 0.000000 4 C 2.831027 2.508436 1.461237 0.000000 5 C 2.436899 2.857251 2.455838 1.352492 0.000000 6 C 1.352405 2.456137 2.856842 2.436867 1.451517 7 H 1.089978 2.183509 3.481723 3.920901 3.439753 8 H 3.920928 3.481979 2.183408 1.089999 2.135068 9 H 3.396257 3.945647 3.457195 2.136917 1.089582 10 H 2.136828 3.457517 3.945281 3.396253 2.181730 11 S 3.903477 2.776250 2.770276 3.896354 4.703663 12 C 2.464695 1.365216 2.456465 3.757200 4.214156 13 H 3.457312 2.175294 2.808422 4.246664 4.941864 14 H 2.713152 2.142029 3.445172 4.626315 4.858073 15 C 3.756861 2.456166 1.365863 2.465165 3.692866 16 H 4.248118 2.809738 2.175790 3.456529 4.615400 17 H 4.625424 3.444834 2.141990 2.712594 4.048930 18 O 5.114751 3.867333 3.863041 5.109145 6.029679 19 O 3.950979 3.260216 3.253018 3.941455 4.498692 6 7 8 9 10 6 C 0.000000 7 H 2.135083 0.000000 8 H 3.439695 5.010725 0.000000 9 H 2.181759 4.308148 2.495264 0.000000 10 H 1.089617 2.495298 4.308090 2.461413 0.000000 11 S 4.706289 4.405269 4.394671 5.667545 5.670678 12 C 3.692568 2.677660 4.626517 5.301956 4.595361 13 H 4.615577 3.711510 4.953743 6.025620 5.569668 14 H 4.049726 2.478593 5.567571 5.919072 4.777468 15 C 4.213914 4.625880 2.678655 4.595788 5.301642 16 H 4.942507 4.955570 3.709993 5.569082 6.026412 17 H 4.856882 5.566475 2.478701 4.776785 5.917649 18 O 6.031772 5.503010 5.494306 7.007156 7.009753 19 O 4.502400 4.450281 4.436064 5.325561 5.329922 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.479300 1.085426 0.000000 14 H 3.031253 1.084095 1.795408 0.000000 15 C 2.400001 2.839755 2.698151 3.905712 0.000000 16 H 2.472273 2.700878 2.151175 3.728159 1.085832 17 H 3.010182 3.906538 3.726014 4.958983 1.084331 18 O 1.424312 3.121969 2.705683 3.611122 3.108061 19 O 1.422104 3.266498 3.679567 3.682153 3.248443 16 17 18 19 16 H 0.000000 17 H 1.795442 0.000000 18 O 2.699262 3.593452 0.000000 19 O 3.672748 3.657377 2.579864 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 1.800467 1.414375 -0.045830 2 6 0 0.652951 0.741679 -0.651549 3 6 0 0.648205 -0.726279 -0.663093 4 6 0 1.791853 -1.416529 -0.070778 5 6 0 2.836163 -0.734524 0.452214 6 6 0 2.840162 0.716925 0.465636 7 1 0 1.786202 2.504228 -0.037650 8 1 0 1.771544 -2.506274 -0.082580 9 1 0 3.698095 -1.245860 0.879763 10 1 0 3.704170 1.215426 0.904102 11 16 0 -1.809994 -0.003870 0.390385 12 6 0 -0.466446 1.434586 -1.012999 13 1 0 -1.194224 1.096945 -1.744085 14 1 0 -0.571569 2.492738 -0.801985 15 6 0 -0.478198 -1.405082 -1.031912 16 1 0 -1.200222 -1.054138 -1.763042 17 1 0 -0.589027 -2.466086 -0.837593 18 8 0 -3.114347 0.004830 -0.181673 19 8 0 -1.410154 -0.020577 1.755020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9695435 0.7023438 0.6581101 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 337.4783117314 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002743 -0.000083 0.000184 Ang= -0.32 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) = 0.351630589773E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0001 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 -0.000032142 0.000037572 0.000006446 2 6 0.000041213 0.000007429 -0.000017626 3 6 -0.000044932 -0.000033596 0.000014003 4 6 0.000030693 -0.000035760 -0.000028197 5 6 -0.000027319 -0.000033814 0.000021104 6 6 0.000001029 0.000026205 -0.000021955 7 1 0.000032050 -0.000011889 0.000011984 8 1 0.000010468 0.000002685 -0.000003067 9 1 -0.000012941 0.000019295 -0.000010838 10 1 -0.000006869 -0.000014629 0.000022213 11 16 -0.006047512 -0.000082230 -0.006854582 12 6 0.002902275 -0.003347508 0.003133285 13 1 -0.000036737 -0.000043317 -0.000019660 14 1 0.000000817 0.000010368 0.000062457 15 6 0.003226339 0.003447658 0.003817257 16 1 0.000015763 0.000017754 0.000002073 17 1 -0.000043145 -0.000037730 0.000008285 18 8 -0.000040383 0.000039367 -0.000096877 19 8 0.000031333 0.000032142 -0.000046306 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854582 RMS 0.001621801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004983938 RMS 0.000692936 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.16D-06 DEPred=-1.26D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 4.0363D+00 5.3253D-02 Trust test= 1.71D+00 RLast= 1.78D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00477 0.00868 0.01121 0.01579 0.01637 Eigenvalues --- 0.01950 0.02081 0.02102 0.02105 0.02123 Eigenvalues --- 0.02128 0.02191 0.02579 0.03297 0.04415 Eigenvalues --- 0.05923 0.06503 0.07482 0.08776 0.13552 Eigenvalues --- 0.15580 0.15716 0.16001 0.16033 0.16140 Eigenvalues --- 0.16688 0.18385 0.20176 0.22002 0.22445 Eigenvalues --- 0.24048 0.27564 0.31715 0.32398 0.33863 Eigenvalues --- 0.34773 0.34831 0.34908 0.35000 0.35650 Eigenvalues --- 0.41490 0.41996 0.44723 0.45574 0.46552 Eigenvalues --- 0.52660 0.64875 0.93694 1.002271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.89897904D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81863 -0.87057 -0.27365 0.59312 -0.26754 Iteration 1 RMS(Cart)= 0.00184290 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76198 -0.00002 -0.00023 -0.00006 -0.00029 2.76169 R2 2.55567 -0.00001 0.00010 -0.00012 -0.00002 2.55566 R3 2.05976 0.00001 0.00006 -0.00001 0.00005 2.05981 R4 2.77414 0.00062 0.00017 -0.00010 0.00007 2.77421 R5 2.57989 0.00031 -0.00004 0.00002 -0.00002 2.57987 R6 2.76134 0.00000 0.00016 -0.00021 -0.00005 2.76129 R7 2.58111 0.00035 -0.00007 0.00011 0.00004 2.58114 R8 2.55584 -0.00004 0.00004 -0.00010 -0.00006 2.55578 R9 2.05980 0.00000 0.00004 -0.00002 0.00002 2.05982 R10 2.74297 -0.00002 -0.00007 -0.00008 -0.00015 2.74282 R11 2.05901 0.00000 0.00005 -0.00002 0.00003 2.05904 R12 2.05908 -0.00001 0.00001 -0.00004 -0.00003 2.05905 R13 4.56820 0.00498 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00434 0.00000 0.00000 0.00000 4.53534 R15 4.67192 0.00140 0.00135 0.00043 0.00178 4.67370 R16 2.69156 0.00000 0.00000 0.00004 0.00004 2.69160 R17 2.68739 0.00006 0.00002 0.00008 0.00010 2.68749 R18 2.05116 0.00000 0.00019 -0.00001 0.00018 2.05134 R19 2.04864 -0.00002 -0.00046 0.00020 -0.00026 2.04839 R20 2.05193 -0.00014 -0.00011 0.00012 0.00002 2.05194 R21 2.04909 -0.00003 -0.00024 0.00009 -0.00015 2.04893 A1 2.12111 0.00005 0.00009 -0.00005 0.00004 2.12116 A2 2.04096 0.00000 0.00017 0.00004 0.00022 2.04118 A3 2.12102 -0.00005 -0.00027 0.00000 -0.00027 2.12075 A4 2.05560 -0.00011 0.00017 0.00000 0.00017 2.05577 A5 2.11750 -0.00004 0.00014 -0.00004 0.00010 2.11761 A6 2.09762 0.00019 -0.00034 0.00008 -0.00027 2.09736 A7 2.05628 -0.00007 -0.00031 0.00005 -0.00026 2.05602 A8 2.09642 0.00032 0.00006 0.00011 0.00017 2.09659 A9 2.11781 -0.00023 0.00017 -0.00012 0.00005 2.11786 A10 2.12101 0.00003 0.00016 -0.00005 0.00011 2.12112 A11 2.04125 -0.00001 0.00016 -0.00004 0.00012 2.04137 A12 2.12083 -0.00003 -0.00032 0.00009 -0.00023 2.12060 A13 2.10591 0.00005 0.00002 0.00004 0.00006 2.10596 A14 2.12457 -0.00005 -0.00018 -0.00006 -0.00024 2.12433 A15 2.05270 0.00000 0.00016 0.00003 0.00018 2.05288 A16 2.10606 0.00005 -0.00011 0.00001 -0.00011 2.10596 A17 2.12450 -0.00004 -0.00010 -0.00004 -0.00014 2.12436 A18 2.05261 0.00000 0.00022 0.00004 0.00025 2.05286 A19 1.26081 -0.00093 -0.00014 0.00010 -0.00004 1.26078 A20 1.17021 -0.00046 -0.00049 0.00015 -0.00033 1.16988 A21 1.84645 0.00038 0.00057 0.00059 0.00115 1.84760 A22 1.99084 -0.00011 0.00068 0.00006 0.00073 1.99158 A23 1.84806 0.00027 0.00067 0.00038 0.00105 1.84911 A24 1.98865 0.00010 -0.00128 -0.00063 -0.00191 1.98674 A25 1.44912 0.00038 0.00100 0.00045 0.00146 1.45058 A26 2.43641 -0.00018 -0.00139 -0.00064 -0.00203 2.43438 A27 2.26915 -0.00009 -0.00034 -0.00028 -0.00062 2.26854 A28 1.57079 0.00032 0.00024 0.00010 0.00034 1.57113 A29 2.17756 -0.00021 -0.00003 0.00018 0.00014 2.17771 A30 2.12160 0.00017 0.00051 -0.00009 0.00041 2.12201 A31 1.40328 -0.00009 -0.00069 -0.00008 -0.00077 1.40251 A32 1.99755 -0.00020 0.00035 0.00043 0.00078 1.99832 A33 1.94949 -0.00001 -0.00048 -0.00020 -0.00067 1.94882 A34 1.57825 0.00050 -0.00039 -0.00012 -0.00051 1.57773 A35 2.17677 0.00021 -0.00040 0.00007 -0.00033 2.17644 A36 2.12021 -0.00011 0.00023 0.00007 0.00030 2.12051 A37 1.94868 0.00019 0.00012 0.00002 0.00014 1.94881 A38 3.69846 0.00039 -0.00016 -0.00005 -0.00021 3.69825 A39 2.07533 0.00003 -0.00046 -0.00080 -0.00126 2.07408 D1 0.02249 0.00001 -0.00150 -0.00051 -0.00201 0.02048 D2 2.99538 0.00030 -0.00176 -0.00020 -0.00195 2.99343 D3 -3.13345 -0.00006 -0.00147 -0.00098 -0.00245 -3.13590 D4 -0.16057 0.00023 -0.00172 -0.00067 -0.00239 -0.16296 D5 -0.02145 0.00007 0.00008 0.00007 0.00014 -0.02131 D6 3.12491 -0.00002 0.00012 -0.00049 -0.00037 3.12453 D7 3.13515 0.00014 0.00004 0.00056 0.00060 3.13575 D8 -0.00168 0.00006 0.00008 0.00000 0.00008 -0.00159 D9 -0.00203 -0.00011 0.00180 0.00066 0.00246 0.00043 D10 2.97146 -0.00005 0.00132 0.00088 0.00220 2.97365 D11 -2.97692 -0.00038 0.00201 0.00036 0.00236 -2.97456 D12 -0.00343 -0.00032 0.00152 0.00058 0.00210 -0.00133 D13 -2.15289 -0.00002 -0.00050 -0.00077 -0.00127 -2.15416 D14 2.76388 -0.00018 0.00017 -0.00072 -0.00055 2.76333 D15 -0.07487 0.00002 0.00027 -0.00021 0.00006 -0.07481 D16 0.81598 0.00025 -0.00070 -0.00046 -0.00116 0.81481 D17 -0.55043 0.00009 -0.00004 -0.00041 -0.00044 -0.55088 D18 2.89400 0.00029 0.00006 0.00010 0.00017 2.89416 D19 -0.01998 0.00014 -0.00075 -0.00039 -0.00114 -0.02112 D20 3.13655 0.00007 -0.00109 -0.00013 -0.00122 3.13533 D21 -2.99130 0.00003 -0.00024 -0.00064 -0.00089 -2.99219 D22 0.16523 -0.00004 -0.00058 -0.00038 -0.00097 0.16427 D23 -0.81951 0.00000 -0.00116 -0.00025 -0.00140 -0.82092 D24 0.56229 -0.00121 -0.00052 -0.00010 -0.00062 0.56168 D25 -2.89485 -0.00003 -0.00070 0.00055 -0.00015 -2.89499 D26 2.14794 0.00007 -0.00171 0.00000 -0.00171 2.14623 D27 -2.75344 -0.00114 -0.00107 0.00015 -0.00092 -2.75436 D28 0.07261 0.00004 -0.00125 0.00080 -0.00045 0.07216 D29 0.02223 -0.00006 -0.00070 -0.00005 -0.00075 0.02148 D30 -3.12358 -0.00006 -0.00100 0.00028 -0.00072 -3.12429 D31 -3.13498 0.00001 -0.00034 -0.00033 -0.00066 -3.13565 D32 0.00239 0.00001 -0.00064 0.00000 -0.00063 0.00176 D33 -0.00126 -0.00004 0.00107 0.00023 0.00130 0.00004 D34 3.13576 0.00004 0.00103 0.00076 0.00179 3.13755 D35 -3.13881 -0.00005 0.00136 -0.00009 0.00127 -3.13754 D36 -0.00179 0.00003 0.00132 0.00045 0.00176 -0.00003 D37 -0.89673 0.00039 -0.00015 0.00022 0.00007 -0.89665 D38 1.29072 0.00011 -0.00015 0.00039 0.00024 1.29096 D39 -3.08005 0.00007 -0.00097 0.00013 -0.00084 -3.08088 D40 -1.36603 0.00046 -0.00001 0.00023 0.00022 -1.36581 D41 0.82142 0.00019 -0.00001 0.00040 0.00039 0.82181 D42 2.73383 0.00015 -0.00083 0.00015 -0.00069 2.73315 D43 -2.67716 0.00041 -0.00069 -0.00005 -0.00074 -2.67789 D44 -0.48970 0.00013 -0.00069 0.00012 -0.00057 -0.49027 D45 1.42271 0.00009 -0.00151 -0.00014 -0.00165 1.42106 D46 1.00361 0.00018 -0.00175 -0.00045 -0.00220 1.00142 D47 -3.09212 -0.00009 -0.00176 -0.00028 -0.00203 -3.09415 D48 -1.17971 -0.00013 -0.00258 -0.00053 -0.00311 -1.18281 D49 0.89588 -0.00054 0.00046 -0.00007 0.00039 0.89627 D50 2.67415 -0.00040 0.00086 0.00048 0.00134 2.67549 D51 -1.00731 -0.00007 -0.00048 -0.00029 -0.00077 -1.00808 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009346 0.001800 NO RMS Displacement 0.001843 0.001200 NO Predicted change in Energy=-4.696036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852409 -1.434187 -0.009120 2 6 0 0.677150 -0.771156 0.552060 3 6 0 0.678796 0.695956 0.604403 4 6 0 1.855027 1.394890 0.091464 5 6 0 2.922207 0.720988 -0.394467 6 6 0 2.920851 -0.729533 -0.446007 7 1 0 1.834428 -2.523407 -0.046402 8 1 0 1.839205 2.484054 0.131428 9 1 0 3.807267 1.238742 -0.763005 10 1 0 3.804970 -1.221459 -0.850449 11 16 0 -1.723081 0.020229 -0.597883 12 6 0 -0.463658 -1.466439 0.833002 13 1 0 -1.228247 -1.144641 1.533153 14 1 0 -0.562858 -2.517561 0.587501 15 6 0 -0.461954 1.371480 0.933024 16 1 0 -1.222892 1.004530 1.615206 17 1 0 -0.557528 2.438071 0.763181 18 8 0 -3.056847 0.004065 -0.098350 19 8 0 -1.249844 0.076051 -1.937830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 C 2.508244 1.468047 0.000000 4 C 2.830866 2.508246 1.461210 0.000000 5 C 2.436748 2.857042 2.455863 1.352460 0.000000 6 C 1.352396 2.456026 2.856954 2.436807 1.451437 7 H 1.090006 2.183536 3.481857 3.920776 3.439551 8 H 3.920783 3.481910 2.183472 1.090011 2.134915 9 H 3.396227 3.945468 3.457130 2.136760 1.089596 10 H 2.136723 3.457320 3.945382 3.396287 2.181809 11 S 3.904625 2.776647 2.769677 3.894579 4.702249 12 C 2.464625 1.365207 2.456301 3.756778 4.213740 13 H 3.457294 2.175447 2.808414 4.246676 4.941918 14 H 2.713516 2.142150 3.445096 4.625959 4.857792 15 C 3.757084 2.456335 1.365883 2.465191 3.692955 16 H 4.247735 2.809538 2.175628 3.456552 4.615303 17 H 4.625865 3.445017 2.142119 2.712904 4.049331 18 O 5.116378 3.868686 3.863625 5.108515 6.029158 19 O 3.952811 3.260463 3.250675 3.936698 4.494877 6 7 8 9 10 6 C 0.000000 7 H 2.134943 0.000000 8 H 3.439554 5.010620 0.000000 9 H 2.181817 4.308059 2.494811 0.000000 10 H 1.089602 2.494915 4.308032 2.461755 0.000000 11 S 4.706518 4.407957 4.392290 5.665403 5.671414 12 C 3.692397 2.678009 4.626206 5.301513 4.595129 13 H 4.615669 3.711599 4.953940 6.025716 5.569626 14 H 4.049866 2.479687 5.567231 5.918756 4.777605 15 C 4.214184 4.626315 2.678751 4.595691 5.301958 16 H 4.942284 4.955248 3.710394 5.568953 6.026100 17 H 4.857465 5.567148 2.479023 4.776931 5.918391 18 O 6.032570 5.505940 5.493129 7.005872 7.010856 19 O 4.502132 4.455043 4.429733 5.320379 5.330767 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.478527 1.085523 0.000000 14 H 3.031771 1.083960 1.794968 0.000000 15 C 2.400000 2.839682 2.697819 3.905664 0.000000 16 H 2.473216 2.700735 2.150744 3.727861 1.085841 17 H 3.009480 3.906263 3.725392 4.958748 1.084249 18 O 1.424333 3.123208 2.706493 3.612336 3.109184 19 O 1.422157 3.267243 3.679440 3.684572 3.246647 16 17 18 19 16 H 0.000000 17 H 1.795465 0.000000 18 O 2.701961 3.593496 0.000000 19 O 3.672447 3.654300 2.579560 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 1.802123 1.414115 -0.042933 2 6 0 0.653587 0.744216 -0.649452 3 6 0 0.647560 -0.723728 -0.665746 4 6 0 1.789927 -1.416554 -0.074034 5 6 0 2.834608 -0.737024 0.451351 6 6 0 2.840848 0.714312 0.467264 7 1 0 1.789946 2.504011 -0.033303 8 1 0 1.768492 -2.506263 -0.088140 9 1 0 3.695169 -1.250616 0.878992 10 1 0 3.705756 1.210968 0.906012 11 16 0 -1.809824 -0.004452 0.390199 12 6 0 -0.465737 1.438938 -1.007592 13 1 0 -1.194393 1.104328 -1.739343 14 1 0 -0.570330 2.496382 -0.793489 15 6 0 -0.478939 -1.400552 -1.037964 16 1 0 -1.199997 -1.046212 -1.768422 17 1 0 -0.590978 -2.462030 -0.847417 18 8 0 -3.115073 0.007073 -0.179816 19 8 0 -1.408721 -0.029783 1.754385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696001 0.7024326 0.6581893 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 337.4842645127 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001798 -0.000053 0.000211 Ang= -0.21 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) = 0.351538370091E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0001 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 0.000027350 -0.000036377 -0.000010212 2 6 -0.000056941 0.000052681 0.000016409 3 6 -0.000026496 -0.000024350 0.000008635 4 6 0.000004341 0.000025182 -0.000001518 5 6 0.000023297 -0.000004824 -0.000006197 6 6 0.000025646 0.000002100 -0.000012124 7 1 -0.000000460 -0.000004100 0.000001001 8 1 -0.000009630 0.000004952 -0.000001126 9 1 0.000002702 0.000001848 -0.000003034 10 1 0.000001287 0.000000258 -0.000001150 11 16 -0.006055527 -0.000018556 -0.006894174 12 6 0.002828949 -0.003322244 0.003242822 13 1 0.000000043 -0.000032905 -0.000036739 14 1 0.000027083 -0.000046718 0.000010151 15 6 0.003204074 0.003349396 0.003783548 16 1 0.000011520 0.000026989 -0.000001911 17 1 -0.000028774 -0.000008848 0.000007964 18 8 -0.000018347 0.000027981 -0.000062355 19 8 0.000039884 0.000007535 -0.000039989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894174 RMS 0.001619957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004989232 RMS 0.000692125 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -9.22D-07 DEPred=-4.70D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.07D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.00716 0.01130 0.01550 0.01643 Eigenvalues --- 0.01942 0.02073 0.02103 0.02108 0.02126 Eigenvalues --- 0.02133 0.02185 0.02612 0.03247 0.03789 Eigenvalues --- 0.05785 0.06269 0.07490 0.08586 0.12557 Eigenvalues --- 0.13885 0.15991 0.16003 0.16055 0.16146 Eigenvalues --- 0.16547 0.18401 0.20109 0.22001 0.22282 Eigenvalues --- 0.24052 0.27562 0.31620 0.32468 0.34580 Eigenvalues --- 0.34765 0.34828 0.34913 0.35000 0.35563 Eigenvalues --- 0.41409 0.42785 0.44733 0.45623 0.47338 Eigenvalues --- 0.52699 0.65890 0.93745 1.000641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.78674037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65196 -0.62977 -0.19548 0.25568 -0.08239 Iteration 1 RMS(Cart)= 0.00109755 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76169 0.00006 -0.00007 0.00016 0.00009 2.76178 R2 2.55566 0.00005 0.00005 0.00004 0.00009 2.55575 R3 2.05981 0.00000 0.00006 -0.00001 0.00004 2.05986 R4 2.77421 0.00062 -0.00003 0.00004 0.00001 2.77421 R5 2.57987 0.00032 -0.00005 0.00006 0.00001 2.57988 R6 2.76129 0.00002 0.00000 0.00010 0.00010 2.76138 R7 2.58114 0.00033 0.00003 -0.00014 -0.00011 2.58104 R8 2.55578 0.00003 0.00003 0.00002 0.00006 2.55584 R9 2.05982 0.00001 0.00003 0.00001 0.00004 2.05986 R10 2.74282 0.00003 -0.00009 0.00008 -0.00001 2.74280 R11 2.05904 0.00000 0.00003 0.00000 0.00003 2.05907 R12 2.05905 0.00000 -0.00002 0.00001 -0.00001 2.05904 R13 4.56820 0.00499 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00433 0.00000 0.00000 0.00000 4.53534 R15 4.67370 0.00139 0.00100 0.00025 0.00124 4.67494 R16 2.69160 -0.00001 0.00001 0.00000 0.00001 2.69161 R17 2.68749 0.00005 0.00008 0.00004 0.00012 2.68761 R18 2.05134 -0.00003 0.00000 -0.00009 -0.00009 2.05126 R19 2.04839 0.00004 -0.00005 0.00011 0.00007 2.04846 R20 2.05194 -0.00015 0.00004 -0.00006 -0.00002 2.05192 R21 2.04893 -0.00001 -0.00011 0.00000 -0.00011 2.04882 A1 2.12116 0.00004 0.00007 0.00001 0.00008 2.12124 A2 2.04118 -0.00002 0.00015 -0.00011 0.00004 2.04122 A3 2.12075 -0.00002 -0.00022 0.00010 -0.00013 2.12063 A4 2.05577 -0.00012 0.00006 -0.00008 -0.00003 2.05575 A5 2.11761 -0.00004 -0.00015 0.00003 -0.00012 2.11749 A6 2.09736 0.00020 0.00009 0.00004 0.00013 2.09749 A7 2.05602 -0.00003 -0.00012 0.00008 -0.00005 2.05597 A8 2.09659 0.00029 0.00012 -0.00009 0.00004 2.09662 A9 2.11786 -0.00025 0.00000 -0.00002 -0.00002 2.11784 A10 2.12112 0.00002 0.00009 -0.00002 0.00007 2.12119 A11 2.04137 -0.00002 0.00000 -0.00004 -0.00004 2.04133 A12 2.12060 0.00000 -0.00009 0.00006 -0.00002 2.12057 A13 2.10596 0.00004 0.00001 -0.00002 -0.00001 2.10595 A14 2.12433 -0.00002 -0.00016 0.00008 -0.00008 2.12425 A15 2.05288 -0.00002 0.00015 -0.00006 0.00009 2.05297 A16 2.10596 0.00006 -0.00009 0.00003 -0.00006 2.10590 A17 2.12436 -0.00003 -0.00011 0.00006 -0.00004 2.12431 A18 2.05286 -0.00003 0.00020 -0.00010 0.00010 2.05296 A19 1.26078 -0.00093 0.00012 -0.00003 0.00009 1.26087 A20 1.16988 -0.00046 0.00004 -0.00008 -0.00004 1.16984 A21 1.84760 0.00035 0.00099 0.00045 0.00143 1.84904 A22 1.99158 -0.00012 0.00005 -0.00015 -0.00011 1.99147 A23 1.84911 0.00026 0.00024 0.00018 0.00041 1.84952 A24 1.98674 0.00011 -0.00060 -0.00039 -0.00100 1.98574 A25 1.45058 0.00036 0.00051 0.00031 0.00083 1.45141 A26 2.43438 -0.00018 -0.00066 -0.00041 -0.00107 2.43331 A27 2.26854 -0.00006 -0.00046 -0.00003 -0.00049 2.26805 A28 1.57113 0.00032 0.00013 -0.00003 0.00010 1.57124 A29 2.17771 -0.00022 0.00043 0.00013 0.00056 2.17827 A30 2.12201 0.00017 0.00003 -0.00022 -0.00019 2.12182 A31 1.40251 -0.00008 -0.00034 -0.00033 -0.00067 1.40185 A32 1.99832 -0.00021 0.00065 0.00029 0.00095 1.99927 A33 1.94882 0.00001 -0.00055 0.00012 -0.00043 1.94839 A34 1.57773 0.00052 -0.00026 0.00000 -0.00027 1.57747 A35 2.17644 0.00023 -0.00013 0.00001 -0.00012 2.17632 A36 2.12051 -0.00014 0.00037 0.00000 0.00038 2.12089 A37 1.94881 0.00019 -0.00011 -0.00009 -0.00021 1.94861 A38 3.69825 0.00038 0.00011 0.00000 0.00011 3.69836 A39 2.07408 0.00004 -0.00097 0.00019 -0.00077 2.07330 D1 0.02048 0.00002 -0.00102 -0.00010 -0.00112 0.01936 D2 2.99343 0.00031 -0.00100 -0.00017 -0.00117 2.99225 D3 -3.13590 -0.00005 -0.00114 -0.00002 -0.00117 -3.13707 D4 -0.16296 0.00025 -0.00112 -0.00010 -0.00122 -0.16418 D5 -0.02131 0.00007 0.00015 -0.00008 0.00007 -0.02124 D6 3.12453 -0.00001 -0.00016 0.00015 -0.00001 3.12452 D7 3.13575 0.00014 0.00028 -0.00016 0.00012 3.13587 D8 -0.00159 0.00006 -0.00003 0.00007 0.00004 -0.00155 D9 0.00043 -0.00012 0.00115 0.00027 0.00142 0.00185 D10 2.97365 -0.00007 0.00114 0.00011 0.00124 2.97490 D11 -2.97456 -0.00039 0.00115 0.00035 0.00150 -2.97306 D12 -0.00133 -0.00033 0.00114 0.00018 0.00132 -0.00001 D13 -2.15416 -0.00001 -0.00080 0.00002 -0.00078 -2.15494 D14 2.76333 -0.00017 -0.00041 0.00047 0.00005 2.76338 D15 -0.07481 0.00001 0.00010 0.00029 0.00039 -0.07442 D16 0.81481 0.00026 -0.00078 -0.00007 -0.00085 0.81397 D17 -0.55088 0.00010 -0.00039 0.00037 -0.00002 -0.55090 D18 2.89416 0.00028 0.00012 0.00020 0.00032 2.89448 D19 -0.02112 0.00014 -0.00046 -0.00028 -0.00074 -0.02187 D20 3.13533 0.00007 -0.00057 -0.00028 -0.00085 3.13448 D21 -2.99219 0.00003 -0.00045 -0.00011 -0.00057 -2.99275 D22 0.16427 -0.00004 -0.00056 -0.00011 -0.00067 0.16360 D23 -0.82092 0.00000 -0.00061 -0.00016 -0.00077 -0.82168 D24 0.56168 -0.00120 -0.00016 0.00000 -0.00016 0.56152 D25 -2.89499 -0.00004 0.00036 -0.00035 0.00001 -2.89499 D26 2.14623 0.00008 -0.00064 -0.00032 -0.00096 2.14528 D27 -2.75436 -0.00112 -0.00019 -0.00016 -0.00035 -2.75471 D28 0.07216 0.00004 0.00033 -0.00051 -0.00018 0.07198 D29 0.02148 -0.00005 -0.00043 0.00011 -0.00032 0.02116 D30 -3.12429 -0.00005 -0.00046 0.00007 -0.00039 -3.12468 D31 -3.13565 0.00002 -0.00032 0.00011 -0.00021 -3.13586 D32 0.00176 0.00002 -0.00034 0.00007 -0.00028 0.00149 D33 0.00004 -0.00005 0.00060 0.00008 0.00068 0.00072 D34 3.13755 0.00002 0.00090 -0.00014 0.00076 3.13831 D35 -3.13754 -0.00005 0.00063 0.00012 0.00075 -3.13679 D36 -0.00003 0.00002 0.00093 -0.00010 0.00082 0.00080 D37 -0.89665 0.00039 0.00028 0.00002 0.00030 -0.89635 D38 1.29096 0.00010 0.00073 0.00020 0.00093 1.29190 D39 -3.08088 0.00009 -0.00003 0.00019 0.00016 -3.08073 D40 -1.36581 0.00046 0.00038 0.00005 0.00043 -1.36538 D41 0.82181 0.00018 0.00083 0.00023 0.00106 0.82287 D42 2.73315 0.00016 0.00006 0.00022 0.00028 2.73343 D43 -2.67789 0.00041 0.00026 -0.00004 0.00022 -2.67767 D44 -0.49027 0.00012 0.00072 0.00014 0.00085 -0.48942 D45 1.42106 0.00011 -0.00005 0.00013 0.00008 1.42114 D46 1.00142 0.00019 -0.00035 -0.00040 -0.00075 1.00066 D47 -3.09415 -0.00009 0.00010 -0.00022 -0.00012 -3.09427 D48 -1.18281 -0.00011 -0.00067 -0.00023 -0.00089 -1.18371 D49 0.89627 -0.00052 0.00003 0.00013 0.00016 0.89643 D50 2.67549 -0.00043 0.00106 0.00056 0.00162 2.67710 D51 -1.00808 -0.00004 -0.00018 0.00024 0.00006 -1.00802 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-2.283202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852832 -1.434356 -0.008157 2 6 0 0.677160 -0.771353 0.552311 3 6 0 0.678729 0.695765 0.604595 4 6 0 1.854553 1.394739 0.090631 5 6 0 2.921777 0.720902 -0.395382 6 6 0 2.921064 -0.729657 -0.445639 7 1 0 1.835446 -2.523643 -0.044407 8 1 0 1.838338 2.483944 0.129813 9 1 0 3.806311 1.238839 -0.764971 10 1 0 3.805403 -1.221649 -0.849510 11 16 0 -1.722981 0.020746 -0.597634 12 6 0 -0.463734 -1.466817 0.832477 13 1 0 -1.229134 -1.145660 1.531965 14 1 0 -0.562302 -2.518063 0.587092 15 6 0 -0.461791 1.371230 0.933899 16 1 0 -1.222269 1.004113 1.616487 17 1 0 -0.557892 2.437740 0.764221 18 8 0 -3.057340 0.005700 -0.099643 19 8 0 -1.248768 0.078152 -1.937237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461473 0.000000 3 C 2.508265 1.468050 0.000000 4 C 2.830820 2.508258 1.461262 0.000000 5 C 2.436744 2.857141 2.455982 1.352491 0.000000 6 C 1.352446 2.456165 2.857076 2.436819 1.451429 7 H 1.090028 2.183625 3.481922 3.920754 3.439530 8 H 3.920755 3.481925 2.183506 1.090030 2.134944 9 H 3.396294 3.945591 3.457226 2.136754 1.089612 10 H 2.136739 3.457423 3.945502 3.396347 2.181865 11 S 3.905284 2.776773 2.769335 3.893625 4.701584 12 C 2.464589 1.365211 2.456402 3.756766 4.213720 13 H 3.457432 2.175726 2.809057 4.247375 4.942548 14 H 2.713230 2.142071 3.445163 4.625763 4.857464 15 C 3.757161 2.456315 1.365826 2.465178 3.693026 16 H 4.247569 2.809373 2.175499 3.456538 4.615294 17 H 4.626152 3.445074 2.142240 2.713202 4.049729 18 O 5.117804 3.869799 3.863982 5.108065 6.028998 19 O 3.953347 3.260170 3.249246 3.933986 4.492648 6 7 8 9 10 6 C 0.000000 7 H 2.134932 0.000000 8 H 3.439574 5.010617 0.000000 9 H 2.181883 4.308107 2.494763 0.000000 10 H 1.089599 2.494816 4.308113 2.461940 0.000000 11 S 4.706735 4.409351 4.390845 5.664346 5.671861 12 C 3.692403 2.678066 4.626206 5.301481 4.595076 13 H 4.616072 3.711528 4.954740 6.026397 5.569898 14 H 4.049539 2.479520 5.567068 5.918375 4.777171 15 C 4.214327 4.626491 2.678671 4.595691 5.302124 16 H 4.942218 4.955123 3.710446 5.568936 6.025997 17 H 4.857911 5.567518 2.479220 4.777244 5.918919 18 O 6.033388 5.508174 5.491995 7.005212 7.011842 19 O 4.501657 4.456963 4.426144 5.317445 5.330786 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.477817 1.085478 0.000000 14 H 3.032540 1.083996 1.794697 0.000000 15 C 2.400000 2.839860 2.698377 3.906018 0.000000 16 H 2.473874 2.701026 2.151445 3.728396 1.085830 17 H 3.008976 3.906288 3.725688 4.958969 1.084190 18 O 1.424337 3.124731 2.707418 3.614720 3.109624 19 O 1.422221 3.267189 3.678786 3.685622 3.245737 16 17 18 19 16 H 0.000000 17 H 1.795282 0.000000 18 O 2.703594 3.592815 0.000000 19 O 3.672473 3.652785 2.579328 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 1.803157 1.413846 -0.041728 2 6 0 0.653871 0.745426 -0.648571 3 6 0 0.647132 -0.722492 -0.667078 4 6 0 1.788752 -1.416736 -0.075457 5 6 0 2.833774 -0.738532 0.451041 6 6 0 2.841350 0.712779 0.467950 7 1 0 1.792099 2.503770 -0.031414 8 1 0 1.766414 -2.506434 -0.090487 9 1 0 3.693540 -1.253310 0.878897 10 1 0 3.706730 1.208436 0.906887 11 16 0 -1.809756 -0.004501 0.389996 12 6 0 -0.465287 1.441381 -1.004848 13 1 0 -1.194941 1.108878 -1.736496 14 1 0 -0.568782 2.498656 -0.789193 15 6 0 -0.479399 -1.398213 -1.040989 16 1 0 -1.199837 -1.042281 -1.771269 17 1 0 -0.592408 -2.459855 -0.852275 18 8 0 -3.115695 0.007388 -0.178440 19 8 0 -1.407657 -0.033712 1.753878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696407 0.7024749 0.6582037 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 337.4845083506 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000853 -0.000043 0.000133 Ang= -0.10 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) = 0.351501361524E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0001 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 0.000059652 -0.000011775 -0.000019270 2 6 -0.000036352 0.000034108 0.000006711 3 6 0.000045723 -0.000030584 -0.000025605 4 6 0.000009312 0.000005419 0.000000948 5 6 -0.000011465 0.000018183 0.000005215 6 6 -0.000032955 -0.000020654 0.000014851 7 1 -0.000010968 0.000009954 -0.000000701 8 1 -0.000009615 -0.000005637 -0.000001487 9 1 0.000001523 -0.000009014 0.000006864 10 1 -0.000000228 0.000006662 -0.000004489 11 16 -0.006049970 0.000034130 -0.006964249 12 6 0.002843817 -0.003354648 0.003266115 13 1 0.000016890 -0.000004332 -0.000013669 14 1 0.000024008 -0.000037972 -0.000011855 15 6 0.003127904 0.003328002 0.003790411 16 1 0.000000274 0.000013622 -0.000003141 17 1 -0.000004667 0.000018197 -0.000000051 18 8 -0.000012570 0.000011583 -0.000029961 19 8 0.000039685 -0.000005243 -0.000016637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964249 RMS 0.001624152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005007777 RMS 0.000692846 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -3.70D-07 DEPred=-2.28D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.16D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00476 0.00713 0.01180 0.01550 0.01645 Eigenvalues --- 0.01916 0.02075 0.02103 0.02112 0.02124 Eigenvalues --- 0.02134 0.02199 0.02603 0.02637 0.03618 Eigenvalues --- 0.05497 0.06027 0.07511 0.08334 0.11054 Eigenvalues --- 0.13868 0.15943 0.16002 0.16054 0.16320 Eigenvalues --- 0.16525 0.18283 0.20083 0.22009 0.22458 Eigenvalues --- 0.24141 0.27565 0.31260 0.32452 0.34416 Eigenvalues --- 0.34794 0.34841 0.34906 0.35191 0.35842 Eigenvalues --- 0.41679 0.42238 0.44905 0.45841 0.48281 Eigenvalues --- 0.52785 0.65786 0.93665 0.996251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.72872765D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42030 -0.36300 -0.21418 0.18555 -0.02868 Iteration 1 RMS(Cart)= 0.00036724 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76178 0.00002 0.00009 -0.00003 0.00006 2.76185 R2 2.55575 -0.00002 0.00000 -0.00005 -0.00005 2.55570 R3 2.05986 -0.00001 0.00001 -0.00003 -0.00002 2.05983 R4 2.77421 0.00061 -0.00003 -0.00006 -0.00008 2.77413 R5 2.57988 0.00031 0.00003 -0.00003 0.00000 2.57988 R6 2.76138 -0.00003 0.00003 -0.00005 -0.00002 2.76137 R7 2.58104 0.00036 -0.00004 0.00010 0.00006 2.58109 R8 2.55584 -0.00002 -0.00002 0.00000 -0.00002 2.55581 R9 2.05986 -0.00001 0.00001 -0.00002 -0.00001 2.05985 R10 2.74280 0.00002 -0.00001 -0.00001 -0.00001 2.74279 R11 2.05907 -0.00001 0.00000 -0.00001 -0.00001 2.05906 R12 2.05904 0.00000 -0.00001 0.00000 -0.00001 2.05904 R13 4.56820 0.00501 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00432 0.00000 0.00000 0.00000 4.53534 R15 4.67494 0.00138 0.00032 0.00004 0.00037 4.67531 R16 2.69161 0.00000 0.00000 0.00002 0.00001 2.69162 R17 2.68761 0.00003 0.00005 0.00003 0.00008 2.68769 R18 2.05126 -0.00002 -0.00008 -0.00002 -0.00011 2.05115 R19 2.04846 0.00004 0.00011 0.00003 0.00014 2.04860 R20 2.05192 -0.00015 0.00001 -0.00001 0.00000 2.05192 R21 2.04882 0.00002 -0.00003 0.00006 0.00003 2.04885 A1 2.12124 0.00003 0.00003 -0.00004 0.00000 2.12124 A2 2.04122 -0.00002 0.00001 -0.00003 -0.00003 2.04120 A3 2.12063 -0.00001 -0.00004 0.00007 0.00003 2.12065 A4 2.05575 -0.00012 -0.00006 0.00001 -0.00004 2.05570 A5 2.11749 -0.00004 -0.00010 -0.00002 -0.00012 2.11737 A6 2.09749 0.00020 0.00015 0.00003 0.00018 2.09767 A7 2.05597 -0.00003 0.00002 0.00004 0.00006 2.05603 A8 2.09662 0.00028 0.00000 0.00004 0.00003 2.09666 A9 2.11784 -0.00025 -0.00002 -0.00005 -0.00007 2.11777 A10 2.12119 0.00001 0.00002 -0.00004 -0.00003 2.12116 A11 2.04133 -0.00001 -0.00005 0.00002 -0.00003 2.04130 A12 2.12057 0.00000 0.00003 0.00003 0.00006 2.12063 A13 2.10595 0.00004 -0.00001 0.00000 -0.00001 2.10595 A14 2.12425 -0.00001 -0.00003 0.00004 0.00001 2.12426 A15 2.05297 -0.00003 0.00003 -0.00004 -0.00001 2.05297 A16 2.10590 0.00007 -0.00001 0.00003 0.00002 2.10592 A17 2.12431 -0.00003 -0.00002 0.00002 0.00000 2.12431 A18 2.05296 -0.00004 0.00003 -0.00004 -0.00002 2.05295 A19 1.26087 -0.00094 0.00008 0.00003 0.00011 1.26098 A20 1.16984 -0.00047 0.00007 0.00008 0.00016 1.16999 A21 1.84904 0.00032 0.00060 0.00035 0.00095 1.84999 A22 1.99147 -0.00013 -0.00018 -0.00026 -0.00043 1.99104 A23 1.84952 0.00025 0.00005 0.00016 0.00021 1.84973 A24 1.98574 0.00012 -0.00022 -0.00021 -0.00043 1.98531 A25 1.45141 0.00034 0.00019 0.00020 0.00040 1.45180 A26 2.43331 -0.00016 -0.00023 -0.00021 -0.00045 2.43286 A27 2.26805 -0.00003 -0.00018 -0.00003 -0.00021 2.26784 A28 1.57124 0.00032 -0.00001 0.00004 0.00003 1.57126 A29 2.17827 -0.00023 0.00033 -0.00005 0.00028 2.17854 A30 2.12182 0.00017 -0.00019 -0.00010 -0.00029 2.12153 A31 1.40185 -0.00008 -0.00022 0.00008 -0.00014 1.40170 A32 1.99927 -0.00023 0.00041 0.00010 0.00051 1.99978 A33 1.94839 0.00002 -0.00016 0.00009 -0.00007 1.94832 A34 1.57747 0.00053 -0.00006 -0.00001 -0.00007 1.57740 A35 2.17632 0.00023 0.00001 0.00005 0.00005 2.17637 A36 2.12089 -0.00016 0.00018 -0.00006 0.00012 2.12101 A37 1.94861 0.00020 -0.00015 -0.00002 -0.00016 1.94844 A38 3.69836 0.00036 0.00012 -0.00007 0.00005 3.69841 A39 2.07330 0.00004 -0.00031 0.00011 -0.00019 2.07311 D1 0.01936 0.00003 -0.00023 -0.00005 -0.00028 0.01909 D2 2.99225 0.00032 -0.00026 0.00007 -0.00019 2.99207 D3 -3.13707 -0.00004 -0.00029 0.00008 -0.00021 -3.13728 D4 -0.16418 0.00025 -0.00032 0.00020 -0.00012 -0.16430 D5 -0.02124 0.00007 -0.00003 0.00012 0.00008 -0.02116 D6 3.12452 -0.00001 -0.00008 0.00015 0.00007 3.12460 D7 3.13587 0.00014 0.00003 -0.00002 0.00001 3.13588 D8 -0.00155 0.00006 -0.00001 0.00001 0.00000 -0.00155 D9 0.00185 -0.00013 0.00036 -0.00003 0.00034 0.00219 D10 2.97490 -0.00008 0.00031 0.00016 0.00047 2.97537 D11 -2.97306 -0.00040 0.00042 -0.00014 0.00028 -2.97278 D12 -0.00001 -0.00034 0.00037 0.00004 0.00041 0.00040 D13 -2.15494 -0.00001 -0.00024 -0.00020 -0.00043 -2.15537 D14 2.76338 -0.00018 0.00009 -0.00032 -0.00023 2.76315 D15 -0.07442 0.00000 0.00019 -0.00008 0.00011 -0.07431 D16 0.81397 0.00026 -0.00029 -0.00008 -0.00036 0.81360 D17 -0.55090 0.00009 0.00004 -0.00020 -0.00016 -0.55106 D18 2.89448 0.00027 0.00014 0.00004 0.00018 2.89466 D19 -0.02187 0.00014 -0.00026 0.00004 -0.00022 -0.02209 D20 3.13448 0.00007 -0.00017 -0.00014 -0.00031 3.13417 D21 -2.99275 0.00003 -0.00021 -0.00015 -0.00037 -2.99312 D22 0.16360 -0.00004 -0.00013 -0.00033 -0.00046 0.16314 D23 -0.82168 0.00000 -0.00016 0.00002 -0.00014 -0.82182 D24 0.56152 -0.00120 -0.00001 0.00004 0.00003 0.56155 D25 -2.89499 -0.00004 0.00014 -0.00009 0.00006 -2.89493 D26 2.14528 0.00008 -0.00021 0.00022 0.00001 2.14529 D27 -2.75471 -0.00112 -0.00005 0.00024 0.00019 -2.75452 D28 0.07198 0.00004 0.00010 0.00011 0.00021 0.07218 D29 0.02116 -0.00005 0.00000 0.00002 0.00002 0.02119 D30 -3.12468 -0.00005 0.00005 -0.00007 -0.00002 -3.12470 D31 -3.13586 0.00002 -0.00009 0.00021 0.00012 -3.13574 D32 0.00149 0.00002 -0.00004 0.00011 0.00007 0.00156 D33 0.00072 -0.00006 0.00015 -0.00010 0.00005 0.00077 D34 3.13831 0.00002 0.00020 -0.00014 0.00006 3.13837 D35 -3.13679 -0.00006 0.00011 -0.00001 0.00009 -3.13670 D36 0.00080 0.00002 0.00015 -0.00005 0.00010 0.00090 D37 -0.89635 0.00038 0.00018 0.00006 0.00024 -0.89611 D38 1.29190 0.00009 0.00055 -0.00001 0.00054 1.29244 D39 -3.08073 0.00009 0.00027 0.00012 0.00039 -3.08033 D40 -1.36538 0.00045 0.00022 0.00006 0.00028 -1.36510 D41 0.82287 0.00016 0.00059 -0.00001 0.00058 0.82345 D42 2.73343 0.00015 0.00031 0.00012 0.00043 2.73386 D43 -2.67767 0.00041 0.00027 -0.00003 0.00024 -2.67743 D44 -0.48942 0.00011 0.00064 -0.00010 0.00054 -0.48888 D45 1.42114 0.00011 0.00036 0.00004 0.00040 1.42154 D46 1.00066 0.00019 0.00000 -0.00012 -0.00012 1.00055 D47 -3.09427 -0.00010 0.00037 -0.00019 0.00018 -3.09409 D48 -1.18371 -0.00010 0.00009 -0.00006 0.00003 -1.18367 D49 0.89643 -0.00053 0.00000 -0.00008 -0.00007 0.89636 D50 2.67710 -0.00046 0.00065 0.00026 0.00091 2.67801 D51 -1.00802 -0.00003 0.00013 0.00015 0.00028 -1.00773 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001804 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-8.151376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852949 -1.434391 -0.007938 2 6 0 0.677120 -0.771379 0.552277 3 6 0 0.678710 0.695696 0.604494 4 6 0 1.854431 1.394708 0.090373 5 6 0 2.921701 0.720881 -0.395517 6 6 0 2.921109 -0.729682 -0.445496 7 1 0 1.835646 -2.523675 -0.043966 8 1 0 1.838015 2.483916 0.129278 9 1 0 3.806173 1.238814 -0.765249 10 1 0 3.805513 -1.221661 -0.849231 11 16 0 -1.723167 0.020855 -0.597345 12 6 0 -0.463714 -1.467015 0.832265 13 1 0 -1.229322 -1.146311 1.531645 14 1 0 -0.561742 -2.518389 0.586878 15 6 0 -0.461723 1.371238 0.934068 16 1 0 -1.222052 1.004248 1.616889 17 1 0 -0.557972 2.437745 0.764360 18 8 0 -3.057806 0.006654 -0.100059 19 8 0 -1.248469 0.078421 -1.936818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461506 0.000000 3 C 2.508222 1.468005 0.000000 4 C 2.830807 2.508257 1.461252 0.000000 5 C 2.436728 2.857149 2.455945 1.352479 0.000000 6 C 1.352419 2.456171 2.857014 2.436799 1.451423 7 H 1.090018 2.183628 3.481860 3.920731 3.439513 8 H 3.920736 3.481889 2.183472 1.090026 2.134965 9 H 3.396267 3.945596 3.457195 2.136747 1.089608 10 H 2.136711 3.457430 3.945436 3.396316 2.181845 11 S 3.905604 2.776805 2.769267 3.893538 4.701656 12 C 2.464535 1.365212 2.456488 3.756815 4.213713 13 H 3.457412 2.175835 2.809481 4.247773 4.942808 14 H 2.712856 2.141966 3.445195 4.625660 4.857195 15 C 3.757211 2.456326 1.365857 2.465145 3.693010 16 H 4.247664 2.809467 2.175556 3.456509 4.615275 17 H 4.626274 3.445128 2.142353 2.713276 4.049822 18 O 5.118653 3.870471 3.864288 5.108133 6.029255 19 O 3.953222 3.259700 3.248586 3.933205 4.492069 6 7 8 9 10 6 C 0.000000 7 H 2.134916 0.000000 8 H 3.439573 5.010587 0.000000 9 H 2.181870 4.308080 2.494815 0.000000 10 H 1.089595 2.494808 4.308112 2.461908 0.000000 11 S 4.706980 4.409763 4.390520 5.664381 5.672177 12 C 3.692338 2.677941 4.626230 5.301462 4.594989 13 H 4.616139 3.711296 4.955173 6.026670 5.569902 14 H 4.049138 2.479004 5.566981 5.918065 4.776696 15 C 4.214334 4.626533 2.678532 4.595666 5.302130 16 H 4.942238 4.955219 3.710312 5.568900 6.026012 17 H 4.858018 5.567628 2.479156 4.777331 5.919031 18 O 6.033982 5.509228 5.491674 7.005348 7.012500 19 O 4.501383 4.457080 4.425103 5.316812 5.330646 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.477651 1.085421 0.000000 14 H 3.032994 1.084071 1.794672 0.000000 15 C 2.400000 2.840079 2.698955 3.906372 0.000000 16 H 2.474068 2.701453 2.152259 3.729062 1.085830 17 H 3.008867 3.906488 3.726244 4.959312 1.084205 18 O 1.424344 3.125738 2.708346 3.616360 3.109848 19 O 1.422266 3.266807 3.678392 3.685655 3.245355 16 17 18 19 16 H 0.000000 17 H 1.795194 0.000000 18 O 2.704274 3.592574 0.000000 19 O 3.672422 3.652335 2.579250 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 1.803544 1.413706 -0.041569 2 6 0 0.653970 0.745622 -0.648318 3 6 0 0.647026 -0.722245 -0.667153 4 6 0 1.788443 -1.416856 -0.075596 5 6 0 2.833635 -0.738965 0.450938 6 6 0 2.841567 0.712337 0.467966 7 1 0 1.792746 2.503621 -0.031179 8 1 0 1.765724 -2.506541 -0.090652 9 1 0 3.693264 -1.253981 0.878773 10 1 0 3.707105 1.207728 0.906882 11 16 0 -1.809874 -0.004352 0.389783 12 6 0 -0.465040 1.442019 -1.004202 13 1 0 -1.194973 1.110279 -1.735834 14 1 0 -0.567828 2.499375 -0.788233 15 6 0 -0.479517 -1.397779 -1.041480 16 1 0 -1.199759 -1.041673 -1.771868 17 1 0 -0.592831 -2.459450 -0.853027 18 8 0 -3.116148 0.007061 -0.177909 19 8 0 -1.407254 -0.034156 1.753545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698300 0.7024617 0.6581542 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 337.4834146827 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000012 0.000045 Ang= -0.02 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) = 0.351488805381E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0001 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 0.000023158 -0.000014995 -0.000013575 2 6 -0.000013885 0.000017133 0.000006199 3 6 0.000002455 0.000006111 0.000000191 4 6 -0.000001650 0.000009552 -0.000003695 5 6 -0.000001471 0.000020085 -0.000003234 6 6 -0.000007839 -0.000013702 0.000009274 7 1 -0.000008984 0.000004503 -0.000001776 8 1 -0.000003217 -0.000003131 0.000000340 9 1 0.000004140 -0.000006968 0.000007085 10 1 0.000003599 0.000004681 -0.000005304 11 16 -0.006033446 0.000053941 -0.006996467 12 6 0.002854202 -0.003392377 0.003264193 13 1 0.000011263 0.000012528 -0.000003094 14 1 0.000009302 -0.000009382 -0.000013025 15 6 0.003118646 0.003306452 0.003776155 16 1 0.000005247 0.000002709 -0.000008459 17 1 0.000010172 0.000009380 -0.000001766 18 8 -0.000001716 0.000002550 -0.000018297 19 8 0.000030024 -0.000009070 0.000005257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996467 RMS 0.001625393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005001711 RMS 0.000691627 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.26D-07 DEPred=-8.15D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.64D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00480 0.00743 0.01157 0.01552 0.01643 Eigenvalues --- 0.01821 0.02016 0.02090 0.02103 0.02121 Eigenvalues --- 0.02133 0.02194 0.02370 0.02568 0.03744 Eigenvalues --- 0.04850 0.05973 0.07467 0.08127 0.09499 Eigenvalues --- 0.14643 0.15783 0.16001 0.16004 0.16073 Eigenvalues --- 0.16518 0.18305 0.19920 0.22000 0.22377 Eigenvalues --- 0.24023 0.27529 0.31276 0.32353 0.33702 Eigenvalues --- 0.34783 0.34839 0.34907 0.35012 0.35781 Eigenvalues --- 0.41529 0.42191 0.44808 0.45715 0.49122 Eigenvalues --- 0.52931 0.65779 0.93710 0.995541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.70140722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59423 -0.47281 -0.30726 0.22324 -0.03740 Iteration 1 RMS(Cart)= 0.00023831 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76185 0.00002 0.00008 0.00002 0.00010 2.76194 R2 2.55570 0.00001 -0.00001 -0.00001 -0.00002 2.55568 R3 2.05983 0.00000 -0.00002 0.00000 -0.00002 2.05981 R4 2.77413 0.00063 -0.00005 0.00001 -0.00004 2.77408 R5 2.57988 0.00031 0.00000 0.00003 0.00003 2.57991 R6 2.76137 -0.00001 0.00001 0.00001 0.00002 2.76138 R7 2.58109 0.00033 0.00002 -0.00005 -0.00004 2.58106 R8 2.55581 0.00000 0.00001 -0.00003 -0.00001 2.55580 R9 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05984 R10 2.74279 0.00003 0.00002 0.00003 0.00004 2.74284 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R13 4.56820 0.00500 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00431 0.00000 0.00000 0.00000 4.53534 R15 4.67531 0.00137 0.00012 -0.00018 -0.00006 4.67525 R16 2.69162 0.00000 0.00000 -0.00001 0.00000 2.69162 R17 2.68769 0.00000 0.00005 0.00001 0.00005 2.68774 R18 2.05115 -0.00001 -0.00009 0.00001 -0.00008 2.05107 R19 2.04860 0.00001 0.00011 -0.00001 0.00010 2.04870 R20 2.05192 -0.00016 -0.00001 -0.00001 -0.00003 2.05190 R21 2.04885 0.00001 0.00003 0.00001 0.00003 2.04888 A1 2.12124 0.00003 0.00000 -0.00002 -0.00002 2.12122 A2 2.04120 -0.00002 -0.00005 -0.00001 -0.00006 2.04114 A3 2.12065 -0.00001 0.00005 0.00003 0.00008 2.12073 A4 2.05570 -0.00012 -0.00005 0.00000 -0.00004 2.05566 A5 2.11737 -0.00003 -0.00008 0.00003 -0.00005 2.11732 A6 2.09767 0.00019 0.00013 -0.00004 0.00010 2.09777 A7 2.05603 -0.00003 0.00007 0.00001 0.00007 2.05611 A8 2.09666 0.00029 0.00000 -0.00001 -0.00001 2.09665 A9 2.11777 -0.00024 -0.00005 0.00000 -0.00005 2.11772 A10 2.12116 0.00001 -0.00003 -0.00001 -0.00004 2.12112 A11 2.04130 -0.00001 -0.00004 0.00001 -0.00003 2.04127 A12 2.12063 0.00000 0.00006 0.00000 0.00006 2.12070 A13 2.10595 0.00004 -0.00001 0.00001 -0.00001 2.10594 A14 2.12426 -0.00001 0.00004 0.00002 0.00006 2.12432 A15 2.05297 -0.00003 -0.00003 -0.00002 -0.00005 2.05292 A16 2.10592 0.00006 0.00002 0.00001 0.00003 2.10595 A17 2.12431 -0.00002 0.00002 0.00002 0.00004 2.12435 A18 2.05295 -0.00004 -0.00004 -0.00003 -0.00007 2.05288 A19 1.26098 -0.00095 0.00007 -0.00003 0.00004 1.26102 A20 1.16999 -0.00048 0.00011 -0.00002 0.00009 1.17008 A21 1.84999 0.00030 0.00051 0.00025 0.00076 1.85075 A22 1.99104 -0.00012 -0.00033 -0.00024 -0.00057 1.99047 A23 1.84973 0.00025 0.00007 0.00016 0.00023 1.84996 A24 1.98531 0.00013 -0.00015 -0.00020 -0.00035 1.98496 A25 1.45180 0.00034 0.00016 0.00020 0.00035 1.45216 A26 2.43286 -0.00016 -0.00016 -0.00018 -0.00034 2.43252 A27 2.26784 -0.00002 -0.00008 0.00004 -0.00004 2.26780 A28 1.57126 0.00032 -0.00001 -0.00004 -0.00005 1.57121 A29 2.17854 -0.00024 0.00017 -0.00008 0.00009 2.17864 A30 2.12153 0.00017 -0.00023 0.00001 -0.00022 2.12131 A31 1.40170 -0.00008 -0.00005 -0.00005 -0.00010 1.40160 A32 1.99978 -0.00024 0.00027 0.00000 0.00026 2.00004 A33 1.94832 0.00002 0.00003 0.00009 0.00011 1.94844 A34 1.57740 0.00053 0.00000 -0.00001 -0.00001 1.57739 A35 2.17637 0.00023 0.00006 0.00005 0.00011 2.17648 A36 2.12101 -0.00017 0.00005 -0.00008 -0.00003 2.12099 A37 1.94844 0.00022 -0.00012 0.00005 -0.00007 1.94837 A38 3.69841 0.00036 0.00005 -0.00009 -0.00003 3.69838 A39 2.07311 0.00004 0.00001 0.00003 0.00003 2.07314 D1 0.01909 0.00003 -0.00002 0.00016 0.00014 0.01923 D2 2.99207 0.00032 0.00002 0.00017 0.00019 2.99225 D3 -3.13728 -0.00004 0.00010 0.00002 0.00012 -3.13716 D4 -0.16430 0.00025 0.00014 0.00003 0.00016 -0.16414 D5 -0.02116 0.00006 0.00004 -0.00013 -0.00009 -0.02125 D6 3.12460 -0.00002 0.00012 -0.00016 -0.00004 3.12456 D7 3.13588 0.00014 -0.00008 0.00001 -0.00006 3.13582 D8 -0.00155 0.00006 0.00000 -0.00001 -0.00001 -0.00156 D9 0.00219 -0.00013 0.00002 -0.00004 -0.00002 0.00217 D10 2.97537 -0.00008 0.00011 -0.00005 0.00005 2.97542 D11 -2.97278 -0.00040 0.00000 -0.00005 -0.00005 -2.97283 D12 0.00040 -0.00034 0.00009 -0.00007 0.00002 0.00043 D13 -2.15537 0.00000 -0.00015 0.00008 -0.00007 -2.15544 D14 2.76315 -0.00018 -0.00006 0.00016 0.00010 2.76325 D15 -0.07431 -0.00001 0.00009 0.00005 0.00014 -0.07417 D16 0.81360 0.00026 -0.00013 0.00009 -0.00004 0.81356 D17 -0.55106 0.00009 -0.00003 0.00017 0.00013 -0.55093 D18 2.89466 0.00026 0.00011 0.00006 0.00017 2.89483 D19 -0.02209 0.00014 -0.00005 -0.00012 -0.00017 -0.02225 D20 3.13417 0.00008 -0.00013 0.00006 -0.00007 3.13411 D21 -2.99312 0.00004 -0.00014 -0.00010 -0.00024 -2.99336 D22 0.16314 -0.00003 -0.00023 0.00008 -0.00014 0.16300 D23 -0.82182 0.00000 0.00002 -0.00001 0.00001 -0.82181 D24 0.56155 -0.00119 0.00009 -0.00013 -0.00004 0.56151 D25 -2.89493 -0.00005 0.00001 -0.00004 -0.00002 -2.89495 D26 2.14529 0.00008 0.00013 -0.00003 0.00010 2.14539 D27 -2.75452 -0.00111 0.00020 -0.00015 0.00005 -2.75447 D28 0.07218 0.00003 0.00012 -0.00006 0.00006 0.07225 D29 0.02119 -0.00005 0.00007 0.00016 0.00023 0.02142 D30 -3.12470 -0.00005 0.00002 0.00027 0.00029 -3.12441 D31 -3.13574 0.00002 0.00016 -0.00003 0.00012 -3.13562 D32 0.00156 0.00002 0.00010 0.00008 0.00018 0.00174 D33 0.00077 -0.00006 -0.00007 -0.00003 -0.00010 0.00067 D34 3.13837 0.00002 -0.00015 -0.00001 -0.00015 3.13821 D35 -3.13670 -0.00006 -0.00002 -0.00014 -0.00016 -3.13686 D36 0.00090 0.00002 -0.00009 -0.00011 -0.00021 0.00069 D37 -0.89611 0.00038 0.00014 -0.00007 0.00008 -0.89604 D38 1.29244 0.00008 0.00033 -0.00013 0.00019 1.29263 D39 -3.08033 0.00008 0.00033 -0.00006 0.00027 -3.08006 D40 -1.36510 0.00045 0.00016 -0.00008 0.00008 -1.36502 D41 0.82345 0.00015 0.00034 -0.00015 0.00020 0.82364 D42 2.73386 0.00015 0.00035 -0.00007 0.00028 2.73414 D43 -2.67743 0.00041 0.00019 -0.00017 0.00002 -2.67740 D44 -0.48888 0.00011 0.00038 -0.00023 0.00014 -0.48874 D45 1.42154 0.00011 0.00038 -0.00016 0.00022 1.42176 D46 1.00055 0.00020 0.00006 -0.00025 -0.00019 1.00036 D47 -3.09409 -0.00010 0.00024 -0.00032 -0.00007 -3.09416 D48 -1.18367 -0.00010 0.00025 -0.00024 0.00000 -1.18367 D49 0.89636 -0.00052 -0.00007 0.00006 -0.00001 0.89634 D50 2.67801 -0.00048 0.00047 0.00028 0.00075 2.67877 D51 -1.00773 -0.00003 0.00024 0.00030 0.00054 -1.00719 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.860655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3524 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.468 -DE/DX = 0.0006 ! ! R5 R(2,12) 1.3652 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.4613 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3659 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3525 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4514 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0896 -DE/DX = 0.0 ! ! R13 R(11,12) 2.4174 -DE/DX = 0.005 ! ! R14 R(11,15) 2.4 -DE/DX = 0.0043 ! ! R15 R(11,16) 2.4741 -DE/DX = 0.0014 ! ! R16 R(11,18) 1.4243 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4223 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0854 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0841 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0858 -DE/DX = -0.0002 ! ! R21 R(15,17) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5379 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9519 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5045 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.7831 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 121.3163 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1875 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 117.8021 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.1296 -DE/DX = 0.0003 ! ! A9 A(4,3,15) 121.3394 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 121.5335 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9577 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.5034 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6618 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.7114 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.6264 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6602 -DE/DX = 0.0001 ! ! A17 A(1,6,10) 121.7142 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6252 -DE/DX = 0.0 ! ! A19 A(12,11,15) 72.2488 -DE/DX = -0.0009 ! ! A20 A(12,11,16) 67.0355 -DE/DX = -0.0005 ! ! A21 A(12,11,18) 105.9964 -DE/DX = 0.0003 ! ! A22 A(12,11,19) 114.0782 -DE/DX = -0.0001 ! ! A23 A(15,11,18) 105.9817 -DE/DX = 0.0002 ! ! A24 A(15,11,19) 113.7499 -DE/DX = 0.0001 ! ! A25 A(16,11,18) 83.1822 -DE/DX = 0.0003 ! ! A26 A(16,11,19) 139.3927 -DE/DX = -0.0002 ! ! A27 A(18,11,19) 129.9377 -DE/DX = 0.0 ! ! A28 A(2,12,11) 90.0267 -DE/DX = 0.0003 ! ! A29 A(2,12,13) 124.8214 -DE/DX = -0.0002 ! ! A30 A(2,12,14) 121.5549 -DE/DX = 0.0002 ! ! A31 A(11,12,13) 80.3116 -DE/DX = -0.0001 ! ! A32 A(11,12,14) 114.579 -DE/DX = -0.0002 ! ! A33 A(13,12,14) 111.6307 -DE/DX = 0.0 ! ! A34 A(3,15,11) 90.3782 -DE/DX = 0.0005 ! ! A35 A(3,15,16) 124.6969 -DE/DX = 0.0002 ! ! A36 A(3,15,17) 121.5251 -DE/DX = -0.0002 ! ! A37 A(16,15,17) 111.6376 -DE/DX = 0.0002 ! ! A38 L(11,15,17,3,-1) 211.9033 -DE/DX = 0.0004 ! ! A39 L(11,15,17,3,-2) 118.7804 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.0936 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 171.4328 -DE/DX = 0.0003 ! ! D3 D(7,1,2,3) -179.7528 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -9.4136 -DE/DX = 0.0003 ! ! D5 D(2,1,6,5) -1.2123 -DE/DX = 0.0001 ! ! D6 D(2,1,6,10) 179.0263 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6727 -DE/DX = 0.0001 ! ! D8 D(7,1,6,10) -0.0888 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 0.1252 -DE/DX = -0.0001 ! ! D10 D(1,2,3,15) 170.4759 -DE/DX = -0.0001 ! ! D11 D(12,2,3,4) -170.3276 -DE/DX = -0.0004 ! ! D12 D(12,2,3,15) 0.023 -DE/DX = -0.0003 ! ! D13 D(1,2,12,11) -123.4936 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 158.3168 -DE/DX = -0.0002 ! ! D15 D(1,2,12,14) -4.2576 -DE/DX = 0.0 ! ! D16 D(3,2,12,11) 46.6161 -DE/DX = 0.0003 ! ! D17 D(3,2,12,13) -31.5735 -DE/DX = 0.0001 ! ! D18 D(3,2,12,14) 165.8521 -DE/DX = 0.0003 ! ! D19 D(2,3,4,5) -1.2655 -DE/DX = 0.0001 ! ! D20 D(2,3,4,8) 179.5749 -DE/DX = 0.0001 ! ! D21 D(15,3,4,5) -171.4931 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) 9.3473 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -47.0868 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) 32.1745 -DE/DX = -0.0012 ! ! D25 D(2,3,15,17) -165.8673 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) 122.9162 -DE/DX = 0.0001 ! ! D27 D(4,3,15,16) -157.8224 -DE/DX = -0.0011 ! ! D28 D(4,3,15,17) 4.1358 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.2139 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.032 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.6647 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0894 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0441 -DE/DX = -0.0001 ! ! D34 D(4,5,6,10) 179.8151 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7197 -DE/DX = -0.0001 ! ! D36 D(9,5,6,10) 0.0513 -DE/DX = 0.0 ! ! D37 D(15,11,12,2) -51.3434 -DE/DX = 0.0004 ! ! D38 D(15,11,12,13) 74.0511 -DE/DX = 0.0001 ! ! D39 D(15,11,12,14) -176.4901 -DE/DX = 0.0001 ! ! D40 D(16,11,12,2) -78.2145 -DE/DX = 0.0005 ! ! D41 D(16,11,12,13) 47.18 -DE/DX = 0.0002 ! ! D42 D(16,11,12,14) 156.6388 -DE/DX = 0.0001 ! ! D43 D(18,11,12,2) -153.4053 -DE/DX = 0.0004 ! ! D44 D(18,11,12,13) -28.0107 -DE/DX = 0.0001 ! ! D45 D(18,11,12,14) 81.448 -DE/DX = 0.0001 ! ! D46 D(19,11,12,2) 57.3271 -DE/DX = 0.0002 ! ! D47 D(19,11,12,13) -177.2783 -DE/DX = -0.0001 ! ! D48 D(19,11,12,14) -67.8196 -DE/DX = -0.0001 ! ! D49 D(12,11,15,3) 51.3575 -DE/DX = -0.0005 ! ! D50 D(18,11,15,3) 153.4389 -DE/DX = -0.0005 ! ! D51 D(19,11,15,3) -57.7388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852949 -1.434391 -0.007938 2 6 0 0.677120 -0.771379 0.552277 3 6 0 0.678710 0.695696 0.604494 4 6 0 1.854431 1.394708 0.090373 5 6 0 2.921701 0.720881 -0.395517 6 6 0 2.921109 -0.729682 -0.445496 7 1 0 1.835646 -2.523675 -0.043966 8 1 0 1.838015 2.483916 0.129278 9 1 0 3.806173 1.238814 -0.765249 10 1 0 3.805513 -1.221661 -0.849231 11 16 0 -1.723167 0.020855 -0.597345 12 6 0 -0.463714 -1.467015 0.832265 13 1 0 -1.229322 -1.146311 1.531645 14 1 0 -0.561742 -2.518389 0.586878 15 6 0 -0.461723 1.371238 0.934068 16 1 0 -1.222052 1.004248 1.616889 17 1 0 -0.557972 2.437745 0.764360 18 8 0 -3.057806 0.006654 -0.100059 19 8 0 -1.248469 0.078421 -1.936818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461506 0.000000 3 C 2.508222 1.468005 0.000000 4 C 2.830807 2.508257 1.461252 0.000000 5 C 2.436728 2.857149 2.455945 1.352479 0.000000 6 C 1.352419 2.456171 2.857014 2.436799 1.451423 7 H 1.090018 2.183628 3.481860 3.920731 3.439513 8 H 3.920736 3.481889 2.183472 1.090026 2.134965 9 H 3.396267 3.945596 3.457195 2.136747 1.089608 10 H 2.136711 3.457430 3.945436 3.396316 2.181845 11 S 3.905604 2.776805 2.769267 3.893538 4.701656 12 C 2.464535 1.365212 2.456488 3.756815 4.213713 13 H 3.457412 2.175835 2.809481 4.247773 4.942808 14 H 2.712856 2.141966 3.445195 4.625660 4.857195 15 C 3.757211 2.456326 1.365857 2.465145 3.693010 16 H 4.247664 2.809467 2.175556 3.456509 4.615275 17 H 4.626274 3.445128 2.142353 2.713276 4.049822 18 O 5.118653 3.870471 3.864288 5.108133 6.029255 19 O 3.953222 3.259700 3.248586 3.933205 4.492069 6 7 8 9 10 6 C 0.000000 7 H 2.134916 0.000000 8 H 3.439573 5.010587 0.000000 9 H 2.181870 4.308080 2.494815 0.000000 10 H 1.089595 2.494808 4.308112 2.461908 0.000000 11 S 4.706980 4.409763 4.390520 5.664381 5.672177 12 C 3.692338 2.677941 4.626230 5.301462 4.594989 13 H 4.616139 3.711296 4.955173 6.026670 5.569902 14 H 4.049138 2.479004 5.566981 5.918065 4.776696 15 C 4.214334 4.626533 2.678532 4.595666 5.302130 16 H 4.942238 4.955219 3.710312 5.568900 6.026012 17 H 4.858018 5.567628 2.479156 4.777331 5.919031 18 O 6.033982 5.509228 5.491674 7.005348 7.012500 19 O 4.501383 4.457080 4.425103 5.316812 5.330646 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.477651 1.085421 0.000000 14 H 3.032994 1.084071 1.794672 0.000000 15 C 2.400000 2.840079 2.698955 3.906372 0.000000 16 H 2.474068 2.701453 2.152259 3.729062 1.085830 17 H 3.008867 3.906488 3.726244 4.959312 1.084205 18 O 1.424344 3.125738 2.708346 3.616360 3.109848 19 O 1.422266 3.266807 3.678392 3.685655 3.245355 16 17 18 19 16 H 0.000000 17 H 1.795194 0.000000 18 O 2.704274 3.592574 0.000000 19 O 3.672422 3.652335 2.579250 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 1.803544 1.413706 -0.041569 2 6 0 0.653970 0.745622 -0.648318 3 6 0 0.647026 -0.722245 -0.667153 4 6 0 1.788443 -1.416856 -0.075596 5 6 0 2.833635 -0.738965 0.450938 6 6 0 2.841567 0.712337 0.467966 7 1 0 1.792746 2.503621 -0.031179 8 1 0 1.765724 -2.506541 -0.090652 9 1 0 3.693264 -1.253981 0.878773 10 1 0 3.707105 1.207728 0.906882 11 16 0 -1.809874 -0.004352 0.389783 12 6 0 -0.465040 1.442019 -1.004202 13 1 0 -1.194973 1.110279 -1.735834 14 1 0 -0.567828 2.499375 -0.788233 15 6 0 -0.479517 -1.397779 -1.041480 16 1 0 -1.199759 -1.041673 -1.771868 17 1 0 -0.592831 -2.459450 -0.853027 18 8 0 -3.116148 0.007061 -0.177909 19 8 0 -1.407254 -0.034156 1.753545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698300 0.7024617 0.6581542 ********************************************************************** 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 -- -1.17781 -1.10875 -1.09324 -1.03210 -0.99900 Alpha occ. eigenvalues -- -0.91194 -0.85741 -0.78170 -0.73629 -0.73055 Alpha occ. eigenvalues -- -0.64134 -0.62071 -0.60271 -0.55258 -0.55214 Alpha occ. eigenvalues -- -0.54184 -0.53779 -0.53227 -0.52045 -0.51040 Alpha occ. eigenvalues -- -0.48258 -0.46635 -0.44257 -0.43336 -0.43028 Alpha occ. eigenvalues -- -0.41476 -0.40188 -0.33074 -0.32947 Alpha virt. eigenvalues -- -0.05230 -0.01490 0.01784 0.02741 0.04267 Alpha virt. eigenvalues -- 0.08161 0.10398 0.12900 0.13304 0.14597 Alpha virt. eigenvalues -- 0.15832 0.17116 0.17752 0.18403 0.19717 Alpha virt. eigenvalues -- 0.19772 0.20274 0.20416 0.20845 0.21371 Alpha virt. eigenvalues -- 0.21487 0.21490 0.22101 0.29361 0.29841 Alpha virt. eigenvalues -- 0.30484 0.30856 0.34213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123823 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124453 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.844177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849584 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.719136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.403322 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823782 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834473 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.405557 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823308 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834209 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.658172 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 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.629057 Mulliken charges: 1 1 C -0.173540 2 C 0.056587 3 C 0.057671 4 C -0.173975 5 C -0.123823 6 C -0.124453 7 H 0.155823 8 H 0.155923 9 H 0.150387 10 H 0.150416 11 S 1.280864 12 C -0.403322 13 H 0.176218 14 H 0.165527 15 C -0.405557 16 H 0.176692 17 H 0.165791 18 O -0.658172 19 O -0.629057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 C 0.056587 3 C 0.057671 4 C -0.018052 5 C 0.026564 6 C 0.025963 11 S 1.280864 12 C -0.061578 15 C -0.063074 18 O -0.658172 19 O -0.629057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2780 Y= 0.0462 Z= -1.9040 Tot= 3.7912 N-N= 3.374834146827D+02 E-N=-6.030778326787D+02 KE=-3.433594611403D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,1.8529489378,-1.4343905591 ,-0.0079378425|C,0.6771199842,-0.7713792378,0.552277473|C,0.678710275, 0.6956956686,0.6044943418|C,1.8544307931,1.3947081572,0.0903734366|C,2 .9217013293,0.7208809873,-0.3955169598|C,2.9211087317,-0.7296815419,-0 .4454955517|H,1.8356464478,-2.5236752879,-0.04396555|H,1.8380153487,2. 4839156175,0.1292780125|H,3.8061728582,1.2388140104,-0.7652489208|H,3. 805512641,-1.2216612504,-0.849230735|S,-1.7231669134,0.0208545801,-0.5 973449395|C,-0.4637141558,-1.4670150939,0.8322649163|H,-1.2293223439,- 1.1463105852,1.5316448396|H,-0.5617415214,-2.518388848,0.5868782376|C, -0.4617230363,1.3712381047,0.9340677366|H,-1.2220518752,1.0042476956,1 .6168890328|H,-0.5579716473,2.4377448047,0.7643597791|O,-3.057805701,0 .0066543288,-0.1000590736|O,-1.2484686225,0.0784209892,-1.9368175429|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0035149|RMSD=5.909e-009|RMSF=1 .625e-003|Dipole=1.2479083,-0.0450669,0.815747|PG=C01 [X(C8H8O2S1)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:30:39 2018. 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8529489378,-1.4343905591,-0.0079378425 C,0,0.6771199842,-0.7713792378,0.552277473 C,0,0.678710275,0.6956956686,0.6044943418 C,0,1.8544307931,1.3947081572,0.0903734366 C,0,2.9217013293,0.7208809873,-0.3955169598 C,0,2.9211087317,-0.7296815419,-0.4454955517 H,0,1.8356464478,-2.5236752879,-0.04396555 H,0,1.8380153487,2.4839156175,0.1292780125 H,0,3.8061728582,1.2388140104,-0.7652489208 H,0,3.805512641,-1.2216612504,-0.849230735 S,0,-1.7231669134,0.0208545801,-0.5973449395 C,0,-0.4637141558,-1.4670150939,0.8322649163 H,0,-1.2293223439,-1.1463105852,1.5316448396 H,0,-0.5617415214,-2.518388848,0.5868782376 C,0,-0.4617230363,1.3712381047,0.9340677366 H,0,-1.2220518752,1.0042476956,1.6168890328 H,0,-0.5579716473,2.4377448047,0.7643597791 O,0,-3.057805701,0.0066543288,-0.1000590736 O,0,-1.2484686225,0.0784209892,-1.9368175429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3524 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.468 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3652 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4613 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3659 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3525 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4514 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 2.4174 frozen, calculate D2E/DX2 analyt! ! R14 R(11,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(11,16) 2.4741 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.4243 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.4223 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0858 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5379 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9519 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5045 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7831 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.3163 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.1875 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8021 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.1296 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 121.3394 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5335 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9577 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5034 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6618 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.7114 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6264 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6602 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.7142 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6252 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 72.2488 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 67.0355 calculate D2E/DX2 analytically ! ! A21 A(12,11,18) 105.9964 calculate D2E/DX2 analytically ! ! A22 A(12,11,19) 114.0782 calculate D2E/DX2 analytically ! ! A23 A(15,11,18) 105.9817 calculate D2E/DX2 analytically ! ! A24 A(15,11,19) 113.7499 calculate D2E/DX2 analytically ! ! A25 A(16,11,18) 83.1822 calculate D2E/DX2 analytically ! ! A26 A(16,11,19) 139.3927 calculate D2E/DX2 analytically ! ! A27 A(18,11,19) 129.9377 calculate D2E/DX2 analytically ! ! A28 A(2,12,11) 90.0267 calculate D2E/DX2 analytically ! ! A29 A(2,12,13) 124.8214 calculate D2E/DX2 analytically ! ! A30 A(2,12,14) 121.5549 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 80.3116 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 114.579 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 111.6307 calculate D2E/DX2 analytically ! ! A34 A(3,15,11) 90.3782 calculate D2E/DX2 analytically ! ! A35 A(3,15,16) 124.6969 calculate D2E/DX2 analytically ! ! A36 A(3,15,17) 121.5251 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 111.6376 calculate D2E/DX2 analytically ! ! A38 L(11,15,17,3,-1) 211.9033 calculate D2E/DX2 analytically ! ! A39 L(11,15,17,3,-2) 118.7804 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0936 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 171.4328 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7528 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -9.4136 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2123 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.0263 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6727 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0888 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1252 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 170.4759 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -170.3276 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 0.023 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) -123.4936 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 158.3168 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -4.2576 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,11) 46.6161 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,13) -31.5735 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,14) 165.8521 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.2655 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.5749 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) -171.4931 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) 9.3473 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) -47.0868 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) 32.1745 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) -165.8673 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) 122.9162 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) -157.8224 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) 4.1358 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.2139 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.032 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.6647 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0894 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0441 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8151 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7197 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0513 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,2) -51.3434 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) 74.0511 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) -176.4901 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,2) -78.2145 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) 47.18 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,14) 156.6388 calculate D2E/DX2 analytically ! ! D43 D(18,11,12,2) -153.4053 calculate D2E/DX2 analytically ! ! D44 D(18,11,12,13) -28.0107 calculate D2E/DX2 analytically ! ! D45 D(18,11,12,14) 81.448 calculate D2E/DX2 analytically ! ! D46 D(19,11,12,2) 57.3271 calculate D2E/DX2 analytically ! ! D47 D(19,11,12,13) -177.2783 calculate D2E/DX2 analytically ! ! D48 D(19,11,12,14) -67.8196 calculate D2E/DX2 analytically ! ! D49 D(12,11,15,3) 51.3575 calculate D2E/DX2 analytically ! ! D50 D(18,11,15,3) 153.4389 calculate D2E/DX2 analytically ! ! D51 D(19,11,15,3) -57.7388 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 1.852949 -1.434391 -0.007938 2 6 0 0.677120 -0.771379 0.552277 3 6 0 0.678710 0.695696 0.604494 4 6 0 1.854431 1.394708 0.090373 5 6 0 2.921701 0.720881 -0.395517 6 6 0 2.921109 -0.729682 -0.445496 7 1 0 1.835646 -2.523675 -0.043966 8 1 0 1.838015 2.483916 0.129278 9 1 0 3.806173 1.238814 -0.765249 10 1 0 3.805513 -1.221661 -0.849231 11 16 0 -1.723167 0.020855 -0.597345 12 6 0 -0.463714 -1.467015 0.832265 13 1 0 -1.229322 -1.146311 1.531645 14 1 0 -0.561742 -2.518389 0.586878 15 6 0 -0.461723 1.371238 0.934068 16 1 0 -1.222052 1.004248 1.616889 17 1 0 -0.557972 2.437745 0.764360 18 8 0 -3.057806 0.006654 -0.100059 19 8 0 -1.248469 0.078421 -1.936818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461506 0.000000 3 C 2.508222 1.468005 0.000000 4 C 2.830807 2.508257 1.461252 0.000000 5 C 2.436728 2.857149 2.455945 1.352479 0.000000 6 C 1.352419 2.456171 2.857014 2.436799 1.451423 7 H 1.090018 2.183628 3.481860 3.920731 3.439513 8 H 3.920736 3.481889 2.183472 1.090026 2.134965 9 H 3.396267 3.945596 3.457195 2.136747 1.089608 10 H 2.136711 3.457430 3.945436 3.396316 2.181845 11 S 3.905604 2.776805 2.769267 3.893538 4.701656 12 C 2.464535 1.365212 2.456488 3.756815 4.213713 13 H 3.457412 2.175835 2.809481 4.247773 4.942808 14 H 2.712856 2.141966 3.445195 4.625660 4.857195 15 C 3.757211 2.456326 1.365857 2.465145 3.693010 16 H 4.247664 2.809467 2.175556 3.456509 4.615275 17 H 4.626274 3.445128 2.142353 2.713276 4.049822 18 O 5.118653 3.870471 3.864288 5.108133 6.029255 19 O 3.953222 3.259700 3.248586 3.933205 4.492069 6 7 8 9 10 6 C 0.000000 7 H 2.134916 0.000000 8 H 3.439573 5.010587 0.000000 9 H 2.181870 4.308080 2.494815 0.000000 10 H 1.089595 2.494808 4.308112 2.461908 0.000000 11 S 4.706980 4.409763 4.390520 5.664381 5.672177 12 C 3.692338 2.677941 4.626230 5.301462 4.594989 13 H 4.616139 3.711296 4.955173 6.026670 5.569902 14 H 4.049138 2.479004 5.566981 5.918065 4.776696 15 C 4.214334 4.626533 2.678532 4.595666 5.302130 16 H 4.942238 4.955219 3.710312 5.568900 6.026012 17 H 4.858018 5.567628 2.479156 4.777331 5.919031 18 O 6.033982 5.509228 5.491674 7.005348 7.012500 19 O 4.501383 4.457080 4.425103 5.316812 5.330646 11 12 13 14 15 11 S 0.000000 12 C 2.417387 0.000000 13 H 2.477651 1.085421 0.000000 14 H 3.032994 1.084071 1.794672 0.000000 15 C 2.400000 2.840079 2.698955 3.906372 0.000000 16 H 2.474068 2.701453 2.152259 3.729062 1.085830 17 H 3.008867 3.906488 3.726244 4.959312 1.084205 18 O 1.424344 3.125738 2.708346 3.616360 3.109848 19 O 1.422266 3.266807 3.678392 3.685655 3.245355 16 17 18 19 16 H 0.000000 17 H 1.795194 0.000000 18 O 2.704274 3.592574 0.000000 19 O 3.672422 3.652335 2.579250 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 1.803544 1.413706 -0.041569 2 6 0 0.653970 0.745622 -0.648318 3 6 0 0.647026 -0.722245 -0.667153 4 6 0 1.788443 -1.416856 -0.075596 5 6 0 2.833635 -0.738965 0.450938 6 6 0 2.841567 0.712337 0.467966 7 1 0 1.792746 2.503621 -0.031179 8 1 0 1.765724 -2.506541 -0.090652 9 1 0 3.693264 -1.253981 0.878773 10 1 0 3.707105 1.207728 0.906882 11 16 0 -1.809874 -0.004352 0.389783 12 6 0 -0.465040 1.442019 -1.004202 13 1 0 -1.194973 1.110279 -1.735834 14 1 0 -0.567828 2.499375 -0.788233 15 6 0 -0.479517 -1.397779 -1.041480 16 1 0 -1.199759 -1.041673 -1.771868 17 1 0 -0.592831 -2.459450 -0.853027 18 8 0 -3.116148 0.007061 -0.177909 19 8 0 -1.407254 -0.034156 1.753545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698300 0.7024617 0.6581542 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 337.4834146827 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_TS_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.351488805353E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0001 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=3.20D-01 Max=4.12D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.65D-02 Max=8.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.47D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.29D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.14D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.50D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.78D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.46D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=4.83D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.22D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.19D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.77D-08 Max=5.86D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.59 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 -- -1.17781 -1.10875 -1.09324 -1.03210 -0.99900 Alpha occ. eigenvalues -- -0.91194 -0.85741 -0.78170 -0.73629 -0.73055 Alpha occ. eigenvalues -- -0.64134 -0.62071 -0.60271 -0.55258 -0.55214 Alpha occ. eigenvalues -- -0.54184 -0.53779 -0.53227 -0.52045 -0.51040 Alpha occ. eigenvalues -- -0.48258 -0.46635 -0.44257 -0.43336 -0.43028 Alpha occ. eigenvalues -- -0.41476 -0.40188 -0.33074 -0.32947 Alpha virt. eigenvalues -- -0.05230 -0.01490 0.01784 0.02741 0.04267 Alpha virt. eigenvalues -- 0.08161 0.10398 0.12900 0.13304 0.14597 Alpha virt. eigenvalues -- 0.15832 0.17116 0.17752 0.18403 0.19717 Alpha virt. eigenvalues -- 0.19772 0.20274 0.20416 0.20845 0.21371 Alpha virt. eigenvalues -- 0.21487 0.21490 0.22101 0.29361 0.29841 Alpha virt. eigenvalues -- 0.30484 0.30856 0.34213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123823 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124453 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.844177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849584 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.719136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.403322 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823782 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834473 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.405557 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823308 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834209 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.658172 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 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.629057 Mulliken charges: 1 1 C -0.173540 2 C 0.056587 3 C 0.057671 4 C -0.173976 5 C -0.123823 6 C -0.124453 7 H 0.155823 8 H 0.155923 9 H 0.150387 10 H 0.150416 11 S 1.280864 12 C -0.403322 13 H 0.176218 14 H 0.165527 15 C -0.405557 16 H 0.176692 17 H 0.165791 18 O -0.658172 19 O -0.629057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 C 0.056587 3 C 0.057671 4 C -0.018052 5 C 0.026564 6 C 0.025963 11 S 1.280864 12 C -0.061578 15 C -0.063074 18 O -0.658172 19 O -0.629057 APT charges: 1 1 C -0.182247 2 C -0.040057 3 C -0.040400 4 C -0.183304 5 C -0.150417 6 C -0.151169 7 H 0.179286 8 H 0.179076 9 H 0.189356 10 H 0.189308 11 S 1.622774 12 C -0.334534 13 H 0.136883 14 H 0.224152 15 C -0.340070 16 H 0.137962 17 H 0.224691 18 O -0.901240 19 O -0.760063 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002960 2 C -0.040057 3 C -0.040400 4 C -0.004229 5 C 0.038939 6 C 0.038139 11 S 1.622774 12 C 0.026501 15 C 0.022583 18 O -0.901240 19 O -0.760063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2780 Y= 0.0462 Z= -1.9040 Tot= 3.7912 N-N= 3.374834146827D+02 E-N=-6.030778326775D+02 KE=-3.433594611063D+01 Exact polarizability: 152.825 -0.036 106.386 24.902 -0.059 60.554 Approx polarizability: 124.545 -0.602 79.699 31.845 -0.139 56.458 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 --- -346.3331 -34.6950 -19.6540 -15.2774 -0.0196 -0.0116 Low frequencies --- 0.0372 68.8163 70.3156 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.7635973 95.7890446 30.4611771 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 -- -346.3330 68.7833 70.2216 Red. masses -- 5.5773 6.5081 7.2231 Frc consts -- 0.3942 0.0181 0.0210 IR Inten -- 5.8105 2.5639 2.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.14 -0.04 0.20 -0.03 0.03 -0.09 2 6 -0.02 0.04 -0.03 -0.04 -0.04 0.01 -0.01 0.02 -0.12 3 6 -0.03 -0.04 -0.03 0.02 -0.04 -0.10 -0.04 0.02 -0.06 4 6 0.02 -0.01 0.02 0.05 -0.04 -0.18 -0.14 0.02 0.12 5 6 -0.01 -0.01 0.01 -0.03 -0.04 -0.02 -0.20 0.02 0.24 6 6 0.00 0.01 0.01 -0.14 -0.04 0.20 -0.13 0.02 0.11 7 1 0.02 0.01 0.02 -0.22 -0.05 0.35 0.03 0.03 -0.20 8 1 0.01 -0.01 0.02 0.14 -0.04 -0.35 -0.18 0.02 0.19 9 1 0.00 0.01 0.02 0.00 -0.04 -0.06 -0.29 0.02 0.42 10 1 0.00 -0.01 0.02 -0.22 -0.04 0.36 -0.16 0.02 0.18 11 16 -0.15 0.00 0.17 0.04 0.02 -0.02 0.09 -0.01 -0.03 12 6 0.21 0.15 -0.24 -0.05 -0.06 -0.02 0.00 0.02 -0.15 13 1 -0.09 -0.02 0.14 0.03 -0.05 -0.11 -0.02 0.00 -0.11 14 1 0.30 0.19 -0.44 -0.11 -0.08 0.03 0.01 0.03 -0.19 15 6 0.21 -0.14 -0.25 0.03 -0.05 -0.11 -0.05 0.05 -0.10 16 1 -0.09 0.02 0.13 -0.04 -0.02 -0.03 0.01 0.06 -0.16 17 1 0.29 -0.18 -0.44 0.07 -0.07 -0.17 -0.09 0.06 -0.08 18 8 -0.03 0.00 -0.03 -0.01 -0.14 0.10 -0.02 0.07 0.21 19 8 0.01 0.00 0.09 0.17 0.39 -0.05 0.34 -0.22 -0.11 4 5 6 A A A Frequencies -- 87.6976 135.8750 150.6839 Red. masses -- 6.3786 11.1384 4.8242 Frc consts -- 0.0289 0.1212 0.0645 IR Inten -- 4.5591 3.9111 31.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.09 0.08 0.00 0.11 -0.04 0.00 0.11 2 6 0.05 0.09 0.00 0.05 0.00 0.16 0.03 0.01 -0.04 3 6 -0.05 0.09 0.01 0.05 -0.01 0.16 -0.03 0.01 0.04 4 6 -0.15 0.01 0.09 0.09 0.00 0.11 0.04 0.00 -0.11 5 6 -0.08 -0.07 0.06 0.19 0.00 -0.09 0.04 -0.01 -0.10 6 6 0.09 -0.07 -0.07 0.18 0.00 -0.09 -0.04 -0.01 0.10 7 1 0.28 0.01 -0.18 0.04 0.00 0.19 -0.09 0.00 0.24 8 1 -0.27 0.01 0.18 0.05 0.00 0.19 0.09 0.00 -0.24 9 1 -0.15 -0.14 0.13 0.25 0.00 -0.21 0.11 -0.02 -0.24 10 1 0.16 -0.14 -0.14 0.24 0.01 -0.21 -0.11 -0.03 0.24 11 16 0.00 0.00 0.00 -0.23 0.00 -0.17 0.00 0.15 0.00 12 6 0.08 0.17 0.06 0.09 0.00 0.05 0.11 0.04 -0.24 13 1 0.00 0.22 0.12 0.16 0.00 -0.01 0.12 -0.05 -0.21 14 1 0.16 0.17 0.09 0.09 0.00 0.02 0.14 0.07 -0.38 15 6 -0.08 0.17 -0.05 0.10 -0.01 0.05 -0.11 0.03 0.24 16 1 0.00 0.22 -0.11 0.16 -0.01 -0.01 -0.12 -0.06 0.20 17 1 -0.16 0.17 -0.08 0.10 -0.01 0.03 -0.13 0.06 0.38 18 8 -0.01 -0.45 0.00 -0.42 0.01 0.28 0.00 -0.17 0.00 19 8 0.00 0.13 0.00 0.18 0.00 -0.28 0.00 -0.18 0.00 7 8 9 A A A Frequencies -- 217.5765 229.1538 279.3872 Red. masses -- 5.2227 8.6174 4.1379 Frc consts -- 0.1457 0.2666 0.1903 IR Inten -- 5.0993 50.5973 32.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.17 -0.03 -0.04 -0.07 -0.05 0.01 0.11 2 6 -0.13 0.00 0.16 -0.03 -0.09 0.03 0.03 -0.01 0.02 3 6 -0.13 -0.01 0.16 0.05 -0.09 -0.06 0.03 0.01 0.01 4 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.05 -0.01 0.11 5 6 0.02 0.00 -0.15 0.00 0.02 0.08 0.04 0.00 -0.06 6 6 0.02 0.00 -0.15 0.00 0.02 -0.06 0.04 0.00 -0.06 7 1 -0.23 0.00 0.36 -0.04 -0.03 -0.16 -0.13 0.01 0.28 8 1 -0.23 -0.01 0.38 0.08 -0.04 0.10 -0.14 -0.01 0.28 9 1 0.11 0.01 -0.31 -0.04 0.06 0.21 0.07 0.00 -0.11 10 1 0.11 0.00 -0.33 0.03 0.07 -0.16 0.07 0.00 -0.12 11 16 0.04 0.02 0.00 0.00 0.37 0.01 0.10 0.00 -0.04 12 6 -0.04 0.04 -0.02 -0.15 -0.15 0.23 0.01 -0.12 -0.17 13 1 -0.02 0.02 -0.03 -0.02 -0.05 0.03 0.15 -0.25 -0.26 14 1 -0.01 0.06 -0.10 -0.21 -0.18 0.39 -0.12 -0.11 -0.29 15 6 -0.03 -0.05 -0.04 0.16 -0.14 -0.22 0.01 0.12 -0.17 16 1 -0.02 -0.02 -0.03 0.02 -0.05 -0.02 0.16 0.26 -0.26 17 1 0.01 -0.07 -0.13 0.21 -0.16 -0.36 -0.11 0.12 -0.30 18 8 0.14 -0.01 -0.18 -0.01 -0.16 0.01 -0.02 0.00 0.19 19 8 0.21 -0.01 -0.06 -0.01 -0.17 0.00 -0.22 0.00 0.08 10 11 12 A A A Frequencies -- 355.4009 407.5004 437.8074 Red. masses -- 3.5174 2.4975 2.6708 Frc consts -- 0.2618 0.2443 0.3016 IR Inten -- 38.4897 0.5812 1.2458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 0.02 0.02 0.09 -0.08 -0.01 0.09 2 6 -0.06 0.01 -0.02 -0.03 0.13 0.06 -0.01 -0.11 0.08 3 6 -0.06 0.00 -0.03 0.03 0.13 -0.06 0.00 -0.11 -0.06 4 6 -0.05 0.02 0.02 -0.02 0.02 -0.09 0.08 -0.01 -0.09 5 6 -0.03 0.00 -0.02 -0.07 -0.08 0.10 -0.07 0.07 0.13 6 6 -0.03 0.00 -0.02 0.07 -0.08 -0.10 0.07 0.08 -0.13 7 1 -0.07 -0.02 0.07 0.11 0.02 0.15 -0.20 -0.01 0.10 8 1 -0.07 0.02 0.07 -0.11 0.02 -0.15 0.21 -0.01 -0.14 9 1 -0.03 0.00 -0.03 -0.22 -0.13 0.33 -0.21 0.10 0.46 10 1 -0.03 0.01 -0.03 0.21 -0.13 -0.33 0.21 0.11 -0.46 11 16 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.07 0.23 0.04 -0.10 -0.04 -0.08 0.12 0.03 -0.01 13 1 -0.06 0.46 0.09 0.07 -0.24 -0.16 0.10 0.16 -0.03 14 1 0.29 0.23 0.18 -0.33 -0.05 -0.16 0.25 0.04 0.04 15 6 0.07 -0.23 0.04 0.10 -0.04 0.08 -0.12 0.03 0.01 16 1 -0.07 -0.46 0.07 -0.07 -0.25 0.15 -0.09 0.16 0.04 17 1 0.29 -0.24 0.18 0.33 -0.06 0.16 -0.24 0.04 -0.06 18 8 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 442.3414 481.8204 556.6669 Red. masses -- 2.8605 4.7497 6.8028 Frc consts -- 0.3298 0.6497 1.2420 IR Inten -- 42.5995 0.2448 1.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 0.17 0.11 0.05 -0.05 0.35 -0.01 2 6 -0.10 0.01 0.22 0.17 -0.02 0.09 0.16 0.02 0.06 3 6 -0.10 0.00 0.22 -0.18 -0.02 -0.08 0.16 -0.02 0.06 4 6 0.05 -0.02 -0.10 -0.16 0.11 -0.06 -0.05 -0.35 -0.02 5 6 -0.03 -0.01 0.03 -0.14 0.12 -0.10 -0.25 -0.02 -0.13 6 6 -0.04 0.00 0.04 0.14 0.12 0.10 -0.25 0.03 -0.13 7 1 0.25 0.03 -0.49 0.09 0.10 -0.02 -0.06 0.33 0.03 8 1 0.24 -0.02 -0.48 -0.08 0.10 0.01 -0.06 -0.33 0.02 9 1 0.03 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.01 -0.01 -0.03 0.17 -0.03 0.18 -0.14 -0.20 -0.06 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.04 0.11 -0.17 0.05 0.14 -0.05 0.08 13 1 0.00 -0.11 0.00 0.27 -0.36 -0.04 0.15 -0.05 0.08 14 1 0.04 0.07 -0.32 -0.10 -0.19 0.00 0.13 -0.05 0.09 15 6 0.00 -0.01 -0.04 -0.12 -0.17 -0.06 0.14 0.04 0.08 16 1 0.01 0.11 0.00 -0.27 -0.35 0.02 0.15 0.05 0.08 17 1 0.06 -0.06 -0.32 0.10 -0.19 -0.01 0.13 0.04 0.09 18 8 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 707.3419 716.5664 731.5927 Red. masses -- 2.8486 1.1278 1.1063 Frc consts -- 0.8397 0.3412 0.3489 IR Inten -- 0.0401 3.3930 0.1411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.01 2 6 -0.12 -0.03 0.24 0.01 0.00 -0.01 -0.02 -0.01 0.04 3 6 0.12 -0.02 -0.24 -0.01 0.00 0.03 0.02 0.00 -0.04 4 6 0.00 -0.02 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.01 5 6 0.04 0.01 -0.06 -0.01 0.00 0.02 -0.02 0.01 0.00 6 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.01 0.01 0.01 7 1 0.22 -0.01 -0.54 0.09 0.00 -0.20 0.01 0.00 -0.02 8 1 -0.20 -0.02 0.49 0.11 0.01 -0.24 0.02 0.00 -0.05 9 1 0.06 0.03 -0.08 0.09 0.00 -0.19 0.00 -0.01 -0.04 10 1 -0.05 0.03 0.05 0.09 0.00 -0.20 0.03 -0.01 -0.03 11 16 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 12 6 0.02 0.04 -0.05 0.03 0.02 -0.05 -0.01 -0.01 0.03 13 1 0.24 0.01 -0.25 0.30 0.15 -0.37 -0.23 -0.13 0.29 14 1 -0.08 0.01 0.00 -0.22 -0.11 0.45 0.19 0.10 -0.41 15 6 -0.02 0.03 0.04 0.02 -0.02 -0.04 0.02 -0.01 -0.04 16 1 -0.18 -0.02 0.17 0.23 -0.10 -0.28 0.30 -0.16 -0.39 17 1 0.04 0.03 0.08 -0.16 0.06 0.31 -0.25 0.12 0.52 18 8 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 0.00 0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.5483 819.5637 853.5724 Red. masses -- 1.2661 5.6364 2.9528 Frc consts -- 0.4937 2.2306 1.2675 IR Inten -- 70.1724 2.6710 6.8872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.06 0.22 -0.03 0.10 0.15 0.06 2 6 -0.02 0.01 0.05 0.11 0.01 0.06 -0.03 0.14 -0.05 3 6 -0.02 -0.01 0.05 -0.11 0.01 -0.06 -0.03 -0.14 -0.06 4 6 0.03 -0.01 -0.06 0.07 0.22 0.03 0.09 -0.15 0.06 5 6 0.02 0.00 -0.05 0.27 -0.17 0.13 0.05 -0.03 0.03 6 6 0.03 0.00 -0.04 -0.27 -0.16 -0.14 0.05 0.02 0.04 7 1 -0.12 0.00 0.26 0.06 0.20 0.09 0.22 0.14 0.08 8 1 -0.12 -0.01 0.26 -0.06 0.20 -0.06 0.22 -0.15 0.08 9 1 -0.25 0.00 0.49 0.28 -0.05 0.16 0.17 0.10 -0.04 10 1 -0.24 -0.01 0.49 -0.30 -0.05 -0.13 0.17 -0.10 -0.05 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 0.00 0.03 -0.02 0.13 -0.05 0.08 -0.11 0.11 -0.03 13 1 0.17 0.01 -0.19 0.22 -0.25 0.07 -0.13 -0.14 0.08 14 1 -0.15 -0.01 0.11 0.06 -0.03 -0.10 -0.50 0.06 -0.03 15 6 0.00 -0.03 -0.02 -0.13 -0.05 -0.08 -0.11 -0.11 -0.03 16 1 0.18 -0.01 -0.19 -0.21 -0.25 -0.09 -0.13 0.14 0.08 17 1 -0.15 0.02 0.12 -0.07 -0.04 0.10 -0.50 -0.06 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.8999 944.6114 953.8110 Red. masses -- 1.4858 1.5215 1.6120 Frc consts -- 0.7011 0.7999 0.8641 IR Inten -- 1.0010 5.7619 6.7379 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.10 -0.02 -0.06 -0.05 0.04 0.09 0.01 2 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 4 6 -0.03 -0.03 0.10 -0.02 0.07 -0.05 -0.04 0.09 0.00 5 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.01 -0.02 0.03 6 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 7 1 -0.28 -0.03 0.48 -0.13 -0.06 0.15 0.06 0.08 0.11 8 1 0.28 -0.02 -0.48 -0.13 0.06 0.14 -0.05 0.08 -0.12 9 1 0.17 0.04 -0.31 0.03 -0.04 -0.22 0.02 -0.14 -0.18 10 1 -0.17 0.03 0.31 0.03 0.05 -0.21 -0.02 -0.14 0.19 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 13 1 0.13 -0.08 -0.08 0.28 -0.40 0.00 -0.28 0.40 0.00 14 1 -0.10 0.02 -0.06 -0.30 0.06 -0.22 0.32 -0.07 0.23 15 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 0.04 -0.08 0.07 16 1 -0.14 -0.09 0.07 0.29 0.40 0.01 0.28 0.39 0.01 17 1 0.10 0.02 0.06 -0.31 -0.05 -0.22 -0.32 -0.06 -0.23 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.6332 978.0767 985.8261 Red. masses -- 1.5998 4.4876 1.6939 Frc consts -- 0.8680 2.5294 0.9699 IR Inten -- 7.3349 192.2912 0.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.09 0.03 0.00 -0.06 0.05 0.01 -0.08 2 6 -0.01 -0.01 0.02 -0.03 -0.02 0.04 -0.01 0.00 0.02 3 6 -0.01 0.01 0.02 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.06 -0.03 -0.09 0.03 0.00 -0.06 -0.05 0.01 0.08 5 6 -0.02 -0.01 0.07 -0.01 -0.01 0.03 0.06 0.00 -0.13 6 6 -0.02 0.01 0.07 -0.01 0.01 0.03 -0.06 0.00 0.13 7 1 -0.21 0.02 0.46 -0.16 0.00 0.25 -0.15 0.00 0.33 8 1 -0.21 -0.03 0.46 -0.16 0.00 0.25 0.16 0.01 -0.33 9 1 0.20 0.02 -0.33 0.07 0.00 -0.13 -0.27 -0.03 0.50 10 1 0.20 -0.02 -0.33 0.07 0.01 -0.14 0.27 -0.02 -0.50 11 16 0.01 0.00 -0.01 -0.07 0.00 0.06 0.00 0.00 0.00 12 6 -0.03 -0.02 -0.02 0.02 -0.05 -0.06 -0.01 -0.01 -0.01 13 1 -0.01 0.20 -0.12 -0.24 0.05 0.19 -0.01 0.06 -0.03 14 1 0.15 0.01 0.02 -0.04 -0.14 0.39 0.05 0.00 0.02 15 6 -0.03 0.02 -0.02 0.02 0.05 -0.06 0.01 -0.01 0.01 16 1 0.00 -0.19 -0.13 -0.25 -0.05 0.19 0.02 0.06 0.03 17 1 0.15 -0.01 0.01 -0.04 0.13 0.40 -0.05 0.00 -0.02 18 8 -0.05 0.00 -0.03 0.27 0.00 0.14 0.00 0.00 0.00 19 8 0.02 0.00 0.07 -0.11 0.01 -0.29 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1038.3691 1053.3535 1100.9894 Red. masses -- 1.4415 1.2115 1.8264 Frc consts -- 0.9157 0.7920 1.3044 IR Inten -- 38.4858 1.4435 2.7814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.03 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 4 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.15 -0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 7 1 -0.07 -0.03 0.03 -0.03 -0.01 0.01 0.53 -0.06 0.27 8 1 -0.07 0.02 0.03 0.03 -0.01 -0.01 0.53 0.05 0.28 9 1 -0.02 -0.04 -0.03 0.01 0.03 0.02 0.02 0.32 0.01 10 1 -0.02 0.04 -0.03 -0.01 0.03 -0.02 0.02 -0.32 0.00 11 16 0.04 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.07 -0.01 -0.05 0.06 0.02 -0.06 -0.01 -0.01 -0.01 13 1 -0.30 -0.19 0.39 -0.30 -0.20 0.39 -0.04 0.03 0.01 14 1 -0.27 -0.13 0.36 -0.28 -0.10 0.31 0.05 -0.01 0.03 15 6 0.07 0.01 -0.05 -0.06 0.02 0.07 -0.01 0.01 -0.01 16 1 -0.29 0.17 0.38 0.32 -0.20 -0.41 -0.04 -0.03 0.01 17 1 -0.25 0.12 0.34 0.29 -0.10 -0.32 0.05 0.01 0.03 18 8 -0.08 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1164.2122 1193.4520 1227.8746 Red. masses -- 1.3677 1.0581 17.4526 Frc consts -- 1.0922 0.8880 15.5031 IR Inten -- 11.8103 2.2160 218.9274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 2 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.04 0.08 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 -0.06 0.15 -0.26 -0.02 -0.13 0.02 0.01 0.03 8 1 -0.29 -0.05 -0.15 -0.26 0.02 -0.13 0.01 -0.01 0.02 9 1 0.24 0.51 0.12 0.26 0.56 0.14 -0.01 -0.02 0.00 10 1 -0.23 0.51 -0.11 0.26 -0.57 0.12 -0.01 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.01 0.38 12 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 13 1 -0.03 0.06 0.00 0.01 -0.04 0.01 0.14 0.10 -0.21 14 1 0.18 -0.03 0.07 -0.03 0.00 0.00 0.08 0.02 -0.02 15 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 16 1 0.03 0.06 0.00 0.01 0.04 0.01 0.15 -0.10 -0.21 17 1 -0.18 -0.03 -0.07 -0.03 0.00 0.00 0.08 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.01 -0.53 34 35 36 A A A Frequencies -- 1267.8980 1306.5858 1317.5312 Red. masses -- 1.3334 1.1572 1.1626 Frc consts -- 1.2630 1.1640 1.1890 IR Inten -- 0.0374 12.8877 45.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 2 6 0.06 0.09 0.03 0.01 -0.05 0.00 0.05 0.01 0.02 3 6 -0.05 0.09 -0.03 -0.01 -0.05 0.00 0.05 -0.02 0.02 4 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 5 6 0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.04 -0.01 6 6 0.00 -0.03 0.00 0.01 -0.03 0.00 -0.01 -0.05 -0.01 7 1 -0.60 -0.03 -0.30 -0.02 0.02 -0.01 -0.17 -0.02 -0.09 8 1 0.60 -0.04 0.30 0.03 0.02 0.02 -0.17 0.02 -0.09 9 1 0.04 0.04 0.02 0.11 0.23 0.06 -0.04 -0.02 -0.02 10 1 -0.04 0.05 -0.02 -0.10 0.23 -0.05 -0.05 0.05 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.02 0.01 13 1 -0.05 0.11 0.00 -0.13 0.37 -0.02 -0.17 0.47 -0.02 14 1 0.08 -0.02 0.01 -0.42 0.01 -0.26 -0.40 0.00 -0.26 15 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 16 1 0.05 0.12 0.00 0.15 0.40 0.03 -0.17 -0.44 -0.02 17 1 -0.08 -0.01 -0.01 0.44 0.00 0.28 -0.37 0.01 -0.25 18 8 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 37 38 39 A A A Frequencies -- 1352.0929 1381.9592 1440.4387 Red. masses -- 1.8815 1.9073 6.5792 Frc consts -- 2.0266 2.1462 8.0429 IR Inten -- 0.0252 0.3437 33.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.05 0.07 0.00 0.03 -0.17 -0.12 -0.09 2 6 0.06 0.07 0.04 0.04 0.08 0.02 0.17 0.36 0.09 3 6 -0.06 0.07 -0.04 0.04 -0.08 0.01 0.16 -0.37 0.08 4 6 0.10 -0.08 0.05 0.07 0.00 0.03 -0.17 0.13 -0.09 5 6 0.03 0.07 0.02 -0.02 0.15 -0.01 0.02 -0.17 0.01 6 6 -0.03 0.07 -0.02 -0.02 -0.15 -0.01 0.02 0.17 0.01 7 1 0.20 -0.05 0.10 -0.48 -0.01 -0.24 -0.04 -0.05 -0.01 8 1 -0.20 -0.05 -0.10 -0.48 0.03 -0.24 -0.04 0.06 -0.01 9 1 -0.19 -0.43 -0.10 -0.13 -0.14 -0.07 0.20 0.31 0.11 10 1 0.19 -0.43 0.09 -0.13 0.15 -0.07 0.20 -0.31 0.10 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.05 0.01 -0.06 0.03 -0.03 -0.04 -0.03 -0.02 13 1 -0.10 0.33 0.01 0.03 -0.19 0.00 -0.02 0.08 -0.03 14 1 -0.20 -0.03 -0.15 0.26 0.03 0.15 0.27 0.02 0.11 15 6 -0.05 -0.05 -0.02 -0.06 -0.03 -0.03 -0.04 0.03 -0.02 16 1 0.10 0.32 0.00 0.03 0.19 0.00 -0.02 -0.08 -0.03 17 1 0.19 -0.04 0.15 0.26 -0.04 0.15 0.27 -0.03 0.11 18 8 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 40 41 42 A A A Frequencies -- 1581.6485 1669.8732 1674.0341 Red. masses -- 8.3838 9.6177 9.8152 Frc consts -- 12.3570 15.8011 16.2060 IR Inten -- 42.6872 3.3410 1.2587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.05 -0.08 -0.01 -0.03 0.00 -0.30 0.20 -0.15 2 6 0.31 -0.25 0.11 0.40 -0.18 0.15 -0.18 0.11 -0.06 3 6 0.33 0.25 0.12 -0.42 -0.18 -0.16 -0.10 -0.07 -0.03 4 6 -0.18 -0.05 -0.08 -0.05 -0.07 -0.03 -0.30 -0.19 -0.15 5 6 0.09 0.06 0.04 0.11 0.08 0.06 0.27 0.30 0.14 6 6 0.09 -0.06 0.04 -0.06 0.02 -0.03 0.28 -0.32 0.14 7 1 0.17 0.04 0.07 0.08 -0.02 0.03 -0.05 0.18 -0.01 8 1 0.18 -0.05 0.07 -0.09 -0.05 -0.03 -0.04 -0.17 -0.01 9 1 0.09 0.07 0.04 0.03 -0.10 0.02 0.19 0.04 0.10 10 1 0.09 -0.07 0.04 0.01 -0.11 0.00 0.19 -0.03 0.10 11 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.21 0.20 -0.12 -0.30 0.19 -0.11 0.16 -0.10 0.06 13 1 -0.22 -0.17 0.09 -0.18 -0.11 -0.08 0.10 0.06 0.05 14 1 -0.06 0.15 0.05 0.05 0.17 0.05 0.00 -0.09 -0.03 15 6 -0.21 -0.20 -0.13 0.32 0.19 0.12 0.10 0.06 0.04 16 1 -0.22 0.17 0.09 0.18 -0.12 0.08 0.07 -0.04 0.03 17 1 -0.06 -0.16 0.05 -0.05 0.18 -0.05 0.01 0.05 -0.02 18 8 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 43 44 45 A A A Frequencies -- 1738.1800 2698.6380 2701.8755 Red. masses -- 9.5925 1.0939 1.0951 Frc consts -- 17.0753 4.6937 4.7101 IR Inten -- 0.6516 20.0990 81.4130 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.17 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.21 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.04 0.00 0.03 0.00 0.00 -0.03 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.04 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.27 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 0.01 0.03 0.04 0.03 -0.03 -0.05 -0.04 13 1 0.01 0.00 -0.01 -0.38 -0.14 -0.37 0.43 0.16 0.42 14 1 -0.01 -0.02 0.00 0.06 -0.34 -0.06 -0.07 0.42 0.07 15 6 -0.02 -0.02 -0.01 -0.03 0.05 -0.04 -0.02 0.04 -0.03 16 1 -0.01 0.00 0.01 0.43 -0.18 0.43 0.37 -0.15 0.36 17 1 0.01 -0.02 0.00 -0.07 -0.39 0.05 -0.06 -0.36 0.05 18 8 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 46 47 48 A A A Frequencies -- 2743.5984 2747.8725 2753.4495 Red. masses -- 1.0696 1.0689 1.0723 Frc consts -- 4.7435 4.7555 4.7900 IR Inten -- 49.0167 53.1171 75.2200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 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 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 7 1 -0.01 0.47 0.00 -0.01 0.58 0.00 -0.01 0.51 0.00 8 1 0.01 0.47 0.01 -0.01 -0.57 -0.01 0.01 0.51 0.01 9 1 0.42 -0.25 0.21 -0.32 0.19 -0.16 -0.36 0.21 -0.18 10 1 -0.42 -0.23 -0.21 -0.32 -0.18 -0.16 0.36 0.20 0.18 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.02 0.01 0.02 0.03 0.01 0.03 0.07 0.03 0.07 14 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.12 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.07 0.03 -0.07 17 1 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.13 0.02 18 8 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 -- 2761.4877 2762.3794 2771.8186 Red. masses -- 1.0768 1.0559 1.0574 Frc consts -- 4.8379 4.7474 4.7867 IR Inten -- 251.3542 388.6040 29.3841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 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 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.04 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 6 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.01 0.38 0.00 0.00 0.08 0.00 0.00 0.18 0.00 8 1 -0.01 -0.35 -0.01 0.00 0.17 0.00 0.00 -0.18 0.00 9 1 0.42 -0.25 0.21 -0.13 0.08 -0.07 0.14 -0.08 0.07 10 1 0.44 0.25 0.23 0.03 0.02 0.02 0.14 0.08 0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.03 -0.04 0.01 0.03 -0.03 0.01 13 1 0.08 0.04 0.08 -0.25 -0.12 -0.25 -0.25 -0.12 -0.26 14 1 0.01 -0.14 -0.03 -0.06 0.57 0.12 -0.06 0.54 0.11 15 6 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 0.02 0.03 0.01 16 1 0.13 -0.07 0.13 0.23 -0.12 0.24 -0.24 0.12 -0.24 17 1 0.03 0.26 -0.05 0.07 0.55 -0.10 -0.06 -0.52 0.09 18 8 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 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 -- 916.191342569.166672742.12500 X 0.99976 -0.00036 0.02206 Y 0.00028 0.99999 0.00378 Z -0.02206 -0.00377 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09454 0.03371 0.03159 Rotational constants (GHZ): 1.96983 0.70246 0.65815 1 imaginary frequencies ignored. Zero-point vibrational energy 345299.5 (Joules/Mol) 82.52857 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.96 101.03 126.18 195.49 216.80 (Kelvin) 313.04 329.70 401.98 511.34 586.30 629.91 636.43 693.23 800.92 1017.71 1030.98 1052.60 1170.51 1179.17 1228.10 1287.56 1359.08 1372.32 1380.70 1407.23 1418.38 1493.98 1515.54 1584.08 1675.04 1717.11 1766.64 1824.22 1879.88 1895.63 1945.36 1988.33 2072.47 2275.64 2402.57 2408.56 2500.85 3882.73 3887.39 3947.42 3953.57 3961.59 3973.16 3974.44 3988.02 Zero-point correction= 0.131518 (Hartree/Particle) Thermal correction to Energy= 0.142131 Thermal correction to Enthalpy= 0.143076 Thermal correction to Gibbs Free Energy= 0.094586 Sum of electronic and zero-point Energies= 0.135033 Sum of electronic and thermal Energies= 0.145646 Sum of electronic and thermal Enthalpies= 0.146590 Sum of electronic and thermal Free Energies= 0.098101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.189 38.510 102.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.246 Vibrational 87.411 32.548 30.543 Vibration 1 0.598 1.969 4.188 Vibration 2 0.598 1.968 4.147 Vibration 3 0.601 1.958 3.711 Vibration 4 0.614 1.918 2.861 Vibration 5 0.618 1.902 2.664 Vibration 6 0.646 1.814 1.979 Vibration 7 0.652 1.797 1.886 Vibration 8 0.680 1.712 1.537 Vibration 9 0.731 1.564 1.142 Vibration 10 0.772 1.454 0.935 Vibration 11 0.798 1.388 0.834 Vibration 12 0.802 1.378 0.819 Vibration 13 0.838 1.290 0.705 Vibration 14 0.912 1.125 0.531 Q Log10(Q) Ln(Q) Total Bot 0.311433D-43 -43.506636 -100.177731 Total V=0 0.970848D+17 16.987151 39.114361 Vib (Bot) 0.400010D-57 -57.397929 -132.163616 Vib (Bot) 1 0.299893D+01 0.476967 1.098257 Vib (Bot) 2 0.293694D+01 0.467895 1.077368 Vib (Bot) 3 0.234541D+01 0.370218 0.852458 Vib (Bot) 4 0.149813D+01 0.175550 0.404219 Vib (Bot) 5 0.134539D+01 0.128849 0.296685 Vib (Bot) 6 0.910042D+00 -0.040939 -0.094265 Vib (Bot) 7 0.859821D+00 -0.065592 -0.151031 Vib (Bot) 8 0.688378D+00 -0.162173 -0.373418 Vib (Bot) 9 0.517302D+00 -0.286256 -0.659129 Vib (Bot) 10 0.434975D+00 -0.361536 -0.832467 Vib (Bot) 11 0.395545D+00 -0.402804 -0.927491 Vib (Bot) 12 0.390080D+00 -0.408846 -0.941403 Vib (Bot) 13 0.346572D+00 -0.460207 -1.059665 Vib (Bot) 14 0.280107D+00 -0.552675 -1.272582 Vib (V=0) 0.124698D+04 3.095858 7.128476 Vib (V=0) 1 0.354033D+01 0.549044 1.264220 Vib (V=0) 2 0.347920D+01 0.541479 1.246802 Vib (V=0) 3 0.289811D+01 0.462115 1.064059 Vib (V=0) 4 0.207937D+01 0.317931 0.732063 Vib (V=0) 5 0.193530D+01 0.286748 0.660261 Vib (V=0) 6 0.153835D+01 0.187056 0.430712 Vib (V=0) 7 0.149463D+01 0.174534 0.401880 Vib (V=0) 8 0.135080D+01 0.130592 0.300698 Vib (V=0) 9 0.121945D+01 0.086162 0.198396 Vib (V=0) 10 0.116272D+01 0.065477 0.150766 Vib (V=0) 11 0.113754D+01 0.055966 0.128867 Vib (V=0) 12 0.113416D+01 0.054675 0.125895 Vib (V=0) 13 0.110837D+01 0.044684 0.102889 Vib (V=0) 14 0.107311D+01 0.030646 0.070565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.909451D+06 5.958779 13.720596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023161 -0.000014995 -0.000013577 2 6 -0.000013891 0.000017129 0.000006200 3 6 0.000002450 0.000006116 0.000000191 4 6 -0.000001648 0.000009552 -0.000003696 5 6 -0.000001472 0.000020088 -0.000003233 6 6 -0.000007840 -0.000013706 0.000009274 7 1 -0.000008984 0.000004503 -0.000001776 8 1 -0.000003217 -0.000003131 0.000000340 9 1 0.000004140 -0.000006968 0.000007085 10 1 0.000003599 0.000004681 -0.000005304 11 16 -0.006033450 0.000053939 -0.006996475 12 6 0.002854209 -0.003392378 0.003264195 13 1 0.000011262 0.000012529 -0.000003095 14 1 0.000009302 -0.000009382 -0.000013025 15 6 0.003118653 0.003306453 0.003776158 16 1 0.000005247 0.000002708 -0.000008460 17 1 0.000010172 0.000009380 -0.000001766 18 8 -0.000001716 0.000002551 -0.000018295 19 8 0.000030024 -0.000009070 0.000005258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996475 RMS 0.001625395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005001715 RMS 0.000691627 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 --- 0.00452 0.00588 0.00816 0.01050 0.01113 Eigenvalues --- 0.01287 0.01347 0.01657 0.01868 0.01878 Eigenvalues --- 0.02066 0.02225 0.02298 0.02822 0.02921 Eigenvalues --- 0.02939 0.03058 0.03818 0.04338 0.05103 Eigenvalues --- 0.05665 0.07694 0.10325 0.10720 0.10927 Eigenvalues --- 0.11054 0.11108 0.12155 0.14743 0.14839 Eigenvalues --- 0.16004 0.22859 0.25622 0.25963 0.26190 Eigenvalues --- 0.27041 0.27275 0.27648 0.27974 0.30844 Eigenvalues --- 0.36447 0.38781 0.42305 0.49963 0.52676 Eigenvalues --- 0.58437 0.61669 0.64503 0.708601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 40.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080577 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000022 Iteration 1 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 2.76185 0.00002 0.00000 0.00006 0.00006 2.76190 R2 2.55570 0.00001 0.00000 -0.00002 -0.00002 2.55568 R3 2.05983 0.00000 0.00000 -0.00002 -0.00002 2.05981 R4 2.77413 0.00063 0.00000 -0.00003 -0.00003 2.77409 R5 2.57988 0.00031 0.00000 0.00004 0.00004 2.57992 R6 2.76137 -0.00001 0.00000 0.00000 0.00000 2.76137 R7 2.58109 0.00033 0.00000 0.00000 0.00000 2.58110 R8 2.55581 0.00000 0.00000 -0.00001 -0.00001 2.55581 R9 2.05985 0.00000 0.00000 -0.00002 -0.00002 2.05983 R10 2.74279 0.00003 0.00000 0.00005 0.00005 2.74284 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R13 4.56820 0.00500 0.00000 0.00000 0.00000 4.56820 R14 4.53534 0.00431 0.00000 0.00000 0.00000 4.53534 R15 4.67531 0.00137 0.00000 -0.00038 -0.00038 4.67493 R16 2.69162 0.00000 0.00000 -0.00007 -0.00007 2.69155 R17 2.68769 0.00000 0.00000 0.00005 0.00005 2.68774 R18 2.05115 -0.00001 0.00000 -0.00006 -0.00006 2.05109 R19 2.04860 0.00001 0.00000 0.00003 0.00003 2.04863 R20 2.05192 -0.00016 0.00000 -0.00007 -0.00007 2.05185 R21 2.04885 0.00001 0.00000 0.00005 0.00005 2.04890 A1 2.12124 0.00003 0.00000 -0.00004 -0.00004 2.12120 A2 2.04120 -0.00002 0.00000 -0.00005 -0.00005 2.04114 A3 2.12065 -0.00001 0.00000 0.00010 0.00010 2.12075 A4 2.05570 -0.00012 0.00000 -0.00002 -0.00002 2.05568 A5 2.11737 -0.00003 0.00000 0.00000 0.00000 2.11737 A6 2.09767 0.00019 0.00000 0.00002 0.00002 2.09769 A7 2.05603 -0.00003 0.00000 0.00007 0.00007 2.05610 A8 2.09666 0.00029 0.00000 -0.00003 -0.00003 2.09662 A9 2.11777 -0.00024 0.00000 -0.00002 -0.00002 2.11775 A10 2.12116 0.00001 0.00000 -0.00004 -0.00004 2.12111 A11 2.04130 -0.00001 0.00000 -0.00001 -0.00001 2.04129 A12 2.12063 0.00000 0.00000 0.00005 0.00005 2.12069 A13 2.10595 0.00004 0.00000 -0.00001 -0.00001 2.10594 A14 2.12426 -0.00001 0.00000 0.00008 0.00008 2.12434 A15 2.05297 -0.00003 0.00000 -0.00007 -0.00007 2.05290 A16 2.10592 0.00006 0.00000 0.00004 0.00004 2.10596 A17 2.12431 -0.00002 0.00000 0.00005 0.00005 2.12436 A18 2.05295 -0.00004 0.00000 -0.00009 -0.00009 2.05286 A19 1.26098 -0.00095 0.00000 -0.00001 -0.00001 1.26097 A20 1.16999 -0.00048 0.00000 0.00006 0.00006 1.17005 A21 1.84999 0.00030 0.00000 0.00167 0.00167 1.85166 A22 1.99104 -0.00012 0.00000 -0.00198 -0.00198 1.98906 A23 1.84973 0.00025 0.00000 0.00110 0.00110 1.85083 A24 1.98531 0.00013 0.00000 -0.00077 -0.00077 1.98454 A25 1.45180 0.00034 0.00000 0.00134 0.00134 1.45314 A26 2.43286 -0.00016 0.00000 -0.00070 -0.00070 2.43216 A27 2.26784 -0.00002 0.00000 0.00004 0.00004 2.26789 A28 1.57126 0.00032 0.00000 -0.00011 -0.00011 1.57116 A29 2.17854 -0.00024 0.00000 -0.00018 -0.00018 2.17836 A30 2.12153 0.00017 0.00000 -0.00010 -0.00010 2.12143 A31 1.40170 -0.00008 0.00000 0.00029 0.00029 1.40199 A32 1.99978 -0.00024 0.00000 -0.00027 -0.00027 1.99951 A33 1.94832 0.00002 0.00000 0.00030 0.00030 1.94862 A34 1.57740 0.00053 0.00000 0.00012 0.00012 1.57752 A35 2.17637 0.00023 0.00000 0.00011 0.00011 2.17648 A36 2.12101 -0.00017 0.00000 -0.00018 -0.00018 2.12084 A37 1.94844 0.00022 0.00000 0.00003 0.00003 1.94847 A38 3.69841 0.00036 0.00000 -0.00006 -0.00006 3.69835 A39 2.07311 0.00004 0.00000 0.00032 0.00032 2.07343 D1 0.01909 0.00003 0.00000 0.00069 0.00069 0.01978 D2 2.99207 0.00032 0.00000 0.00068 0.00068 2.99274 D3 -3.13728 -0.00004 0.00000 0.00077 0.00077 -3.13651 D4 -0.16430 0.00025 0.00000 0.00075 0.00075 -0.16355 D5 -0.02116 0.00006 0.00000 -0.00014 -0.00014 -0.02130 D6 3.12460 -0.00002 0.00000 0.00002 0.00002 3.12461 D7 3.13588 0.00014 0.00000 -0.00022 -0.00022 3.13566 D8 -0.00155 0.00006 0.00000 -0.00006 -0.00006 -0.00161 D9 0.00219 -0.00013 0.00000 -0.00071 -0.00071 0.00148 D10 2.97537 -0.00008 0.00000 -0.00063 -0.00063 2.97474 D11 -2.97278 -0.00040 0.00000 -0.00069 -0.00069 -2.97347 D12 0.00040 -0.00034 0.00000 -0.00061 -0.00061 -0.00021 D13 -2.15537 0.00000 0.00000 0.00040 0.00040 -2.15497 D14 2.76315 -0.00018 0.00000 0.00010 0.00010 2.76325 D15 -0.07431 -0.00001 0.00000 -0.00004 -0.00004 -0.07435 D16 0.81360 0.00026 0.00000 0.00038 0.00038 0.81399 D17 -0.55106 0.00009 0.00000 0.00008 0.00008 -0.55098 D18 2.89466 0.00026 0.00000 -0.00006 -0.00006 2.89461 D19 -0.02209 0.00014 0.00000 0.00021 0.00021 -0.02188 D20 3.13417 0.00008 0.00000 0.00030 0.00030 3.13447 D21 -2.99312 0.00004 0.00000 0.00013 0.00013 -2.99299 D22 0.16314 -0.00003 0.00000 0.00022 0.00022 0.16336 D23 -0.82182 0.00000 0.00000 0.00037 0.00037 -0.82145 D24 0.56155 -0.00119 0.00000 0.00021 0.00021 0.56177 D25 -2.89493 -0.00005 0.00000 0.00005 0.00005 -2.89488 D26 2.14529 0.00008 0.00000 0.00046 0.00046 2.14575 D27 -2.75452 -0.00111 0.00000 0.00031 0.00031 -2.75422 D28 0.07218 0.00003 0.00000 0.00014 0.00014 0.07232 D29 0.02119 -0.00005 0.00000 0.00035 0.00035 0.02154 D30 -3.12470 -0.00005 0.00000 0.00038 0.00038 -3.12432 D31 -3.13574 0.00002 0.00000 0.00026 0.00026 -3.13549 D32 0.00156 0.00002 0.00000 0.00028 0.00028 0.00184 D33 0.00077 -0.00006 0.00000 -0.00040 -0.00040 0.00037 D34 3.13837 0.00002 0.00000 -0.00055 -0.00055 3.13781 D35 -3.13670 -0.00006 0.00000 -0.00042 -0.00042 -3.13712 D36 0.00090 0.00002 0.00000 -0.00057 -0.00057 0.00032 D37 -0.89611 0.00038 0.00000 -0.00009 -0.00009 -0.89620 D38 1.29244 0.00008 0.00000 -0.00029 -0.00029 1.29215 D39 -3.08033 0.00008 0.00000 0.00017 0.00017 -3.08016 D40 -1.36510 0.00045 0.00000 -0.00011 -0.00011 -1.36521 D41 0.82345 0.00015 0.00000 -0.00031 -0.00031 0.82314 D42 2.73386 0.00015 0.00000 0.00015 0.00015 2.73401 D43 -2.67743 0.00041 0.00000 -0.00083 -0.00083 -2.67825 D44 -0.48888 0.00011 0.00000 -0.00102 -0.00102 -0.48990 D45 1.42154 0.00011 0.00000 -0.00057 -0.00057 1.42097 D46 1.00055 0.00020 0.00000 -0.00058 -0.00058 0.99997 D47 -3.09409 -0.00010 0.00000 -0.00077 -0.00077 -3.09486 D48 -1.18367 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55,0.00000370,0.00000147,-0.00002009,0.00000323,0.00000784,0.00001371, -0.00000927,0.00000898,-0.00000450,0.00000178,0.00000322,0.00000313,-0 .00000034,-0.00000414,0.00000697,-0.00000708,-0.00000360,-0.00000468,0 .00000530,0.00603345,-0.00005394,0.00699648,-0.00285421,0.00339238,-0. 00326420,-0.00001126,-0.00001253,0.00000310,-0.00000930,0.00000938,0.0 0001302,-0.00311865,-0.00330645,-0.00377616,-0.00000525,-0.00000271,0. 00000846,-0.00001017,-0.00000938,0.00000177,0.00000172,-0.00000255,0.0 0001829,-0.00003002,0.00000907,-0.00000526|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:30:43 2018.