Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9420. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chl ero-prod-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.96545 -1.40649 0. C -2.51968 -1.40649 0. C -1.82099 -0.21605 0. C -2.54748 0.98644 0.00013 C -3.93745 0.98644 0.00025 C -4.664 -0.21603 0.00025 C -4.39246 -2.80021 -0.00023 C -2.0927 -2.80005 -0.00014 H -0.7222 -0.19952 -0.00015 H -2.00152 1.94168 0.00015 H -4.48345 1.94165 0.00049 H -5.76276 -0.19933 0.00045 H -5.42859 -3.13065 -0.00023 S -3.24283 -3.61169 -0.00032 H -4.74863 -2.98153 1.11271 O -4.15735 -4.78208 -0.15029 O -2.63817 -4.73105 -0.47032 H -1.05102 -2.43467 -0.04948 H -2.32118 -2.89796 -1.48112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.0875 estimate D2E/DX2 ! ! R14 R(7,14) 1.4072 estimate D2E/DX2 ! ! R15 R(7,15) 1.1825 estimate D2E/DX2 ! ! R16 R(8,14) 1.4077 estimate D2E/DX2 ! ! R17 R(8,18) 1.105 estimate D2E/DX2 ! ! R18 R(8,19) 1.5017 estimate D2E/DX2 ! ! R19 R(14,16) 1.4929 estimate D2E/DX2 ! ! R20 R(14,17) 1.3563 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.7225 estimate D2E/DX2 ! ! A20 A(1,7,14) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,15) 103.5735 estimate D2E/DX2 ! ! A22 A(13,7,14) 127.0945 estimate D2E/DX2 ! ! A23 A(13,7,15) 70.5159 estimate D2E/DX2 ! ! A24 A(14,7,15) 99.0737 estimate D2E/DX2 ! ! A25 A(2,8,14) 108.1756 estimate D2E/DX2 ! ! A26 A(2,8,18) 87.7085 estimate D2E/DX2 ! ! A27 A(2,8,19) 91.0238 estimate D2E/DX2 ! ! A28 A(14,8,18) 163.9177 estimate D2E/DX2 ! ! A29 A(14,8,19) 80.6752 estimate D2E/DX2 ! ! A30 A(18,8,19) 96.9473 estimate D2E/DX2 ! ! A31 A(7,14,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,14,16) 87.2282 estimate D2E/DX2 ! ! A33 A(7,14,17) 147.1602 estimate D2E/DX2 ! ! A34 A(8,14,16) 162.2803 estimate D2E/DX2 ! ! A35 A(8,14,17) 96.4103 estimate D2E/DX2 ! ! A36 A(16,14,17) 65.8739 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,14) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,15) 104.4831 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D13 D(6,1,7,14) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,15) -75.5138 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,8,18) 177.437 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 80.5242 estimate D2E/DX2 ! ! D22 D(3,2,8,14) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,8,18) -2.5562 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -99.4689 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,14,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,14,16) -174.2357 estimate D2E/DX2 ! ! D39 D(1,7,14,17) -140.2968 estimate D2E/DX2 ! ! D40 D(13,7,14,8) -179.9938 estimate D2E/DX2 ! ! D41 D(13,7,14,16) 5.7698 estimate D2E/DX2 ! ! D42 D(13,7,14,17) 39.7086 estimate D2E/DX2 ! ! D43 D(15,7,14,8) -107.6139 estimate D2E/DX2 ! ! D44 D(15,7,14,16) 78.1496 estimate D2E/DX2 ! ! D45 D(15,7,14,17) 112.0885 estimate D2E/DX2 ! ! D46 D(2,8,14,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,14,16) 160.7548 estimate D2E/DX2 ! ! D48 D(2,8,14,17) 159.5955 estimate D2E/DX2 ! ! D49 D(18,8,14,7) -170.7057 estimate D2E/DX2 ! ! D50 D(18,8,14,16) -9.9479 estimate D2E/DX2 ! ! D51 D(18,8,14,17) -11.1072 estimate D2E/DX2 ! ! D52 D(19,8,14,7) -88.0058 estimate D2E/DX2 ! ! D53 D(19,8,14,16) 72.752 estimate D2E/DX2 ! ! D54 D(19,8,14,17) 71.5928 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 -3.965455 -1.406489 0.000000 2 6 0 -2.519676 -1.406489 0.000000 3 6 0 -1.820988 -0.216049 0.000000 4 6 0 -2.547483 0.986439 0.000130 5 6 0 -3.937446 0.986438 0.000247 6 6 0 -4.663996 -0.216027 0.000252 7 6 0 -4.392459 -2.800208 -0.000230 8 6 0 -2.092699 -2.800048 -0.000143 9 1 0 -0.722201 -0.199516 -0.000147 10 1 0 -2.001516 1.941681 0.000150 11 1 0 -4.483451 1.941647 0.000485 12 1 0 -5.762758 -0.199325 0.000454 13 1 0 -5.428588 -3.130652 -0.000230 14 16 0 -3.242834 -3.611688 -0.000322 15 1 0 -4.748630 -2.981533 1.112711 16 8 0 -4.157350 -4.782080 -0.150294 17 8 0 -2.638171 -4.731050 -0.470322 18 1 0 -1.051019 -2.434671 -0.049480 19 1 0 -2.321179 -2.897964 -1.481120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.261304 3.381495 4.637854 5.025058 4.378805 14 S 2.320578 2.320746 3.681306 4.650407 4.650296 15 H 2.081406 2.947393 4.178171 4.672011 4.200046 16 O 3.384379 3.754887 5.131258 5.990835 5.774670 17 O 3.610483 3.359754 4.612399 5.737528 5.882109 18 H 3.090881 1.793477 2.348953 3.734415 4.476373 19 H 2.668680 2.111306 3.104283 4.163400 4.460419 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 3.013244 1.087546 3.352231 5.544514 6.121551 14 S 3.681062 1.407174 1.407683 4.242229 5.690411 15 H 2.982071 1.182529 2.885369 5.018984 5.746517 16 O 4.596541 2.001402 2.865969 5.729108 7.062521 17 O 4.970999 2.650785 2.060916 4.942348 6.719524 18 H 4.240101 3.361736 1.105003 2.259750 4.478656 19 H 3.856946 2.548095 1.501693 3.468664 5.071341 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.159603 2.950313 0.000000 14 S 5.690225 4.241962 2.238061 0.000000 15 H 5.054213 3.163266 1.312713 1.975692 0.000000 16 O 6.733318 4.858158 2.089444 1.492865 2.277446 17 O 6.939135 5.524599 3.250951 1.356277 3.165571 18 H 5.562035 5.215338 4.432824 2.488341 3.914343 19 H 5.503853 4.617594 3.450097 1.884572 3.553514 16 17 18 19 16 O 0.000000 17 O 1.553359 0.000000 18 H 3.894841 2.823034 0.000000 19 H 2.948307 2.117168 1.969147 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652879 0.710810 0.004266 2 6 0 -0.700402 -0.731872 -0.077520 3 6 0 -1.912333 -1.392541 -0.070421 4 6 0 -3.089457 -0.630703 0.017642 5 6 0 -3.043772 0.756289 0.096154 6 6 0 -1.818915 1.444391 0.090155 7 6 0 0.753159 1.094127 -0.025934 8 6 0 0.677402 -1.200696 -0.156110 9 1 0 -1.964957 -2.488475 -0.131784 10 1 0 -4.061463 -1.146193 0.024149 11 1 0 -3.979860 1.330443 0.164214 12 1 0 -1.799488 2.541323 0.152763 13 1 0 1.117251 2.117898 0.019737 14 16 0 1.525849 -0.077936 -0.122657 15 1 0 0.904403 1.508285 -1.123191 16 8 0 2.730452 0.790047 0.032855 17 8 0 2.641501 -0.742804 0.268184 18 1 0 0.280079 -2.231786 -0.151507 19 1 0 0.838015 -1.061290 1.330447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2116304 0.7372342 0.6074042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5565902103 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) = 0.615389999648 A.U. after 34 cycles NFock= 33 Conv=0.55D-08 -V/T= 1.0177 ********************************************************************** 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 -- -1.32973 -1.16308 -1.09284 -1.06442 -0.97901 Alpha occ. eigenvalues -- -0.91872 -0.86001 -0.80343 -0.76046 -0.72942 Alpha occ. eigenvalues -- -0.66713 -0.64039 -0.60369 -0.58539 -0.57741 Alpha occ. eigenvalues -- -0.56183 -0.52549 -0.52254 -0.50978 -0.50203 Alpha occ. eigenvalues -- -0.48586 -0.46468 -0.43976 -0.41757 -0.38573 Alpha occ. eigenvalues -- -0.37521 -0.36075 -0.31539 -0.18554 Alpha virt. eigenvalues -- -0.02740 -0.01834 0.01544 0.05405 0.06417 Alpha virt. eigenvalues -- 0.07377 0.08968 0.10085 0.12463 0.13012 Alpha virt. eigenvalues -- 0.14339 0.15207 0.15374 0.16339 0.16619 Alpha virt. eigenvalues -- 0.17535 0.18414 0.18690 0.19687 0.19937 Alpha virt. eigenvalues -- 0.20246 0.24225 0.25653 0.44652 0.45284 Alpha virt. eigenvalues -- 0.46307 0.48120 0.50673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057436 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198843 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.911388 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.024992 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847926 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843211 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.685450 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.244630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.721477 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.053858 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.939281 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.703584 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.683783 Mulliken charges: 1 1 C -0.057436 2 C 0.002116 3 C -0.198843 4 C -0.108764 5 C -0.171041 6 C -0.124810 7 C -0.911388 8 C -1.024992 9 H 0.161248 10 H 0.152074 11 H 0.156789 12 H 0.157109 13 H 0.314550 14 S 2.755370 15 H 0.278523 16 O -1.053858 17 O -0.939281 18 H 0.296416 19 H 0.316217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057436 2 C 0.002116 3 C -0.037594 4 C 0.043310 5 C -0.014252 6 C 0.032300 7 C -0.318315 8 C -0.412359 14 S 2.755370 16 O -1.053858 17 O -0.939281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7619 Y= 0.3627 Z= -2.1458 Tot= 10.0015 N-N= 3.525565902103D+02 E-N=-6.314996826739D+02 KE=-3.472813469312D+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 0.000446127 0.060366619 -0.010374110 2 6 -0.035419318 0.059580623 0.020683464 3 6 0.008372337 0.007562260 -0.001018926 4 6 0.005421925 0.005770867 -0.000885948 5 6 -0.005259073 0.007669116 0.000219012 6 6 -0.007885967 -0.000361054 -0.001436457 7 6 -0.225364566 0.222046684 0.079037201 8 6 0.205316265 0.247190683 -0.040966556 9 1 -0.005141359 0.000669114 0.000431798 10 1 -0.002224585 -0.004160034 0.000144461 11 1 0.002412966 -0.004342848 0.000177511 12 1 0.005115369 -0.000232665 -0.000497554 13 1 -0.038616194 -0.005385792 -0.037483127 14 16 0.017802856 -0.294602242 -0.014512195 15 1 -0.020837780 0.009867520 0.022265339 16 8 -0.285489034 -0.088444582 0.080497543 17 8 0.328859249 -0.156054393 -0.130383360 18 1 0.028019120 -0.053333656 0.010604260 19 1 0.024471661 -0.013806220 0.023497643 ------------------------------------------------------------------- Cartesian Forces: Max 0.328859249 RMS 0.099328101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.355724508 RMS 0.071504294 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 --- 0.01646 0.01661 0.02082 0.02085 0.02131 Eigenvalues --- 0.02137 0.02188 0.02224 0.02240 0.04342 Eigenvalues --- 0.04887 0.05552 0.05589 0.05979 0.07933 Eigenvalues --- 0.08413 0.09852 0.10369 0.11289 0.15738 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20045 0.22000 0.22581 0.22995 0.23909 Eigenvalues --- 0.24186 0.24632 0.25986 0.33135 0.33654 Eigenvalues --- 0.33655 0.33803 0.33805 0.34660 0.34933 Eigenvalues --- 0.35098 0.37283 0.42017 0.43665 0.46215 Eigenvalues --- 0.47671 0.48700 0.79089 1.05317 1.12187 Eigenvalues --- 1.53712 RFO step: Lambda=-4.81748225D-01 EMin= 1.64646901D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03844961 RMS(Int)= 0.00171725 Iteration 2 RMS(Cart)= 0.00147674 RMS(Int)= 0.00046374 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00046363 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05620 0.00000 0.01031 0.01000 2.74213 R2 2.60834 0.00549 0.00000 0.00186 0.00183 2.61017 R3 2.75459 0.06842 0.00000 0.03210 0.03200 2.78658 R4 2.60845 0.01333 0.00000 0.00551 0.00549 2.61393 R5 2.75428 0.09711 0.00000 0.04581 0.04576 2.80004 R6 2.65490 -0.00059 0.00000 0.00048 0.00051 2.65540 R7 2.07664 -0.00513 0.00000 -0.00286 -0.00286 2.07379 R8 2.62665 -0.00185 0.00000 0.00059 0.00063 2.62728 R9 2.07919 -0.00472 0.00000 -0.00263 -0.00263 2.07656 R10 2.65491 -0.00022 0.00000 0.00068 0.00071 2.65562 R11 2.07917 -0.00497 0.00000 -0.00277 -0.00277 2.07640 R12 2.07660 -0.00512 0.00000 -0.00285 -0.00285 2.07375 R13 2.05516 0.03843 0.00000 0.02105 0.02105 2.07622 R14 2.65917 0.35572 0.00000 0.10546 0.10565 2.76482 R15 2.23466 0.02572 0.00000 0.01582 0.01582 2.25048 R16 2.66013 0.29020 0.00000 0.08713 0.08736 2.74749 R17 2.08815 0.00830 0.00000 0.00466 0.00466 2.09281 R18 2.83779 -0.02600 0.00000 -0.01994 -0.01994 2.81785 R19 2.82111 0.23614 0.00000 0.08465 0.08465 2.90575 R20 2.56299 0.32059 0.00000 0.07244 0.07244 2.63543 A1 2.10144 -0.00910 0.00000 -0.00080 -0.00071 2.10073 A2 1.86809 0.04872 0.00000 0.01011 0.00969 1.87778 A3 2.31365 -0.03963 0.00000 -0.00931 -0.00898 2.30467 A4 2.10154 -0.01736 0.00000 -0.00510 -0.00503 2.09651 A5 1.86811 0.05646 0.00000 0.01318 0.01281 1.88091 A6 2.31354 -0.03910 0.00000 -0.00808 -0.00778 2.30576 A7 2.06738 0.01193 0.00000 0.00338 0.00330 2.07068 A8 2.11658 -0.00519 0.00000 -0.00114 -0.00110 2.11548 A9 2.09922 -0.00674 0.00000 -0.00224 -0.00220 2.09702 A10 2.11427 0.00255 0.00000 0.00033 0.00032 2.11459 A11 2.07888 -0.00141 0.00000 -0.00026 -0.00026 2.07862 A12 2.09003 -0.00114 0.00000 -0.00007 -0.00006 2.08997 A13 2.11431 0.00118 0.00000 -0.00052 -0.00053 2.11378 A14 2.09008 -0.00053 0.00000 0.00031 0.00031 2.09039 A15 2.07880 -0.00065 0.00000 0.00022 0.00022 2.07902 A16 2.06743 0.01080 0.00000 0.00272 0.00263 2.07007 A17 2.11664 -0.00556 0.00000 -0.00147 -0.00143 2.11521 A18 2.09911 -0.00524 0.00000 -0.00124 -0.00120 2.09791 A19 2.17682 -0.00428 0.00000 -0.00998 -0.01003 2.16679 A20 1.88815 -0.00493 0.00000 0.01041 0.01031 1.89846 A21 1.80770 -0.00169 0.00000 -0.00260 -0.00224 1.80546 A22 2.21822 0.00922 0.00000 -0.00043 -0.00047 2.21775 A23 1.23073 0.00098 0.00000 0.00170 0.00171 1.23244 A24 1.72916 0.02321 0.00000 0.01571 0.01563 1.74479 A25 1.88802 -0.00504 0.00000 0.00730 0.00738 1.89540 A26 1.53080 0.06226 0.00000 0.03836 0.03849 1.56929 A27 1.58866 0.02583 0.00000 0.02011 0.02077 1.60944 A28 2.86090 -0.05707 0.00000 -0.04559 -0.04569 2.81522 A29 1.40805 -0.00219 0.00000 -0.00029 -0.00051 1.40754 A30 1.69205 -0.00959 0.00000 -0.00886 -0.00901 1.68304 A31 1.91241 -0.09521 0.00000 -0.04100 -0.04026 1.87214 A32 1.52242 -0.08164 0.00000 -0.06063 -0.06227 1.46015 A33 2.56843 0.14529 0.00000 0.08789 0.08703 2.65547 A34 2.83233 0.18850 0.00000 0.10909 0.10939 2.94172 A35 1.68268 -0.04016 0.00000 -0.04140 -0.04013 1.64255 A36 1.14972 0.22836 0.00000 0.15036 0.14945 1.29917 D1 -0.00021 0.00498 0.00000 0.00420 0.00440 0.00419 D2 3.14148 0.00358 0.00000 0.00406 0.00404 -3.13766 D3 3.14143 0.00560 0.00000 0.00396 0.00406 -3.13770 D4 -0.00006 0.00420 0.00000 0.00382 0.00370 0.00364 D5 0.00021 -0.00290 0.00000 -0.00279 -0.00291 -0.00270 D6 -3.14138 -0.00125 0.00000 -0.00137 -0.00145 3.14035 D7 -3.14144 -0.00370 0.00000 -0.00247 -0.00247 3.13927 D8 0.00015 -0.00205 0.00000 -0.00105 -0.00102 -0.00087 D9 3.14153 0.00932 0.00000 0.00953 0.00995 -3.13171 D10 0.00003 -0.01377 0.00000 -0.00993 -0.00985 -0.00982 D11 1.82357 0.00954 0.00000 0.00986 0.01003 1.83361 D12 -0.00001 0.01005 0.00000 0.00924 0.00955 0.00954 D13 -3.14151 -0.01305 0.00000 -0.01021 -0.01024 3.13143 D14 -1.31796 0.01026 0.00000 0.00957 0.00964 -1.30833 D15 0.00011 -0.00379 0.00000 -0.00285 -0.00301 -0.00291 D16 -3.14144 -0.00207 0.00000 -0.00136 -0.00148 3.14026 D17 3.14156 -0.00197 0.00000 -0.00267 -0.00255 3.13901 D18 0.00002 -0.00025 0.00000 -0.00117 -0.00102 -0.00100 D19 0.00007 0.00683 0.00000 0.00363 0.00379 0.00386 D20 3.09686 0.00346 0.00000 0.00056 0.00159 3.09845 D21 1.40541 0.01322 0.00000 0.00969 0.00996 1.41538 D22 -3.14140 0.00519 0.00000 0.00346 0.00337 -3.13803 D23 -0.04461 0.00182 0.00000 0.00040 0.00117 -0.04345 D24 -1.73606 0.01159 0.00000 0.00952 0.00955 -1.72651 D25 -0.00001 0.00074 0.00000 0.00027 0.00032 0.00031 D26 3.14157 0.00109 0.00000 0.00081 0.00086 -3.14075 D27 3.14153 -0.00096 0.00000 -0.00121 -0.00119 3.14034 D28 -0.00007 -0.00061 0.00000 -0.00067 -0.00065 -0.00072 D29 0.00001 0.00129 0.00000 0.00110 0.00115 0.00116 D30 3.14145 0.00017 0.00000 0.00036 0.00037 -3.14136 D31 -3.14157 0.00094 0.00000 0.00056 0.00061 -3.14097 D32 -0.00013 -0.00019 0.00000 -0.00018 -0.00017 -0.00030 D33 -0.00011 -0.00016 0.00000 0.00021 0.00021 0.00009 D34 3.14148 -0.00178 0.00000 -0.00119 -0.00124 3.14024 D35 -3.14155 0.00096 0.00000 0.00094 0.00097 -3.14058 D36 0.00004 -0.00066 0.00000 -0.00046 -0.00047 -0.00043 D37 0.00001 0.01841 0.00000 0.01244 0.01213 0.01214 D38 -3.04099 -0.04927 0.00000 -0.02864 -0.02721 -3.06820 D39 -2.44864 0.06039 0.00000 0.04256 0.04361 -2.40503 D40 -3.14148 -0.00539 0.00000 -0.00760 -0.00840 3.13330 D41 0.10070 -0.07307 0.00000 -0.04868 -0.04774 0.05296 D42 0.69305 0.03659 0.00000 0.02251 0.02308 0.71613 D43 -1.87822 0.01241 0.00000 0.00623 0.00532 -1.87289 D44 1.36397 -0.05527 0.00000 -0.03486 -0.03401 1.32995 D45 1.95631 0.05439 0.00000 0.03634 0.03681 1.99312 D46 -0.00005 -0.01574 0.00000 -0.01003 -0.00979 -0.00984 D47 2.80570 0.01376 0.00000 0.01390 0.01460 2.82030 D48 2.78547 0.05085 0.00000 0.02886 0.03065 2.81612 D49 -2.97938 -0.03542 0.00000 -0.02446 -0.02496 -3.00434 D50 -0.17362 -0.00592 0.00000 -0.00054 -0.00057 -0.17420 D51 -0.19386 0.03117 0.00000 0.01442 0.01548 -0.17838 D52 -1.53599 -0.04346 0.00000 -0.03011 -0.03052 -1.56651 D53 1.26976 -0.01395 0.00000 -0.00618 -0.00614 1.26362 D54 1.24953 0.02314 0.00000 0.00878 0.00992 1.25945 Item Value Threshold Converged? Maximum Force 0.355725 0.000450 NO RMS Force 0.071504 0.000300 NO Maximum Displacement 0.220259 0.001800 NO RMS Displacement 0.038350 0.001200 NO Predicted change in Energy=-1.941275D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967452 -1.394641 0.000467 2 6 0 -2.516393 -1.393376 -0.005705 3 6 0 -1.823262 -0.196339 -0.002327 4 6 0 -2.552990 1.004489 0.003541 5 6 0 -3.943283 1.001346 0.006320 6 6 0 -4.666668 -0.203460 0.004747 7 6 0 -4.411837 -2.800683 0.000403 8 6 0 -2.063021 -2.804000 -0.014733 9 1 0 -0.726083 -0.174573 -0.005637 10 1 0 -2.009927 1.959782 0.005449 11 1 0 -4.491003 1.953872 0.010692 12 1 0 -5.763943 -0.188530 0.008264 13 1 0 -5.464674 -3.114722 -0.004544 14 16 0 -3.233035 -3.667074 -0.019415 15 1 0 -4.777444 -2.975584 1.120217 16 8 0 -4.273906 -4.794200 -0.122225 17 8 0 -2.531353 -4.784278 -0.471561 18 1 0 -1.010374 -2.463607 -0.065272 19 1 0 -2.271247 -2.922010 -1.486539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451073 0.000000 3 C 2.456315 1.383235 0.000000 4 C 2.785056 2.398162 1.405178 0.000000 5 C 2.396116 2.787625 2.434956 1.390299 0.000000 6 C 1.381244 2.457578 2.843423 2.434497 1.405292 7 C 1.474595 2.360775 3.671966 4.234932 3.830797 8 C 2.369257 1.481718 2.618689 3.839920 4.244583 9 H 3.463391 2.165801 1.097401 2.174365 3.425391 10 H 3.883824 3.391210 2.164201 1.098867 2.157885 11 H 3.389211 3.886312 3.426430 2.158072 1.098783 12 H 2.163826 3.463874 3.940702 3.425424 2.174997 13 H 2.280433 3.414000 4.666566 5.044389 4.388254 14 S 2.388245 2.384003 3.746165 4.720857 4.722210 15 H 2.099835 2.980509 4.208503 4.694267 4.213379 16 O 3.415548 3.829887 5.211559 6.049971 5.806392 17 O 3.711446 3.422786 4.665914 5.808271 5.974560 18 H 3.145047 1.848523 2.409409 3.796326 4.540152 19 H 2.724180 2.142356 3.135739 4.209170 4.518524 6 7 8 9 10 6 C 0.000000 7 C 2.609698 0.000000 8 C 3.679968 2.348867 0.000000 9 H 3.940705 4.525624 2.949809 0.000000 10 H 3.426061 5.332094 4.764121 2.490753 0.000000 11 H 2.164481 4.755225 5.341638 4.324948 2.481089 12 H 1.097382 2.941359 4.531890 5.037898 4.325262 13 H 3.018667 1.098686 3.415830 5.576623 6.138890 14 S 3.748668 1.463079 1.453909 4.299135 5.758310 15 H 2.990187 1.190900 2.947142 5.052400 5.767123 16 O 4.609260 2.002042 2.976652 5.825941 7.124477 17 O 5.076449 2.773738 2.085553 4.972471 6.780987 18 H 4.299030 3.418755 1.107469 2.307392 4.535470 19 H 3.918226 2.609184 1.491139 3.482673 5.111381 11 12 13 14 15 11 H 0.000000 12 H 2.492041 0.000000 13 H 5.161290 2.941484 0.000000 14 S 5.760072 4.301921 2.299027 0.000000 15 H 5.060892 3.158684 1.325417 2.040127 0.000000 16 O 6.752872 4.842461 2.062140 1.537658 2.259331 17 O 7.033880 5.639217 3.407330 1.394611 3.293943 18 H 5.624471 5.270465 4.502047 2.527975 3.982251 19 H 5.562666 4.680307 3.525822 1.905941 3.616500 16 17 18 19 16 O 0.000000 17 O 1.777252 0.000000 18 H 4.010679 2.804276 0.000000 19 H 3.062203 2.136791 1.954464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676523 0.712210 0.008299 2 6 0 -0.721061 -0.735629 -0.077678 3 6 0 -1.937620 -1.393901 -0.077826 4 6 0 -3.115399 -0.632564 0.010083 5 6 0 -3.070680 0.754387 0.095509 6 6 0 -1.845522 1.442742 0.095472 7 6 0 0.741217 1.116815 -0.018910 8 6 0 0.674676 -1.227268 -0.153162 9 1 0 -1.992133 -2.487986 -0.143366 10 1 0 -4.085941 -1.147885 0.011392 11 1 0 -4.005846 1.327239 0.163545 12 1 0 -1.827667 2.537943 0.162261 13 1 0 1.086645 2.158093 0.040509 14 16 0 1.572007 -0.084188 -0.108235 15 1 0 0.884738 1.549089 -1.119267 16 8 0 2.732904 0.916461 0.015917 17 8 0 2.683893 -0.844095 0.253967 18 1 0 0.305018 -2.271218 -0.156198 19 1 0 0.854177 -1.117936 1.323091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0593996 0.7210255 0.5905546 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 348.8651950716 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002783 -0.000078 -0.001320 Ang= -0.35 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) = 0.418184989035 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0121 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 0.006931628 0.039017826 -0.010123047 2 6 -0.038240280 0.046918391 0.012853361 3 6 0.005078579 -0.003065282 0.000196081 4 6 0.000933104 0.007131846 -0.000454151 5 6 -0.000525511 0.007092147 0.000327421 6 6 -0.006302493 -0.004306134 -0.000076121 7 6 -0.153027401 0.201628711 0.080677987 8 6 0.154665967 0.217168452 -0.091088393 9 1 -0.003938072 0.000489232 0.000484746 10 1 -0.001755533 -0.003395503 0.000004020 11 1 0.001753163 -0.003201989 -0.000061533 12 1 0.004030199 -0.000310615 -0.000583924 13 1 -0.027877869 -0.004226746 -0.035395081 14 16 -0.036518808 -0.360302576 -0.025339032 15 1 -0.015150456 0.007232844 0.010545194 16 8 -0.169343159 -0.025486084 0.064126175 17 8 0.225415463 -0.080008087 -0.070108519 18 1 0.021111228 -0.049323534 0.015999574 19 1 0.032760251 0.006947102 0.048015244 ------------------------------------------------------------------- Cartesian Forces: Max 0.360302576 RMS 0.082937641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.275246521 RMS 0.052142158 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-01 DEPred=-1.94D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5785D-01 Trust test= 1.02D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01644 0.01662 0.02060 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04367 Eigenvalues --- 0.04883 0.05522 0.05572 0.06011 0.07991 Eigenvalues --- 0.08419 0.09743 0.10104 0.10917 0.15729 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19900 0.22000 0.22514 0.22804 0.23931 Eigenvalues --- 0.24632 0.25956 0.32541 0.33203 0.33652 Eigenvalues --- 0.33656 0.33802 0.33804 0.34624 0.34911 Eigenvalues --- 0.35929 0.40882 0.42031 0.43673 0.46216 Eigenvalues --- 0.47690 0.48793 0.73165 0.91865 1.13692 Eigenvalues --- 1.58934 RFO step: Lambda=-9.96750764D-02 EMin= 1.64439116D-02 Quartic linear search produced a step of 0.82212. Iteration 1 RMS(Cart)= 0.07190696 RMS(Int)= 0.01151812 Iteration 2 RMS(Cart)= 0.01127032 RMS(Int)= 0.00141336 Iteration 3 RMS(Cart)= 0.00008283 RMS(Int)= 0.00140775 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00140775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74213 0.02984 0.00822 -0.02403 -0.01956 2.72257 R2 2.61017 0.00194 0.00150 -0.00488 -0.00357 2.60660 R3 2.78658 0.04280 0.02630 -0.01092 0.01416 2.80074 R4 2.61393 0.00374 0.00451 -0.01400 -0.00967 2.60427 R5 2.80004 0.06833 0.03762 0.02063 0.05723 2.85727 R6 2.65540 0.00151 0.00042 0.00683 0.00745 2.66285 R7 2.07379 -0.00393 -0.00235 -0.00188 -0.00423 2.06956 R8 2.62728 -0.00458 0.00052 -0.00930 -0.00840 2.61888 R9 2.07656 -0.00382 -0.00216 -0.00258 -0.00474 2.07182 R10 2.65562 0.00133 0.00058 0.00566 0.00642 2.66204 R11 2.07640 -0.00365 -0.00228 -0.00118 -0.00346 2.07294 R12 2.07375 -0.00404 -0.00234 -0.00236 -0.00470 2.06905 R13 2.07622 0.02808 0.01731 0.00943 0.02673 2.10295 R14 2.76482 0.27525 0.08685 0.17014 0.25947 3.02429 R15 2.25048 0.01350 0.01301 -0.02553 -0.01253 2.23795 R16 2.74749 0.25127 0.07182 0.17863 0.25313 3.00062 R17 2.09281 0.00418 0.00383 -0.00612 -0.00229 2.09052 R18 2.81785 -0.05252 -0.01640 -0.25721 -0.27360 2.54424 R19 2.90575 0.12903 0.06959 0.01503 0.08462 2.99038 R20 2.63543 0.20024 0.05956 0.07655 0.13610 2.77153 A1 2.10073 -0.00621 -0.00058 -0.00114 -0.00085 2.09988 A2 1.87778 0.03869 0.00797 0.02574 0.02985 1.90763 A3 2.30467 -0.03249 -0.00739 -0.02459 -0.02922 2.27545 A4 2.09651 -0.01029 -0.00413 0.00402 0.00066 2.09717 A5 1.88091 0.04284 0.01053 0.02729 0.03424 1.91516 A6 2.30576 -0.03255 -0.00640 -0.03131 -0.03499 2.27077 A7 2.07068 0.00913 0.00272 0.00446 0.00647 2.07715 A8 2.11548 -0.00397 -0.00091 -0.00244 -0.00300 2.11249 A9 2.09702 -0.00516 -0.00181 -0.00203 -0.00349 2.09353 A10 2.11459 0.00000 0.00027 -0.00664 -0.00651 2.10808 A11 2.07862 -0.00016 -0.00021 0.00300 0.00285 2.08147 A12 2.08997 0.00016 -0.00005 0.00365 0.00366 2.09363 A13 2.11378 -0.00061 -0.00044 -0.00399 -0.00459 2.10919 A14 2.09039 0.00038 0.00026 0.00219 0.00252 2.09291 A15 2.07902 0.00023 0.00018 0.00179 0.00205 2.08107 A16 2.07007 0.00796 0.00216 0.00327 0.00470 2.07476 A17 2.11521 -0.00425 -0.00118 -0.00256 -0.00338 2.11183 A18 2.09791 -0.00372 -0.00099 -0.00070 -0.00133 2.09658 A19 2.16679 -0.00689 -0.00825 -0.00238 -0.01137 2.15542 A20 1.89846 0.00626 0.00848 0.03073 0.04055 1.93901 A21 1.80546 -0.00118 -0.00184 -0.00427 -0.00673 1.79873 A22 2.21775 0.00023 -0.00039 -0.02806 -0.02920 2.18854 A23 1.23244 0.00175 0.00140 0.00208 0.00356 1.23600 A24 1.74479 0.01648 0.01285 -0.02076 -0.00813 1.73666 A25 1.89540 -0.00030 0.00606 0.01448 0.02281 1.91821 A26 1.56929 0.05219 0.03164 0.01964 0.05042 1.61972 A27 1.60944 0.01325 0.01708 -0.08936 -0.07453 1.53490 A28 2.81522 -0.05139 -0.03756 -0.03209 -0.07124 2.74398 A29 1.40754 0.01194 -0.00042 0.11933 0.12212 1.52966 A30 1.68304 -0.01907 -0.00741 -0.08417 -0.08622 1.59682 A31 1.87214 -0.08767 -0.03310 -0.09826 -0.12780 1.74434 A32 1.46015 -0.04169 -0.05119 0.10862 0.05565 1.51580 A33 2.65547 0.11111 0.07155 0.03083 0.10115 2.75661 A34 2.94172 0.13664 0.08993 -0.01272 0.07509 3.01681 A35 1.64255 -0.01193 -0.03299 0.09688 0.06112 1.70367 A36 1.29917 0.14854 0.12287 -0.10966 0.01445 1.31362 D1 0.00419 0.00590 0.00362 0.00682 0.01085 0.01504 D2 -3.13766 0.00363 0.00333 -0.00447 -0.00123 -3.13889 D3 -3.13770 0.00732 0.00334 0.02659 0.03133 -3.10637 D4 0.00364 0.00504 0.00304 0.01530 0.01925 0.02289 D5 -0.00270 -0.00319 -0.00239 0.00206 -0.00056 -0.00326 D6 3.14035 -0.00128 -0.00120 0.00437 0.00315 -3.13968 D7 3.13927 -0.00502 -0.00203 -0.02332 -0.02594 3.11333 D8 -0.00087 -0.00311 -0.00084 -0.02102 -0.02223 -0.02310 D9 -3.13171 0.00885 0.00818 -0.02565 -0.01806 3.13342 D10 -0.00982 -0.01198 -0.00810 -0.01098 -0.01928 -0.02909 D11 1.83361 0.00798 0.00825 -0.02528 -0.01731 1.81630 D12 0.00954 0.01051 0.00785 -0.00267 0.00516 0.01470 D13 3.13143 -0.01033 -0.00842 0.01200 0.00394 3.13537 D14 -1.30833 0.00963 0.00792 -0.00230 0.00591 -1.30242 D15 -0.00291 -0.00472 -0.00248 -0.01030 -0.01312 -0.01603 D16 3.14026 -0.00264 -0.00122 -0.00663 -0.00798 3.13228 D17 3.13901 -0.00182 -0.00210 0.00419 0.00173 3.14074 D18 -0.00100 0.00027 -0.00084 0.00786 0.00687 0.00587 D19 0.00386 0.00395 0.00312 -0.01420 -0.01212 -0.00826 D20 3.09845 0.00396 0.00130 -0.00213 0.00241 3.10085 D21 1.41538 0.02099 0.00819 0.08160 0.09037 1.50574 D22 -3.13803 0.00131 0.00277 -0.02736 -0.02576 3.11939 D23 -0.04345 0.00132 0.00096 -0.01529 -0.01124 -0.05468 D24 -1.72651 0.01834 0.00785 0.06844 0.07672 -1.64979 D25 0.00031 0.00105 0.00026 0.00517 0.00546 0.00578 D26 -3.14075 0.00152 0.00071 0.00510 0.00591 -3.13484 D27 3.14034 -0.00101 -0.00098 0.00154 0.00038 3.14072 D28 -0.00072 -0.00054 -0.00054 0.00147 0.00083 0.00010 D29 0.00116 0.00168 0.00094 0.00378 0.00485 0.00601 D30 -3.14136 0.00024 0.00031 -0.00087 -0.00055 3.14127 D31 -3.14097 0.00121 0.00050 0.00384 0.00440 -3.13656 D32 -0.00030 -0.00023 -0.00014 -0.00080 -0.00100 -0.00130 D33 0.00009 -0.00052 0.00017 -0.00731 -0.00718 -0.00709 D34 3.14024 -0.00241 -0.00102 -0.00959 -0.01087 3.12938 D35 -3.14058 0.00091 0.00080 -0.00269 -0.00181 3.14079 D36 -0.00043 -0.00099 -0.00038 -0.00497 -0.00550 -0.00592 D37 0.01214 0.01356 0.00997 0.00135 0.01004 0.02218 D38 -3.06820 -0.03203 -0.02237 0.00968 -0.01199 -3.08019 D39 -2.40503 0.04524 0.03586 -0.09076 -0.05572 -2.46075 D40 3.13330 -0.00815 -0.00691 0.01697 0.00907 -3.14082 D41 0.05296 -0.05374 -0.03925 0.02530 -0.01296 0.04000 D42 0.71613 0.02353 0.01898 -0.07514 -0.05669 0.65944 D43 -1.87289 0.00617 0.00438 0.00556 0.00892 -1.86397 D44 1.32995 -0.03942 -0.02796 0.01390 -0.01311 1.31684 D45 1.99312 0.03785 0.03026 -0.08655 -0.05684 1.93629 D46 -0.00984 -0.01046 -0.00805 0.00818 0.00152 -0.00832 D47 2.82030 0.01322 0.01200 -0.01926 -0.00707 2.81323 D48 2.81612 0.04679 0.02520 0.05894 0.08313 2.89925 D49 -3.00434 -0.03297 -0.02052 -0.04389 -0.06170 -3.06604 D50 -0.17420 -0.00929 -0.00047 -0.07132 -0.07030 -0.24450 D51 -0.17838 0.02428 0.01273 0.00688 0.01990 -0.15847 D52 -1.56651 -0.02871 -0.02509 0.06569 0.04053 -1.52599 D53 1.26362 -0.00503 -0.00505 0.03826 0.03193 1.29555 D54 1.25945 0.02854 0.00815 0.11646 0.12213 1.38158 Item Value Threshold Converged? Maximum Force 0.275247 0.000450 NO RMS Force 0.052142 0.000300 NO Maximum Displacement 0.433198 0.001800 NO RMS Displacement 0.078984 0.001200 NO Predicted change in Energy=-1.906587D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970124 -1.372567 -0.019705 2 6 0 -2.529521 -1.370944 -0.038082 3 6 0 -1.838140 -0.179022 -0.015130 4 6 0 -2.561282 1.030196 0.006606 5 6 0 -3.947121 1.027876 0.011933 6 6 0 -4.667454 -0.182681 0.003035 7 6 0 -4.458194 -2.771869 -0.001508 8 6 0 -2.017776 -2.793458 -0.065009 9 1 0 -0.743134 -0.161239 -0.019916 10 1 0 -2.015370 1.980902 0.018450 11 1 0 -4.495714 1.977642 0.029236 12 1 0 -5.762170 -0.170853 0.018943 13 1 0 -5.536487 -3.045949 0.022167 14 16 0 -3.239348 -3.807793 -0.051615 15 1 0 -4.796778 -2.922583 1.123278 16 8 0 -4.329554 -4.953486 -0.105968 17 8 0 -2.494879 -5.013517 -0.429779 18 1 0 -0.961277 -2.469865 -0.118877 19 1 0 -2.133571 -2.758379 -1.405917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440721 0.000000 3 C 2.443343 1.378119 0.000000 4 C 2.785462 2.401767 1.409119 0.000000 5 C 2.400762 2.786832 2.430049 1.385851 0.000000 6 C 1.379353 2.446306 2.829374 2.430441 1.408690 7 C 1.482089 2.384052 3.686152 4.249004 3.833984 8 C 2.415087 1.512003 2.621074 3.862753 4.281458 9 H 3.446851 2.157522 1.095162 2.173910 3.417681 10 H 3.881788 3.391522 2.167444 1.096359 2.154058 11 H 3.391539 3.883745 3.422845 2.154110 1.096954 12 H 2.158018 3.448694 3.924186 3.418824 2.175179 13 H 2.292477 3.442544 4.679576 5.046489 4.372899 14 S 2.542710 2.538162 3.890076 4.885622 4.887604 15 H 2.095785 2.982749 4.192450 4.676416 4.190839 16 O 3.599946 4.009904 5.386177 6.240506 5.994736 17 O 3.949813 3.663736 4.896486 6.059811 6.229169 18 H 3.204225 1.916649 2.455120 3.850479 4.600714 19 H 2.686073 1.988145 2.945276 4.065890 4.431139 6 7 8 9 10 6 C 0.000000 7 C 2.597634 0.000000 8 C 3.720427 2.441340 0.000000 9 H 3.924446 4.540639 2.924948 0.000000 10 H 3.422701 5.343839 4.775090 2.491752 0.000000 11 H 2.167297 4.749758 5.377030 4.319616 2.480370 12 H 1.094896 2.909649 4.572264 5.019196 4.320713 13 H 2.992305 1.112833 3.528836 5.594601 6.137387 14 S 3.896653 1.600386 1.587859 4.419214 5.917096 15 H 2.962892 1.184271 3.025154 5.036263 5.744654 16 O 4.783998 2.187902 3.164130 5.986272 7.311407 17 O 5.314544 3.010483 2.299858 5.175056 7.025150 18 H 4.356812 3.511895 1.106256 2.321020 4.575948 19 H 3.878134 2.715956 1.346355 3.255680 4.950109 11 12 13 14 15 11 H 0.000000 12 H 2.494002 0.000000 13 H 5.130275 2.883942 0.000000 14 S 5.920832 4.426843 2.421300 0.000000 15 H 5.029888 3.118262 1.332229 2.142326 0.000000 16 O 6.934438 4.994154 2.260930 1.582440 2.419487 17 O 7.286311 5.859005 3.650610 1.466633 3.476022 18 H 5.682825 5.324756 4.613492 2.642760 4.056966 19 H 5.483546 4.678916 3.701616 2.039153 3.676475 16 17 18 19 16 O 0.000000 17 O 1.863998 0.000000 18 H 4.184952 2.986429 0.000000 19 H 3.366111 2.483754 1.764648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745797 0.707804 0.026910 2 6 0 -0.784380 -0.729988 -0.056408 3 6 0 -1.994012 -1.389726 -0.083767 4 6 0 -3.183949 -0.638635 -0.009414 5 6 0 -3.145636 0.743600 0.083020 6 6 0 -1.917129 1.432774 0.097721 7 6 0 0.664247 1.162872 -0.008815 8 6 0 0.624348 -1.275672 -0.118595 9 1 0 -2.040198 -2.481551 -0.155635 10 1 0 -4.148406 -1.159786 -0.024401 11 1 0 -4.080771 1.314217 0.139821 12 1 0 -1.900927 2.525801 0.159583 13 1 0 0.965377 2.233351 0.033514 14 16 0 1.669120 -0.080469 -0.083435 15 1 0 0.783812 1.577368 -1.111718 16 8 0 2.844094 0.975805 0.005098 17 8 0 2.867634 -0.878229 0.196128 18 1 0 0.275392 -2.325412 -0.127447 19 1 0 0.639826 -1.255250 1.227515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9769633 0.6703663 0.5521365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6461266578 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002443 -0.000066 -0.002369 Ang= -0.39 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) = 0.241753100484 A.U. after 19 cycles NFock= 18 Conv=0.80D-08 -V/T= 1.0071 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 0.006405483 0.006550159 -0.011760585 2 6 -0.031248206 0.009563985 0.020745282 3 6 0.007242362 0.002141592 -0.000411670 4 6 0.004432871 0.003725636 -0.000729967 5 6 -0.004369246 0.004227430 0.000740889 6 6 -0.006728009 -0.000194367 -0.000074955 7 6 -0.048518754 0.100462124 0.073858367 8 6 0.043449933 0.139666525 -0.100342836 9 1 -0.002624905 0.000884475 0.000634923 10 1 -0.000943609 -0.002716313 0.000027532 11 1 0.001040890 -0.002732607 -0.000161131 12 1 0.002768968 0.000144365 -0.000757194 13 1 -0.010980910 -0.003436322 -0.035332057 14 16 -0.041326803 -0.268253090 -0.033488979 15 1 -0.006409222 0.005042855 0.005669878 16 8 -0.100065795 0.045074979 0.048229255 17 8 0.148469642 0.012500773 -0.025563791 18 1 0.014191710 -0.045505753 0.020484526 19 1 0.025213601 -0.007146446 0.038232514 ------------------------------------------------------------------- Cartesian Forces: Max 0.268253090 RMS 0.054551719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147042112 RMS 0.029625513 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 DE= -1.76D-01 DEPred=-1.91D-01 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 8.4853D-01 1.8559D+00 Trust test= 9.25D-01 RLast= 6.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.01668 0.02019 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04267 Eigenvalues --- 0.04826 0.05506 0.05556 0.05743 0.07992 Eigenvalues --- 0.08380 0.10147 0.10675 0.11242 0.15822 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.19980 0.22000 0.22575 0.23716 0.24012 Eigenvalues --- 0.24622 0.25921 0.32591 0.33212 0.33651 Eigenvalues --- 0.33655 0.33802 0.33805 0.34870 0.35198 Eigenvalues --- 0.37589 0.40638 0.41991 0.43697 0.46266 Eigenvalues --- 0.47697 0.48967 0.68848 0.97735 1.13538 Eigenvalues --- 1.60824 RFO step: Lambda=-1.67679422D-01 EMin= 1.63987172D-02 Quartic linear search produced a step of 1.17152. Iteration 1 RMS(Cart)= 0.00929924 RMS(Int)= 0.09941881 Iteration 2 RMS(Cart)= 0.00021991 RMS(Int)= 0.09923387 Iteration 3 RMS(Cart)= 0.00021904 RMS(Int)= 0.09904962 Iteration 4 RMS(Cart)= 0.00021819 RMS(Int)= 0.09886604 Iteration 5 RMS(Cart)= 0.00021734 RMS(Int)= 0.09868313 Iteration 6 RMS(Cart)= 0.00021650 RMS(Int)= 0.09850086 Iteration 7 RMS(Cart)= 0.00021568 RMS(Int)= 0.09831925 Iteration 8 RMS(Cart)= 0.00021487 RMS(Int)= 0.09813826 Iteration 9 RMS(Cart)= 0.00021407 RMS(Int)= 0.09795791 Iteration 10 RMS(Cart)= 0.00021328 RMS(Int)= 0.09777817 Iteration 11 RMS(Cart)= 0.00021250 RMS(Int)= 0.09759905 Iteration 12 RMS(Cart)= 0.00021173 RMS(Int)= 0.09742052 Iteration 13 RMS(Cart)= 0.00021097 RMS(Int)= 0.09724259 Iteration 14 RMS(Cart)= 0.00021023 RMS(Int)= 0.09706525 Iteration 15 RMS(Cart)= 0.00020949 RMS(Int)= 0.09688848 Iteration 16 RMS(Cart)= 0.00020830 RMS(Int)= 0.09671266 Iteration 17 RMS(Cart)= 0.00020707 RMS(Int)= 0.09653784 Iteration 18 RMS(Cart)= 0.00020586 RMS(Int)= 0.09636398 Iteration 19 RMS(Cart)= 0.00020467 RMS(Int)= 0.09619108 Iteration 20 RMS(Cart)= 0.00020350 RMS(Int)= 0.09601913 Iteration 21 RMS(Cart)= 0.00020234 RMS(Int)= 0.09584812 Iteration 22 RMS(Cart)= 0.00020119 RMS(Int)= 0.09567802 Iteration 23 RMS(Cart)= 0.00020006 RMS(Int)= 0.09550883 Iteration 24 RMS(Cart)= 0.00019895 RMS(Int)= 0.09534054 Iteration 25 RMS(Cart)= 0.00019785 RMS(Int)= 0.09517313 Iteration 26 RMS(Cart)= 0.00019668 RMS(Int)= 0.09500667 Iteration 27 RMS(Cart)= 0.00019544 RMS(Int)= 0.09484122 Iteration 28 RMS(Cart)= 0.00019421 RMS(Int)= 0.09467676 Iteration 29 RMS(Cart)= 0.00019300 RMS(Int)= 0.09451328 Iteration 30 RMS(Cart)= 0.00019181 RMS(Int)= 0.09435077 Iteration 31 RMS(Cart)= 0.00019063 RMS(Int)= 0.09418922 Iteration 32 RMS(Cart)= 0.00018947 RMS(Int)= 0.09402861 Iteration 33 RMS(Cart)= 0.00018833 RMS(Int)= 0.09386892 Iteration 34 RMS(Cart)= 0.00018720 RMS(Int)= 0.09371015 Iteration 35 RMS(Cart)= 0.00018609 RMS(Int)= 0.09355229 Iteration 36 RMS(Cart)= 0.00018499 RMS(Int)= 0.09339532 Iteration 37 RMS(Cart)= 0.00018391 RMS(Int)= 0.09323923 Iteration 38 RMS(Cart)= 0.00018284 RMS(Int)= 0.09308400 Iteration 39 RMS(Cart)= 0.00018178 RMS(Int)= 0.09292963 Iteration 40 RMS(Cart)= 0.00018074 RMS(Int)= 0.09277611 Iteration 41 RMS(Cart)= 0.00017971 RMS(Int)= 0.09262343 Iteration 42 RMS(Cart)= 0.00017870 RMS(Int)= 0.09247157 Iteration 43 RMS(Cart)= 0.00017770 RMS(Int)= 0.09232052 Iteration 44 RMS(Cart)= 0.00017671 RMS(Int)= 0.09217027 Iteration 45 RMS(Cart)= 0.00017574 RMS(Int)= 0.09202082 Iteration 46 RMS(Cart)= 0.00017478 RMS(Int)= 0.09187215 Iteration 47 RMS(Cart)= 0.00017383 RMS(Int)= 0.09172425 Iteration 48 RMS(Cart)= 0.00017289 RMS(Int)= 0.09157711 Iteration 49 RMS(Cart)= 0.00017196 RMS(Int)= 0.09143073 Iteration 50 RMS(Cart)= 0.00017105 RMS(Int)= 0.09128509 Iteration 51 RMS(Cart)= 0.00017015 RMS(Int)= 0.09114019 Iteration 52 RMS(Cart)= 0.00016926 RMS(Int)= 0.09099601 Iteration 53 RMS(Cart)= 0.00016838 RMS(Int)= 0.09085255 Iteration 54 RMS(Cart)= 0.00016751 RMS(Int)= 0.09070980 Iteration 55 RMS(Cart)= 0.00016665 RMS(Int)= 0.09056775 Iteration 56 RMS(Cart)= 0.00016580 RMS(Int)= 0.09042638 Iteration 57 RMS(Cart)= 0.00016496 RMS(Int)= 0.09028570 Iteration 58 RMS(Cart)= 0.00016414 RMS(Int)= 0.09014570 Iteration 59 RMS(Cart)= 0.00016332 RMS(Int)= 0.09000636 Iteration 60 RMS(Cart)= 0.00016251 RMS(Int)= 0.08986767 Iteration 61 RMS(Cart)= 0.00016172 RMS(Int)= 0.08972964 Iteration 62 RMS(Cart)= 0.00016093 RMS(Int)= 0.08959225 Iteration 63 RMS(Cart)= 0.00016015 RMS(Int)= 0.08945550 Iteration 64 RMS(Cart)= 0.00015938 RMS(Int)= 0.08931937 Iteration 65 RMS(Cart)= 0.00015862 RMS(Int)= 0.08918387 Iteration 66 RMS(Cart)= 0.00015787 RMS(Int)= 0.08904897 Iteration 67 RMS(Cart)= 0.00015713 RMS(Int)= 0.08891468 Iteration 68 RMS(Cart)= 0.00015639 RMS(Int)= 0.08878100 Iteration 69 RMS(Cart)= 0.00015567 RMS(Int)= 0.08864790 Iteration 70 RMS(Cart)= 0.00015495 RMS(Int)= 0.08851539 Iteration 71 RMS(Cart)= 0.00015424 RMS(Int)= 0.08838345 Iteration 72 RMS(Cart)= 0.00015354 RMS(Int)= 0.08825209 Iteration 73 RMS(Cart)= 0.00015285 RMS(Int)= 0.08812129 Iteration 74 RMS(Cart)= 0.00015217 RMS(Int)= 0.08799105 Iteration 75 RMS(Cart)= 0.00015149 RMS(Int)= 0.08786137 Iteration 76 RMS(Cart)= 0.00015082 RMS(Int)= 0.08773223 Iteration 77 RMS(Cart)= 0.00015016 RMS(Int)= 0.08760363 Iteration 78 RMS(Cart)= 0.00014943 RMS(Int)= 0.08747563 Iteration 79 RMS(Cart)= 0.00014859 RMS(Int)= 0.08734832 Iteration 80 RMS(Cart)= 0.00014776 RMS(Int)= 0.08722170 Iteration 81 RMS(Cart)= 0.00014694 RMS(Int)= 0.08709574 Iteration 82 RMS(Cart)= 0.00014614 RMS(Int)= 0.08697046 Iteration 83 RMS(Cart)= 0.00014534 RMS(Int)= 0.08684582 Iteration 84 RMS(Cart)= 0.00014449 RMS(Int)= 0.08672190 Iteration 85 RMS(Cart)= 0.00014331 RMS(Int)= 0.08659895 Iteration 86 RMS(Cart)= 0.00014216 RMS(Int)= 0.08647698 Iteration 87 RMS(Cart)= 0.00014102 RMS(Int)= 0.08635596 Iteration 88 RMS(Cart)= 0.00013989 RMS(Int)= 0.08623589 Iteration 89 RMS(Cart)= 0.00013879 RMS(Int)= 0.08611674 Iteration 90 RMS(Cart)= 0.00013769 RMS(Int)= 0.08599851 Iteration 91 RMS(Cart)= 0.00013662 RMS(Int)= 0.08588118 Iteration 92 RMS(Cart)= 0.00013555 RMS(Int)= 0.08576475 Iteration 93 RMS(Cart)= 0.00013451 RMS(Int)= 0.08564919 Iteration 94 RMS(Cart)= 0.00013347 RMS(Int)= 0.08553450 Iteration 95 RMS(Cart)= 0.00013246 RMS(Int)= 0.08542066 Iteration 96 RMS(Cart)= 0.00013107 RMS(Int)= 0.08530799 Iteration 97 RMS(Cart)= 0.00012970 RMS(Int)= 0.08519646 Iteration 98 RMS(Cart)= 0.00012835 RMS(Int)= 0.08508608 Iteration 99 RMS(Cart)= 0.00012702 RMS(Int)= 0.08497681 Iteration100 RMS(Cart)= 0.00012571 RMS(Int)= 0.08486864 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00918181 RMS(Int)= 0.09467369 Iteration 2 RMS(Cart)= 0.00018450 RMS(Int)= 0.09451863 Iteration 3 RMS(Cart)= 0.00018332 RMS(Int)= 0.09436453 Iteration 4 RMS(Cart)= 0.00018216 RMS(Int)= 0.09421136 Iteration 5 RMS(Cart)= 0.00018101 RMS(Int)= 0.09405912 Iteration 6 RMS(Cart)= 0.00017988 RMS(Int)= 0.09390779 Iteration 7 RMS(Cart)= 0.00017877 RMS(Int)= 0.09375736 Iteration 8 RMS(Cart)= 0.00017767 RMS(Int)= 0.09360782 Iteration 9 RMS(Cart)= 0.00017658 RMS(Int)= 0.09345916 Iteration 10 RMS(Cart)= 0.00017551 RMS(Int)= 0.09331137 Iteration 11 RMS(Cart)= 0.00017445 RMS(Int)= 0.09316443 Iteration 12 RMS(Cart)= 0.00017341 RMS(Int)= 0.09301834 Iteration 13 RMS(Cart)= 0.00017238 RMS(Int)= 0.09287308 Iteration 14 RMS(Cart)= 0.00017136 RMS(Int)= 0.09272864 Iteration 15 RMS(Cart)= 0.00017036 RMS(Int)= 0.09258502 Iteration 16 RMS(Cart)= 0.00016936 RMS(Int)= 0.09244219 Iteration 17 RMS(Cart)= 0.00016839 RMS(Int)= 0.09230016 Iteration 18 RMS(Cart)= 0.00016742 RMS(Int)= 0.09215891 Iteration 19 RMS(Cart)= 0.00016647 RMS(Int)= 0.09201843 Iteration 20 RMS(Cart)= 0.00016553 RMS(Int)= 0.09187871 Iteration 21 RMS(Cart)= 0.00016460 RMS(Int)= 0.09173975 Iteration 22 RMS(Cart)= 0.00016368 RMS(Int)= 0.09160153 Iteration 23 RMS(Cart)= 0.00016277 RMS(Int)= 0.09146404 Iteration 24 RMS(Cart)= 0.00016188 RMS(Int)= 0.09132728 Iteration 25 RMS(Cart)= 0.00016099 RMS(Int)= 0.09119124 Iteration 26 RMS(Cart)= 0.00016012 RMS(Int)= 0.09105590 Iteration 27 RMS(Cart)= 0.00015926 RMS(Int)= 0.09092127 Iteration 28 RMS(Cart)= 0.00015840 RMS(Int)= 0.09078732 Iteration 29 RMS(Cart)= 0.00015756 RMS(Int)= 0.09065406 Iteration 30 RMS(Cart)= 0.00015673 RMS(Int)= 0.09052147 Iteration 31 RMS(Cart)= 0.00015591 RMS(Int)= 0.09038954 Iteration 32 RMS(Cart)= 0.00015510 RMS(Int)= 0.09025828 Iteration 33 RMS(Cart)= 0.00015430 RMS(Int)= 0.09012767 Iteration 34 RMS(Cart)= 0.00015350 RMS(Int)= 0.08999770 Iteration 35 RMS(Cart)= 0.00015272 RMS(Int)= 0.08986836 Iteration 36 RMS(Cart)= 0.00015194 RMS(Int)= 0.08973966 Iteration 37 RMS(Cart)= 0.00015118 RMS(Int)= 0.08961158 Iteration 38 RMS(Cart)= 0.00015042 RMS(Int)= 0.08948411 Iteration 39 RMS(Cart)= 0.00014968 RMS(Int)= 0.08935724 Iteration 40 RMS(Cart)= 0.00014894 RMS(Int)= 0.08923098 Iteration 41 RMS(Cart)= 0.00014821 RMS(Int)= 0.08910531 Iteration 42 RMS(Cart)= 0.00014748 RMS(Int)= 0.08898023 Iteration 43 RMS(Cart)= 0.00014677 RMS(Int)= 0.08885573 Iteration 44 RMS(Cart)= 0.00014588 RMS(Int)= 0.08873195 Iteration 45 RMS(Cart)= 0.00014498 RMS(Int)= 0.08860892 Iteration 46 RMS(Cart)= 0.00014409 RMS(Int)= 0.08848661 Iteration 47 RMS(Cart)= 0.00014321 RMS(Int)= 0.08836502 Iteration 48 RMS(Cart)= 0.00014234 RMS(Int)= 0.08824413 Iteration 49 RMS(Cart)= 0.00014149 RMS(Int)= 0.08812395 Iteration 50 RMS(Cart)= 0.00014064 RMS(Int)= 0.08800446 Iteration 51 RMS(Cart)= 0.00013981 RMS(Int)= 0.08788565 Iteration 52 RMS(Cart)= 0.00013899 RMS(Int)= 0.08776752 Iteration 53 RMS(Cart)= 0.00013817 RMS(Int)= 0.08765005 Iteration 54 RMS(Cart)= 0.00013737 RMS(Int)= 0.08753324 Iteration 55 RMS(Cart)= 0.00013658 RMS(Int)= 0.08741709 Iteration 56 RMS(Cart)= 0.00013579 RMS(Int)= 0.08730157 Iteration 57 RMS(Cart)= 0.00013502 RMS(Int)= 0.08718669 Iteration 58 RMS(Cart)= 0.00013425 RMS(Int)= 0.08707244 Iteration 59 RMS(Cart)= 0.00013350 RMS(Int)= 0.08695881 Iteration 60 RMS(Cart)= 0.00013275 RMS(Int)= 0.08684579 Iteration 61 RMS(Cart)= 0.00013201 RMS(Int)= 0.08673337 Iteration 62 RMS(Cart)= 0.00013128 RMS(Int)= 0.08662156 Iteration 63 RMS(Cart)= 0.00013056 RMS(Int)= 0.08651033 Iteration 64 RMS(Cart)= 0.00012985 RMS(Int)= 0.08639969 Iteration 65 RMS(Cart)= 0.00012915 RMS(Int)= 0.08628963 Iteration 66 RMS(Cart)= 0.00012845 RMS(Int)= 0.08618014 Iteration 67 RMS(Cart)= 0.00012776 RMS(Int)= 0.08607121 Iteration 68 RMS(Cart)= 0.00012708 RMS(Int)= 0.08596285 Iteration 69 RMS(Cart)= 0.00012641 RMS(Int)= 0.08585503 Iteration 70 RMS(Cart)= 0.00012575 RMS(Int)= 0.08574776 Iteration 71 RMS(Cart)= 0.00012509 RMS(Int)= 0.08564103 Iteration 72 RMS(Cart)= 0.00012444 RMS(Int)= 0.08553483 Iteration 73 RMS(Cart)= 0.00012380 RMS(Int)= 0.08542916 Iteration 74 RMS(Cart)= 0.00012317 RMS(Int)= 0.08532401 Iteration 75 RMS(Cart)= 0.00012254 RMS(Int)= 0.08521938 Iteration 76 RMS(Cart)= 0.00012192 RMS(Int)= 0.08511526 Iteration 77 RMS(Cart)= 0.00012131 RMS(Int)= 0.08501164 Iteration 78 RMS(Cart)= 0.00012070 RMS(Int)= 0.08490852 Iteration 79 RMS(Cart)= 0.00012010 RMS(Int)= 0.08480590 Iteration 80 RMS(Cart)= 0.00011951 RMS(Int)= 0.08470376 Iteration 81 RMS(Cart)= 0.00011892 RMS(Int)= 0.08460210 Iteration 82 RMS(Cart)= 0.00011834 RMS(Int)= 0.08450093 Iteration 83 RMS(Cart)= 0.00011777 RMS(Int)= 0.08440022 Iteration 84 RMS(Cart)= 0.00011720 RMS(Int)= 0.08429999 Iteration 85 RMS(Cart)= 0.00011664 RMS(Int)= 0.08420021 Iteration 86 RMS(Cart)= 0.00011608 RMS(Int)= 0.08410089 Iteration 87 RMS(Cart)= 0.00011553 RMS(Int)= 0.08400203 Iteration 88 RMS(Cart)= 0.00011499 RMS(Int)= 0.08390361 Iteration 89 RMS(Cart)= 0.00011445 RMS(Int)= 0.08380564 Iteration 90 RMS(Cart)= 0.00011392 RMS(Int)= 0.08370811 Iteration 91 RMS(Cart)= 0.00011339 RMS(Int)= 0.08361101 Iteration 92 RMS(Cart)= 0.00011287 RMS(Int)= 0.08351434 Iteration 93 RMS(Cart)= 0.00011236 RMS(Int)= 0.08341809 Iteration 94 RMS(Cart)= 0.00011185 RMS(Int)= 0.08332227 Iteration 95 RMS(Cart)= 0.00011134 RMS(Int)= 0.08322686 Iteration 96 RMS(Cart)= 0.00011084 RMS(Int)= 0.08313186 Iteration 97 RMS(Cart)= 0.00011035 RMS(Int)= 0.08303727 Iteration 98 RMS(Cart)= 0.00010986 RMS(Int)= 0.08294309 Iteration 99 RMS(Cart)= 0.00010938 RMS(Int)= 0.08284930 Iteration100 RMS(Cart)= 0.00010890 RMS(Int)= 0.08275591 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 9.45D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00904890 RMS(Int)= 0.09009521 Iteration 2 RMS(Cart)= 0.00014875 RMS(Int)= 0.08997041 Iteration 3 RMS(Cart)= 0.00014774 RMS(Int)= 0.08984643 Iteration 4 RMS(Cart)= 0.00014674 RMS(Int)= 0.08972327 Iteration 5 RMS(Cart)= 0.00014576 RMS(Int)= 0.08960090 Iteration 6 RMS(Cart)= 0.00014478 RMS(Int)= 0.08947932 Iteration 7 RMS(Cart)= 0.00014382 RMS(Int)= 0.08935852 Iteration 8 RMS(Cart)= 0.00014287 RMS(Int)= 0.08923849 Iteration 9 RMS(Cart)= 0.00014194 RMS(Int)= 0.08911922 Iteration 10 RMS(Cart)= 0.00014101 RMS(Int)= 0.08900070 Iteration 11 RMS(Cart)= 0.00014010 RMS(Int)= 0.08888292 Iteration 12 RMS(Cart)= 0.00013920 RMS(Int)= 0.08876588 Iteration 13 RMS(Cart)= 0.00013831 RMS(Int)= 0.08864955 Iteration 14 RMS(Cart)= 0.00013744 RMS(Int)= 0.08853394 Iteration 15 RMS(Cart)= 0.00013657 RMS(Int)= 0.08841903 Iteration 16 RMS(Cart)= 0.00013571 RMS(Int)= 0.08830482 Iteration 17 RMS(Cart)= 0.00013487 RMS(Int)= 0.08819130 Iteration 18 RMS(Cart)= 0.00013403 RMS(Int)= 0.08807845 Iteration 19 RMS(Cart)= 0.00013321 RMS(Int)= 0.08796628 Iteration 20 RMS(Cart)= 0.00013240 RMS(Int)= 0.08785477 Iteration 21 RMS(Cart)= 0.00013159 RMS(Int)= 0.08774391 Iteration 22 RMS(Cart)= 0.00013080 RMS(Int)= 0.08763370 Iteration 23 RMS(Cart)= 0.00013001 RMS(Int)= 0.08752413 Iteration 24 RMS(Cart)= 0.00012924 RMS(Int)= 0.08741519 Iteration 25 RMS(Cart)= 0.00012847 RMS(Int)= 0.08730687 Iteration 26 RMS(Cart)= 0.00012771 RMS(Int)= 0.08719917 Iteration 27 RMS(Cart)= 0.00012696 RMS(Int)= 0.08709208 Iteration 28 RMS(Cart)= 0.00012622 RMS(Int)= 0.08698560 Iteration 29 RMS(Cart)= 0.00012549 RMS(Int)= 0.08687971 Iteration 30 RMS(Cart)= 0.00012477 RMS(Int)= 0.08677440 Iteration 31 RMS(Cart)= 0.00012406 RMS(Int)= 0.08666968 Iteration 32 RMS(Cart)= 0.00012335 RMS(Int)= 0.08656554 Iteration 33 RMS(Cart)= 0.00012266 RMS(Int)= 0.08646196 Iteration 34 RMS(Cart)= 0.00012197 RMS(Int)= 0.08635895 Iteration 35 RMS(Cart)= 0.00012129 RMS(Int)= 0.08625649 Iteration 36 RMS(Cart)= 0.00012061 RMS(Int)= 0.08615458 Iteration 37 RMS(Cart)= 0.00011995 RMS(Int)= 0.08605321 Iteration 38 RMS(Cart)= 0.00011929 RMS(Int)= 0.08595239 Iteration 39 RMS(Cart)= 0.00011864 RMS(Int)= 0.08585209 Iteration 40 RMS(Cart)= 0.00011799 RMS(Int)= 0.08575232 Iteration 41 RMS(Cart)= 0.00011736 RMS(Int)= 0.08565307 Iteration 42 RMS(Cart)= 0.00011673 RMS(Int)= 0.08555433 Iteration 43 RMS(Cart)= 0.00011611 RMS(Int)= 0.08545610 Iteration 44 RMS(Cart)= 0.00011549 RMS(Int)= 0.08535838 Iteration 45 RMS(Cart)= 0.00011488 RMS(Int)= 0.08526115 Iteration 46 RMS(Cart)= 0.00011428 RMS(Int)= 0.08516442 Iteration 47 RMS(Cart)= 0.00011368 RMS(Int)= 0.08506817 Iteration 48 RMS(Cart)= 0.00011309 RMS(Int)= 0.08497240 Iteration 49 RMS(Cart)= 0.00011251 RMS(Int)= 0.08487711 Iteration 50 RMS(Cart)= 0.00011194 RMS(Int)= 0.08478229 Iteration 51 RMS(Cart)= 0.00011137 RMS(Int)= 0.08468794 Iteration 52 RMS(Cart)= 0.00011080 RMS(Int)= 0.08459405 Iteration 53 RMS(Cart)= 0.00011024 RMS(Int)= 0.08450062 Iteration 54 RMS(Cart)= 0.00010969 RMS(Int)= 0.08440764 Iteration 55 RMS(Cart)= 0.00010914 RMS(Int)= 0.08431510 Iteration 56 RMS(Cart)= 0.00010860 RMS(Int)= 0.08422301 Iteration 57 RMS(Cart)= 0.00010807 RMS(Int)= 0.08413136 Iteration 58 RMS(Cart)= 0.00010754 RMS(Int)= 0.08404014 Iteration 59 RMS(Cart)= 0.00010702 RMS(Int)= 0.08394935 Iteration 60 RMS(Cart)= 0.00010650 RMS(Int)= 0.08385899 Iteration 61 RMS(Cart)= 0.00010598 RMS(Int)= 0.08376904 Iteration 62 RMS(Cart)= 0.00010548 RMS(Int)= 0.08367951 Iteration 63 RMS(Cart)= 0.00010497 RMS(Int)= 0.08359040 Iteration 64 RMS(Cart)= 0.00010448 RMS(Int)= 0.08350169 Iteration 65 RMS(Cart)= 0.00010398 RMS(Int)= 0.08341338 Iteration 66 RMS(Cart)= 0.00010350 RMS(Int)= 0.08332548 Iteration 67 RMS(Cart)= 0.00010301 RMS(Int)= 0.08323797 Iteration 68 RMS(Cart)= 0.00010254 RMS(Int)= 0.08315085 Iteration 69 RMS(Cart)= 0.00010206 RMS(Int)= 0.08306412 Iteration 70 RMS(Cart)= 0.00010159 RMS(Int)= 0.08297777 Iteration 71 RMS(Cart)= 0.00010113 RMS(Int)= 0.08289181 Iteration 72 RMS(Cart)= 0.00010067 RMS(Int)= 0.08280622 Iteration 73 RMS(Cart)= 0.00010022 RMS(Int)= 0.08272101 Iteration 74 RMS(Cart)= 0.00009977 RMS(Int)= 0.08263616 Iteration 75 RMS(Cart)= 0.00009932 RMS(Int)= 0.08255168 Iteration 76 RMS(Cart)= 0.00009888 RMS(Int)= 0.08246756 Iteration 77 RMS(Cart)= 0.00009844 RMS(Int)= 0.08238380 Iteration 78 RMS(Cart)= 0.00009801 RMS(Int)= 0.08230040 Iteration 79 RMS(Cart)= 0.00009758 RMS(Int)= 0.08221735 Iteration 80 RMS(Cart)= 0.00009716 RMS(Int)= 0.08213464 Iteration 81 RMS(Cart)= 0.00009674 RMS(Int)= 0.08205229 Iteration 82 RMS(Cart)= 0.00009632 RMS(Int)= 0.08197027 Iteration 83 RMS(Cart)= 0.00009591 RMS(Int)= 0.08188859 Iteration 84 RMS(Cart)= 0.00009550 RMS(Int)= 0.08180725 Iteration 85 RMS(Cart)= 0.00009510 RMS(Int)= 0.08172624 Iteration 86 RMS(Cart)= 0.00009470 RMS(Int)= 0.08164556 Iteration 87 RMS(Cart)= 0.00009430 RMS(Int)= 0.08156521 Iteration 88 RMS(Cart)= 0.00009391 RMS(Int)= 0.08148518 Iteration 89 RMS(Cart)= 0.00009352 RMS(Int)= 0.08140547 Iteration 90 RMS(Cart)= 0.00009313 RMS(Int)= 0.08132608 Iteration 91 RMS(Cart)= 0.00009275 RMS(Int)= 0.08124700 Iteration 92 RMS(Cart)= 0.00009237 RMS(Int)= 0.08116823 Iteration 93 RMS(Cart)= 0.00009200 RMS(Int)= 0.08108978 Iteration 94 RMS(Cart)= 0.00009162 RMS(Int)= 0.08101162 Iteration 95 RMS(Cart)= 0.00009126 RMS(Int)= 0.08093378 Iteration 96 RMS(Cart)= 0.00009089 RMS(Int)= 0.08085623 Iteration 97 RMS(Cart)= 0.00009053 RMS(Int)= 0.08077898 Iteration 98 RMS(Cart)= 0.00009017 RMS(Int)= 0.08070202 Iteration 99 RMS(Cart)= 0.00008982 RMS(Int)= 0.08062536 Iteration100 RMS(Cart)= 0.00008946 RMS(Int)= 0.08054899 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 8.39D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00884297 RMS(Int)= 0.08575456 Iteration 2 RMS(Cart)= 0.00011394 RMS(Int)= 0.08565921 Iteration 3 RMS(Cart)= 0.00011331 RMS(Int)= 0.08556437 Iteration 4 RMS(Cart)= 0.00011268 RMS(Int)= 0.08547004 Iteration 5 RMS(Cart)= 0.00011206 RMS(Int)= 0.08537622 Iteration 6 RMS(Cart)= 0.00011144 RMS(Int)= 0.08528290 Iteration 7 RMS(Cart)= 0.00011083 RMS(Int)= 0.08519006 Iteration 8 RMS(Cart)= 0.00011023 RMS(Int)= 0.08509772 Iteration 9 RMS(Cart)= 0.00010964 RMS(Int)= 0.08500586 Iteration 10 RMS(Cart)= 0.00010905 RMS(Int)= 0.08491447 Iteration 11 RMS(Cart)= 0.00010847 RMS(Int)= 0.08482356 Iteration 12 RMS(Cart)= 0.00010789 RMS(Int)= 0.08473311 Iteration 13 RMS(Cart)= 0.00010732 RMS(Int)= 0.08464313 Iteration 14 RMS(Cart)= 0.00010676 RMS(Int)= 0.08455360 Iteration 15 RMS(Cart)= 0.00010620 RMS(Int)= 0.08446453 Iteration 16 RMS(Cart)= 0.00010565 RMS(Int)= 0.08437591 Iteration 17 RMS(Cart)= 0.00010510 RMS(Int)= 0.08428773 Iteration 18 RMS(Cart)= 0.00010456 RMS(Int)= 0.08419998 Iteration 19 RMS(Cart)= 0.00010403 RMS(Int)= 0.08411268 Iteration 20 RMS(Cart)= 0.00010350 RMS(Int)= 0.08402580 Iteration 21 RMS(Cart)= 0.00010297 RMS(Int)= 0.08393935 Iteration 22 RMS(Cart)= 0.00010245 RMS(Int)= 0.08385332 Iteration 23 RMS(Cart)= 0.00010194 RMS(Int)= 0.08376770 Iteration 24 RMS(Cart)= 0.00010143 RMS(Int)= 0.08368250 Iteration 25 RMS(Cart)= 0.00010093 RMS(Int)= 0.08359771 Iteration 26 RMS(Cart)= 0.00010043 RMS(Int)= 0.08351333 Iteration 27 RMS(Cart)= 0.00009994 RMS(Int)= 0.08342934 Iteration 28 RMS(Cart)= 0.00009945 RMS(Int)= 0.08334575 Iteration 29 RMS(Cart)= 0.00009897 RMS(Int)= 0.08326255 Iteration 30 RMS(Cart)= 0.00009849 RMS(Int)= 0.08317975 Iteration 31 RMS(Cart)= 0.00009802 RMS(Int)= 0.08309733 Iteration 32 RMS(Cart)= 0.00009755 RMS(Int)= 0.08301528 Iteration 33 RMS(Cart)= 0.00009708 RMS(Int)= 0.08293362 Iteration 34 RMS(Cart)= 0.00009663 RMS(Int)= 0.08285233 Iteration 35 RMS(Cart)= 0.00009617 RMS(Int)= 0.08277142 Iteration 36 RMS(Cart)= 0.00009572 RMS(Int)= 0.08269086 Iteration 37 RMS(Cart)= 0.00009527 RMS(Int)= 0.08261068 Iteration 38 RMS(Cart)= 0.00009483 RMS(Int)= 0.08253085 Iteration 39 RMS(Cart)= 0.00009439 RMS(Int)= 0.08245138 Iteration 40 RMS(Cart)= 0.00009396 RMS(Int)= 0.08237226 Iteration 41 RMS(Cart)= 0.00009353 RMS(Int)= 0.08229349 Iteration 42 RMS(Cart)= 0.00009311 RMS(Int)= 0.08221507 Iteration 43 RMS(Cart)= 0.00009268 RMS(Int)= 0.08213699 Iteration 44 RMS(Cart)= 0.00009227 RMS(Int)= 0.08205925 Iteration 45 RMS(Cart)= 0.00009185 RMS(Int)= 0.08198185 Iteration 46 RMS(Cart)= 0.00009144 RMS(Int)= 0.08190479 Iteration 47 RMS(Cart)= 0.00009087 RMS(Int)= 0.08182819 Iteration 48 RMS(Cart)= 0.00009028 RMS(Int)= 0.08175208 Iteration 49 RMS(Cart)= 0.00008970 RMS(Int)= 0.08167645 Iteration 50 RMS(Cart)= 0.00008913 RMS(Int)= 0.08160129 Iteration 51 RMS(Cart)= 0.00008856 RMS(Int)= 0.08152660 Iteration 52 RMS(Cart)= 0.00008800 RMS(Int)= 0.08145238 Iteration 53 RMS(Cart)= 0.00008744 RMS(Int)= 0.08137861 Iteration 54 RMS(Cart)= 0.00008689 RMS(Int)= 0.08130529 Iteration 55 RMS(Cart)= 0.00008635 RMS(Int)= 0.08123242 Iteration 56 RMS(Cart)= 0.00008581 RMS(Int)= 0.08116000 Iteration 57 RMS(Cart)= 0.00008528 RMS(Int)= 0.08108802 Iteration 58 RMS(Cart)= 0.00008476 RMS(Int)= 0.08101646 Iteration 59 RMS(Cart)= 0.00008424 RMS(Int)= 0.08094534 Iteration 60 RMS(Cart)= 0.00008372 RMS(Int)= 0.08087465 Iteration 61 RMS(Cart)= 0.00008321 RMS(Int)= 0.08080437 Iteration 62 RMS(Cart)= 0.00008271 RMS(Int)= 0.08073452 Iteration 63 RMS(Cart)= 0.00008221 RMS(Int)= 0.08066507 Iteration 64 RMS(Cart)= 0.00008171 RMS(Int)= 0.08059603 Iteration 65 RMS(Cart)= 0.00008123 RMS(Int)= 0.08052740 Iteration 66 RMS(Cart)= 0.00008074 RMS(Int)= 0.08045917 Iteration 67 RMS(Cart)= 0.00008026 RMS(Int)= 0.08039133 Iteration 68 RMS(Cart)= 0.00007979 RMS(Int)= 0.08032388 Iteration 69 RMS(Cart)= 0.00007932 RMS(Int)= 0.08025683 Iteration 70 RMS(Cart)= 0.00007886 RMS(Int)= 0.08019015 Iteration 71 RMS(Cart)= 0.00007840 RMS(Int)= 0.08012386 Iteration 72 RMS(Cart)= 0.00007794 RMS(Int)= 0.08005794 Iteration 73 RMS(Cart)= 0.00007749 RMS(Int)= 0.07999240 Iteration 74 RMS(Cart)= 0.00007704 RMS(Int)= 0.07992722 Iteration 75 RMS(Cart)= 0.00007660 RMS(Int)= 0.07986241 Iteration 76 RMS(Cart)= 0.00007617 RMS(Int)= 0.07979797 Iteration 77 RMS(Cart)= 0.00007573 RMS(Int)= 0.07973388 Iteration 78 RMS(Cart)= 0.00007530 RMS(Int)= 0.07967015 Iteration 79 RMS(Cart)= 0.00007488 RMS(Int)= 0.07960676 Iteration 80 RMS(Cart)= 0.00007446 RMS(Int)= 0.07954373 Iteration 81 RMS(Cart)= 0.00007404 RMS(Int)= 0.07948104 Iteration 82 RMS(Cart)= 0.00007363 RMS(Int)= 0.07941869 Iteration 83 RMS(Cart)= 0.00007322 RMS(Int)= 0.07935669 Iteration 84 RMS(Cart)= 0.00007282 RMS(Int)= 0.07929501 Iteration 85 RMS(Cart)= 0.00007242 RMS(Int)= 0.07923367 Iteration 86 RMS(Cart)= 0.00007202 RMS(Int)= 0.07917266 Iteration 87 RMS(Cart)= 0.00007163 RMS(Int)= 0.07911197 Iteration 88 RMS(Cart)= 0.00007124 RMS(Int)= 0.07905161 Iteration 89 RMS(Cart)= 0.00007085 RMS(Int)= 0.07899157 Iteration 90 RMS(Cart)= 0.00007047 RMS(Int)= 0.07893184 Iteration 91 RMS(Cart)= 0.00007009 RMS(Int)= 0.07887243 Iteration 92 RMS(Cart)= 0.00006972 RMS(Int)= 0.07881332 Iteration 93 RMS(Cart)= 0.00006935 RMS(Int)= 0.07875453 Iteration 94 RMS(Cart)= 0.00006898 RMS(Int)= 0.07869604 Iteration 95 RMS(Cart)= 0.00006862 RMS(Int)= 0.07863786 Iteration 96 RMS(Cart)= 0.00006825 RMS(Int)= 0.07857997 Iteration 97 RMS(Cart)= 0.00006790 RMS(Int)= 0.07852239 Iteration 98 RMS(Cart)= 0.00006754 RMS(Int)= 0.07846509 Iteration 99 RMS(Cart)= 0.00006719 RMS(Int)= 0.07840809 Iteration100 RMS(Cart)= 0.00006684 RMS(Int)= 0.07835138 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 7.37D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00859816 RMS(Int)= 0.08165278 Iteration 2 RMS(Cart)= 0.00007676 RMS(Int)= 0.08158886 Iteration 3 RMS(Cart)= 0.00007630 RMS(Int)= 0.08152531 Iteration 4 RMS(Cart)= 0.00007585 RMS(Int)= 0.08146213 Iteration 5 RMS(Cart)= 0.00007540 RMS(Int)= 0.08139932 Iteration 6 RMS(Cart)= 0.00007495 RMS(Int)= 0.08133688 Iteration 7 RMS(Cart)= 0.00007451 RMS(Int)= 0.08127480 Iteration 8 RMS(Cart)= 0.00007407 RMS(Int)= 0.08121307 Iteration 9 RMS(Cart)= 0.00007364 RMS(Int)= 0.08115170 Iteration 10 RMS(Cart)= 0.00007321 RMS(Int)= 0.08109068 Iteration 11 RMS(Cart)= 0.00007278 RMS(Int)= 0.08103001 Iteration 12 RMS(Cart)= 0.00007236 RMS(Int)= 0.08096968 Iteration 13 RMS(Cart)= 0.00007195 RMS(Int)= 0.08090969 Iteration 14 RMS(Cart)= 0.00007153 RMS(Int)= 0.08085004 Iteration 15 RMS(Cart)= 0.00007112 RMS(Int)= 0.08079072 Iteration 16 RMS(Cart)= 0.00007072 RMS(Int)= 0.08073174 Iteration 17 RMS(Cart)= 0.00007032 RMS(Int)= 0.08067308 Iteration 18 RMS(Cart)= 0.00006992 RMS(Int)= 0.08061475 Iteration 19 RMS(Cart)= 0.00006953 RMS(Int)= 0.08055674 Iteration 20 RMS(Cart)= 0.00006914 RMS(Int)= 0.08049905 Iteration 21 RMS(Cart)= 0.00006875 RMS(Int)= 0.08044168 Iteration 22 RMS(Cart)= 0.00006837 RMS(Int)= 0.08038462 Iteration 23 RMS(Cart)= 0.00006799 RMS(Int)= 0.08032787 Iteration 24 RMS(Cart)= 0.00006761 RMS(Int)= 0.08027143 Iteration 25 RMS(Cart)= 0.00006724 RMS(Int)= 0.08021529 Iteration 26 RMS(Cart)= 0.00006687 RMS(Int)= 0.08015945 Iteration 27 RMS(Cart)= 0.00006651 RMS(Int)= 0.08010392 Iteration 28 RMS(Cart)= 0.00006615 RMS(Int)= 0.08004868 Iteration 29 RMS(Cart)= 0.00006579 RMS(Int)= 0.07999373 Iteration 30 RMS(Cart)= 0.00006543 RMS(Int)= 0.07993908 Iteration 31 RMS(Cart)= 0.00006508 RMS(Int)= 0.07988471 Iteration 32 RMS(Cart)= 0.00006473 RMS(Int)= 0.07983063 Iteration 33 RMS(Cart)= 0.00006439 RMS(Int)= 0.07977684 Iteration 34 RMS(Cart)= 0.00006404 RMS(Int)= 0.07972332 Iteration 35 RMS(Cart)= 0.00006370 RMS(Int)= 0.07967008 Iteration 36 RMS(Cart)= 0.00006337 RMS(Int)= 0.07961712 Iteration 37 RMS(Cart)= 0.00006303 RMS(Int)= 0.07956444 Iteration 38 RMS(Cart)= 0.00006270 RMS(Int)= 0.07951202 Iteration 39 RMS(Cart)= 0.00006237 RMS(Int)= 0.07945988 Iteration 40 RMS(Cart)= 0.00006205 RMS(Int)= 0.07940800 Iteration 41 RMS(Cart)= 0.00006173 RMS(Int)= 0.07935638 Iteration 42 RMS(Cart)= 0.00006141 RMS(Int)= 0.07930503 Iteration 43 RMS(Cart)= 0.00006109 RMS(Int)= 0.07925394 Iteration 44 RMS(Cart)= 0.00006078 RMS(Int)= 0.07920310 Iteration 45 RMS(Cart)= 0.00006046 RMS(Int)= 0.07915252 Iteration 46 RMS(Cart)= 0.00006016 RMS(Int)= 0.07910220 Iteration 47 RMS(Cart)= 0.00005985 RMS(Int)= 0.07905212 Iteration 48 RMS(Cart)= 0.00005955 RMS(Int)= 0.07900230 Iteration 49 RMS(Cart)= 0.00005925 RMS(Int)= 0.07895272 Iteration 50 RMS(Cart)= 0.00005895 RMS(Int)= 0.07890339 Iteration 51 RMS(Cart)= 0.00005865 RMS(Int)= 0.07885430 Iteration 52 RMS(Cart)= 0.00005836 RMS(Int)= 0.07880545 Iteration 53 RMS(Cart)= 0.00005807 RMS(Int)= 0.07875684 Iteration 54 RMS(Cart)= 0.00005778 RMS(Int)= 0.07870846 Iteration 55 RMS(Cart)= 0.00005749 RMS(Int)= 0.07866033 Iteration 56 RMS(Cart)= 0.00005721 RMS(Int)= 0.07861242 Iteration 57 RMS(Cart)= 0.00005693 RMS(Int)= 0.07856475 Iteration 58 RMS(Cart)= 0.00005665 RMS(Int)= 0.07851730 Iteration 59 RMS(Cart)= 0.00005637 RMS(Int)= 0.07847009 Iteration 60 RMS(Cart)= 0.00005610 RMS(Int)= 0.07842310 Iteration 61 RMS(Cart)= 0.00005583 RMS(Int)= 0.07837633 Iteration 62 RMS(Cart)= 0.00005556 RMS(Int)= 0.07832978 Iteration 63 RMS(Cart)= 0.00005529 RMS(Int)= 0.07828346 Iteration 64 RMS(Cart)= 0.00005502 RMS(Int)= 0.07823735 Iteration 65 RMS(Cart)= 0.00005476 RMS(Int)= 0.07819146 Iteration 66 RMS(Cart)= 0.00005450 RMS(Int)= 0.07814579 Iteration 67 RMS(Cart)= 0.00005424 RMS(Int)= 0.07810033 Iteration 68 RMS(Cart)= 0.00005398 RMS(Int)= 0.07805508 Iteration 69 RMS(Cart)= 0.00005373 RMS(Int)= 0.07801004 Iteration 70 RMS(Cart)= 0.00005348 RMS(Int)= 0.07796521 Iteration 71 RMS(Cart)= 0.00005322 RMS(Int)= 0.07792058 Iteration 72 RMS(Cart)= 0.00005298 RMS(Int)= 0.07787616 Iteration 73 RMS(Cart)= 0.00005273 RMS(Int)= 0.07783195 Iteration 74 RMS(Cart)= 0.00005248 RMS(Int)= 0.07778793 Iteration 75 RMS(Cart)= 0.00005224 RMS(Int)= 0.07774412 Iteration 76 RMS(Cart)= 0.00005200 RMS(Int)= 0.07770051 Iteration 77 RMS(Cart)= 0.00005176 RMS(Int)= 0.07765709 Iteration 78 RMS(Cart)= 0.00005152 RMS(Int)= 0.07761387 Iteration 79 RMS(Cart)= 0.00005129 RMS(Int)= 0.07757084 Iteration 80 RMS(Cart)= 0.00005105 RMS(Int)= 0.07752801 Iteration 81 RMS(Cart)= 0.00005082 RMS(Int)= 0.07748537 Iteration 82 RMS(Cart)= 0.00005059 RMS(Int)= 0.07744292 Iteration 83 RMS(Cart)= 0.00005036 RMS(Int)= 0.07740065 Iteration 84 RMS(Cart)= 0.00005013 RMS(Int)= 0.07735858 Iteration 85 RMS(Cart)= 0.00004991 RMS(Int)= 0.07731669 Iteration 86 RMS(Cart)= 0.00004969 RMS(Int)= 0.07727498 Iteration 87 RMS(Cart)= 0.00004946 RMS(Int)= 0.07723346 Iteration 88 RMS(Cart)= 0.00004924 RMS(Int)= 0.07719212 Iteration 89 RMS(Cart)= 0.00004902 RMS(Int)= 0.07715096 Iteration 90 RMS(Cart)= 0.00004881 RMS(Int)= 0.07710998 Iteration 91 RMS(Cart)= 0.00004859 RMS(Int)= 0.07706917 Iteration 92 RMS(Cart)= 0.00004838 RMS(Int)= 0.07702854 Iteration 93 RMS(Cart)= 0.00004817 RMS(Int)= 0.07698809 Iteration 94 RMS(Cart)= 0.00004796 RMS(Int)= 0.07694781 Iteration 95 RMS(Cart)= 0.00004775 RMS(Int)= 0.07690771 Iteration 96 RMS(Cart)= 0.00004754 RMS(Int)= 0.07686777 Iteration 97 RMS(Cart)= 0.00004733 RMS(Int)= 0.07682801 Iteration 98 RMS(Cart)= 0.00004713 RMS(Int)= 0.07678841 Iteration 99 RMS(Cart)= 0.00004693 RMS(Int)= 0.07674898 Iteration100 RMS(Cart)= 0.00004673 RMS(Int)= 0.07670972 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00831385 RMS(Int)= 0.07783985 Iteration 2 RMS(Cart)= 0.00004469 RMS(Int)= 0.07780295 Iteration 3 RMS(Cart)= 0.00004439 RMS(Int)= 0.07776630 Iteration 4 RMS(Cart)= 0.00004410 RMS(Int)= 0.07772989 Iteration 5 RMS(Cart)= 0.00004381 RMS(Int)= 0.07769372 Iteration 6 RMS(Cart)= 0.00004352 RMS(Int)= 0.07765778 Iteration 7 RMS(Cart)= 0.00004324 RMS(Int)= 0.07762208 Iteration 8 RMS(Cart)= 0.00004296 RMS(Int)= 0.07758660 Iteration 9 RMS(Cart)= 0.00004268 RMS(Int)= 0.07755136 Iteration 10 RMS(Cart)= 0.00004240 RMS(Int)= 0.07751634 Iteration 11 RMS(Cart)= 0.00004213 RMS(Int)= 0.07748155 Iteration 12 RMS(Cart)= 0.00004185 RMS(Int)= 0.07744698 Iteration 13 RMS(Cart)= 0.00004158 RMS(Int)= 0.07741263 Iteration 14 RMS(Cart)= 0.00004132 RMS(Int)= 0.07737850 Iteration 15 RMS(Cart)= 0.00004105 RMS(Int)= 0.07734459 Iteration 16 RMS(Cart)= 0.00004079 RMS(Int)= 0.07731089 Iteration 17 RMS(Cart)= 0.00004053 RMS(Int)= 0.07727741 Iteration 18 RMS(Cart)= 0.00004027 RMS(Int)= 0.07724414 Iteration 19 RMS(Cart)= 0.00004002 RMS(Int)= 0.07721107 Iteration 20 RMS(Cart)= 0.00003976 RMS(Int)= 0.07717822 Iteration 21 RMS(Cart)= 0.00003951 RMS(Int)= 0.07714557 Iteration 22 RMS(Cart)= 0.00003926 RMS(Int)= 0.07711313 Iteration 23 RMS(Cart)= 0.00003901 RMS(Int)= 0.07708089 Iteration 24 RMS(Cart)= 0.00003877 RMS(Int)= 0.07704885 Iteration 25 RMS(Cart)= 0.00003853 RMS(Int)= 0.07701700 Iteration 26 RMS(Cart)= 0.00003829 RMS(Int)= 0.07698536 Iteration 27 RMS(Cart)= 0.00003805 RMS(Int)= 0.07695391 Iteration 28 RMS(Cart)= 0.00003781 RMS(Int)= 0.07692266 Iteration 29 RMS(Cart)= 0.00003758 RMS(Int)= 0.07689160 Iteration 30 RMS(Cart)= 0.00003735 RMS(Int)= 0.07686072 Iteration 31 RMS(Cart)= 0.00003711 RMS(Int)= 0.07683004 Iteration 32 RMS(Cart)= 0.00003689 RMS(Int)= 0.07679955 Iteration 33 RMS(Cart)= 0.00003666 RMS(Int)= 0.07676924 Iteration 34 RMS(Cart)= 0.00003643 RMS(Int)= 0.07673911 Iteration 35 RMS(Cart)= 0.00003621 RMS(Int)= 0.07670917 Iteration 36 RMS(Cart)= 0.00003599 RMS(Int)= 0.07667941 Iteration 37 RMS(Cart)= 0.00003577 RMS(Int)= 0.07664984 Iteration 38 RMS(Cart)= 0.00003555 RMS(Int)= 0.07662043 Iteration 39 RMS(Cart)= 0.00003534 RMS(Int)= 0.07659121 Iteration 40 RMS(Cart)= 0.00003512 RMS(Int)= 0.07656216 Iteration 41 RMS(Cart)= 0.00003491 RMS(Int)= 0.07653329 Iteration 42 RMS(Cart)= 0.00003470 RMS(Int)= 0.07650459 Iteration 43 RMS(Cart)= 0.00003449 RMS(Int)= 0.07647606 Iteration 44 RMS(Cart)= 0.00003429 RMS(Int)= 0.07644770 Iteration 45 RMS(Cart)= 0.00003408 RMS(Int)= 0.07641950 Iteration 46 RMS(Cart)= 0.00003388 RMS(Int)= 0.07639148 Iteration 47 RMS(Cart)= 0.00003368 RMS(Int)= 0.07636362 Iteration 48 RMS(Cart)= 0.00003348 RMS(Int)= 0.07633593 Iteration 49 RMS(Cart)= 0.00003328 RMS(Int)= 0.07630839 Iteration 50 RMS(Cart)= 0.00003308 RMS(Int)= 0.07628103 Iteration 51 RMS(Cart)= 0.00003289 RMS(Int)= 0.07625382 Iteration 52 RMS(Cart)= 0.00003269 RMS(Int)= 0.07622677 Iteration 53 RMS(Cart)= 0.00003250 RMS(Int)= 0.07619988 Iteration 54 RMS(Cart)= 0.00003231 RMS(Int)= 0.07617314 Iteration 55 RMS(Cart)= 0.00003212 RMS(Int)= 0.07614656 Iteration 56 RMS(Cart)= 0.00003193 RMS(Int)= 0.07612014 Iteration 57 RMS(Cart)= 0.00003174 RMS(Int)= 0.07609387 Iteration 58 RMS(Cart)= 0.00003156 RMS(Int)= 0.07606775 Iteration 59 RMS(Cart)= 0.00003138 RMS(Int)= 0.07604178 Iteration 60 RMS(Cart)= 0.00003119 RMS(Int)= 0.07601596 Iteration 61 RMS(Cart)= 0.00003101 RMS(Int)= 0.07599029 Iteration 62 RMS(Cart)= 0.00003083 RMS(Int)= 0.07596477 Iteration 63 RMS(Cart)= 0.00003066 RMS(Int)= 0.07593939 Iteration 64 RMS(Cart)= 0.00003048 RMS(Int)= 0.07591416 Iteration 65 RMS(Cart)= 0.00003031 RMS(Int)= 0.07588907 Iteration 66 RMS(Cart)= 0.00003013 RMS(Int)= 0.07586413 Iteration 67 RMS(Cart)= 0.00002996 RMS(Int)= 0.07583932 Iteration 68 RMS(Cart)= 0.00002979 RMS(Int)= 0.07581466 Iteration 69 RMS(Cart)= 0.00002962 RMS(Int)= 0.07579014 Iteration 70 RMS(Cart)= 0.00002945 RMS(Int)= 0.07576576 Iteration 71 RMS(Cart)= 0.00002928 RMS(Int)= 0.07574151 Iteration 72 RMS(Cart)= 0.00002912 RMS(Int)= 0.07571740 Iteration 73 RMS(Cart)= 0.00002895 RMS(Int)= 0.07569343 Iteration 74 RMS(Cart)= 0.00002879 RMS(Int)= 0.07566959 Iteration 75 RMS(Cart)= 0.00002863 RMS(Int)= 0.07564588 Iteration 76 RMS(Cart)= 0.00002847 RMS(Int)= 0.07562231 Iteration 77 RMS(Cart)= 0.00002831 RMS(Int)= 0.07559887 Iteration 78 RMS(Cart)= 0.00002815 RMS(Int)= 0.07557555 Iteration 79 RMS(Cart)= 0.00002799 RMS(Int)= 0.07555237 Iteration 80 RMS(Cart)= 0.00002783 RMS(Int)= 0.07552932 Iteration 81 RMS(Cart)= 0.00002768 RMS(Int)= 0.07550639 Iteration 82 RMS(Cart)= 0.00002752 RMS(Int)= 0.07548360 Iteration 83 RMS(Cart)= 0.00002737 RMS(Int)= 0.07546092 Iteration 84 RMS(Cart)= 0.00002722 RMS(Int)= 0.07543838 Iteration 85 RMS(Cart)= 0.00002707 RMS(Int)= 0.07541595 Iteration 86 RMS(Cart)= 0.00002692 RMS(Int)= 0.07539365 Iteration 87 RMS(Cart)= 0.00002677 RMS(Int)= 0.07537147 Iteration 88 RMS(Cart)= 0.00002662 RMS(Int)= 0.07534942 Iteration 89 RMS(Cart)= 0.00002648 RMS(Int)= 0.07532748 Iteration 90 RMS(Cart)= 0.00002633 RMS(Int)= 0.07530566 Iteration 91 RMS(Cart)= 0.00002619 RMS(Int)= 0.07528397 Iteration 92 RMS(Cart)= 0.00002604 RMS(Int)= 0.07526239 Iteration 93 RMS(Cart)= 0.00002590 RMS(Int)= 0.07524092 Iteration 94 RMS(Cart)= 0.00002576 RMS(Int)= 0.07521958 Iteration 95 RMS(Cart)= 0.00002562 RMS(Int)= 0.07519834 Iteration 96 RMS(Cart)= 0.00002548 RMS(Int)= 0.07517723 Iteration 97 RMS(Cart)= 0.00002534 RMS(Int)= 0.07515623 Iteration 98 RMS(Cart)= 0.00002521 RMS(Int)= 0.07513534 Iteration 99 RMS(Cart)= 0.00002507 RMS(Int)= 0.07511456 Iteration100 RMS(Cart)= 0.00002493 RMS(Int)= 0.07509389 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 5.05D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00807637 RMS(Int)= 0.07428668 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.07427798 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.07426932 Iteration 4 RMS(Cart)= 0.00001060 RMS(Int)= 0.07426069 Iteration 5 RMS(Cart)= 0.00001056 RMS(Int)= 0.07425210 Iteration 6 RMS(Cart)= 0.00001051 RMS(Int)= 0.07424355 Iteration 7 RMS(Cart)= 0.00001047 RMS(Int)= 0.07423503 Iteration 8 RMS(Cart)= 0.00001043 RMS(Int)= 0.07422655 Iteration 9 RMS(Cart)= 0.00001038 RMS(Int)= 0.07421810 Iteration 10 RMS(Cart)= 0.00001034 RMS(Int)= 0.07420969 Iteration 11 RMS(Cart)= 0.00001029 RMS(Int)= 0.07420131 Iteration 12 RMS(Cart)= 0.00001025 RMS(Int)= 0.07419297 Iteration 13 RMS(Cart)= 0.00001021 RMS(Int)= 0.07418466 Iteration 14 RMS(Cart)= 0.00001017 RMS(Int)= 0.07417639 Iteration 15 RMS(Cart)= 0.00001012 RMS(Int)= 0.07416815 Iteration 16 RMS(Cart)= 0.00001008 RMS(Int)= 0.07415995 Iteration 17 RMS(Cart)= 0.00001004 RMS(Int)= 0.07415178 Iteration 18 RMS(Cart)= 0.00001000 RMS(Int)= 0.07414364 Iteration 19 RMS(Cart)= 0.00000996 RMS(Int)= 0.07413554 Iteration 20 RMS(Cart)= 0.00000991 RMS(Int)= 0.07412747 Iteration 21 RMS(Cart)= 0.00000987 RMS(Int)= 0.07411944 Iteration 22 RMS(Cart)= 0.00000983 RMS(Int)= 0.07411144 Iteration 23 RMS(Cart)= 0.00000979 RMS(Int)= 0.07410347 Iteration 24 RMS(Cart)= 0.00000975 RMS(Int)= 0.07409553 Iteration 25 RMS(Cart)= 0.00000971 RMS(Int)= 0.07408763 Iteration 26 RMS(Cart)= 0.00000967 RMS(Int)= 0.07407976 Iteration 27 RMS(Cart)= 0.00000963 RMS(Int)= 0.07407192 Iteration 28 RMS(Cart)= 0.00000959 RMS(Int)= 0.07406412 Iteration 29 RMS(Cart)= 0.00000955 RMS(Int)= 0.07405634 Iteration 30 RMS(Cart)= 0.00000951 RMS(Int)= 0.07404860 Iteration 31 RMS(Cart)= 0.00000947 RMS(Int)= 0.07404089 Iteration 32 RMS(Cart)= 0.00000943 RMS(Int)= 0.07403322 Iteration 33 RMS(Cart)= 0.00000939 RMS(Int)= 0.07402557 Iteration 34 RMS(Cart)= 0.00000936 RMS(Int)= 0.07401796 Iteration 35 RMS(Cart)= 0.00000932 RMS(Int)= 0.07401037 Iteration 36 RMS(Cart)= 0.00000928 RMS(Int)= 0.07400282 Iteration 37 RMS(Cart)= 0.00000924 RMS(Int)= 0.07399530 Iteration 38 RMS(Cart)= 0.00000920 RMS(Int)= 0.07398781 Iteration 39 RMS(Cart)= 0.00000916 RMS(Int)= 0.07398035 Iteration 40 RMS(Cart)= 0.00000913 RMS(Int)= 0.07397292 Iteration 41 RMS(Cart)= 0.00000909 RMS(Int)= 0.07396552 Iteration 42 RMS(Cart)= 0.00000905 RMS(Int)= 0.07395815 Iteration 43 RMS(Cart)= 0.00000902 RMS(Int)= 0.07395081 Iteration 44 RMS(Cart)= 0.00000898 RMS(Int)= 0.07394351 Iteration 45 RMS(Cart)= 0.00000894 RMS(Int)= 0.07393623 Iteration 46 RMS(Cart)= 0.00000890 RMS(Int)= 0.07392898 Iteration 47 RMS(Cart)= 0.00000887 RMS(Int)= 0.07392176 Iteration 48 RMS(Cart)= 0.00000883 RMS(Int)= 0.07391457 Iteration 49 RMS(Cart)= 0.00000880 RMS(Int)= 0.07390741 Iteration 50 RMS(Cart)= 0.00000876 RMS(Int)= 0.07390028 Iteration 51 RMS(Cart)= 0.00000872 RMS(Int)= 0.07389317 Iteration 52 RMS(Cart)= 0.00000869 RMS(Int)= 0.07388610 Iteration 53 RMS(Cart)= 0.00000865 RMS(Int)= 0.07387905 Iteration 54 RMS(Cart)= 0.00000862 RMS(Int)= 0.07387204 Iteration 55 RMS(Cart)= 0.00000858 RMS(Int)= 0.07386505 Iteration 56 RMS(Cart)= 0.00000855 RMS(Int)= 0.07385809 Iteration 57 RMS(Cart)= 0.00000851 RMS(Int)= 0.07385116 Iteration 58 RMS(Cart)= 0.00000848 RMS(Int)= 0.07384426 Iteration 59 RMS(Cart)= 0.00000845 RMS(Int)= 0.07383738 Iteration 60 RMS(Cart)= 0.00000841 RMS(Int)= 0.07383053 Iteration 61 RMS(Cart)= 0.00000838 RMS(Int)= 0.07382371 Iteration 62 RMS(Cart)= 0.00000834 RMS(Int)= 0.07381692 Iteration 63 RMS(Cart)= 0.00000831 RMS(Int)= 0.07381015 Iteration 64 RMS(Cart)= 0.00000828 RMS(Int)= 0.07380342 Iteration 65 RMS(Cart)= 0.00000824 RMS(Int)= 0.07379671 Iteration 66 RMS(Cart)= 0.00000821 RMS(Int)= 0.07379002 Iteration 67 RMS(Cart)= 0.00000818 RMS(Int)= 0.07378337 Iteration 68 RMS(Cart)= 0.00000814 RMS(Int)= 0.07377674 Iteration 69 RMS(Cart)= 0.00000811 RMS(Int)= 0.07377013 Iteration 70 RMS(Cart)= 0.00000808 RMS(Int)= 0.07376356 Iteration 71 RMS(Cart)= 0.00000804 RMS(Int)= 0.07375701 Iteration 72 RMS(Cart)= 0.00000801 RMS(Int)= 0.07375048 Iteration 73 RMS(Cart)= 0.00000798 RMS(Int)= 0.07374398 Iteration 74 RMS(Cart)= 0.00000795 RMS(Int)= 0.07373751 Iteration 75 RMS(Cart)= 0.00000792 RMS(Int)= 0.07373107 Iteration 76 RMS(Cart)= 0.00000788 RMS(Int)= 0.07372465 Iteration 77 RMS(Cart)= 0.00000785 RMS(Int)= 0.07371825 Iteration 78 RMS(Cart)= 0.00000782 RMS(Int)= 0.07371188 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.07370554 Iteration 80 RMS(Cart)= 0.00000776 RMS(Int)= 0.07369922 Iteration 81 RMS(Cart)= 0.00000773 RMS(Int)= 0.07369293 Iteration 82 RMS(Cart)= 0.00000770 RMS(Int)= 0.07368666 Iteration 83 RMS(Cart)= 0.00000767 RMS(Int)= 0.07368042 Iteration 84 RMS(Cart)= 0.00000764 RMS(Int)= 0.07367420 Iteration 85 RMS(Cart)= 0.00000760 RMS(Int)= 0.07366801 Iteration 86 RMS(Cart)= 0.00000757 RMS(Int)= 0.07366184 Iteration 87 RMS(Cart)= 0.00000754 RMS(Int)= 0.07365569 Iteration 88 RMS(Cart)= 0.00000751 RMS(Int)= 0.07364958 Iteration 89 RMS(Cart)= 0.00000748 RMS(Int)= 0.07364348 Iteration 90 RMS(Cart)= 0.00000745 RMS(Int)= 0.07363741 Iteration 91 RMS(Cart)= 0.00000742 RMS(Int)= 0.07363136 Iteration 92 RMS(Cart)= 0.00000740 RMS(Int)= 0.07362534 Iteration 93 RMS(Cart)= 0.00000737 RMS(Int)= 0.07361934 Iteration 94 RMS(Cart)= 0.00000734 RMS(Int)= 0.07361337 Iteration 95 RMS(Cart)= 0.00000731 RMS(Int)= 0.07360741 Iteration 96 RMS(Cart)= 0.00000728 RMS(Int)= 0.07360149 Iteration 97 RMS(Cart)= 0.00000725 RMS(Int)= 0.07359558 Iteration 98 RMS(Cart)= 0.00000722 RMS(Int)= 0.07358970 Iteration 99 RMS(Cart)= 0.00000719 RMS(Int)= 0.07358384 Iteration100 RMS(Cart)= 0.00000716 RMS(Int)= 0.07357801 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05043662 RMS(Int)= 0.03935213 Iteration 2 RMS(Cart)= 0.00018020 RMS(Int)= 0.03919491 Iteration 3 RMS(Cart)= 0.00017814 RMS(Int)= 0.03903932 Iteration 4 RMS(Cart)= 0.00017613 RMS(Int)= 0.03888533 Iteration 5 RMS(Cart)= 0.00017416 RMS(Int)= 0.03873291 Iteration 6 RMS(Cart)= 0.00017224 RMS(Int)= 0.03858203 Iteration 7 RMS(Cart)= 0.00017035 RMS(Int)= 0.03843265 Iteration 8 RMS(Cart)= 0.00016851 RMS(Int)= 0.03828474 Iteration 9 RMS(Cart)= 0.00016670 RMS(Int)= 0.03813828 Iteration 10 RMS(Cart)= 0.00016493 RMS(Int)= 0.03799323 Iteration 11 RMS(Cart)= 0.00016320 RMS(Int)= 0.03784956 Iteration 12 RMS(Cart)= 0.00016150 RMS(Int)= 0.03770726 Iteration 13 RMS(Cart)= 0.00015984 RMS(Int)= 0.03756629 Iteration 14 RMS(Cart)= 0.00015821 RMS(Int)= 0.03742663 Iteration 15 RMS(Cart)= 0.00015661 RMS(Int)= 0.03728824 Iteration 16 RMS(Cart)= 0.00015504 RMS(Int)= 0.03715112 Iteration 17 RMS(Cart)= 0.00015351 RMS(Int)= 0.03701523 Iteration 18 RMS(Cart)= 0.00015200 RMS(Int)= 0.03688055 Iteration 19 RMS(Cart)= 0.00015052 RMS(Int)= 0.03674706 Iteration 20 RMS(Cart)= 0.00014907 RMS(Int)= 0.03661474 Iteration 21 RMS(Cart)= 0.00014765 RMS(Int)= 0.03648356 Iteration 22 RMS(Cart)= 0.00014625 RMS(Int)= 0.03635351 Iteration 23 RMS(Cart)= 0.00014488 RMS(Int)= 0.03622456 Iteration 24 RMS(Cart)= 0.00014353 RMS(Int)= 0.03609670 Iteration 25 RMS(Cart)= 0.00014221 RMS(Int)= 0.03596991 Iteration 26 RMS(Cart)= 0.00014091 RMS(Int)= 0.03584416 Iteration 27 RMS(Cart)= 0.00013964 RMS(Int)= 0.03571945 Iteration 28 RMS(Cart)= 0.00013838 RMS(Int)= 0.03559575 Iteration 29 RMS(Cart)= 0.00013715 RMS(Int)= 0.03547304 Iteration 30 RMS(Cart)= 0.00013594 RMS(Int)= 0.03535131 Iteration 31 RMS(Cart)= 0.00013476 RMS(Int)= 0.03523055 Iteration 32 RMS(Cart)= 0.00013359 RMS(Int)= 0.03511073 Iteration 33 RMS(Cart)= 0.00013244 RMS(Int)= 0.03499185 Iteration 34 RMS(Cart)= 0.00013131 RMS(Int)= 0.03487388 Iteration 35 RMS(Cart)= 0.00013020 RMS(Int)= 0.03475681 Iteration 36 RMS(Cart)= 0.00012911 RMS(Int)= 0.03464063 Iteration 37 RMS(Cart)= 0.00012804 RMS(Int)= 0.03452533 Iteration 38 RMS(Cart)= 0.00012698 RMS(Int)= 0.03441088 Iteration 39 RMS(Cart)= 0.00012594 RMS(Int)= 0.03429728 Iteration 40 RMS(Cart)= 0.00012492 RMS(Int)= 0.03418451 Iteration 41 RMS(Cart)= 0.00012392 RMS(Int)= 0.03407256 Iteration 42 RMS(Cart)= 0.00012293 RMS(Int)= 0.03396142 Iteration 43 RMS(Cart)= 0.00012195 RMS(Int)= 0.03385107 Iteration 44 RMS(Cart)= 0.00012100 RMS(Int)= 0.03374151 Iteration 45 RMS(Cart)= 0.00012005 RMS(Int)= 0.03363272 Iteration 46 RMS(Cart)= 0.00011912 RMS(Int)= 0.03352469 Iteration 47 RMS(Cart)= 0.00011821 RMS(Int)= 0.03341741 Iteration 48 RMS(Cart)= 0.00011731 RMS(Int)= 0.03331086 Iteration 49 RMS(Cart)= 0.00011642 RMS(Int)= 0.03320505 Iteration 50 RMS(Cart)= 0.00011555 RMS(Int)= 0.03309995 Iteration 51 RMS(Cart)= 0.00011469 RMS(Int)= 0.03299555 Iteration 52 RMS(Cart)= 0.00011384 RMS(Int)= 0.03289186 Iteration 53 RMS(Cart)= 0.00011300 RMS(Int)= 0.03278885 Iteration 54 RMS(Cart)= 0.00011218 RMS(Int)= 0.03268652 Iteration 55 RMS(Cart)= 0.00011137 RMS(Int)= 0.03258485 Iteration 56 RMS(Cart)= 0.00011057 RMS(Int)= 0.03248384 Iteration 57 RMS(Cart)= 0.00010978 RMS(Int)= 0.03238349 Iteration 58 RMS(Cart)= 0.00010901 RMS(Int)= 0.03228377 Iteration 59 RMS(Cart)= 0.00010824 RMS(Int)= 0.03218469 Iteration 60 RMS(Cart)= 0.00010749 RMS(Int)= 0.03208622 Iteration 61 RMS(Cart)= 0.00010674 RMS(Int)= 0.03198838 Iteration 62 RMS(Cart)= 0.00010601 RMS(Int)= 0.03189114 Iteration 63 RMS(Cart)= 0.00010529 RMS(Int)= 0.03179450 Iteration 64 RMS(Cart)= 0.00010457 RMS(Int)= 0.03169845 Iteration 65 RMS(Cart)= 0.00010387 RMS(Int)= 0.03160298 Iteration 66 RMS(Cart)= 0.00010317 RMS(Int)= 0.03150809 Iteration 67 RMS(Cart)= 0.00010249 RMS(Int)= 0.03141377 Iteration 68 RMS(Cart)= 0.00010181 RMS(Int)= 0.03132001 Iteration 69 RMS(Cart)= 0.00010115 RMS(Int)= 0.03122680 Iteration 70 RMS(Cart)= 0.00010049 RMS(Int)= 0.03113414 Iteration 71 RMS(Cart)= 0.00009984 RMS(Int)= 0.03104201 Iteration 72 RMS(Cart)= 0.00009920 RMS(Int)= 0.03095043 Iteration 73 RMS(Cart)= 0.00009857 RMS(Int)= 0.03085937 Iteration 74 RMS(Cart)= 0.00009795 RMS(Int)= 0.03076882 Iteration 75 RMS(Cart)= 0.00009733 RMS(Int)= 0.03067880 Iteration 76 RMS(Cart)= 0.00009672 RMS(Int)= 0.03058928 Iteration 77 RMS(Cart)= 0.00009612 RMS(Int)= 0.03050026 Iteration 78 RMS(Cart)= 0.00009553 RMS(Int)= 0.03041174 Iteration 79 RMS(Cart)= 0.00009495 RMS(Int)= 0.03032370 Iteration 80 RMS(Cart)= 0.00009437 RMS(Int)= 0.03023615 Iteration 81 RMS(Cart)= 0.00009380 RMS(Int)= 0.03014908 Iteration 82 RMS(Cart)= 0.00009324 RMS(Int)= 0.03006248 Iteration 83 RMS(Cart)= 0.00009268 RMS(Int)= 0.02997635 Iteration 84 RMS(Cart)= 0.00009213 RMS(Int)= 0.02989067 Iteration 85 RMS(Cart)= 0.00009159 RMS(Int)= 0.02980546 Iteration 86 RMS(Cart)= 0.00009105 RMS(Int)= 0.02972069 Iteration 87 RMS(Cart)= 0.00009052 RMS(Int)= 0.02963637 Iteration 88 RMS(Cart)= 0.00009000 RMS(Int)= 0.02955249 Iteration 89 RMS(Cart)= 0.00008948 RMS(Int)= 0.02946905 Iteration 90 RMS(Cart)= 0.00008897 RMS(Int)= 0.02938604 Iteration 91 RMS(Cart)= 0.00008847 RMS(Int)= 0.02930345 Iteration 92 RMS(Cart)= 0.00008797 RMS(Int)= 0.02922128 Iteration 93 RMS(Cart)= 0.00008748 RMS(Int)= 0.02913953 Iteration 94 RMS(Cart)= 0.00008699 RMS(Int)= 0.02905819 Iteration 95 RMS(Cart)= 0.00008651 RMS(Int)= 0.02897726 Iteration 96 RMS(Cart)= 0.00008603 RMS(Int)= 0.02889674 Iteration 97 RMS(Cart)= 0.00008556 RMS(Int)= 0.02881661 Iteration 98 RMS(Cart)= 0.00008510 RMS(Int)= 0.02873687 Iteration 99 RMS(Cart)= 0.00008464 RMS(Int)= 0.02865753 Iteration100 RMS(Cart)= 0.00008418 RMS(Int)= 0.02857857 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07340320 RMS(Int)= 0.02551774 Iteration 2 RMS(Cart)= 0.01849028 RMS(Int)= 0.00789719 Iteration 3 RMS(Cart)= 0.00435726 RMS(Int)= 0.00429816 Iteration 4 RMS(Cart)= 0.00044044 RMS(Int)= 0.00425586 Iteration 5 RMS(Cart)= 0.00000427 RMS(Int)= 0.00425585 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00425585 ITry= 9 IFail=0 DXMaxC= 4.33D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72257 0.00865 -0.02292 -0.02752 -0.03736 2.68521 R2 2.60660 0.00339 -0.00419 0.00562 -0.00351 2.60309 R3 2.80074 0.00982 0.01659 -0.05251 0.00271 2.80345 R4 2.60427 0.00641 -0.01132 0.00848 -0.01001 2.59426 R5 2.85727 0.02636 0.06705 -0.02977 0.05856 2.91583 R6 2.66285 0.00062 0.00873 0.00131 0.00943 2.67228 R7 2.06956 -0.00261 -0.00496 -0.00266 -0.00549 2.06407 R8 2.61888 0.00265 -0.00985 0.01182 -0.00668 2.61220 R9 2.07182 -0.00283 -0.00555 -0.00403 -0.00636 2.06546 R10 2.66204 0.00074 0.00752 0.00138 0.00816 2.67020 R11 2.07294 -0.00289 -0.00405 -0.00409 -0.00487 2.06808 R12 2.06905 -0.00278 -0.00550 -0.00327 -0.00616 2.06290 R13 2.10295 0.01073 0.03132 -0.01397 0.02852 2.13147 R14 3.02429 0.11330 0.30398 -0.04733 0.29993 3.32422 R15 2.23795 0.00658 -0.01468 -0.01313 -0.01730 2.22065 R16 3.00062 0.10268 0.29655 -0.03554 0.29572 3.29634 R17 2.09052 -0.00076 -0.00269 -0.01454 -0.00559 2.08493 R18 2.54424 -0.04043 -0.32053 -0.24222 -0.36898 2.17526 R19 2.99038 0.03465 0.09914 -0.09036 0.08107 3.07145 R20 2.77153 0.07168 0.15945 -0.05189 0.14907 2.92060 A1 2.09988 -0.00103 -0.00099 0.00656 0.00243 2.10231 A2 1.90763 0.01444 0.03497 -0.00342 0.02531 1.93294 A3 2.27545 -0.01346 -0.03423 -0.00360 -0.02888 2.24657 A4 2.09717 -0.00355 0.00077 0.00725 0.00385 2.10102 A5 1.91516 0.01608 0.04012 -0.00454 0.03140 1.94656 A6 2.27077 -0.01254 -0.04099 -0.00268 -0.03553 2.23524 A7 2.07715 0.00232 0.00758 -0.00715 0.00458 2.08174 A8 2.11249 -0.00018 -0.00351 0.00763 -0.00122 2.11127 A9 2.09353 -0.00214 -0.00409 -0.00053 -0.00344 2.09008 A10 2.10808 0.00023 -0.00763 -0.00054 -0.00807 2.10002 A11 2.08147 -0.00067 0.00334 -0.00279 0.00294 2.08442 A12 2.09363 0.00044 0.00429 0.00333 0.00512 2.09875 A13 2.10919 -0.00024 -0.00537 -0.00049 -0.00590 2.10329 A14 2.09291 0.00060 0.00295 0.00304 0.00375 2.09666 A15 2.08107 -0.00037 0.00240 -0.00258 0.00208 2.08315 A16 2.07476 0.00221 0.00550 -0.00586 0.00265 2.07741 A17 2.11183 -0.00092 -0.00395 0.00437 -0.00225 2.10959 A18 2.09658 -0.00129 -0.00156 0.00146 -0.00045 2.09613 A19 2.15542 -0.00022 -0.01332 0.01890 -0.01141 2.14401 A20 1.93901 0.00278 0.04751 0.01219 0.05380 1.99281 A21 1.79873 -0.00097 -0.00788 0.00212 -0.00999 1.78874 A22 2.18854 -0.00293 -0.03421 -0.03236 -0.04269 2.14586 A23 1.23600 0.00466 0.00417 0.03398 0.01134 1.24734 A24 1.73666 0.01141 -0.00953 0.01366 -0.00733 1.72932 A25 1.91821 -0.00116 0.02673 0.00032 0.03140 1.94961 A26 1.61972 0.04878 0.05907 0.14678 0.08391 1.70362 A27 1.53490 0.01821 -0.08732 0.03190 -0.08862 1.44629 A28 2.74398 -0.04711 -0.08346 -0.14390 -0.11404 2.62994 A29 1.52966 0.00574 0.14307 0.07471 0.16817 1.69783 A30 1.59682 -0.00748 -0.10101 -0.05272 -0.09276 1.50406 A31 1.74434 -0.03245 -0.14972 -0.00573 -0.14331 1.60103 A32 1.51580 -0.06507 0.06519 -0.14656 0.03524 1.55103 A33 2.75661 0.08929 0.11850 0.19963 0.15553 2.91214 A34 3.01681 0.10339 0.08797 0.16229 0.11373 3.13054 A35 1.70367 -0.04376 0.07160 -0.14540 0.02922 1.73288 A36 1.31362 0.14704 0.01693 0.30793 0.08426 1.39788 D1 0.01504 0.00457 0.01271 0.01600 0.01662 0.03166 D2 -3.13889 0.00331 -0.00144 0.01779 0.00227 -3.13661 D3 -3.10637 0.00703 0.03670 0.03746 0.04769 -3.05868 D4 0.02289 0.00577 0.02255 0.03925 0.03334 0.05623 D5 -0.00326 -0.00244 -0.00066 -0.00617 -0.00222 -0.00548 D6 -3.13968 -0.00081 0.00369 0.00004 0.00387 -3.13581 D7 3.11333 -0.00507 -0.03039 -0.03271 -0.03866 3.07467 D8 -0.02310 -0.00345 -0.02604 -0.02651 -0.03256 -0.05566 D9 3.13342 0.00758 -0.02115 0.02281 -0.01886 3.11456 D10 -0.02909 -0.01078 -0.02258 -0.04126 -0.03124 -0.06033 D11 1.81630 0.00260 -0.02028 -0.02061 -0.02550 1.79079 D12 0.01470 0.01012 0.00604 0.04697 0.01490 0.02960 D13 3.13537 -0.00824 0.00461 -0.01710 0.00252 3.13789 D14 -1.30242 0.00514 0.00692 0.00355 0.00826 -1.29417 D15 -0.01603 -0.00371 -0.01538 -0.01446 -0.01889 -0.03493 D16 3.13228 -0.00192 -0.00935 -0.00626 -0.01073 3.12155 D17 3.14074 -0.00240 0.00202 -0.01667 -0.00254 3.13819 D18 0.00587 -0.00061 0.00804 -0.00848 0.00562 0.01149 D19 -0.00826 0.00182 -0.01420 -0.02302 -0.02329 -0.03155 D20 3.10085 0.00634 0.00282 0.01178 0.01228 3.11313 D21 1.50574 0.01465 0.10587 0.06816 0.12122 1.62696 D22 3.11939 0.00051 -0.03018 -0.02091 -0.03859 3.08081 D23 -0.05468 0.00503 -0.01317 0.01389 -0.00301 -0.05770 D24 -1.64979 0.01334 0.08988 0.07027 0.10592 -1.54387 D25 0.00578 0.00085 0.00640 0.00372 0.00710 0.01288 D26 -3.13484 0.00121 0.00693 0.00602 0.00828 -3.12656 D27 3.14072 -0.00091 0.00045 -0.00436 -0.00096 3.13977 D28 0.00010 -0.00056 0.00097 -0.00205 0.00022 0.00032 D29 0.00601 0.00132 0.00569 0.00594 0.00712 0.01313 D30 3.14127 0.00016 -0.00065 0.00123 -0.00044 3.14083 D31 -3.13656 0.00096 0.00516 0.00362 0.00593 -3.13063 D32 -0.00130 -0.00020 -0.00118 -0.00109 -0.00163 -0.00293 D33 -0.00709 -0.00047 -0.00842 -0.00459 -0.00949 -0.01658 D34 3.12938 -0.00208 -0.01273 -0.01073 -0.01554 3.11384 D35 3.14079 0.00068 -0.00213 0.00007 -0.00199 3.13880 D36 -0.00592 -0.00093 -0.00644 -0.00607 -0.00805 -0.01397 D37 0.02218 0.01051 0.01176 0.02514 0.01347 0.03565 D38 -3.08019 -0.02411 -0.01405 -0.03144 -0.02222 -3.10241 D39 -2.46075 0.02998 -0.06528 -0.00764 -0.07049 -2.53124 D40 -3.14082 -0.00823 0.01063 -0.03965 0.00153 -3.13928 D41 0.04000 -0.04285 -0.01518 -0.09622 -0.03416 0.00585 D42 0.65944 0.01124 -0.06641 -0.07242 -0.08243 0.57702 D43 -1.86397 0.00550 0.01045 0.01280 0.01173 -1.85224 D44 1.31684 -0.02913 -0.01536 -0.04377 -0.02396 1.29289 D45 1.93629 0.02497 -0.06659 -0.01997 -0.07223 1.86406 D46 -0.00832 -0.00719 0.00179 -0.00134 0.00560 -0.00272 D47 2.81323 0.01324 -0.00829 0.05028 0.00001 2.81324 D48 2.89925 0.04074 0.09739 0.13084 0.11402 3.01327 D49 -3.06604 -0.02850 -0.07229 -0.12078 -0.08453 3.13262 D50 -0.24450 -0.00807 -0.08236 -0.06916 -0.09012 -0.33461 D51 -0.15847 0.01943 0.02332 0.01140 0.02389 -0.13458 D52 -1.52599 -0.02875 0.04748 -0.06256 0.03649 -1.48950 D53 1.29555 -0.00832 0.03741 -0.01093 0.03090 1.32646 D54 1.38158 0.01918 0.14308 0.06962 0.14491 1.52649 Item Value Threshold Converged? Maximum Force 0.147042 0.000450 NO RMS Force 0.029626 0.000300 NO Maximum Displacement 0.432941 0.001800 NO RMS Displacement 0.087534 0.001200 NO Predicted change in Energy=-6.971903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.971882 -1.346644 -0.052666 2 6 0 -2.551282 -1.344718 -0.084225 3 6 0 -1.857223 -0.161523 -0.029677 4 6 0 -2.571831 1.057913 0.015264 5 6 0 -3.954141 1.056982 0.019701 6 6 0 -4.670764 -0.160579 -0.004556 7 6 0 -4.494727 -2.734260 -0.008009 8 6 0 -1.984262 -2.778529 -0.143355 9 1 0 -0.765039 -0.149885 -0.034535 10 1 0 -2.021755 2.001948 0.044439 11 1 0 -4.504004 2.002525 0.055258 12 1 0 -5.761974 -0.154258 0.025318 13 1 0 -5.596013 -2.971501 0.047702 14 16 0 -3.252166 -3.975830 -0.102805 15 1 0 -4.793696 -2.856894 1.121803 16 8 0 -4.422147 -5.103616 -0.071667 17 8 0 -2.407544 -5.242619 -0.368284 18 1 0 -0.914901 -2.510971 -0.189621 19 1 0 -2.002544 -2.585129 -1.277944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420952 0.000000 3 C 2.424216 1.372823 0.000000 4 C 2.783281 2.404778 1.414110 0.000000 5 C 2.404781 2.783340 2.425749 1.382318 0.000000 6 C 1.377498 2.429143 2.813653 2.427063 1.413008 7 C 1.483522 2.390316 3.684544 4.251899 3.829689 8 C 2.451358 1.542991 2.622552 3.884415 4.314876 9 H 3.422924 2.149596 1.092257 2.173879 3.410256 10 H 3.876273 3.390742 2.170984 1.092995 2.151206 11 H 3.392895 3.877708 3.419907 2.151089 1.094379 12 H 2.152276 3.426038 3.905145 3.412693 2.176096 13 H 2.299573 3.454593 4.677661 5.038145 4.350311 14 S 2.726376 2.722927 4.062038 5.080882 5.083009 15 H 2.082213 2.961351 4.148952 4.635388 4.151856 16 O 3.783905 4.198762 5.568203 6.433946 6.179025 17 O 4.210154 3.910879 5.122015 6.314333 6.498267 18 H 3.274072 2.012212 2.536426 3.940092 4.691597 19 H 2.629343 1.806847 2.730047 3.907458 4.331003 6 7 8 9 10 6 C 0.000000 7 C 2.579697 0.000000 8 C 3.753694 2.514500 0.000000 9 H 3.905855 4.537650 2.899675 0.000000 10 H 3.419967 5.343220 4.784311 2.493182 0.000000 11 H 2.170347 4.737216 5.408052 4.315182 2.482273 12 H 1.091638 2.874619 4.602864 4.997296 4.317271 13 H 2.959747 1.127927 3.621946 5.595230 6.124584 14 S 4.071635 1.759102 1.744350 4.563805 6.104869 15 H 2.924707 1.175116 3.082156 4.989499 5.696729 16 O 4.949740 2.371322 3.369637 6.157538 7.500960 17 O 5.575087 3.282986 2.510279 5.361450 7.266562 18 H 4.434535 3.591378 1.103296 2.370915 4.652563 19 H 3.823527 2.801062 1.151100 3.001316 4.773923 11 12 13 14 15 11 H 0.000000 12 H 2.497018 0.000000 13 H 5.092493 2.822216 0.000000 14 S 6.110058 4.573835 2.554398 0.000000 15 H 4.983512 3.073123 1.345563 2.264508 0.000000 16 O 7.107746 5.128419 2.436827 1.625339 2.571027 17 O 7.554247 6.107253 3.936669 1.545516 3.688600 18 H 5.771765 5.393924 4.709695 2.759739 4.109081 19 H 5.392708 4.662718 3.849629 2.208292 3.690958 16 17 18 19 16 O 0.000000 17 O 2.041061 0.000000 18 H 4.363084 3.117981 0.000000 19 H 3.694910 2.837914 1.540427 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822289 0.698544 0.054038 2 6 0 -0.852352 -0.719859 -0.025547 3 6 0 -2.050695 -1.386152 -0.093895 4 6 0 -3.256019 -0.648499 -0.041275 5 6 0 -3.226854 0.729619 0.062374 6 6 0 -1.994693 1.420174 0.101135 7 6 0 0.573581 1.198343 0.003193 8 6 0 0.570680 -1.315367 -0.059786 9 1 0 -2.084590 -2.474935 -0.174070 10 1 0 -4.211598 -1.177565 -0.081223 11 1 0 -4.161565 1.297421 0.102136 12 1 0 -1.979578 2.510281 0.156920 13 1 0 0.831445 2.296167 0.025732 14 16 0 1.791806 -0.069862 -0.041794 15 1 0 0.665509 1.583215 -1.103296 16 8 0 2.941765 1.078543 -0.019716 17 8 0 3.048953 -0.955341 0.113541 18 1 0 0.282870 -2.380083 -0.088207 19 1 0 0.414708 -1.383136 1.078683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8658556 0.6220882 0.5143710 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 336.6688234781 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002540 0.000148 -0.002992 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158698234342 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0047 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 -0.001679640 -0.016421163 -0.012193071 2 6 -0.017062951 -0.015198990 0.032831147 3 6 0.009921804 0.010432910 -0.001231943 4 6 0.008099451 -0.001040586 -0.001263030 5 6 -0.008524973 0.000256448 0.001048963 6 6 -0.006890076 0.006584650 -0.000067684 7 6 0.000219799 0.021774031 0.064498996 8 6 -0.018558309 0.079560497 -0.056851788 9 1 -0.001180027 0.001205918 0.000908172 10 1 -0.000101216 -0.001855747 0.000132268 11 1 0.000346097 -0.002111544 -0.000258520 12 1 0.001350590 0.000650465 -0.000881524 13 1 0.002370928 -0.002308682 -0.035367885 14 16 -0.037412053 -0.181875483 -0.019617615 15 1 0.001672313 0.002233259 0.002560796 16 8 -0.004816358 0.084188787 0.021423172 17 8 0.045976665 0.075371259 -0.000951308 18 1 0.010374200 -0.038949766 0.027542457 19 1 0.015893757 -0.022496266 -0.022261604 ------------------------------------------------------------------- Cartesian Forces: Max 0.181875483 RMS 0.035580619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096289788 RMS 0.017306524 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= -8.31D-02 DEPred=-6.97D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 1.4270D+00 2.3236D+00 Trust test= 1.19D+00 RLast= 7.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01638 0.01673 0.01976 0.02085 0.02127 Eigenvalues --- 0.02134 0.02189 0.02224 0.02241 0.04195 Eigenvalues --- 0.04749 0.05386 0.05533 0.05610 0.07977 Eigenvalues --- 0.08356 0.10383 0.10520 0.15018 0.15604 Eigenvalues --- 0.15998 0.15998 0.16000 0.16002 0.16019 Eigenvalues --- 0.20122 0.21999 0.22541 0.23815 0.24038 Eigenvalues --- 0.24561 0.25941 0.33013 0.33131 0.33653 Eigenvalues --- 0.33703 0.33752 0.33805 0.33880 0.35138 Eigenvalues --- 0.35489 0.38624 0.41914 0.43712 0.46182 Eigenvalues --- 0.47605 0.48741 0.51036 0.96652 1.12469 Eigenvalues --- 1.61827 RFO step: Lambda=-8.59342202D-02 EMin= 1.63820351D-02 Quartic linear search produced a step of 0.11142. New curvilinear step failed, DQL= 5.34D+00 SP=-9.97D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.35D+00 SP=-1.06D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.15D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.23D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-1.31D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-1.38D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.39D+00 SP=-1.44D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-1.46D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-1.40D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.10D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01249624 RMS(Int)= 0.51597242 XScale= 0.10075878 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00249925 RMS(Int)= 0.04981973 XScale= 24.86419683 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00249924 RMS(Int)= 0.04776415 XScale= 11.34621168 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00249921 RMS(Int)= 0.50743226 XScale= 0.10254289 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00229927 RMS(Int)= 0.50184246 XScale= 0.10369614 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00045985 RMS(Int)= 0.04742118 XScale= 9.61269695 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00045985 RMS(Int)= 0.04717450 XScale= 7.49484974 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00045985 RMS(Int)= 0.04754231 XScale= 4.56329939 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00045985 RMS(Int)= 0.08536256 XScale= 0.71415940 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00044881 RMS(Int)= 0.07826422 XScale= 0.80985459 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00008976 RMS(Int)= 0.04794022 XScale= 3.89018088 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00008976 RMS(Int)= 0.04872888 XScale= 3.18054365 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00008976 RMS(Int)= 0.05046555 XScale= 2.43752231 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00008976 RMS(Int)= 0.05516992 XScale= 1.66478729 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00008976 RMS(Int)= 0.07490492 XScale= 0.86661644 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00008919 RMS(Int)= 0.07462076 XScale= 0.87186366 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.05696999 XScale= 1.51105436 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.05935762 XScale= 1.35622009 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00001784 RMS(Int)= 0.06261068 XScale= 1.20028665 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00001784 RMS(Int)= 0.06719074 XScale= 1.04328245 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00001784 RMS(Int)= 0.07390963 XScale= 0.88531753 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.07389904 XScale= 0.88552192 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.06831827 XScale= 1.01202470 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.06953661 XScale= 0.98072744 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.06953653 XScale= 0.98072944 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.06855399 XScale= 1.00577841 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.06879340 XScale= 0.99953053 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.06903659 XScale= 0.99328108 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.06903658 XScale= 0.99328124 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.06884172 XScale= 0.99828119 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.06880306 XScale= 0.99928068 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68521 0.00648 -0.00416 0.00127 -0.00038 2.68483 R2 2.60309 0.00698 -0.00039 0.01061 0.00111 2.60421 R3 2.80345 -0.00932 0.00030 -0.03761 -0.00409 2.79936 R4 2.59426 0.01150 -0.00112 0.01565 0.00159 2.59585 R5 2.91583 0.00054 0.00652 -0.01826 -0.00128 2.91455 R6 2.67228 -0.00198 0.00105 -0.00327 -0.00024 2.67204 R7 2.06407 -0.00117 -0.00061 -0.00149 -0.00023 2.06384 R8 2.61220 0.00893 -0.00074 0.01424 0.00148 2.61368 R9 2.06546 -0.00165 -0.00071 -0.00281 -0.00038 2.06508 R10 2.67020 -0.00131 0.00091 -0.00247 -0.00017 2.67003 R11 2.06808 -0.00201 -0.00054 -0.00341 -0.00043 2.06764 R12 2.06290 -0.00137 -0.00069 -0.00201 -0.00029 2.06260 R13 2.13147 -0.00358 0.00318 -0.01689 -0.00147 2.13000 R14 3.32422 0.00583 0.03342 -0.03417 -0.00003 3.32419 R15 2.22065 0.00180 -0.00193 -0.00523 -0.00078 2.21987 R16 3.29634 0.00222 0.03295 -0.02579 0.00083 3.29717 R17 2.08493 -0.00055 -0.00062 -0.00315 -0.00009 2.08484 R18 2.17526 0.01791 -0.04111 0.07301 0.00357 2.17883 R19 3.07145 -0.05454 0.00903 -0.10699 -0.01048 3.06097 R20 2.92060 -0.03649 0.01661 -0.05655 -0.00408 2.91653 A1 2.10231 -0.00002 0.00027 0.00143 0.00020 2.10251 A2 1.93294 0.00232 0.00282 -0.00040 0.00020 1.93315 A3 2.24657 -0.00240 -0.00322 -0.00176 -0.00050 2.24607 A4 2.10102 -0.00015 0.00043 0.00528 0.00063 2.10166 A5 1.94656 0.00109 0.00350 -0.00492 -0.00021 1.94635 A6 2.23524 -0.00090 -0.00396 0.00021 -0.00037 2.23487 A7 2.08174 -0.00241 0.00051 -0.00942 -0.00098 2.08076 A8 2.11127 0.00251 -0.00014 0.00967 0.00104 2.11232 A9 2.09008 -0.00012 -0.00038 -0.00037 -0.00008 2.09000 A10 2.10002 0.00192 -0.00090 0.00428 0.00036 2.10038 A11 2.08442 -0.00183 0.00033 -0.00563 -0.00058 2.08384 A12 2.09875 -0.00009 0.00057 0.00135 0.00021 2.09896 A13 2.10329 0.00166 -0.00066 0.00384 0.00034 2.10363 A14 2.09666 -0.00004 0.00042 0.00123 0.00018 2.09684 A15 2.08315 -0.00162 0.00023 -0.00510 -0.00053 2.08262 A16 2.07741 -0.00107 0.00030 -0.00580 -0.00061 2.07680 A17 2.10959 0.00120 -0.00025 0.00546 0.00057 2.11016 A18 2.09613 -0.00014 -0.00005 0.00027 0.00003 2.09616 A19 2.14401 0.00490 -0.00127 0.01681 0.00166 2.14567 A20 1.99281 -0.00255 0.00599 0.00185 0.00088 1.99369 A21 1.78874 -0.00046 -0.00111 0.00524 0.00043 1.78917 A22 2.14586 -0.00279 -0.00476 -0.02157 -0.00291 2.14295 A23 1.24734 0.00784 0.00126 0.05325 0.00595 1.25329 A24 1.72932 0.00547 -0.00082 0.02143 0.00225 1.73157 A25 1.94961 -0.00444 0.00350 -0.00567 -0.00022 1.94939 A26 1.70362 0.04294 0.00935 0.15333 0.01769 1.72131 A27 1.44629 0.02719 -0.00987 0.11644 0.01156 1.45784 A28 2.62994 -0.03856 -0.01271 -0.14804 -0.01757 2.61237 A29 1.69783 -0.00464 0.01874 0.01808 0.00408 1.70191 A30 1.50406 0.00602 -0.01033 0.00522 -0.00050 1.50356 A31 1.60103 0.00318 -0.01597 0.00638 -0.00100 1.60003 A32 1.55103 -0.05023 0.00393 -0.08881 -0.00931 1.54172 A33 2.91214 0.05205 0.01733 0.13228 0.01632 2.92846 A34 3.13054 0.04972 0.01267 0.08728 0.01089 3.14143 A35 1.73288 -0.04754 0.00326 -0.11898 -0.01273 1.72015 A36 1.39788 0.09629 0.00939 0.20451 0.02340 1.42128 D1 0.03166 0.00268 0.00185 0.01681 0.00204 0.03370 D2 -3.13661 0.00410 0.00025 0.03810 0.00419 -3.13243 D3 -3.05868 0.00468 0.00531 0.03057 0.00394 -3.05474 D4 0.05623 0.00610 0.00371 0.05185 0.00609 0.06232 D5 -0.00548 -0.00165 -0.00025 -0.01169 -0.00130 -0.00679 D6 -3.13581 -0.00054 0.00043 -0.00434 -0.00043 -3.13624 D7 3.07467 -0.00388 -0.00431 -0.02811 -0.00355 3.07112 D8 -0.05566 -0.00277 -0.00363 -0.02076 -0.00267 -0.05833 D9 3.11456 0.00780 -0.00210 0.05736 0.00603 3.12058 D10 -0.06033 -0.00674 -0.00348 -0.03858 -0.00459 -0.06493 D11 1.79079 -0.00159 -0.00284 -0.01041 -0.00145 1.78934 D12 0.02960 0.00990 0.00166 0.07243 0.00809 0.03769 D13 3.13789 -0.00464 0.00028 -0.02351 -0.00253 3.13537 D14 -1.29417 0.00051 0.00092 0.00466 0.00061 -1.29355 D15 -0.03493 -0.00190 -0.00210 -0.01027 -0.00135 -0.03628 D16 3.12155 -0.00067 -0.00120 -0.00147 -0.00029 3.12126 D17 3.13819 -0.00362 -0.00028 -0.03535 -0.00390 3.13430 D18 0.01149 -0.00238 0.00063 -0.02656 -0.00283 0.00865 D19 -0.03155 -0.00286 -0.00260 -0.04587 -0.00532 -0.03687 D20 3.11313 0.00728 0.00137 0.02059 0.00252 3.11566 D21 1.62696 0.00310 0.01351 0.01942 0.00359 1.63056 D22 3.08081 -0.00128 -0.00430 -0.02245 -0.00295 3.07785 D23 -0.05770 0.00886 -0.00034 0.04400 0.00489 -0.05280 D24 -1.54387 0.00467 0.01180 0.04283 0.00596 -1.53790 D25 0.01288 0.00022 0.00079 -0.00069 0.00001 0.01289 D26 -3.12656 0.00058 0.00092 0.00344 0.00048 -3.12609 D27 3.13977 -0.00097 -0.00011 -0.00929 -0.00103 3.13874 D28 0.00032 -0.00061 0.00002 -0.00516 -0.00056 -0.00024 D29 0.01313 0.00079 0.00079 0.00550 0.00069 0.01382 D30 3.14083 0.00026 -0.00005 0.00355 0.00038 3.14121 D31 -3.13063 0.00043 0.00066 0.00133 0.00022 -3.13042 D32 -0.00293 -0.00010 -0.00018 -0.00063 -0.00009 -0.00302 D33 -0.01658 -0.00006 -0.00106 0.00076 -0.00003 -0.01662 D34 3.11384 -0.00116 -0.00173 -0.00649 -0.00090 3.11293 D35 3.13880 0.00045 -0.00022 0.00265 0.00027 3.13906 D36 -0.01397 -0.00064 -0.00090 -0.00460 -0.00060 -0.01457 D37 0.03565 0.00434 0.00150 0.00986 0.00122 0.03686 D38 -3.10241 -0.01174 -0.00248 -0.01884 -0.00232 -3.10473 D39 -2.53124 0.01183 -0.00785 0.02769 0.00204 -2.52920 D40 -3.13928 -0.01005 0.00017 -0.08536 -0.00929 3.13462 D41 0.00585 -0.02613 -0.00381 -0.11407 -0.01282 -0.00698 D42 0.57702 -0.00256 -0.00918 -0.06754 -0.00846 0.56856 D43 -1.85224 0.00279 0.00131 -0.00795 -0.00074 -1.85298 D44 1.29289 -0.01328 -0.00267 -0.03665 -0.00427 1.28861 D45 1.86406 0.01029 -0.00805 0.00988 0.00009 1.86415 D46 -0.00272 -0.00079 0.00062 0.01994 0.00228 -0.00044 D47 2.81324 0.01566 0.00000 0.09469 0.32235 3.13559 D48 3.01327 0.02687 0.01270 0.09044 0.01119 3.02446 D49 3.13262 -0.02086 -0.00942 -0.11281 -0.01289 3.11973 D50 -0.33461 -0.00440 -0.01004 -0.03807 0.30718 -0.02743 D51 -0.13458 0.00680 0.00266 -0.04232 -0.00397 -0.13855 D52 -1.48950 -0.02795 0.00407 -0.11235 -0.01178 -1.50128 D53 1.32646 -0.01150 0.00344 -0.03761 0.30829 1.63475 D54 1.52649 -0.00029 0.01615 -0.04186 -0.00287 1.52362 Item Value Threshold Converged? Maximum Force 0.096290 0.000450 NO RMS Force 0.017307 0.000300 NO Maximum Displacement 0.034943 0.001800 NO RMS Displacement 0.006813 0.001200 NO Predicted change in Energy=-9.699290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973042 -1.347575 -0.053371 2 6 0 -2.552641 -1.345226 -0.084889 3 6 0 -1.857710 -0.161680 -0.027976 4 6 0 -2.572975 1.057197 0.017677 5 6 0 -3.956072 1.056007 0.020495 6 6 0 -4.672815 -0.161349 -0.005313 7 6 0 -4.494935 -2.733150 -0.006093 8 6 0 -1.985872 -2.778154 -0.149909 9 1 0 -0.765653 -0.149320 -0.032498 10 1 0 -2.023011 2.001019 0.048249 11 1 0 -4.506208 2.001120 0.056247 12 1 0 -5.763880 -0.154937 0.024139 13 1 0 -5.595289 -2.972199 0.044321 14 16 0 -3.253893 -3.975841 -0.105679 15 1 0 -4.792446 -2.854621 1.123801 16 8 0 -4.430894 -5.087920 -0.064633 17 8 0 -2.393240 -5.231058 -0.361931 18 1 0 -0.911883 -2.529462 -0.193021 19 1 0 -1.995433 -2.590439 -1.287474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420753 0.000000 3 C 2.425205 1.373663 0.000000 4 C 2.783552 2.404697 1.413984 0.000000 5 C 2.404777 2.783280 2.426569 1.383100 0.000000 6 C 1.378086 2.429616 2.815196 2.427902 1.412920 7 C 1.481360 2.388525 3.683462 4.249850 3.827374 8 C 2.450454 1.542315 2.622447 3.883644 4.314107 9 H 3.423973 2.150874 1.092136 2.173618 3.410923 10 H 3.876342 3.390514 2.170346 1.092792 2.151870 11 H 3.392645 3.877419 3.420430 2.151713 1.094151 12 H 2.153020 3.426476 3.906524 3.413383 2.175907 13 H 2.297963 3.452745 4.676938 5.036976 4.349029 14 S 2.725380 2.722558 4.062412 5.080387 5.082172 15 H 2.080467 2.959042 4.146227 4.631617 4.148471 16 O 3.768281 4.187601 5.557919 6.420366 6.162836 17 O 4.203859 3.898955 5.108514 6.302266 6.489675 18 H 3.284365 2.026374 2.555038 3.958249 4.708318 19 H 2.641716 1.818584 2.739375 3.916915 4.341827 6 7 8 9 10 6 C 0.000000 7 C 2.577945 0.000000 8 C 3.753430 2.513585 0.000000 9 H 3.907275 4.537006 2.900601 0.000000 10 H 3.420550 5.340947 4.783423 2.492273 0.000000 11 H 2.169751 4.734694 5.407037 4.315556 2.483210 12 H 1.091482 2.873729 4.602707 4.998551 4.317734 13 H 2.958767 1.127149 3.619845 5.594634 6.123241 14 S 4.071088 1.759086 1.744789 4.564970 6.104229 15 H 2.922827 1.174704 3.083025 4.987057 5.692435 16 O 4.932864 2.356368 3.364584 6.150186 7.487569 17 O 5.570061 3.283792 2.495524 5.346179 7.253155 18 H 4.448347 3.593702 1.103249 2.390026 4.670981 19 H 3.835725 2.812439 1.152988 3.007721 4.781883 11 12 13 14 15 11 H 0.000000 12 H 2.496268 0.000000 13 H 5.091183 2.822374 0.000000 14 S 6.108893 4.573423 2.551849 0.000000 15 H 4.979942 3.072659 1.350429 2.266252 0.000000 16 O 7.090471 5.110681 2.417429 1.619795 2.555528 17 O 7.546118 6.105511 3.939619 1.543359 3.689314 18 H 5.788564 5.406237 4.710270 2.754025 4.110780 19 H 5.402962 4.674740 3.857251 2.213527 3.702340 16 17 18 19 16 O 0.000000 17 O 2.064196 0.000000 18 H 4.352658 3.085705 0.000000 19 H 3.696515 2.826260 1.541306 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819912 0.698389 0.055363 2 6 0 -0.849135 -0.719782 -0.025104 3 6 0 -2.047321 -1.387754 -0.096603 4 6 0 -3.252755 -0.650482 -0.044545 5 6 0 -3.224495 0.728248 0.061615 6 6 0 -1.993099 1.419855 0.102701 7 6 0 0.573393 1.198732 0.002594 8 6 0 0.573739 -1.314230 -0.053391 9 1 0 -2.080973 -2.476352 -0.177751 10 1 0 -4.207690 -1.180139 -0.086473 11 1 0 -4.159283 1.295490 0.101275 12 1 0 -1.979032 2.509763 0.159566 13 1 0 0.832252 2.295386 0.031016 14 16 0 1.794041 -0.067268 -0.037973 15 1 0 0.664098 1.582930 -1.103793 16 8 0 2.927113 1.090177 -0.023663 17 8 0 3.039741 -0.966792 0.107108 18 1 0 0.305526 -2.383861 -0.086685 19 1 0 0.423116 -1.391853 1.087078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8528099 0.6242522 0.5154232 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 336.7561434198 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 0.000001 -0.000341 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149551583588 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0044 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 -0.001314211 -0.014828871 -0.012076934 2 6 -0.015116525 -0.015706527 0.031709238 3 6 0.009223036 0.009783883 -0.001372991 4 6 0.007549007 -0.001177757 -0.001236372 5 6 -0.007994331 0.000076869 0.001020381 6 6 -0.006332891 0.006564233 0.000001452 7 6 -0.000324111 0.021542685 0.063805328 8 6 -0.017803847 0.079310352 -0.057554014 9 1 -0.001230596 0.001058080 0.000913371 10 1 -0.000153196 -0.001757608 0.000151097 11 1 0.000385876 -0.002007422 -0.000265166 12 1 0.001344499 0.000589873 -0.000889488 13 1 0.002284463 -0.002169327 -0.034953713 14 16 -0.036237122 -0.176875263 -0.017329027 15 1 0.001632393 0.002143073 0.002345599 16 8 0.002360019 0.079826184 0.019062036 17 8 0.037664472 0.072894565 -0.000693372 18 1 0.008862292 -0.037553770 0.027492040 19 1 0.015200774 -0.021713252 -0.020129464 ------------------------------------------------------------------- Cartesian Forces: Max 0.176875263 RMS 0.034457327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086188966 RMS 0.016005697 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= -9.15D-03 DEPred=-9.70D-04 R= 9.43D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 2.4000D+00 1.6340D+00 Trust test= 9.43D+00 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.01639 0.01675 0.01981 0.02085 Eigenvalues --- 0.02127 0.02134 0.02189 0.02224 0.02241 Eigenvalues --- 0.04220 0.04747 0.05408 0.05591 0.07981 Eigenvalues --- 0.08471 0.10437 0.10551 0.15028 0.15605 Eigenvalues --- 0.15998 0.15999 0.16000 0.16004 0.16010 Eigenvalues --- 0.20609 0.21999 0.22587 0.24030 0.24554 Eigenvalues --- 0.24695 0.25977 0.33132 0.33470 0.33654 Eigenvalues --- 0.33727 0.33804 0.33876 0.34775 0.35241 Eigenvalues --- 0.37901 0.41918 0.43683 0.46002 0.46287 Eigenvalues --- 0.47623 0.48720 0.65881 1.01709 1.12805 Eigenvalues --- 1.65755 RFO step: Lambda=-5.01102139D-02 EMin= 7.42548152D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00462377 RMS(Int)= 0.42784675 Iteration 2 RMS(Cart)= 0.04245474 RMS(Int)= 0.39015136 Iteration 3 RMS(Cart)= 0.00563896 RMS(Int)= 0.35876437 Iteration 4 RMS(Cart)= 0.00108620 RMS(Int)= 0.32599543 Iteration 5 RMS(Cart)= 0.00059692 RMS(Int)= 0.29510501 Iteration 6 RMS(Cart)= 0.00053421 RMS(Int)= 0.27040182 Iteration 7 RMS(Cart)= 0.00031442 RMS(Int)= 0.25854450 Iteration 8 RMS(Cart)= 0.00013588 RMS(Int)= 0.25410223 Iteration 9 RMS(Cart)= 0.00010077 RMS(Int)= 0.25086297 Iteration 10 RMS(Cart)= 0.00008909 RMS(Int)= 0.24799649 Iteration 11 RMS(Cart)= 0.00008346 RMS(Int)= 0.24529060 Iteration 12 RMS(Cart)= 0.00008022 RMS(Int)= 0.24266294 Iteration 13 RMS(Cart)= 0.00007820 RMS(Int)= 0.24006810 Iteration 14 RMS(Cart)= 0.00007692 RMS(Int)= 0.23747286 Iteration 15 RMS(Cart)= 0.00007617 RMS(Int)= 0.23484424 Iteration 16 RMS(Cart)= 0.00007586 RMS(Int)= 0.23213784 Iteration 17 RMS(Cart)= 0.00007564 RMS(Int)= 0.22927845 Iteration 18 RMS(Cart)= 0.00007617 RMS(Int)= 0.22607483 Iteration 19 RMS(Cart)= 0.00007757 RMS(Int)= 0.22172291 Iteration 20 RMS(Cart)= 0.00008166 RMS(Int)= 0.27887214 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 1 IFail=1 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00428228 RMS(Int)= 0.42643259 Iteration 2 RMS(Cart)= 0.03966955 RMS(Int)= 0.38988309 Iteration 3 RMS(Cart)= 0.00498361 RMS(Int)= 0.35854911 Iteration 4 RMS(Cart)= 0.00098302 RMS(Int)= 0.32574039 Iteration 5 RMS(Cart)= 0.00055311 RMS(Int)= 0.29469414 Iteration 6 RMS(Cart)= 0.00050363 RMS(Int)= 0.26950120 Iteration 7 RMS(Cart)= 0.00030733 RMS(Int)= 0.25691158 Iteration 8 RMS(Cart)= 0.00012991 RMS(Int)= 0.25237549 Iteration 9 RMS(Cart)= 0.00009480 RMS(Int)= 0.24910088 Iteration 10 RMS(Cart)= 0.00008337 RMS(Int)= 0.24622211 Iteration 11 RMS(Cart)= 0.00007794 RMS(Int)= 0.24350925 Iteration 12 RMS(Cart)= 0.00007484 RMS(Int)= 0.24087790 Iteration 13 RMS(Cart)= 0.00007291 RMS(Int)= 0.23828148 Iteration 14 RMS(Cart)= 0.00007169 RMS(Int)= 0.23568643 Iteration 15 RMS(Cart)= 0.00007096 RMS(Int)= 0.23306003 Iteration 16 RMS(Cart)= 0.00007065 RMS(Int)= 0.23035898 Iteration 17 RMS(Cart)= 0.00007044 RMS(Int)= 0.22751067 Iteration 18 RMS(Cart)= 0.00007091 RMS(Int)= 0.22433492 Iteration 19 RMS(Cart)= 0.00007217 RMS(Int)= 0.22010775 Iteration 20 RMS(Cart)= 0.00007555 RMS(Int)= 0.25179874 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 2 IFail=1 DXMaxC= 2.88D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00394181 RMS(Int)= 0.42505381 Iteration 2 RMS(Cart)= 0.03690500 RMS(Int)= 0.38958063 Iteration 3 RMS(Cart)= 0.00436459 RMS(Int)= 0.35830518 Iteration 4 RMS(Cart)= 0.00087911 RMS(Int)= 0.32545427 Iteration 5 RMS(Cart)= 0.00050902 RMS(Int)= 0.29423683 Iteration 6 RMS(Cart)= 0.00047250 RMS(Int)= 0.26848336 Iteration 7 RMS(Cart)= 0.00029914 RMS(Int)= 0.25507174 Iteration 8 RMS(Cart)= 0.00012517 RMS(Int)= 0.25030079 Iteration 9 RMS(Cart)= 0.00008884 RMS(Int)= 0.24700446 Iteration 10 RMS(Cart)= 0.00007779 RMS(Int)= 0.24410760 Iteration 11 RMS(Cart)= 0.00007252 RMS(Int)= 0.24138656 Iteration 12 RMS(Cart)= 0.00006952 RMS(Int)= 0.23875093 Iteration 13 RMS(Cart)= 0.00006768 RMS(Int)= 0.23615273 Iteration 14 RMS(Cart)= 0.00006655 RMS(Int)= 0.23355789 Iteration 15 RMS(Cart)= 0.00006597 RMS(Int)= 0.23093336 Iteration 16 RMS(Cart)= 0.00006622 RMS(Int)= 0.22823304 Iteration 17 RMS(Cart)= 0.00006518 RMS(Int)= 0.22539562 Iteration 18 RMS(Cart)= 0.00006559 RMS(Int)= 0.22224643 Iteration 19 RMS(Cart)= 0.00006671 RMS(Int)= 0.21813060 Iteration 20 RMS(Cart)= 0.00006967 RMS(Int)= 0.10226051 Iteration 21 RMS(Cart)= 0.00000247 RMS(Int)= 0.41615872 New curvilinear step failed, DQL= 5.44D+00 SP=-3.37D-01. ITry= 3 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00360476 RMS(Int)= 0.42371042 Iteration 2 RMS(Cart)= 0.03368146 RMS(Int)= 0.38966636 Iteration 3 RMS(Cart)= 0.00385807 RMS(Int)= 0.35854201 Iteration 4 RMS(Cart)= 0.00080340 RMS(Int)= 0.32563807 Iteration 5 RMS(Cart)= 0.00046617 RMS(Int)= 0.29417793 Iteration 6 RMS(Cart)= 0.00044238 RMS(Int)= 0.26766606 Iteration 7 RMS(Cart)= 0.00029604 RMS(Int)= 0.25293562 Iteration 8 RMS(Cart)= 0.00012231 RMS(Int)= 0.24784226 Iteration 9 RMS(Cart)= 0.00008361 RMS(Int)= 0.24445564 Iteration 10 RMS(Cart)= 0.00007225 RMS(Int)= 0.24153241 Iteration 11 RMS(Cart)= 0.00006710 RMS(Int)= 0.23879839 Iteration 12 RMS(Cart)= 0.00006421 RMS(Int)= 0.23615629 Iteration 13 RMS(Cart)= 0.00006243 RMS(Int)= 0.23355548 Iteration 14 RMS(Cart)= 0.00006130 RMS(Int)= 0.23096119 Iteration 15 RMS(Cart)= 0.00006062 RMS(Int)= 0.22834120 Iteration 16 RMS(Cart)= 0.00006028 RMS(Int)= 0.22565495 Iteration 17 RMS(Cart)= 0.00006011 RMS(Int)= 0.22283656 Iteration 18 RMS(Cart)= 0.00006045 RMS(Int)= 0.21973284 Iteration 19 RMS(Cart)= 0.00006137 RMS(Int)= 0.21579557 Iteration 20 RMS(Cart)= 0.00006381 RMS(Int)= 0.19645173 Iteration 21 RMS(Cart)= 0.00009377 RMS(Int)= 0.32249511 Iteration 22 RMS(Cart)= 0.00044503 RMS(Int)= 0.19613781 Iteration 23 RMS(Cart)= 0.00011905 RMS(Int)= 0.19294291 Iteration 24 RMS(Cart)= 0.00011610 RMS(Int)= 0.18880962 Iteration 25 RMS(Cart)= 0.00011554 RMS(Int)= 0.14935144 Iteration 26 RMS(Cart)= 0.00004501 RMS(Int)= 0.36971183 Iteration 27 RMS(Cart)= 0.00011082 RMS(Int)= 0.14911312 Iteration 28 RMS(Cart)= 0.00018983 RMS(Int)= 0.36876780 Iteration 29 RMS(Cart)= 0.00034439 RMS(Int)= 0.14932885 Iteration 30 RMS(Cart)= 0.00019995 RMS(Int)= 0.13127190 Iteration 31 RMS(Cart)= 0.00022543 RMS(Int)= 0.38766633 Iteration 32 RMS(Cart)= 0.00031185 RMS(Int)= 0.12780748 Iteration 33 RMS(Cart)= 0.00023842 RMS(Int)= 0.38955720 Iteration 34 RMS(Cart)= 0.00030297 RMS(Int)= 0.12815078 Iteration 35 RMS(Cart)= 0.00024296 RMS(Int)= 0.38557087 Iteration 36 RMS(Cart)= 0.00030691 RMS(Int)= 0.13305191 Iteration 37 RMS(Cart)= 0.00023577 RMS(Int)= 0.01368984 New curvilinear step failed, DQL= 5.44D+00 SP=-3.06D-01. ITry= 4 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00326539 RMS(Int)= 0.42240326 Iteration 2 RMS(Cart)= 0.03044921 RMS(Int)= 0.38979337 Iteration 3 RMS(Cart)= 0.00338938 RMS(Int)= 0.35892514 Iteration 4 RMS(Cart)= 0.00072651 RMS(Int)= 0.32596703 Iteration 5 RMS(Cart)= 0.00042459 RMS(Int)= 0.29428557 Iteration 6 RMS(Cart)= 0.00041076 RMS(Int)= 0.26688717 Iteration 7 RMS(Cart)= 0.00029418 RMS(Int)= 0.25033543 Iteration 8 RMS(Cart)= 0.00012045 RMS(Int)= 0.24481712 Iteration 9 RMS(Cart)= 0.00007862 RMS(Int)= 0.24133761 Iteration 10 RMS(Cart)= 0.00006698 RMS(Int)= 0.23837970 Iteration 11 RMS(Cart)= 0.00006207 RMS(Int)= 0.23563243 Iteration 12 RMS(Cart)= 0.00005901 RMS(Int)= 0.23298196 Iteration 13 RMS(Cart)= 0.00005729 RMS(Int)= 0.23037769 Iteration 14 RMS(Cart)= 0.00005619 RMS(Int)= 0.22778378 Iteration 15 RMS(Cart)= 0.00005551 RMS(Int)= 0.22516828 Iteration 16 RMS(Cart)= 0.00005516 RMS(Int)= 0.22249233 Iteration 17 RMS(Cart)= 0.00005515 RMS(Int)= 0.21969245 Iteration 18 RMS(Cart)= 0.00005526 RMS(Int)= 0.21663545 Iteration 19 RMS(Cart)= 0.00005602 RMS(Int)= 0.21286451 Iteration 20 RMS(Cart)= 0.00005798 RMS(Int)= 0.20209157 Iteration 21 RMS(Cart)= 0.00004641 RMS(Int)= 0.31607925 Iteration 22 RMS(Cart)= 0.00013752 RMS(Int)= 0.20277873 Iteration 23 RMS(Cart)= 0.00007638 RMS(Int)= 0.19484375 Iteration 24 RMS(Cart)= 0.00008390 RMS(Int)= 0.32320272 Iteration 25 RMS(Cart)= 0.00013309 RMS(Int)= 0.19536754 Iteration 26 RMS(Cart)= 0.00008659 RMS(Int)= 0.30824767 New curvilinear step failed, DQL= 5.44D+00 SP=-3.37D-01. ITry= 5 IFail=1 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00292916 RMS(Int)= 0.42113188 Iteration 2 RMS(Cart)= 0.02723358 RMS(Int)= 0.38990857 Iteration 3 RMS(Cart)= 0.00292096 RMS(Int)= 0.35928707 Iteration 4 RMS(Cart)= 0.00065325 RMS(Int)= 0.32629051 Iteration 5 RMS(Cart)= 0.00037890 RMS(Int)= 0.29429580 Iteration 6 RMS(Cart)= 0.00037908 RMS(Int)= 0.26603618 Iteration 7 RMS(Cart)= 0.00028933 RMS(Int)= 0.24765711 Iteration 8 RMS(Cart)= 0.00012582 RMS(Int)= 0.24113817 Iteration 9 RMS(Cart)= 0.00007396 RMS(Int)= 0.23751482 Iteration 10 RMS(Cart)= 0.00006154 RMS(Int)= 0.23452827 Iteration 11 RMS(Cart)= 0.00005638 RMS(Int)= 0.23175160 Iteration 12 RMS(Cart)= 0.00005361 RMS(Int)= 0.22908855 Iteration 13 RMS(Cart)= 0.00005194 RMS(Int)= 0.22647896 Iteration 14 RMS(Cart)= 0.00005088 RMS(Int)= 0.22388507 Iteration 15 RMS(Cart)= 0.00005023 RMS(Int)= 0.22127487 Iteration 16 RMS(Cart)= 0.00004988 RMS(Int)= 0.21861134 Iteration 17 RMS(Cart)= 0.00004982 RMS(Int)= 0.21583683 Iteration 18 RMS(Cart)= 0.00004995 RMS(Int)= 0.21283446 Iteration 19 RMS(Cart)= 0.00005055 RMS(Int)= 0.20924118 Iteration 20 RMS(Cart)= 0.00005186 RMS(Int)= 0.20199943 Iteration 21 RMS(Cart)= 0.00005892 RMS(Int)= 0.31583537 Iteration 22 RMS(Cart)= 0.00012636 RMS(Int)= 0.20289438 Iteration 23 RMS(Cart)= 0.00006227 RMS(Int)= 0.19569137 Iteration 24 RMS(Cart)= 0.00006848 RMS(Int)= 0.32206496 Iteration 25 RMS(Cart)= 0.00012249 RMS(Int)= 0.19659049 Iteration 26 RMS(Cart)= 0.00007097 RMS(Int)= 0.17656712 Iteration 27 RMS(Cart)= 0.00009635 RMS(Int)= 0.34227193 Iteration 28 RMS(Cart)= 0.00033924 RMS(Int)= 0.17602787 Iteration 29 RMS(Cart)= 0.00011411 RMS(Int)= 0.17213342 Iteration 30 RMS(Cart)= 0.00011220 RMS(Int)= 0.16022958 Iteration 31 RMS(Cart)= 0.00012369 RMS(Int)= 0.35831100 Iteration 32 RMS(Cart)= 0.00031192 RMS(Int)= 0.15975038 Iteration 33 RMS(Cart)= 0.00013751 RMS(Int)= 0.15372931 Iteration 34 RMS(Cart)= 0.00013785 RMS(Int)= 0.36286884 Iteration 35 RMS(Cart)= 0.00030184 RMS(Int)= 0.15562322 Iteration 36 RMS(Cart)= 0.00014618 RMS(Int)= 0.15014141 Iteration 37 RMS(Cart)= 0.00014519 RMS(Int)= 0.36531396 Iteration 38 RMS(Cart)= 0.00029698 RMS(Int)= 0.15327950 Iteration 39 RMS(Cart)= 0.00015049 RMS(Int)= 0.14773528 Iteration 40 RMS(Cart)= 0.00014938 RMS(Int)= 0.36789058 Iteration 41 RMS(Cart)= 0.00029282 RMS(Int)= 0.15066219 Iteration 42 RMS(Cart)= 0.00015442 RMS(Int)= 0.14454494 Iteration 43 RMS(Cart)= 0.00015404 RMS(Int)= 0.37216299 Iteration 44 RMS(Cart)= 0.00028671 RMS(Int)= 0.14618529 Iteration 45 RMS(Cart)= 0.00016058 RMS(Int)= 0.13771735 Iteration 46 RMS(Cart)= 0.00016378 RMS(Int)= 0.38034193 Iteration 47 RMS(Cart)= 0.00027549 RMS(Int)= 0.13731783 Iteration 48 RMS(Cart)= 0.00017273 RMS(Int)= 0.33960349 New curvilinear step failed, DQL= 5.44D+00 SP=-3.37D-01. ITry= 6 IFail=1 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00259115 RMS(Int)= 0.41989830 Iteration 2 RMS(Cart)= 0.02404527 RMS(Int)= 0.38984057 Iteration 3 RMS(Cart)= 0.00249420 RMS(Int)= 0.35965113 Iteration 4 RMS(Cart)= 0.00057414 RMS(Int)= 0.32663009 Iteration 5 RMS(Cart)= 0.00033552 RMS(Int)= 0.29438453 Iteration 6 RMS(Cart)= 0.00034327 RMS(Int)= 0.26515494 Iteration 7 RMS(Cart)= 0.00028313 RMS(Int)= 0.24439302 Iteration 8 RMS(Cart)= 0.00013335 RMS(Int)= 0.23649559 Iteration 9 RMS(Cart)= 0.00007033 RMS(Int)= 0.23262820 Iteration 10 RMS(Cart)= 0.00005649 RMS(Int)= 0.22953988 Iteration 11 RMS(Cart)= 0.00005109 RMS(Int)= 0.22673011 Iteration 12 RMS(Cart)= 0.00004831 RMS(Int)= 0.22404736 Iteration 13 RMS(Cart)= 0.00004687 RMS(Int)= 0.22143129 Iteration 14 RMS(Cart)= 0.00004584 RMS(Int)= 0.21883662 Iteration 15 RMS(Cart)= 0.00004520 RMS(Int)= 0.21623110 Iteration 16 RMS(Cart)= 0.00004484 RMS(Int)= 0.21357936 Iteration 17 RMS(Cart)= 0.00004474 RMS(Int)= 0.21082887 Iteration 18 RMS(Cart)= 0.00004480 RMS(Int)= 0.20787887 Iteration 19 RMS(Cart)= 0.00004527 RMS(Int)= 0.20443962 Iteration 20 RMS(Cart)= 0.00004538 RMS(Int)= 0.19894171 Iteration 21 RMS(Cart)= 0.00004643 RMS(Int)= 0.31672102 New curvilinear step failed, DQL= 5.44D+00 SP=-3.37D-01. ITry= 7 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00226433 RMS(Int)= 0.41869376 Iteration 2 RMS(Cart)= 0.02086545 RMS(Int)= 0.38999800 Iteration 3 RMS(Cart)= 0.00206120 RMS(Int)= 0.36029128 Iteration 4 RMS(Cart)= 0.00049610 RMS(Int)= 0.32759170 Iteration 5 RMS(Cart)= 0.00029232 RMS(Int)= 0.29503211 Iteration 6 RMS(Cart)= 0.00030709 RMS(Int)= 0.26474937 Iteration 7 RMS(Cart)= 0.00027487 RMS(Int)= 0.24117030 Iteration 8 RMS(Cart)= 0.00015209 RMS(Int)= 0.23046174 Iteration 9 RMS(Cart)= 0.00006867 RMS(Int)= 0.22617292 Iteration 10 RMS(Cart)= 0.00005193 RMS(Int)= 0.22297840 Iteration 11 RMS(Cart)= 0.00004623 RMS(Int)= 0.22012200 Iteration 12 RMS(Cart)= 0.00004340 RMS(Int)= 0.21741952 Iteration 13 RMS(Cart)= 0.00004177 RMS(Int)= 0.21479195 Iteration 14 RMS(Cart)= 0.00004075 RMS(Int)= 0.21219470 Iteration 15 RMS(Cart)= 0.00004012 RMS(Int)= 0.20959456 Iteration 16 RMS(Cart)= 0.00003975 RMS(Int)= 0.20695785 Iteration 17 RMS(Cart)= 0.00003960 RMS(Int)= 0.20423825 Iteration 18 RMS(Cart)= 0.00003971 RMS(Int)= 0.20135007 Iteration 19 RMS(Cart)= 0.00004001 RMS(Int)= 0.19807942 Iteration 20 RMS(Cart)= 0.00004103 RMS(Int)= 0.19338585 Iteration 21 RMS(Cart)= 0.00004333 RMS(Int)= 0.31818524 New curvilinear step failed, DQL= 5.44D+00 SP=-3.37D-01. ITry= 8 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00193480 RMS(Int)= 0.41752581 Iteration 2 RMS(Cart)= 0.01774560 RMS(Int)= 0.39003210 Iteration 3 RMS(Cart)= 0.00165376 RMS(Int)= 0.36104935 Iteration 4 RMS(Cart)= 0.00041140 RMS(Int)= 0.32928533 Iteration 5 RMS(Cart)= 0.00024500 RMS(Int)= 0.29643092 Iteration 6 RMS(Cart)= 0.00027487 RMS(Int)= 0.26521688 Iteration 7 RMS(Cart)= 0.00026219 RMS(Int)= 0.23871367 Iteration 8 RMS(Cart)= 0.00017779 RMS(Int)= 0.22318738 Iteration 9 RMS(Cart)= 0.00007343 RMS(Int)= 0.21785294 Iteration 10 RMS(Cart)= 0.00004876 RMS(Int)= 0.21442028 Iteration 11 RMS(Cart)= 0.00004183 RMS(Int)= 0.21147505 Iteration 12 RMS(Cart)= 0.00003873 RMS(Int)= 0.20873088 Iteration 13 RMS(Cart)= 0.00003702 RMS(Int)= 0.20608320 Iteration 14 RMS(Cart)= 0.00003598 RMS(Int)= 0.20347921 Iteration 15 RMS(Cart)= 0.00003533 RMS(Int)= 0.20088332 Iteration 16 RMS(Cart)= 0.00003494 RMS(Int)= 0.19826310 Iteration 17 RMS(Cart)= 0.00003475 RMS(Int)= 0.19557820 Iteration 18 RMS(Cart)= 0.00003477 RMS(Int)= 0.19276138 Iteration 19 RMS(Cart)= 0.00003524 RMS(Int)= 0.18965270 Iteration 20 RMS(Cart)= 0.00003549 RMS(Int)= 0.18572885 Iteration 21 RMS(Cart)= 0.00003692 RMS(Int)= 0.16760514 Iteration 22 RMS(Cart)= 0.00000062 RMS(Int)= 0.16500359 ITry= 9 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68483 0.00531 -0.00075 -0.00751 0.00234 2.68718 R2 2.60421 0.00663 0.00222 0.00799 0.00380 2.60800 R3 2.79936 -0.00805 -0.00817 -0.00525 -0.00754 2.79182 R4 2.59585 0.01048 0.00317 0.00647 0.00447 2.60032 R5 2.91455 -0.00141 -0.00255 -0.03341 -0.00728 2.90727 R6 2.67204 -0.00206 -0.00048 -0.00444 -0.00134 2.67070 R7 2.06384 -0.00122 -0.00046 -0.00383 -0.00122 2.06261 R8 2.61368 0.00819 0.00296 0.00691 0.00436 2.61804 R9 2.06508 -0.00159 -0.00076 -0.00326 -0.00142 2.06366 R10 2.67003 -0.00147 -0.00033 -0.00401 -0.00114 2.66889 R11 2.06764 -0.00194 -0.00086 -0.00384 -0.00163 2.06601 R12 2.06260 -0.00136 -0.00059 -0.00341 -0.00127 2.06133 R13 2.13000 -0.00333 -0.00294 -0.00524 -0.00399 2.12602 R14 3.32419 0.00737 -0.00006 0.02323 0.00109 3.32528 R15 2.21987 0.00162 -0.00156 -0.00173 -0.00190 2.21796 R16 3.29717 0.00341 0.00166 0.01978 0.00225 3.29942 R17 2.08484 -0.00091 -0.00018 -0.00835 -0.00185 2.08299 R18 2.17883 0.01620 0.00714 0.02120 0.01138 2.19021 R19 3.06097 -0.05604 -0.02095 -0.08307 -0.03757 3.02340 R20 2.91653 -0.03817 -0.00815 -0.02937 -0.01403 2.90250 A1 2.10251 -0.00005 0.00040 -0.00047 -0.00028 2.10223 A2 1.93315 0.00212 0.00041 -0.00554 0.00113 1.93428 A3 2.24607 -0.00209 -0.00101 0.00539 -0.00117 2.24490 A4 2.10166 0.00004 0.00127 0.00693 0.00188 2.10353 A5 1.94635 0.00079 -0.00042 -0.00838 -0.00018 1.94617 A6 2.23487 -0.00078 -0.00073 0.00225 -0.00149 2.23338 A7 2.08076 -0.00232 -0.00196 -0.00779 -0.00318 2.07758 A8 2.11232 0.00232 0.00209 0.00525 0.00297 2.11528 A9 2.09000 -0.00002 -0.00015 0.00243 0.00015 2.09016 A10 2.10038 0.00180 0.00073 0.00297 0.00169 2.10207 A11 2.08384 -0.00167 -0.00115 -0.00250 -0.00184 2.08200 A12 2.09896 -0.00013 0.00042 -0.00048 0.00014 2.09911 A13 2.10363 0.00152 0.00069 0.00229 0.00147 2.10511 A14 2.09684 -0.00006 0.00036 -0.00023 0.00015 2.09700 A15 2.08262 -0.00147 -0.00106 -0.00206 -0.00164 2.08098 A16 2.07680 -0.00107 -0.00122 -0.00430 -0.00180 2.07500 A17 2.11016 0.00113 0.00115 0.00316 0.00163 2.11179 A18 2.09616 -0.00008 0.00006 0.00106 0.00013 2.09629 A19 2.14567 0.00421 0.00332 0.00635 0.00707 2.15275 A20 1.99369 -0.00187 0.00176 0.01668 -0.00148 1.99221 A21 1.78917 0.00184 0.00087 0.00929 0.00505 1.79423 A22 2.14295 -0.00295 -0.00582 -0.02815 -0.00852 2.13443 A23 1.25329 0.00785 0.01191 0.06321 0.02439 1.27769 A24 1.73157 0.00370 0.00449 0.03113 0.01105 1.74262 A25 1.94939 -0.00244 -0.00044 0.03027 -0.00109 1.94831 A26 1.72131 0.04029 0.03538 0.12565 0.06305 1.78437 A27 1.45784 0.02688 0.02311 0.10637 0.04609 1.50393 A28 2.61237 -0.03808 -0.03515 -0.15743 -0.06361 2.54875 A29 1.70191 -0.00349 0.00817 0.01855 0.01205 1.71396 A30 1.50356 0.00549 -0.00100 0.01689 0.00228 1.50585 A31 1.60003 0.00110 -0.00200 -0.03665 -0.00009 1.59994 A32 1.54172 -0.04576 -0.01862 -0.01660 -0.00007 1.54165 A33 2.92846 0.04721 0.03263 0.07856 0.05126 2.97972 A34 3.14143 0.04466 0.02178 0.05324 0.00014 3.14157 A35 1.72015 -0.04180 -0.02546 -0.03118 -0.04345 1.67670 A36 1.42128 0.08619 0.04680 0.08410 0.04361 1.46489 D1 0.03370 0.00312 0.00408 0.01737 0.00835 0.04205 D2 -3.13243 0.00503 0.00837 0.04928 0.01882 -3.11361 D3 -3.05474 0.00354 0.00788 0.02832 0.01389 -3.04085 D4 0.06232 0.00545 0.01217 0.06023 0.02436 0.08667 D5 -0.00679 -0.00233 -0.00261 -0.01470 -0.00615 -0.01293 D6 -3.13624 -0.00120 -0.00085 -0.00751 -0.00274 -3.13898 D7 3.07112 -0.00267 -0.00710 -0.02823 -0.01269 3.05843 D8 -0.05833 -0.00154 -0.00534 -0.02104 -0.00928 -0.06762 D9 3.12058 0.01159 0.01205 0.08251 0.03083 -3.13177 D10 -0.06493 -0.00377 -0.00919 -0.04602 -0.01703 -0.08196 D11 1.78934 0.00080 -0.00291 0.00093 -0.00208 1.78726 D12 0.03769 0.01196 0.01619 0.09488 0.03690 0.07459 D13 3.13537 -0.00341 -0.00505 -0.03365 -0.01096 3.12441 D14 -1.29355 0.00117 0.00123 0.01330 0.00399 -1.28957 D15 -0.03628 -0.00183 -0.00270 -0.00772 -0.00471 -0.04099 D16 3.12126 -0.00059 -0.00058 -0.00024 -0.00088 3.12039 D17 3.13430 -0.00412 -0.00779 -0.04527 -0.01710 3.11720 D18 0.00865 -0.00288 -0.00567 -0.03779 -0.01326 -0.00461 D19 -0.03687 -0.00477 -0.01065 -0.05343 -0.02235 -0.05922 D20 3.11566 0.00693 0.00505 0.02415 0.01316 3.12882 D21 1.63056 0.00209 0.00719 0.00564 0.00864 1.63919 D22 3.07785 -0.00266 -0.00591 -0.01843 -0.01085 3.06700 D23 -0.05280 0.00904 0.00979 0.05915 0.02466 -0.02815 D24 -1.53790 0.00421 0.01193 0.04065 0.02013 -1.51777 D25 0.01289 -0.00011 0.00002 -0.00397 -0.00078 0.01210 D26 -3.12609 0.00051 0.00095 0.00101 0.00129 -3.12480 D27 3.13874 -0.00130 -0.00206 -0.01132 -0.00454 3.13420 D28 -0.00024 -0.00069 -0.00113 -0.00635 -0.00247 -0.00270 D29 0.01382 0.00087 0.00138 0.00626 0.00284 0.01666 D30 3.14121 0.00058 0.00076 0.00581 0.00207 -3.13990 D31 -3.13042 0.00025 0.00043 0.00124 0.00075 -3.12967 D32 -0.00302 -0.00005 -0.00018 0.00079 -0.00002 -0.00304 D33 -0.01662 0.00036 -0.00007 0.00314 0.00068 -0.01594 D34 3.11293 -0.00075 -0.00180 -0.00397 -0.00269 3.11025 D35 3.13906 0.00064 0.00053 0.00358 0.00143 3.14049 D36 -0.01457 -0.00047 -0.00120 -0.00354 -0.00194 -0.01651 D37 0.03686 0.00081 0.00243 0.01210 0.00324 0.04011 D38 -3.10473 0.00056 -0.00464 0.01180 0.00322 -3.10151 D39 -2.52920 0.01186 0.00408 0.02910 0.01086 -2.51834 D40 3.13462 -0.01432 -0.01857 -0.11523 -0.04361 3.09101 D41 -0.00698 -0.01457 -0.02564 -0.11552 -0.04363 -0.05061 D42 0.56856 -0.00328 -0.01692 -0.09822 -0.03600 0.53256 D43 -1.85298 -0.00264 -0.00148 -0.02026 -0.00792 -1.86090 D44 1.28861 -0.00289 -0.00855 -0.02056 -0.00794 1.28068 D45 1.86415 0.00841 0.00017 -0.00326 -0.00030 1.86384 D46 -0.00044 0.00224 0.00455 0.02275 0.01054 0.01010 D47 3.13559 0.01628 0.64470 0.02823 1.64964 -1.49796 D48 3.02446 0.02655 0.02239 0.06278 0.03786 3.06233 D49 3.11973 -0.01915 -0.02578 -0.12302 -0.04934 3.07039 D50 -0.02743 -0.00511 0.61437 -0.11754 1.58976 1.56233 D51 -0.13855 0.00516 -0.00794 -0.08300 -0.02201 -0.16057 D52 -1.50128 -0.02521 -0.02357 -0.10265 -0.04395 -1.54524 D53 1.63475 -0.01117 0.61658 -0.09717 1.59515 -3.05329 D54 1.52362 -0.00090 -0.00573 -0.06262 -0.01663 1.50699 Item Value Threshold Converged? Maximum Force 0.086189 0.000450 NO RMS Force 0.016006 0.000300 NO Maximum Displacement 0.123508 0.001800 NO RMS Displacement 0.020554 0.001200 NO Predicted change in Energy=-2.132046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.979635 -1.347275 -0.052380 2 6 0 -2.558020 -1.345522 -0.085099 3 6 0 -1.858971 -0.161955 -0.022208 4 6 0 -2.574703 1.055772 0.024877 5 6 0 -3.960107 1.056183 0.022357 6 6 0 -4.679635 -0.158746 -0.006981 7 6 0 -4.501961 -2.727964 0.006699 8 6 0 -1.994102 -2.774183 -0.173346 9 1 0 -0.767569 -0.149026 -0.026706 10 1 0 -2.024014 1.998185 0.058870 11 1 0 -4.508997 2.001051 0.057303 12 1 0 -5.770053 -0.149722 0.020816 13 1 0 -5.599645 -2.973342 0.031048 14 16 0 -3.262949 -3.971919 -0.110908 15 1 0 -4.798118 -2.845864 1.136281 16 8 0 -4.425646 -5.069455 -0.053663 17 8 0 -2.351284 -5.186396 -0.341154 18 1 0 -0.906922 -2.594819 -0.202780 19 1 0 -1.975564 -2.612589 -1.320886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421993 0.000000 3 C 2.429632 1.376029 0.000000 4 C 2.784679 2.403869 1.413275 0.000000 5 C 2.404699 2.783088 2.429119 1.385407 0.000000 6 C 1.380095 2.432240 2.820707 2.430393 1.412315 7 C 1.477368 2.387148 3.683834 4.246329 3.822776 8 C 2.448068 1.538461 2.620083 3.878781 4.309892 9 H 3.428386 2.154235 1.091488 2.172540 3.412805 10 H 3.876717 3.389140 2.167952 1.092042 2.153406 11 H 3.391687 3.876357 3.421631 2.153160 1.093288 12 H 2.155246 3.429039 3.911337 3.415186 2.174882 13 H 2.296842 3.451777 4.679677 5.038260 4.350313 14 S 2.721363 2.719476 4.061385 5.076395 5.077951 15 H 2.080528 2.959870 4.145365 4.626182 4.143556 16 O 3.748806 4.166136 5.538264 6.399262 6.143772 17 O 4.180164 3.854947 5.058568 6.256881 6.456798 18 H 3.319722 2.073817 2.618746 4.019967 4.764708 19 H 2.688202 1.863299 2.775926 3.953089 4.382077 6 7 8 9 10 6 C 0.000000 7 C 2.575390 0.000000 8 C 3.752369 2.514738 0.000000 9 H 3.912128 4.538472 2.901265 0.000000 10 H 3.421844 5.336612 4.778107 2.489275 0.000000 11 H 2.167481 4.729291 5.401921 4.316037 2.484986 12 H 1.090809 2.873254 4.602531 5.002710 4.318305 13 H 2.961387 1.125039 3.616819 5.597236 6.123887 14 S 4.069162 1.759661 1.745978 4.566018 6.099665 15 H 2.922617 1.173696 3.095604 4.987064 5.685181 16 O 4.917494 2.343512 3.345894 6.131303 7.465389 17 O 5.550690 3.284860 2.444282 5.289814 7.203147 18 H 4.495126 3.603598 1.102270 2.456079 4.734136 19 H 3.880682 2.856305 1.159010 3.033693 4.813035 11 12 13 14 15 11 H 0.000000 12 H 2.493475 0.000000 13 H 5.092620 2.828775 0.000000 14 S 6.103876 4.572976 2.545085 0.000000 15 H 4.973969 3.075402 1.371217 2.276010 0.000000 16 O 7.071868 5.100661 2.403984 1.599915 2.549325 17 O 7.514911 6.098122 3.948164 1.535937 3.694307 18 H 5.845050 5.447801 4.713768 2.730514 4.122804 19 H 5.440897 4.718477 3.884821 2.229166 3.749519 16 17 18 19 16 O 0.000000 17 O 2.097452 0.000000 18 H 4.304356 2.970118 0.000000 19 H 3.693907 2.779483 1.546762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816317 0.701681 0.057254 2 6 0 -0.839853 -0.717745 -0.024853 3 6 0 -2.035896 -1.393430 -0.104771 4 6 0 -3.242855 -0.659959 -0.053605 5 6 0 -3.220939 0.720546 0.060754 6 6 0 -1.994296 1.418944 0.107863 7 6 0 0.569994 1.208500 -0.005122 8 6 0 0.581656 -1.306090 -0.029738 9 1 0 -2.066199 -2.481321 -0.187965 10 1 0 -4.194594 -1.193371 -0.100739 11 1 0 -4.157506 1.283093 0.101515 12 1 0 -1.986691 2.508040 0.168493 13 1 0 0.832065 2.301144 0.051113 14 16 0 1.797011 -0.052554 -0.029143 15 1 0 0.656548 1.593797 -1.110390 16 8 0 2.910691 1.096117 -0.028628 17 8 0 3.003419 -0.996123 0.086446 18 1 0 0.385888 -2.389565 -0.082243 19 1 0 0.456467 -1.415582 1.117277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8288673 0.6292896 0.5180923 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 336.9866936109 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000636 0.000010 -0.000801 Ang= -0.12 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) = 0.126265623670 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0037 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 0.000510130 -0.011100090 -0.011403428 2 6 -0.010466736 -0.017448238 0.027401078 3 6 0.006914840 0.007629345 -0.001854323 4 6 0.005710863 -0.001265049 -0.001121444 5 6 -0.006173156 -0.000190195 0.000912236 6 6 -0.004536830 0.005478796 0.000336784 7 6 -0.002806485 0.018882510 0.061887550 8 6 -0.015670983 0.078472581 -0.059109942 9 1 -0.001203216 0.000604418 0.000918829 10 1 -0.000243397 -0.001348274 0.000222431 11 1 0.000430366 -0.001595069 -0.000282805 12 1 0.001215787 0.000398303 -0.000904556 13 1 0.002914373 -0.001283477 -0.033373570 14 16 -0.027984454 -0.163499674 -0.012167017 15 1 0.001990298 0.002097111 0.001013959 16 8 0.006940364 0.071145007 0.014515094 17 8 0.025269168 0.064261974 -0.001186522 18 1 0.004433046 -0.032551494 0.027112898 19 1 0.012756021 -0.018688484 -0.012917252 ------------------------------------------------------------------- Cartesian Forces: Max 0.163499674 RMS 0.031660100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053329607 RMS 0.012485396 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= -2.33D-02 DEPred=-2.13D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.80D+00 DXNew= 2.7481D+00 8.3954D+00 Trust test= 1.09D+00 RLast= 2.80D+00 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.01639 0.01674 0.01975 0.02085 Eigenvalues --- 0.02128 0.02134 0.02189 0.02224 0.02241 Eigenvalues --- 0.04261 0.04740 0.05402 0.05685 0.07967 Eigenvalues --- 0.08636 0.10381 0.10528 0.14907 0.15746 Eigenvalues --- 0.15963 0.15998 0.15998 0.16000 0.16011 Eigenvalues --- 0.20816 0.21999 0.22627 0.24014 0.24565 Eigenvalues --- 0.25937 0.32324 0.33162 0.33608 0.33654 Eigenvalues --- 0.33787 0.33804 0.34046 0.35216 0.37852 Eigenvalues --- 0.41931 0.43646 0.45874 0.46521 0.47621 Eigenvalues --- 0.48273 0.71577 0.80848 1.04291 1.12650 Eigenvalues --- 1.66240 RFO step: Lambda=-3.63500798D-02 EMin= 4.47427748D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04864210 RMS(Int)= 0.49946672 Iteration 2 RMS(Cart)= 0.01529910 RMS(Int)= 0.47653250 Iteration 3 RMS(Cart)= 0.00686685 RMS(Int)= 0.44503709 Iteration 4 RMS(Cart)= 0.00301102 RMS(Int)= 0.41257669 Iteration 5 RMS(Cart)= 0.00279450 RMS(Int)= 0.37979918 Iteration 6 RMS(Cart)= 0.00283429 RMS(Int)= 0.34711142 Iteration 7 RMS(Cart)= 0.00273576 RMS(Int)= 0.31456924 Iteration 8 RMS(Cart)= 0.00264418 RMS(Int)= 0.28229910 Iteration 9 RMS(Cart)= 0.00259349 RMS(Int)= 0.25062796 Iteration 10 RMS(Cart)= 0.00254673 RMS(Int)= 0.22033395 Iteration 11 RMS(Cart)= 0.00234670 RMS(Int)= 0.19304322 Iteration 12 RMS(Cart)= 0.00186824 RMS(Int)= 0.17143466 Iteration 13 RMS(Cart)= 0.00120019 RMS(Int)= 0.15778413 Iteration 14 RMS(Cart)= 0.00064774 RMS(Int)= 0.15064808 Iteration 15 RMS(Cart)= 0.00039622 RMS(Int)= 0.14630236 Iteration 16 RMS(Cart)= 0.00030417 RMS(Int)= 0.14290935 Iteration 17 RMS(Cart)= 0.00026231 RMS(Int)= 0.13991312 Iteration 18 RMS(Cart)= 0.00023848 RMS(Int)= 0.13711672 Iteration 19 RMS(Cart)= 0.00022269 RMS(Int)= 0.13443209 Iteration 20 RMS(Cart)= 0.00021113 RMS(Int)= 0.13181154 Iteration 21 RMS(Cart)= 0.00020207 RMS(Int)= 0.12922436 Iteration 22 RMS(Cart)= 0.00019464 RMS(Int)= 0.12664686 Iteration 23 RMS(Cart)= 0.00018837 RMS(Int)= 0.12405661 Iteration 24 RMS(Cart)= 0.00018298 RMS(Int)= 0.12142714 Iteration 25 RMS(Cart)= 0.00017833 RMS(Int)= 0.11871967 Iteration 26 RMS(Cart)= 0.00017436 RMS(Int)= 0.11586352 Iteration 27 RMS(Cart)= 0.00017114 RMS(Int)= 0.11269061 Iteration 28 RMS(Cart)= 0.00016917 RMS(Int)= 0.10855124 Iteration 29 RMS(Cart)= 0.00017008 RMS(Int)= 0.04391731 Iteration 30 RMS(Cart)= 0.00009678 RMS(Int)= 0.47707682 Iteration 31 RMS(Cart)= 0.01366023 RMS(Int)= 0.47665435 Iteration 32 RMS(Cart)= 0.00281471 RMS(Int)= 0.44494126 Iteration 33 RMS(Cart)= 0.00275322 RMS(Int)= 0.41224208 Iteration 34 RMS(Cart)= 0.00267760 RMS(Int)= 0.37969957 Iteration 35 RMS(Cart)= 0.00265185 RMS(Int)= 0.34744419 Iteration 36 RMS(Cart)= 0.00268037 RMS(Int)= 0.31580974 Iteration 37 RMS(Cart)= 0.00265737 RMS(Int)= 0.28556982 Iteration 38 RMS(Cart)= 0.00241655 RMS(Int)= 0.25831420 Iteration 39 RMS(Cart)= 0.00188741 RMS(Int)= 0.23663062 Iteration 40 RMS(Cart)= 0.00119804 RMS(Int)= 0.22281149 Iteration 41 RMS(Cart)= 0.00064233 RMS(Int)= 0.21554404 Iteration 42 RMS(Cart)= 0.00038883 RMS(Int)= 0.21113933 Iteration 43 RMS(Cart)= 0.00029587 RMS(Int)= 0.20772044 Iteration 44 RMS(Cart)= 0.00025394 RMS(Int)= 0.20470555 Iteration 45 RMS(Cart)= 0.00023004 RMS(Int)= 0.20189682 Iteration 46 RMS(Cart)= 0.00021426 RMS(Int)= 0.19920245 Iteration 47 RMS(Cart)= 0.00020272 RMS(Int)= 0.19657346 Iteration 48 RMS(Cart)= 0.00019374 RMS(Int)= 0.19397860 Iteration 49 RMS(Cart)= 0.00018631 RMS(Int)= 0.19139373 Iteration 50 RMS(Cart)= 0.00018000 RMS(Int)= 0.18879637 Iteration 51 RMS(Cart)= 0.00017470 RMS(Int)= 0.18615992 Iteration 52 RMS(Cart)= 0.00017013 RMS(Int)= 0.18344563 Iteration 53 RMS(Cart)= 0.00016654 RMS(Int)= 0.18058163 Iteration 54 RMS(Cart)= 0.00016256 RMS(Int)= 0.17740863 Iteration 55 RMS(Cart)= 0.00016045 RMS(Int)= 0.17329974 Iteration 56 RMS(Cart)= 0.00016108 RMS(Int)= 0.13470684 Iteration 57 RMS(Cart)= 0.00021538 RMS(Int)= 0.38488859 Iteration 58 RMS(Cart)= 0.01268883 RMS(Int)= 0.38421596 Iteration 59 RMS(Cart)= 0.00281073 RMS(Int)= 0.35277784 Iteration 60 RMS(Cart)= 0.00274401 RMS(Int)= 0.32018473 Iteration 61 RMS(Cart)= 0.00266109 RMS(Int)= 0.28784622 Iteration 62 RMS(Cart)= 0.00259900 RMS(Int)= 0.25603071 Iteration 63 RMS(Cart)= 0.00256060 RMS(Int)= 0.22541092 Iteration 64 RMS(Cart)= 0.00239960 RMS(Int)= 0.19743621 Iteration 65 RMS(Cart)= 0.00197019 RMS(Int)= 0.17463154 Iteration 66 RMS(Cart)= 0.00131665 RMS(Int)= 0.15958978 Iteration 67 RMS(Cart)= 0.00072183 RMS(Int)= 0.15160056 Iteration 68 RMS(Cart)= 0.00042335 RMS(Int)= 0.14696250 Iteration 69 RMS(Cart)= 0.00031489 RMS(Int)= 0.14346200 Iteration 70 RMS(Cart)= 0.00026777 RMS(Int)= 0.14041612 Iteration 71 RMS(Cart)= 0.00024183 RMS(Int)= 0.13759314 Iteration 72 RMS(Cart)= 0.00022502 RMS(Int)= 0.13489328 Iteration 73 RMS(Cart)= 0.00021288 RMS(Int)= 0.13226415 Iteration 74 RMS(Cart)= 0.00020347 RMS(Int)= 0.12967300 Iteration 75 RMS(Cart)= 0.00019581 RMS(Int)= 0.12709540 Iteration 76 RMS(Cart)= 0.00018936 RMS(Int)= 0.12450906 Iteration 77 RMS(Cart)= 0.00018384 RMS(Int)= 0.12188864 Iteration 78 RMS(Cart)= 0.00017906 RMS(Int)= 0.11919839 Iteration 79 RMS(Cart)= 0.00017498 RMS(Int)= 0.11637565 Iteration 80 RMS(Cart)= 0.00017165 RMS(Int)= 0.11327899 Iteration 81 RMS(Cart)= 0.00016938 RMS(Int)= 0.10942266 Iteration 82 RMS(Cart)= 0.00016946 RMS(Int)= 0.09720647 Iteration 83 RMS(Cart)= 0.00019297 RMS(Int)= 0.42224970 Iteration 84 RMS(Cart)= 0.01294054 RMS(Int)= 0.42165477 Iteration 85 RMS(Cart)= 0.00258801 RMS(Int)= 0.39018565 Iteration 86 RMS(Cart)= 0.00261690 RMS(Int)= 0.35776440 Iteration 87 RMS(Cart)= 0.00266085 RMS(Int)= 0.32585600 Iteration 88 RMS(Cart)= 0.00267865 RMS(Int)= 0.29503587 Iteration 89 RMS(Cart)= 0.00252425 RMS(Int)= 0.26657720 Iteration 90 RMS(Cart)= 0.00208416 RMS(Int)= 0.24278608 Iteration 91 RMS(Cart)= 0.00141988 RMS(Int)= 0.22637368 Iteration 92 RMS(Cart)= 0.00078807 RMS(Int)= 0.21740363 Iteration 93 RMS(Cart)= 0.00044400 RMS(Int)= 0.21238825 Iteration 94 RMS(Cart)= 0.00031704 RMS(Int)= 0.20875166 Iteration 95 RMS(Cart)= 0.00026459 RMS(Int)= 0.20563669 Iteration 96 RMS(Cart)= 0.00023648 RMS(Int)= 0.20277566 Iteration 97 RMS(Cart)= 0.00021871 RMS(Int)= 0.20005155 Iteration 98 RMS(Cart)= 0.00020607 RMS(Int)= 0.19740574 Iteration 99 RMS(Cart)= 0.00019640 RMS(Int)= 0.19480286 Iteration100 RMS(Cart)= 0.00018856 RMS(Int)= 0.19221723 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05081143 RMS(Int)= 0.49904765 Iteration 2 RMS(Cart)= 0.01520398 RMS(Int)= 0.46931167 Iteration 3 RMS(Cart)= 0.00416323 RMS(Int)= 0.43650501 Iteration 4 RMS(Cart)= 0.00263158 RMS(Int)= 0.40362894 Iteration 5 RMS(Cart)= 0.00255284 RMS(Int)= 0.37082019 Iteration 6 RMS(Cart)= 0.00252705 RMS(Int)= 0.33810465 Iteration 7 RMS(Cart)= 0.00244362 RMS(Int)= 0.30554867 Iteration 8 RMS(Cart)= 0.00236845 RMS(Int)= 0.27332980 Iteration 9 RMS(Cart)= 0.00233307 RMS(Int)= 0.24189444 Iteration 10 RMS(Cart)= 0.00226389 RMS(Int)= 0.21225755 Iteration 11 RMS(Cart)= 0.00200743 RMS(Int)= 0.18640440 Iteration 12 RMS(Cart)= 0.00150072 RMS(Int)= 0.16717706 Iteration 13 RMS(Cart)= 0.00089681 RMS(Int)= 0.15597784 Iteration 14 RMS(Cart)= 0.00048581 RMS(Int)= 0.15006556 Iteration 15 RMS(Cart)= 0.00032239 RMS(Int)= 0.14612344 Iteration 16 RMS(Cart)= 0.00025989 RMS(Int)= 0.14287429 Iteration 17 RMS(Cart)= 0.00022859 RMS(Int)= 0.13994860 Iteration 18 RMS(Cart)= 0.00020994 RMS(Int)= 0.13718967 Iteration 19 RMS(Cart)= 0.00019714 RMS(Int)= 0.13452518 Iteration 20 RMS(Cart)= 0.00018753 RMS(Int)= 0.13191412 Iteration 21 RMS(Cart)= 0.00017986 RMS(Int)= 0.12932869 Iteration 22 RMS(Cart)= 0.00017348 RMS(Int)= 0.12674613 Iteration 23 RMS(Cart)= 0.00016802 RMS(Int)= 0.12414346 Iteration 24 RMS(Cart)= 0.00016323 RMS(Int)= 0.12149187 Iteration 25 RMS(Cart)= 0.00015888 RMS(Int)= 0.11874709 Iteration 26 RMS(Cart)= 0.00015636 RMS(Int)= 0.11581454 Iteration 27 RMS(Cart)= 0.00015390 RMS(Int)= 0.11245533 Iteration 28 RMS(Cart)= 0.00015243 RMS(Int)= 0.10744100 Iteration 29 RMS(Cart)= 0.00015589 RMS(Int)= 0.40710086 Iteration 30 RMS(Cart)= 0.01143574 RMS(Int)= 0.40680264 Iteration 31 RMS(Cart)= 0.00225168 RMS(Int)= 0.37531799 Iteration 32 RMS(Cart)= 0.00234575 RMS(Int)= 0.34294136 Iteration 33 RMS(Cart)= 0.00241342 RMS(Int)= 0.31129922 Iteration 34 RMS(Cart)= 0.00238590 RMS(Int)= 0.28122324 Iteration 35 RMS(Cart)= 0.00213870 RMS(Int)= 0.25442976 Iteration 36 RMS(Cart)= 0.00163242 RMS(Int)= 0.23358689 Iteration 37 RMS(Cart)= 0.00100892 RMS(Int)= 0.22070593 Iteration 38 RMS(Cart)= 0.00053875 RMS(Int)= 0.21395780 Iteration 39 RMS(Cart)= 0.00033756 RMS(Int)= 0.20970146 Iteration 40 RMS(Cart)= 0.00026094 RMS(Int)= 0.20634812 Iteration 41 RMS(Cart)= 0.00022599 RMS(Int)= 0.20336525 Iteration 42 RMS(Cart)= 0.00020566 RMS(Int)= 0.20057198 Iteration 43 RMS(Cart)= 0.00019197 RMS(Int)= 0.19788520 Iteration 44 RMS(Cart)= 0.00018185 RMS(Int)= 0.19525940 Iteration 45 RMS(Cart)= 0.00017387 RMS(Int)= 0.19266467 Iteration 46 RMS(Cart)= 0.00016730 RMS(Int)= 0.19007752 Iteration 47 RMS(Cart)= 0.00016174 RMS(Int)= 0.18747525 Iteration 48 RMS(Cart)= 0.00015697 RMS(Int)= 0.18483046 Iteration 49 RMS(Cart)= 0.00015289 RMS(Int)= 0.18210212 Iteration 50 RMS(Cart)= 0.00014955 RMS(Int)= 0.17921315 Iteration 51 RMS(Cart)= 0.00014736 RMS(Int)= 0.17596904 Iteration 52 RMS(Cart)= 0.00014455 RMS(Int)= 0.17160410 Iteration 53 RMS(Cart)= 0.00014574 RMS(Int)= 0.31928784 Iteration 54 RMS(Cart)= 0.01025374 RMS(Int)= 0.31912799 Iteration 55 RMS(Cart)= 0.00218782 RMS(Int)= 0.28769488 Iteration 56 RMS(Cart)= 0.00225904 RMS(Int)= 0.25564189 Iteration 57 RMS(Cart)= 0.00228424 RMS(Int)= 0.22494718 Iteration 58 RMS(Cart)= 0.00214421 RMS(Int)= 0.19706836 Iteration 59 RMS(Cart)= 0.00174651 RMS(Int)= 0.17457124 Iteration 60 RMS(Cart)= 0.00115267 RMS(Int)= 0.15994820 Iteration 61 RMS(Cart)= 0.00062647 RMS(Int)= 0.15226482 Iteration 62 RMS(Cart)= 0.00037342 RMS(Int)= 0.14771789 Iteration 63 RMS(Cart)= 0.00028065 RMS(Int)= 0.14424783 Iteration 64 RMS(Cart)= 0.00023982 RMS(Int)= 0.14120917 Iteration 65 RMS(Cart)= 0.00021696 RMS(Int)= 0.13838929 Iteration 66 RMS(Cart)= 0.00020208 RMS(Int)= 0.13568985 Iteration 67 RMS(Cart)= 0.00019130 RMS(Int)= 0.13305943 Iteration 68 RMS(Cart)= 0.00018290 RMS(Int)= 0.13046578 Iteration 69 RMS(Cart)= 0.00017603 RMS(Int)= 0.12788467 Iteration 70 RMS(Cart)= 0.00017021 RMS(Int)= 0.12529380 Iteration 71 RMS(Cart)= 0.00016516 RMS(Int)= 0.12266771 Iteration 72 RMS(Cart)= 0.00016065 RMS(Int)= 0.11997057 Iteration 73 RMS(Cart)= 0.00015765 RMS(Int)= 0.11713426 Iteration 74 RMS(Cart)= 0.00015467 RMS(Int)= 0.11401134 Iteration 75 RMS(Cart)= 0.00015269 RMS(Int)= 0.11007183 Iteration 76 RMS(Cart)= 0.00015298 RMS(Int)= 0.09427890 Iteration 77 RMS(Cart)= 0.00018253 RMS(Int)= 0.42515691 Iteration 78 RMS(Cart)= 0.01175655 RMS(Int)= 0.42454734 Iteration 79 RMS(Cart)= 0.00235650 RMS(Int)= 0.39293527 Iteration 80 RMS(Cart)= 0.00237298 RMS(Int)= 0.36040659 Iteration 81 RMS(Cart)= 0.00240380 RMS(Int)= 0.32834207 Iteration 82 RMS(Cart)= 0.00242567 RMS(Int)= 0.29728480 Iteration 83 RMS(Cart)= 0.00230801 RMS(Int)= 0.26843889 Iteration 84 RMS(Cart)= 0.00193575 RMS(Int)= 0.24401182 Iteration 85 RMS(Cart)= 0.00134778 RMS(Int)= 0.22672994 Iteration 86 RMS(Cart)= 0.00076047 RMS(Int)= 0.21711072 Iteration 87 RMS(Cart)= 0.00041977 RMS(Int)= 0.21186448 Iteration 88 RMS(Cart)= 0.00029429 RMS(Int)= 0.20812666 Iteration 89 RMS(Cart)= 0.00024244 RMS(Int)= 0.20497365 Iteration 90 RMS(Cart)= 0.00021565 RMS(Int)= 0.20209102 Iteration 91 RMS(Cart)= 0.00019888 RMS(Int)= 0.19935295 Iteration 92 RMS(Cart)= 0.00018706 RMS(Int)= 0.19669807 Iteration 93 RMS(Cart)= 0.00017802 RMS(Int)= 0.19408944 Iteration 94 RMS(Cart)= 0.00017074 RMS(Int)= 0.19150088 Iteration 95 RMS(Cart)= 0.00016466 RMS(Int)= 0.18890986 Iteration 96 RMS(Cart)= 0.00015948 RMS(Int)= 0.18629233 Iteration 97 RMS(Cart)= 0.00015503 RMS(Int)= 0.18361630 Iteration 98 RMS(Cart)= 0.00015127 RMS(Int)= 0.18082882 Iteration 99 RMS(Cart)= 0.00014835 RMS(Int)= 0.17781812 Iteration100 RMS(Cart)= 0.00014534 RMS(Int)= 0.17426792 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05239542 RMS(Int)= 0.49908009 Iteration 2 RMS(Cart)= 0.01264969 RMS(Int)= 0.46631467 Iteration 3 RMS(Cart)= 0.00370928 RMS(Int)= 0.43334909 Iteration 4 RMS(Cart)= 0.00231157 RMS(Int)= 0.40044664 Iteration 5 RMS(Cart)= 0.00226939 RMS(Int)= 0.36760223 Iteration 6 RMS(Cart)= 0.00224127 RMS(Int)= 0.33484268 Iteration 7 RMS(Cart)= 0.00216821 RMS(Int)= 0.30224657 Iteration 8 RMS(Cart)= 0.00210613 RMS(Int)= 0.27002265 Iteration 9 RMS(Cart)= 0.00207641 RMS(Int)= 0.23868658 Iteration 10 RMS(Cart)= 0.00199868 RMS(Int)= 0.20938061 Iteration 11 RMS(Cart)= 0.00173698 RMS(Int)= 0.18425612 Iteration 12 RMS(Cart)= 0.00125955 RMS(Int)= 0.16615861 Iteration 13 RMS(Cart)= 0.00073120 RMS(Int)= 0.15594689 Iteration 14 RMS(Cart)= 0.00040146 RMS(Int)= 0.15046406 Iteration 15 RMS(Cart)= 0.00027606 RMS(Int)= 0.14666302 Iteration 16 RMS(Cart)= 0.00022636 RMS(Int)= 0.14347789 Iteration 17 RMS(Cart)= 0.00020090 RMS(Int)= 0.14058007 Iteration 18 RMS(Cart)= 0.00018527 RMS(Int)= 0.13783494 Iteration 19 RMS(Cart)= 0.00017437 RMS(Int)= 0.13517704 Iteration 20 RMS(Cart)= 0.00016611 RMS(Int)= 0.13256804 Iteration 21 RMS(Cart)= 0.00015947 RMS(Int)= 0.12998124 Iteration 22 RMS(Cart)= 0.00015395 RMS(Int)= 0.12739406 Iteration 23 RMS(Cart)= 0.00014923 RMS(Int)= 0.12478285 Iteration 24 RMS(Cart)= 0.00014514 RMS(Int)= 0.12211685 Iteration 25 RMS(Cart)= 0.00014158 RMS(Int)= 0.11934640 Iteration 26 RMS(Cart)= 0.00013852 RMS(Int)= 0.11637101 Iteration 27 RMS(Cart)= 0.00013596 RMS(Int)= 0.11290944 Iteration 28 RMS(Cart)= 0.00013453 RMS(Int)= 0.10725968 Iteration 29 RMS(Cart)= 0.00014020 RMS(Int)= 0.40943230 Iteration 30 RMS(Cart)= 0.01024028 RMS(Int)= 0.40909713 Iteration 31 RMS(Cart)= 0.00202487 RMS(Int)= 0.37756053 Iteration 32 RMS(Cart)= 0.00209822 RMS(Int)= 0.34507625 Iteration 33 RMS(Cart)= 0.00215471 RMS(Int)= 0.31327167 Iteration 34 RMS(Cart)= 0.00214023 RMS(Int)= 0.28293817 Iteration 35 RMS(Cart)= 0.00193879 RMS(Int)= 0.25571557 Iteration 36 RMS(Cart)= 0.00150385 RMS(Int)= 0.23421695 Iteration 37 RMS(Cart)= 0.00094781 RMS(Int)= 0.22062061 Iteration 38 RMS(Cart)= 0.00050789 RMS(Int)= 0.21347199 Iteration 39 RMS(Cart)= 0.00030952 RMS(Int)= 0.20910934 Iteration 40 RMS(Cart)= 0.00023702 RMS(Int)= 0.20569813 Iteration 41 RMS(Cart)= 0.00020380 RMS(Int)= 0.20268636 Iteration 42 RMS(Cart)= 0.00018481 RMS(Int)= 0.19987618 Iteration 43 RMS(Cart)= 0.00017218 RMS(Int)= 0.19717890 Iteration 44 RMS(Cart)= 0.00016290 RMS(Int)= 0.19454641 Iteration 45 RMS(Cart)= 0.00015562 RMS(Int)= 0.19194774 Iteration 46 RMS(Cart)= 0.00014964 RMS(Int)= 0.18935902 Iteration 47 RMS(Cart)= 0.00014459 RMS(Int)= 0.18675767 Iteration 48 RMS(Cart)= 0.00014026 RMS(Int)= 0.18411710 Iteration 49 RMS(Cart)= 0.00013653 RMS(Int)= 0.18139834 Iteration 50 RMS(Cart)= 0.00013340 RMS(Int)= 0.17853033 Iteration 51 RMS(Cart)= 0.00013103 RMS(Int)= 0.17534239 Iteration 52 RMS(Cart)= 0.00012894 RMS(Int)= 0.17119597 Iteration 53 RMS(Cart)= 0.00012950 RMS(Int)= 0.11614525 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 3 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05215859 RMS(Int)= 0.49917180 Iteration 2 RMS(Cart)= 0.01084233 RMS(Int)= 0.46563161 Iteration 3 RMS(Cart)= 0.00366167 RMS(Int)= 0.43267562 Iteration 4 RMS(Cart)= 0.00203605 RMS(Int)= 0.39974962 Iteration 5 RMS(Cart)= 0.00197875 RMS(Int)= 0.36686838 Iteration 6 RMS(Cart)= 0.00195993 RMS(Int)= 0.33406243 Iteration 7 RMS(Cart)= 0.00189877 RMS(Int)= 0.30141759 Iteration 8 RMS(Cart)= 0.00184686 RMS(Int)= 0.26916156 Iteration 9 RMS(Cart)= 0.00182088 RMS(Int)= 0.23784914 Iteration 10 RMS(Cart)= 0.00174483 RMS(Int)= 0.20869111 Iteration 11 RMS(Cart)= 0.00150081 RMS(Int)= 0.18390754 Iteration 12 RMS(Cart)= 0.00107182 RMS(Int)= 0.16637478 Iteration 13 RMS(Cart)= 0.00061447 RMS(Int)= 0.15661191 Iteration 14 RMS(Cart)= 0.00034073 RMS(Int)= 0.15130595 Iteration 15 RMS(Cart)= 0.00023842 RMS(Int)= 0.14755342 Iteration 16 RMS(Cart)= 0.00019666 RMS(Int)= 0.14439394 Iteration 17 RMS(Cart)= 0.00017522 RMS(Int)= 0.14150722 Iteration 18 RMS(Cart)= 0.00016189 RMS(Int)= 0.13876707 Iteration 19 RMS(Cart)= 0.00015253 RMS(Int)= 0.13611087 Iteration 20 RMS(Cart)= 0.00014540 RMS(Int)= 0.13350149 Iteration 21 RMS(Cart)= 0.00013966 RMS(Int)= 0.13091266 Iteration 22 RMS(Cart)= 0.00013486 RMS(Int)= 0.12832183 Iteration 23 RMS(Cart)= 0.00013077 RMS(Int)= 0.12570501 Iteration 24 RMS(Cart)= 0.00012723 RMS(Int)= 0.12303038 Iteration 25 RMS(Cart)= 0.00012419 RMS(Int)= 0.12024570 Iteration 26 RMS(Cart)= 0.00012163 RMS(Int)= 0.11724244 Iteration 27 RMS(Cart)= 0.00011973 RMS(Int)= 0.11370157 Iteration 28 RMS(Cart)= 0.00011916 RMS(Int)= 0.10737380 Iteration 29 RMS(Cart)= 0.00012241 RMS(Int)= 0.40997469 Iteration 30 RMS(Cart)= 0.00898337 RMS(Int)= 0.40962796 Iteration 31 RMS(Cart)= 0.00177803 RMS(Int)= 0.37812576 Iteration 32 RMS(Cart)= 0.00184487 RMS(Int)= 0.34555918 Iteration 33 RMS(Cart)= 0.00189401 RMS(Int)= 0.31364983 Iteration 34 RMS(Cart)= 0.00188489 RMS(Int)= 0.28317839 Iteration 35 RMS(Cart)= 0.00171443 RMS(Int)= 0.25575897 Iteration 36 RMS(Cart)= 0.00133813 RMS(Int)= 0.23398643 Iteration 37 RMS(Cart)= 0.00084998 RMS(Int)= 0.22009110 Iteration 38 RMS(Cart)= 0.00045661 RMS(Int)= 0.21276486 Iteration 39 RMS(Cart)= 0.00027558 RMS(Int)= 0.20834280 Iteration 40 RMS(Cart)= 0.00020981 RMS(Int)= 0.20490528 Iteration 41 RMS(Cart)= 0.00017985 RMS(Int)= 0.20188009 Iteration 42 RMS(Cart)= 0.00016285 RMS(Int)= 0.19906177 Iteration 43 RMS(Cart)= 0.00015159 RMS(Int)= 0.19635907 Iteration 44 RMS(Cart)= 0.00014335 RMS(Int)= 0.19372279 Iteration 45 RMS(Cart)= 0.00013689 RMS(Int)= 0.19112153 Iteration 46 RMS(Cart)= 0.00013160 RMS(Int)= 0.18853123 Iteration 47 RMS(Cart)= 0.00012713 RMS(Int)= 0.18592934 Iteration 48 RMS(Cart)= 0.00012329 RMS(Int)= 0.18328954 Iteration 49 RMS(Cart)= 0.00011998 RMS(Int)= 0.18057365 Iteration 50 RMS(Cart)= 0.00011717 RMS(Int)= 0.17771278 Iteration 51 RMS(Cart)= 0.00011495 RMS(Int)= 0.17454472 Iteration 52 RMS(Cart)= 0.00011335 RMS(Int)= 0.17046932 Iteration 53 RMS(Cart)= 0.00011155 RMS(Int)= 0.14720781 Iteration 54 RMS(Cart)= 0.00014466 RMS(Int)= 0.37186428 Iteration 55 RMS(Cart)= 0.00876408 RMS(Int)= 0.37130047 Iteration 56 RMS(Cart)= 0.00192620 RMS(Int)= 0.33980125 Iteration 57 RMS(Cart)= 0.00190326 RMS(Int)= 0.30708262 Iteration 58 RMS(Cart)= 0.00185210 RMS(Int)= 0.27472009 Iteration 59 RMS(Cart)= 0.00182495 RMS(Int)= 0.24317563 Iteration 60 RMS(Cart)= 0.00176682 RMS(Int)= 0.21351200 Iteration 61 RMS(Cart)= 0.00155800 RMS(Int)= 0.18776908 Iteration 62 RMS(Cart)= 0.00115492 RMS(Int)= 0.16882124 Iteration 63 RMS(Cart)= 0.00068529 RMS(Int)= 0.15786187 Iteration 64 RMS(Cart)= 0.00037200 RMS(Int)= 0.15206310 Iteration 65 RMS(Cart)= 0.00024969 RMS(Int)= 0.14814525 Iteration 66 RMS(Cart)= 0.00020177 RMS(Int)= 0.14491803 Iteration 67 RMS(Cart)= 0.00017815 RMS(Int)= 0.14199512 Iteration 68 RMS(Cart)= 0.00016383 RMS(Int)= 0.13923510 Iteration 69 RMS(Cart)= 0.00015395 RMS(Int)= 0.13656749 Iteration 70 RMS(Cart)= 0.00014650 RMS(Int)= 0.13395207 Iteration 71 RMS(Cart)= 0.00014056 RMS(Int)= 0.13136133 Iteration 72 RMS(Cart)= 0.00013563 RMS(Int)= 0.12877246 Iteration 73 RMS(Cart)= 0.00013143 RMS(Int)= 0.12616208 Iteration 74 RMS(Cart)= 0.00012780 RMS(Int)= 0.12350038 Iteration 75 RMS(Cart)= 0.00012467 RMS(Int)= 0.12074014 Iteration 76 RMS(Cart)= 0.00012202 RMS(Int)= 0.11778769 Iteration 77 RMS(Cart)= 0.00011992 RMS(Int)= 0.11438877 Iteration 78 RMS(Cart)= 0.00011957 RMS(Int)= 0.10911627 Iteration 79 RMS(Cart)= 0.00012170 RMS(Int)= 0.40621825 Iteration 80 RMS(Cart)= 0.00894409 RMS(Int)= 0.40594639 Iteration 81 RMS(Cart)= 0.00176525 RMS(Int)= 0.37438650 Iteration 82 RMS(Cart)= 0.00184220 RMS(Int)= 0.34185754 Iteration 83 RMS(Cart)= 0.00189528 RMS(Int)= 0.31005447 Iteration 84 RMS(Cart)= 0.00187481 RMS(Int)= 0.27982921 Iteration 85 RMS(Cart)= 0.00168100 RMS(Int)= 0.25291111 Iteration 86 RMS(Cart)= 0.00128436 RMS(Int)= 0.23196762 Iteration 87 RMS(Cart)= 0.00079557 RMS(Int)= 0.21898249 Iteration 88 RMS(Cart)= 0.00042562 RMS(Int)= 0.21216257 Iteration 89 RMS(Cart)= 0.00026456 RMS(Int)= 0.20790875 Iteration 90 RMS(Cart)= 0.00020518 RMS(Int)= 0.20453765 Iteration 91 RMS(Cart)= 0.00017742 RMS(Int)= 0.20154376 Iteration 92 RMS(Cart)= 0.00016132 RMS(Int)= 0.19874242 Iteration 93 RMS(Cart)= 0.00015051 RMS(Int)= 0.19604949 Iteration 94 RMS(Cart)= 0.00014252 RMS(Int)= 0.19341870 Iteration 95 RMS(Cart)= 0.00013623 RMS(Int)= 0.19081987 Iteration 96 RMS(Cart)= 0.00013104 RMS(Int)= 0.18822940 Iteration 97 RMS(Cart)= 0.00012665 RMS(Int)= 0.18562459 Iteration 98 RMS(Cart)= 0.00012288 RMS(Int)= 0.18297825 Iteration 99 RMS(Cart)= 0.00011963 RMS(Int)= 0.18024996 Iteration100 RMS(Cart)= 0.00011688 RMS(Int)= 0.17736477 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 99 Max:0.941462E-02 RMS: 1063.40 Conv:0.476592E-02 Iteration 1 RMS(Cart)= 0.05106565 RMS(Int)= 0.49940798 Iteration 2 RMS(Cart)= 0.01076562 RMS(Int)= 0.46602746 Iteration 3 RMS(Cart)= 0.00370529 RMS(Int)= 0.43309892 Iteration 4 RMS(Cart)= 0.00179230 RMS(Int)= 0.40015265 Iteration 5 RMS(Cart)= 0.00169101 RMS(Int)= 0.36723776 Iteration 6 RMS(Cart)= 0.00168072 RMS(Int)= 0.33438875 Iteration 7 RMS(Cart)= 0.00163088 RMS(Int)= 0.30169541 Iteration 8 RMS(Cart)= 0.00158783 RMS(Int)= 0.26939844 Iteration 9 RMS(Cart)= 0.00156532 RMS(Int)= 0.23807718 Iteration 10 RMS(Cart)= 0.00149613 RMS(Int)= 0.20898562 Iteration 11 RMS(Cart)= 0.00127992 RMS(Int)= 0.18441632 Iteration 12 RMS(Cart)= 0.00090701 RMS(Int)= 0.16713725 Iteration 13 RMS(Cart)= 0.00051579 RMS(Int)= 0.15761437 Iteration 14 RMS(Cart)= 0.00028775 RMS(Int)= 0.15240145 Iteration 15 RMS(Cart)= 0.00020249 RMS(Int)= 0.14870111 Iteration 16 RMS(Cart)= 0.00016835 RMS(Int)= 0.14555235 Iteration 17 RMS(Cart)= 0.00015028 RMS(Int)= 0.14266991 Iteration 18 RMS(Cart)= 0.00013898 RMS(Int)= 0.13993116 Iteration 19 RMS(Cart)= 0.00013101 RMS(Int)= 0.13727482 Iteration 20 RMS(Cart)= 0.00012493 RMS(Int)= 0.13466427 Iteration 21 RMS(Cart)= 0.00012003 RMS(Int)= 0.13207343 Iteration 22 RMS(Cart)= 0.00011594 RMS(Int)= 0.12947973 Iteration 23 RMS(Cart)= 0.00011244 RMS(Int)= 0.12685894 Iteration 24 RMS(Cart)= 0.00010942 RMS(Int)= 0.12417864 Iteration 25 RMS(Cart)= 0.00010683 RMS(Int)= 0.12138505 Iteration 26 RMS(Cart)= 0.00010467 RMS(Int)= 0.11836511 Iteration 27 RMS(Cart)= 0.00010309 RMS(Int)= 0.11477932 Iteration 28 RMS(Cart)= 0.00010241 RMS(Int)= 0.10806599 Iteration 29 RMS(Cart)= 0.00010824 RMS(Int)= 0.40954008 Iteration 30 RMS(Cart)= 0.00773393 RMS(Int)= 0.40918571 Iteration 31 RMS(Cart)= 0.00153755 RMS(Int)= 0.37757952 Iteration 32 RMS(Cart)= 0.00159035 RMS(Int)= 0.34495359 Iteration 33 RMS(Cart)= 0.00163205 RMS(Int)= 0.31297965 Iteration 34 RMS(Cart)= 0.00162438 RMS(Int)= 0.28244964 Iteration 35 RMS(Cart)= 0.00147752 RMS(Int)= 0.25498536 Iteration 36 RMS(Cart)= 0.00115311 RMS(Int)= 0.23318313 Iteration 37 RMS(Cart)= 0.00073231 RMS(Int)= 0.21927683 Iteration 38 RMS(Cart)= 0.00039369 RMS(Int)= 0.21193699 Iteration 39 RMS(Cart)= 0.00023758 RMS(Int)= 0.20750705 Iteration 40 RMS(Cart)= 0.00018078 RMS(Int)= 0.20406588 Iteration 41 RMS(Cart)= 0.00015494 RMS(Int)= 0.20103795 Iteration 42 RMS(Cart)= 0.00014028 RMS(Int)= 0.19821741 Iteration 43 RMS(Cart)= 0.00013058 RMS(Int)= 0.19551278 Iteration 44 RMS(Cart)= 0.00012347 RMS(Int)= 0.19287480 Iteration 45 RMS(Cart)= 0.00011790 RMS(Int)= 0.19027199 Iteration 46 RMS(Cart)= 0.00011334 RMS(Int)= 0.18768029 Iteration 47 RMS(Cart)= 0.00010949 RMS(Int)= 0.18507711 Iteration 48 RMS(Cart)= 0.00010618 RMS(Int)= 0.18243613 Iteration 49 RMS(Cart)= 0.00010332 RMS(Int)= 0.17971919 Iteration 50 RMS(Cart)= 0.00010089 RMS(Int)= 0.17685749 Iteration 51 RMS(Cart)= 0.00009894 RMS(Int)= 0.17368956 Iteration 52 RMS(Cart)= 0.00009737 RMS(Int)= 0.16962441 Iteration 53 RMS(Cart)= 0.00009786 RMS(Int)= 0.14235982 Iteration 54 RMS(Cart)= 0.00011930 RMS(Int)= 0.37663872 Iteration 55 RMS(Cart)= 0.00757218 RMS(Int)= 0.37611590 Iteration 56 RMS(Cart)= 0.00166196 RMS(Int)= 0.34455006 Iteration 57 RMS(Cart)= 0.00164658 RMS(Int)= 0.31176182 Iteration 58 RMS(Cart)= 0.00159825 RMS(Int)= 0.27929179 Iteration 59 RMS(Cart)= 0.00157225 RMS(Int)= 0.24757146 Iteration 60 RMS(Cart)= 0.00152892 RMS(Int)= 0.21759821 Iteration 61 RMS(Cart)= 0.00136568 RMS(Int)= 0.19132683 Iteration 62 RMS(Cart)= 0.00103279 RMS(Int)= 0.17156971 Iteration 63 RMS(Cart)= 0.00062552 RMS(Int)= 0.15988898 Iteration 64 RMS(Cart)= 0.00033728 RMS(Int)= 0.15376634 Iteration 65 RMS(Cart)= 0.00022102 RMS(Int)= 0.14973740 Iteration 66 RMS(Cart)= 0.00017632 RMS(Int)= 0.14646346 Iteration 67 RMS(Cart)= 0.00015480 RMS(Int)= 0.14351816 Iteration 68 RMS(Cart)= 0.00014197 RMS(Int)= 0.14074422 Iteration 69 RMS(Cart)= 0.00013320 RMS(Int)= 0.13806758 Iteration 70 RMS(Cart)= 0.00012665 RMS(Int)= 0.13544625 Iteration 71 RMS(Cart)= 0.00012144 RMS(Int)= 0.13285189 Iteration 72 RMS(Cart)= 0.00011713 RMS(Int)= 0.13026144 Iteration 73 RMS(Cart)= 0.00011346 RMS(Int)= 0.12765173 Iteration 74 RMS(Cart)= 0.00011031 RMS(Int)= 0.12499375 Iteration 75 RMS(Cart)= 0.00010758 RMS(Int)= 0.12224243 Iteration 76 RMS(Cart)= 0.00010529 RMS(Int)= 0.11931009 Iteration 77 RMS(Cart)= 0.00010349 RMS(Int)= 0.11596611 Iteration 78 RMS(Cart)= 0.00010275 RMS(Int)= 0.11105961 Iteration 79 RMS(Cart)= 0.00010368 RMS(Int)= 0.40184618 Iteration 80 RMS(Cart)= 0.00762177 RMS(Int)= 0.40163926 Iteration 81 RMS(Cart)= 0.00150808 RMS(Int)= 0.37010370 Iteration 82 RMS(Cart)= 0.00158357 RMS(Int)= 0.33755054 Iteration 83 RMS(Cart)= 0.00163334 RMS(Int)= 0.30579866 Iteration 84 RMS(Cart)= 0.00160466 RMS(Int)= 0.27578424 Iteration 85 RMS(Cart)= 0.00141734 RMS(Int)= 0.24936010 Iteration 86 RMS(Cart)= 0.00105927 RMS(Int)= 0.22925152 Iteration 87 RMS(Cart)= 0.00064005 RMS(Int)= 0.21713947 Iteration 88 RMS(Cart)= 0.00034287 RMS(Int)= 0.21076190 Iteration 89 RMS(Cart)= 0.00021947 RMS(Int)= 0.20665358 Iteration 90 RMS(Cart)= 0.00017316 RMS(Int)= 0.20333839 Iteration 91 RMS(Cart)= 0.00015089 RMS(Int)= 0.20037062 Iteration 92 RMS(Cart)= 0.00013771 RMS(Int)= 0.19758290 Iteration 93 RMS(Cart)= 0.00012875 RMS(Int)= 0.19489719 Iteration 94 RMS(Cart)= 0.00012207 RMS(Int)= 0.19226977 Iteration 95 RMS(Cart)= 0.00011677 RMS(Int)= 0.18967154 Iteration 96 RMS(Cart)= 0.00011239 RMS(Int)= 0.18707923 Iteration 97 RMS(Cart)= 0.00010867 RMS(Int)= 0.18446991 Iteration 98 RMS(Cart)= 0.00010547 RMS(Int)= 0.18181543 Iteration 99 RMS(Cart)= 0.00010272 RMS(Int)= 0.17907290 Iteration100 RMS(Cart)= 0.00010039 RMS(Int)= 0.17616076 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05031664 RMS(Int)= 0.49878120 Iteration 2 RMS(Cart)= 0.00718828 RMS(Int)= 0.46573142 Iteration 3 RMS(Cart)= 0.00198163 RMS(Int)= 0.43275286 Iteration 4 RMS(Cart)= 0.00146509 RMS(Int)= 0.39977813 Iteration 5 RMS(Cart)= 0.00145025 RMS(Int)= 0.36683117 Iteration 6 RMS(Cart)= 0.00141628 RMS(Int)= 0.33394575 Iteration 7 RMS(Cart)= 0.00136542 RMS(Int)= 0.30121769 Iteration 8 RMS(Cart)= 0.00132869 RMS(Int)= 0.26890735 Iteration 9 RMS(Cart)= 0.00130858 RMS(Int)= 0.23762784 Iteration 10 RMS(Cart)= 0.00124524 RMS(Int)= 0.20870630 Iteration 11 RMS(Cart)= 0.00105454 RMS(Int)= 0.18448697 Iteration 12 RMS(Cart)= 0.00073569 RMS(Int)= 0.16778739 Iteration 13 RMS(Cart)= 0.00041510 RMS(Int)= 0.15864150 Iteration 14 RMS(Cart)= 0.00023454 RMS(Int)= 0.15355459 Iteration 15 RMS(Cart)= 0.00016701 RMS(Int)= 0.14989904 Iteration 16 RMS(Cart)= 0.00013960 RMS(Int)= 0.14677522 Iteration 17 RMS(Cart)= 0.00012508 RMS(Int)= 0.14390497 Iteration 18 RMS(Cart)= 0.00011590 RMS(Int)= 0.14117237 Iteration 19 RMS(Cart)= 0.00010938 RMS(Int)= 0.13851878 Iteration 20 RMS(Cart)= 0.00010438 RMS(Int)= 0.13590871 Iteration 21 RMS(Cart)= 0.00010034 RMS(Int)= 0.13331652 Iteration 22 RMS(Cart)= 0.00009696 RMS(Int)= 0.13071964 Iteration 23 RMS(Cart)= 0.00009407 RMS(Int)= 0.12809339 Iteration 24 RMS(Cart)= 0.00009158 RMS(Int)= 0.12540414 Iteration 25 RMS(Cart)= 0.00008944 RMS(Int)= 0.12259511 Iteration 26 RMS(Cart)= 0.00008767 RMS(Int)= 0.11954399 Iteration 27 RMS(Cart)= 0.00008641 RMS(Int)= 0.11586724 Iteration 28 RMS(Cart)= 0.00008621 RMS(Int)= 0.10801950 Iteration 29 RMS(Cart)= 0.00009205 RMS(Int)= 0.40999439 Iteration 30 RMS(Cart)= 0.00647613 RMS(Int)= 0.40961419 Iteration 31 RMS(Cart)= 0.00129153 RMS(Int)= 0.37798369 Iteration 32 RMS(Cart)= 0.00133344 RMS(Int)= 0.34529685 Iteration 33 RMS(Cart)= 0.00136786 RMS(Int)= 0.31324279 Iteration 34 RMS(Cart)= 0.00136344 RMS(Int)= 0.28260305 Iteration 35 RMS(Cart)= 0.00124459 RMS(Int)= 0.25498236 Iteration 36 RMS(Cart)= 0.00097614 RMS(Int)= 0.23296236 Iteration 37 RMS(Cart)= 0.00062365 RMS(Int)= 0.21882305 Iteration 38 RMS(Cart)= 0.00033229 RMS(Int)= 0.21147437 Iteration 39 RMS(Cart)= 0.00020279 RMS(Int)= 0.20695890 Iteration 40 RMS(Cart)= 0.00015287 RMS(Int)= 0.20348776 Iteration 41 RMS(Cart)= 0.00013055 RMS(Int)= 0.20044512 Iteration 42 RMS(Cart)= 0.00011800 RMS(Int)= 0.19761618 Iteration 43 RMS(Cart)= 0.00010974 RMS(Int)= 0.19490624 Iteration 44 RMS(Cart)= 0.00010371 RMS(Int)= 0.19226477 Iteration 45 RMS(Cart)= 0.00009932 RMS(Int)= 0.18966063 Iteration 46 RMS(Cart)= 0.00009513 RMS(Int)= 0.18706771 Iteration 47 RMS(Cart)= 0.00009188 RMS(Int)= 0.18446428 Iteration 48 RMS(Cart)= 0.00008909 RMS(Int)= 0.18182424 Iteration 49 RMS(Cart)= 0.00008669 RMS(Int)= 0.17911006 Iteration 50 RMS(Cart)= 0.00008464 RMS(Int)= 0.17625467 Iteration 51 RMS(Cart)= 0.00008298 RMS(Int)= 0.17310262 Iteration 52 RMS(Cart)= 0.00008181 RMS(Int)= 0.16909182 Iteration 53 RMS(Cart)= 0.00008156 RMS(Int)= 0.15006978 Iteration 54 RMS(Cart)= 0.00010197 RMS(Int)= 0.36875690 Iteration 55 RMS(Cart)= 0.00625683 RMS(Int)= 0.36824890 Iteration 56 RMS(Cart)= 0.00136894 RMS(Int)= 0.33664433 Iteration 57 RMS(Cart)= 0.00135955 RMS(Int)= 0.30385666 Iteration 58 RMS(Cart)= 0.00132794 RMS(Int)= 0.27148085 Iteration 59 RMS(Cart)= 0.00131010 RMS(Int)= 0.24007717 Iteration 60 RMS(Cart)= 0.00125316 RMS(Int)= 0.21087855 Iteration 61 RMS(Cart)= 0.00107533 RMS(Int)= 0.18616866 Iteration 62 RMS(Cart)= 0.00076452 RMS(Int)= 0.16875946 Iteration 63 RMS(Cart)= 0.00043527 RMS(Int)= 0.15916103 Iteration 64 RMS(Cart)= 0.00024341 RMS(Int)= 0.15388638 Iteration 65 RMS(Cart)= 0.00017044 RMS(Int)= 0.15016215 Iteration 66 RMS(Cart)= 0.00014123 RMS(Int)= 0.14700977 Iteration 67 RMS(Cart)= 0.00012606 RMS(Int)= 0.14412457 Iteration 68 RMS(Cart)= 0.00011657 RMS(Int)= 0.14138345 Iteration 69 RMS(Cart)= 0.00010989 RMS(Int)= 0.13872496 Iteration 70 RMS(Cart)= 0.00010479 RMS(Int)= 0.13611238 Iteration 71 RMS(Cart)= 0.00010068 RMS(Int)= 0.13351959 Iteration 72 RMS(Cart)= 0.00009725 RMS(Int)= 0.13092396 Iteration 73 RMS(Cart)= 0.00009432 RMS(Int)= 0.12830121 Iteration 74 RMS(Cart)= 0.00009180 RMS(Int)= 0.12561882 Iteration 75 RMS(Cart)= 0.00008963 RMS(Int)= 0.12282288 Iteration 76 RMS(Cart)= 0.00008783 RMS(Int)= 0.11979984 Iteration 77 RMS(Cart)= 0.00008651 RMS(Int)= 0.11620821 Iteration 78 RMS(Cart)= 0.00008614 RMS(Int)= 0.10942259 Iteration 79 RMS(Cart)= 0.00008838 RMS(Int)= 0.40804046 Iteration 80 RMS(Cart)= 0.00646297 RMS(Int)= 0.40771412 Iteration 81 RMS(Cart)= 0.00128515 RMS(Int)= 0.37608101 Iteration 82 RMS(Cart)= 0.00133233 RMS(Int)= 0.34341190 Iteration 83 RMS(Cart)= 0.00136816 RMS(Int)= 0.31140832 Iteration 84 RMS(Cart)= 0.00136005 RMS(Int)= 0.28088836 Iteration 85 RMS(Cart)= 0.00123275 RMS(Int)= 0.25351392 Iteration 86 RMS(Cart)= 0.00095666 RMS(Int)= 0.23190822 Iteration 87 RMS(Cart)= 0.00060340 RMS(Int)= 0.21823825 Iteration 88 RMS(Cart)= 0.00032085 RMS(Int)= 0.21114202 Iteration 89 RMS(Cart)= 0.00019820 RMS(Int)= 0.20672588 Iteration 90 RMS(Cart)= 0.00015104 RMS(Int)= 0.20329167 Iteration 91 RMS(Cart)= 0.00012961 RMS(Int)= 0.20026635 Iteration 92 RMS(Cart)= 0.00011742 RMS(Int)= 0.19744673 Iteration 93 RMS(Cart)= 0.00010933 RMS(Int)= 0.19474214 Iteration 94 RMS(Cart)= 0.00010341 RMS(Int)= 0.19210369 Iteration 95 RMS(Cart)= 0.00009876 RMS(Int)= 0.18950002 Iteration 96 RMS(Cart)= 0.00009495 RMS(Int)= 0.18690711 Iteration 97 RMS(Cart)= 0.00009173 RMS(Int)= 0.18430232 Iteration 98 RMS(Cart)= 0.00008897 RMS(Int)= 0.18165914 Iteration 99 RMS(Cart)= 0.00008658 RMS(Int)= 0.17893898 Iteration100 RMS(Cart)= 0.00008455 RMS(Int)= 0.17607198 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04787619 RMS(Int)= 0.49873558 Iteration 2 RMS(Cart)= 0.00512146 RMS(Int)= 0.46588425 Iteration 3 RMS(Cart)= 0.00164645 RMS(Int)= 0.43290908 Iteration 4 RMS(Cart)= 0.00117954 RMS(Int)= 0.39991811 Iteration 5 RMS(Cart)= 0.00116354 RMS(Int)= 0.36694762 Iteration 6 RMS(Cart)= 0.00113684 RMS(Int)= 0.33403322 Iteration 7 RMS(Cart)= 0.00109659 RMS(Int)= 0.30127753 Iteration 8 RMS(Cart)= 0.00106785 RMS(Int)= 0.26895601 Iteration 9 RMS(Cart)= 0.00105133 RMS(Int)= 0.23771301 Iteration 10 RMS(Cart)= 0.00099637 RMS(Int)= 0.20892367 Iteration 11 RMS(Cart)= 0.00083728 RMS(Int)= 0.18501479 Iteration 12 RMS(Cart)= 0.00057728 RMS(Int)= 0.16874096 Iteration 13 RMS(Cart)= 0.00032367 RMS(Int)= 0.15987570 Iteration 14 RMS(Cart)= 0.00018258 RMS(Int)= 0.15497579 Iteration 15 RMS(Cart)= 0.00013249 RMS(Int)= 0.15138037 Iteration 16 RMS(Cart)= 0.00011164 RMS(Int)= 0.14828299 Iteration 17 RMS(Cart)= 0.00010040 RMS(Int)= 0.14542546 Iteration 18 RMS(Cart)= 0.00009335 RMS(Int)= 0.14270272 Iteration 19 RMS(Cart)= 0.00008824 RMS(Int)= 0.14005405 Iteration 20 RMS(Cart)= 0.00008430 RMS(Int)= 0.13744570 Iteration 21 RMS(Cart)= 0.00008112 RMS(Int)= 0.13485256 Iteration 22 RMS(Cart)= 0.00007848 RMS(Int)= 0.13225187 Iteration 23 RMS(Cart)= 0.00007626 RMS(Int)= 0.12961785 Iteration 24 RMS(Cart)= 0.00007377 RMS(Int)= 0.12691859 Iteration 25 RMS(Cart)= 0.00007210 RMS(Int)= 0.12409136 Iteration 26 RMS(Cart)= 0.00007072 RMS(Int)= 0.12100198 Iteration 27 RMS(Cart)= 0.00006976 RMS(Int)= 0.11720559 Iteration 28 RMS(Cart)= 0.00006973 RMS(Int)= 0.10721434 Iteration 29 RMS(Cart)= 0.00007708 RMS(Int)= 0.41114723 Iteration 30 RMS(Cart)= 0.00521693 RMS(Int)= 0.41072475 Iteration 31 RMS(Cart)= 0.00104474 RMS(Int)= 0.37907423 Iteration 32 RMS(Cart)= 0.00107509 RMS(Int)= 0.34633188 Iteration 33 RMS(Cart)= 0.00110140 RMS(Int)= 0.31418937 Iteration 34 RMS(Cart)= 0.00110074 RMS(Int)= 0.28341074 Iteration 35 RMS(Cart)= 0.00101063 RMS(Int)= 0.25556605 Iteration 36 RMS(Cart)= 0.00079917 RMS(Int)= 0.23321234 Iteration 37 RMS(Cart)= 0.00051567 RMS(Int)= 0.21869766 Iteration 38 RMS(Cart)= 0.00027599 RMS(Int)= 0.21111444 Iteration 39 RMS(Cart)= 0.00016586 RMS(Int)= 0.20654233 Iteration 40 RMS(Cart)= 0.00012431 RMS(Int)= 0.20304949 Iteration 41 RMS(Cart)= 0.00010589 RMS(Int)= 0.19999650 Iteration 42 RMS(Cart)= 0.00009566 RMS(Int)= 0.19716679 Iteration 43 RMS(Cart)= 0.00008897 RMS(Int)= 0.19445585 Iteration 44 RMS(Cart)= 0.00008410 RMS(Int)= 0.19181350 Iteration 45 RMS(Cart)= 0.00008032 RMS(Int)= 0.18920763 Iteration 46 RMS(Cart)= 0.00007726 RMS(Int)= 0.18661372 Iteration 47 RMS(Cart)= 0.00007474 RMS(Int)= 0.18400869 Iteration 48 RMS(Cart)= 0.00007271 RMS(Int)= 0.18136505 Iteration 49 RMS(Cart)= 0.00007012 RMS(Int)= 0.17864997 Iteration 50 RMS(Cart)= 0.00006919 RMS(Int)= 0.17578450 Iteration 51 RMS(Cart)= 0.00006859 RMS(Int)= 0.17259374 Iteration 52 RMS(Cart)= 0.00006629 RMS(Int)= 0.16851673 Iteration 53 RMS(Cart)= 0.00006614 RMS(Int)= 0.14212344 Iteration 54 RMS(Cart)= 0.00000059 RMS(Int)= 0.13912175 ITry= 7 IFail=0 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 2.75D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68718 0.00853 0.00468 -0.00967 -0.00015 2.68703 R2 2.60800 0.00502 0.00759 0.00263 0.00856 2.61656 R3 2.79182 -0.00345 -0.01509 0.01242 -0.00948 2.78234 R4 2.60032 0.00757 0.00894 -0.00155 0.00838 2.60870 R5 2.90727 -0.00459 -0.01457 -0.05146 -0.03417 2.87310 R6 2.67070 -0.00195 -0.00268 -0.00412 -0.00426 2.66645 R7 2.06261 -0.00120 -0.00245 -0.00388 -0.00400 2.05861 R8 2.61804 0.00586 0.00872 -0.00053 0.00851 2.62655 R9 2.06366 -0.00128 -0.00283 -0.00189 -0.00359 2.06007 R10 2.66889 -0.00161 -0.00229 -0.00412 -0.00403 2.66486 R11 2.06601 -0.00160 -0.00326 -0.00252 -0.00427 2.06174 R12 2.06133 -0.00124 -0.00254 -0.00302 -0.00375 2.05758 R13 2.12602 -0.00329 -0.00798 -0.00384 -0.00951 2.11651 R14 3.32528 0.00459 0.00217 0.03289 0.01483 3.34010 R15 2.21796 0.00026 -0.00381 -0.00786 -0.00695 2.21101 R16 3.29942 0.00204 0.00449 0.02853 0.01586 3.31528 R17 2.08299 -0.00165 -0.00370 -0.01079 -0.00802 2.07497 R18 2.19021 0.01039 0.02276 -0.02768 0.01168 2.20190 R19 3.02340 -0.05333 -0.07513 -0.05726 -0.09803 2.92537 R20 2.90250 -0.03564 -0.02805 -0.01305 -0.03327 2.86923 A1 2.10223 -0.00086 -0.00055 -0.00251 -0.00115 2.10108 A2 1.93428 0.00377 0.00226 -0.00254 0.00169 1.93597 A3 2.24490 -0.00300 -0.00234 0.00378 -0.00186 2.24304 A4 2.10353 -0.00075 0.00375 0.00526 0.00545 2.10899 A5 1.94617 0.00332 -0.00035 -0.00496 -0.00158 1.94460 A6 2.23338 -0.00255 -0.00299 0.00014 -0.00394 2.22944 A7 2.07758 -0.00131 -0.00636 -0.00337 -0.00770 2.06987 A8 2.11528 0.00135 0.00594 -0.00099 0.00552 2.12081 A9 2.09016 -0.00006 0.00031 0.00430 0.00196 2.09212 A10 2.10207 0.00175 0.00337 0.00063 0.00362 2.10568 A11 2.08200 -0.00136 -0.00367 0.00124 -0.00318 2.07882 A12 2.09911 -0.00040 0.00029 -0.00189 -0.00047 2.09864 A13 2.10511 0.00145 0.00295 0.00029 0.00289 2.10799 A14 2.09700 -0.00028 0.00031 -0.00143 -0.00018 2.09681 A15 2.08098 -0.00118 -0.00327 0.00113 -0.00274 2.07824 A16 2.07500 -0.00038 -0.00360 -0.00063 -0.00410 2.07090 A17 2.11179 0.00060 0.00327 -0.00026 0.00327 2.11507 A18 2.09629 -0.00023 0.00025 0.00083 0.00065 2.09693 A19 2.15275 0.00706 0.01415 0.00664 0.00999 2.16274 A20 1.99221 -0.00907 -0.00296 0.00417 -0.00515 1.98706 A21 1.79423 0.00154 0.01011 0.00711 0.01758 1.81181 A22 2.13443 0.00084 -0.01703 -0.02204 -0.02795 2.10648 A23 1.27769 0.00720 0.04879 0.06831 0.07684 1.35452 A24 1.74262 0.00558 0.02210 0.03799 0.03581 1.77844 A25 1.94831 -0.00730 -0.00218 0.03271 0.00630 1.95461 A26 1.78437 0.03690 0.12611 0.08666 0.15104 1.93541 A27 1.50393 0.02280 0.09217 0.07212 0.12268 1.62661 A28 2.54875 -0.03048 -0.12723 -0.12547 -0.17595 2.37280 A29 1.71396 -0.00334 0.02410 0.01419 0.03128 1.74524 A30 1.50585 0.00523 0.00457 0.03309 0.01563 1.52147 A31 1.59994 0.00880 -0.00018 -0.03521 -0.01050 1.58944 A32 1.54165 -0.00936 -0.00015 0.03128 0.01049 1.55214 A33 2.97972 0.04354 0.10253 0.05722 0.12026 3.09998 A34 3.14157 -0.00887 0.00029 -0.06258 0.00000 3.14157 A35 1.67670 -0.04558 -0.08690 -0.01100 -0.09016 1.58655 A36 1.46489 0.04692 0.08723 0.02049 0.09017 1.55506 D1 0.04205 0.00293 0.01670 0.01136 0.02512 0.06717 D2 -3.11361 0.00407 0.03763 0.04245 0.05735 -3.05626 D3 -3.04085 0.00454 0.02777 0.03207 0.04392 -2.99694 D4 0.08667 0.00569 0.04871 0.06316 0.07614 0.16282 D5 -0.01293 -0.00188 -0.01229 -0.00904 -0.01834 -0.03127 D6 -3.13898 -0.00077 -0.00548 -0.00437 -0.00841 3.13579 D7 3.05843 -0.00355 -0.02538 -0.03411 -0.04065 3.01778 D8 -0.06762 -0.00244 -0.01857 -0.02944 -0.03072 -0.09834 D9 -3.13177 0.00892 0.06165 0.07041 0.09721 -3.03457 D10 -0.08196 -0.00523 -0.03406 -0.06608 -0.05756 -0.13952 D11 1.78726 -0.00135 -0.00417 -0.01668 -0.00824 1.77902 D12 0.07459 0.01059 0.07379 0.09356 0.11789 0.19248 D13 3.12441 -0.00357 -0.02192 -0.04294 -0.03688 3.08753 D14 -1.28957 0.00032 0.00797 0.00647 0.01244 -1.27713 D15 -0.04099 -0.00200 -0.00943 -0.00465 -0.01396 -0.05495 D16 3.12039 -0.00083 -0.00175 -0.00128 -0.00367 3.11671 D17 3.11720 -0.00341 -0.03420 -0.04131 -0.05193 3.06526 D18 -0.00461 -0.00224 -0.02652 -0.03794 -0.04165 -0.04626 D19 -0.05922 -0.00295 -0.04470 -0.03787 -0.06526 -0.12448 D20 3.12882 0.00982 0.02632 0.04777 0.06838 -3.08599 D21 1.63919 0.00250 0.01727 0.00506 0.01874 1.65793 D22 3.06700 -0.00167 -0.02170 -0.00385 -0.03017 3.03683 D23 -0.02815 0.01110 0.04931 0.08178 0.10346 0.07532 D24 -1.51777 0.00378 0.04027 0.03908 0.05382 -1.46395 D25 0.01210 0.00016 -0.00156 -0.00408 -0.00295 0.00916 D26 -3.12480 0.00056 0.00258 -0.00173 0.00266 -3.12214 D27 3.13420 -0.00097 -0.00907 -0.00746 -0.01301 3.12119 D28 -0.00270 -0.00057 -0.00493 -0.00511 -0.00740 -0.01011 D29 0.01666 0.00091 0.00568 0.00612 0.00917 0.02583 D30 -3.13990 0.00038 0.00415 0.00502 0.00656 -3.13334 D31 -3.12967 0.00050 0.00150 0.00376 0.00349 -3.12618 D32 -0.00304 -0.00003 -0.00004 0.00266 0.00088 -0.00217 D33 -0.01594 0.00000 0.00136 0.00050 0.00166 -0.01427 D34 3.11025 -0.00109 -0.00537 -0.00414 -0.00813 3.10212 D35 3.14049 0.00051 0.00285 0.00161 0.00423 -3.13847 D36 -0.01651 -0.00057 -0.00388 -0.00302 -0.00556 -0.02208 D37 0.04011 0.00305 0.00648 0.03734 0.01635 0.05645 D38 -3.10151 -0.00581 0.00644 -0.02514 0.01639 -3.08512 D39 -2.51834 0.00924 0.02171 0.01960 0.03106 -2.48728 D40 3.09101 -0.01057 -0.08722 -0.09587 -0.13071 2.96029 D41 -0.05061 -0.01942 -0.08726 -0.15835 -0.13067 -0.18128 D42 0.53256 -0.00438 -0.07199 -0.11362 -0.11601 0.41655 D43 -1.86090 0.00137 -0.01584 0.00752 -0.02154 -1.88244 D44 1.28068 -0.00749 -0.01588 -0.05496 -0.02150 1.25917 D45 1.86384 0.00756 -0.00061 -0.01022 -0.00683 1.85701 D46 0.01010 -0.00010 0.02108 -0.00015 0.02695 0.03704 D47 -1.49796 0.01348 3.29928 0.06798 2.48232 0.98437 D48 3.06233 0.02339 0.07573 0.03376 0.09289 -3.12797 D49 3.07039 -0.01814 -0.09868 -0.13357 -0.13481 2.93557 D50 1.56233 -0.00456 3.17952 -0.06545 2.32057 -2.40029 D51 -0.16057 0.00534 -0.04403 -0.09966 -0.06887 -0.22944 D52 -1.54524 -0.02249 -0.08791 -0.08848 -0.12117 -1.66640 D53 -3.05329 -0.00892 3.19029 -0.02036 2.33421 -0.71908 D54 1.50699 0.00099 -0.03326 -0.05457 -0.05522 1.45177 Item Value Threshold Converged? Maximum Force 0.053330 0.000450 NO RMS Force 0.012485 0.000300 NO Maximum Displacement 0.292166 0.001800 NO RMS Displacement 0.048717 0.001200 NO Predicted change in Energy=-4.274471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993605 -1.344917 -0.049171 2 6 0 -2.572148 -1.344875 -0.085173 3 6 0 -1.862371 -0.163449 -0.006898 4 6 0 -2.577406 1.052003 0.041949 5 6 0 -3.967170 1.057689 0.022753 6 6 0 -4.693306 -0.150592 -0.014605 7 6 0 -4.516983 -2.717436 0.051229 8 6 0 -2.020668 -2.753261 -0.239683 9 1 0 -0.773063 -0.152312 -0.010396 10 1 0 -2.025036 1.990841 0.085337 11 1 0 -4.511579 2.002698 0.053101 12 1 0 -5.781794 -0.135314 0.007776 13 1 0 -5.605094 -2.976958 -0.004253 14 16 0 -3.280954 -3.968399 -0.125978 15 1 0 -4.807620 -2.823648 1.179587 16 8 0 -4.393037 -5.040609 -0.025674 17 8 0 -2.261024 -5.077981 -0.310086 18 1 0 -0.923053 -2.749427 -0.209795 19 1 0 -1.931983 -2.661644 -1.397878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421913 0.000000 3 C 2.437173 1.380464 0.000000 4 C 2.785525 2.400253 1.411022 0.000000 5 C 2.403828 2.780297 2.433565 1.389909 0.000000 6 C 1.384626 2.435283 2.830975 2.434434 1.410182 7 C 1.472350 2.384305 3.684182 4.239188 3.815059 8 C 2.431503 1.520379 2.605067 3.856074 4.287317 9 H 3.434487 2.159747 1.089370 2.169969 3.415776 10 H 3.875647 3.384584 2.162390 1.090143 2.155592 11 H 3.388994 3.871273 3.422586 2.155219 1.091028 12 H 2.159630 3.431254 3.919552 3.417454 2.171714 13 H 2.294008 3.445141 4.682287 5.039996 4.354527 14 S 2.719638 2.717894 4.062537 5.072240 5.074897 15 H 2.087848 2.963734 4.142330 4.613972 4.136351 16 O 3.717290 4.120392 5.494663 6.357753 6.113343 17 O 4.123794 3.752793 4.939987 6.148230 6.377160 18 H 3.380346 2.169749 2.758762 4.153448 4.880048 19 H 2.793397 1.966440 2.860184 4.034953 4.471423 6 7 8 9 10 6 C 0.000000 7 C 2.573735 0.000000 8 C 3.737317 2.513464 0.000000 9 H 3.920246 4.538788 2.893791 0.000000 10 H 3.422775 5.327179 4.755225 2.483889 0.000000 11 H 2.162005 4.720137 5.376755 4.315622 2.486780 12 H 1.088825 2.875585 4.589221 5.008793 4.317381 13 H 2.969816 1.120006 3.599107 5.597069 6.124040 14 S 4.072198 1.767507 1.754369 4.567865 6.093811 15 H 2.929913 1.170018 3.128319 4.982945 5.667403 16 O 4.899241 2.327748 3.302408 6.082754 7.420314 17 O 5.502951 3.285129 2.338172 5.154227 7.083805 18 H 4.583323 3.603539 1.098029 2.609073 4.875614 19 H 3.980419 2.963993 1.165193 3.092725 4.884077 11 12 13 14 15 11 H 0.000000 12 H 2.487287 0.000000 13 H 5.098631 2.847158 0.000000 14 S 6.099222 4.578715 2.529703 0.000000 15 H 4.964899 3.090193 1.435600 2.312069 0.000000 16 O 7.044745 5.098205 2.393365 1.548039 2.557235 17 O 7.438610 6.076744 3.961141 1.518330 3.712990 18 H 5.960648 5.521620 4.692071 2.655676 4.126227 19 H 5.524105 4.814484 3.941238 2.268273 3.865082 16 17 18 19 16 O 0.000000 17 O 2.151225 0.000000 18 H 4.162236 2.687450 0.000000 19 H 3.687711 2.670251 1.561149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810831 0.709492 0.061329 2 6 0 -0.820449 -0.709647 -0.026917 3 6 0 -2.009080 -1.404243 -0.128770 4 6 0 -3.220044 -0.681920 -0.075841 5 6 0 -3.214641 0.700847 0.064782 6 6 0 -2.000342 1.415190 0.126459 7 6 0 0.561728 1.233133 -0.037144 8 6 0 0.587924 -1.279204 0.033423 9 1 0 -2.028313 -2.489613 -0.220026 10 1 0 -4.163923 -1.223916 -0.137028 11 1 0 -4.156005 1.250298 0.112526 12 1 0 -2.008114 2.501522 0.199692 13 1 0 0.831073 2.310972 0.104732 14 16 0 1.808320 -0.019580 -0.008897 15 1 0 0.634344 1.620875 -1.138655 16 8 0 2.885171 1.091917 -0.046211 17 8 0 2.915454 -1.056958 0.049639 18 1 0 0.574870 -2.369964 -0.092034 19 1 0 0.532363 -1.468452 1.181801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7903662 0.6395557 0.5240864 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 337.6588573341 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001206 -0.000017 -0.001527 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800064813677E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0023 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 0.001122580 -0.005090728 -0.008344165 2 6 -0.001504872 -0.018054086 0.016835790 3 6 0.002459078 0.004766434 -0.003008218 4 6 0.002467155 -0.000937525 -0.000803331 5 6 -0.002773753 -0.000375923 0.000653118 6 6 -0.001220236 0.002499175 0.001404817 7 6 -0.009471627 0.012088964 0.054866960 8 6 -0.009424578 0.066483573 -0.057699580 9 1 -0.000701086 -0.000229005 0.000915624 10 1 -0.000271491 -0.000319550 0.000399695 11 1 0.000359611 -0.000528219 -0.000336428 12 1 0.000638982 -0.000015509 -0.000923953 13 1 0.004933421 0.001155009 -0.028380475 14 16 -0.007951728 -0.122613835 -0.000551044 15 1 0.003588490 0.001954085 -0.003062877 16 8 0.004199128 0.048931219 0.006219762 17 8 0.007891190 0.040943466 -0.002876282 18 1 -0.001354830 -0.019964162 0.025114183 19 1 0.007014566 -0.010693383 -0.000423595 ------------------------------------------------------------------- Cartesian Forces: Max 0.122613835 RMS 0.024136659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036504552 RMS 0.008114108 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= -4.63D-02 DEPred=-4.27D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.16D+00 DXNew= 4.6218D+00 1.2474D+01 Trust test= 1.08D+00 RLast= 4.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.01640 0.01687 0.01994 0.02086 Eigenvalues --- 0.02129 0.02135 0.02191 0.02224 0.02241 Eigenvalues --- 0.03669 0.04265 0.05243 0.05686 0.07795 Eigenvalues --- 0.08649 0.10200 0.10424 0.12682 0.15154 Eigenvalues --- 0.15501 0.15994 0.15995 0.15999 0.16017 Eigenvalues --- 0.17766 0.21998 0.22420 0.23238 0.23920 Eigenvalues --- 0.24547 0.26155 0.32940 0.33181 0.33654 Eigenvalues --- 0.33677 0.33804 0.33818 0.34737 0.35229 Eigenvalues --- 0.37818 0.41955 0.43641 0.46053 0.46668 Eigenvalues --- 0.47708 0.48751 0.72098 1.08940 1.16243 Eigenvalues --- 1.72872 RFO step: Lambda=-2.29936821D-02 EMin= 3.78672282D-04 Quartic linear search produced a step of 1.80941. New curvilinear step failed, DQL= 5.36D+00 SP=-1.68D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.80D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00699477 RMS(Int)= 0.35018648 Iteration 2 RMS(Cart)= 0.00004920 RMS(Int)= 0.35014344 Iteration 3 RMS(Cart)= 0.00004903 RMS(Int)= 0.35010055 Iteration 4 RMS(Cart)= 0.00004883 RMS(Int)= 0.35005783 Iteration 5 RMS(Cart)= 0.00004867 RMS(Int)= 0.35001526 Iteration 6 RMS(Cart)= 0.00004849 RMS(Int)= 0.34997285 Iteration 7 RMS(Cart)= 0.00004830 RMS(Int)= 0.34993062 Iteration 8 RMS(Cart)= 0.00004813 RMS(Int)= 0.34988853 Iteration 9 RMS(Cart)= 0.00004796 RMS(Int)= 0.34984659 Iteration 10 RMS(Cart)= 0.00004778 RMS(Int)= 0.34980482 Iteration 11 RMS(Cart)= 0.00004759 RMS(Int)= 0.34976321 Iteration 12 RMS(Cart)= 0.00004743 RMS(Int)= 0.34972174 Iteration 13 RMS(Cart)= 0.00004726 RMS(Int)= 0.34968043 Iteration 14 RMS(Cart)= 0.00004709 RMS(Int)= 0.34963927 Iteration 15 RMS(Cart)= 0.00004692 RMS(Int)= 0.34959827 Iteration 16 RMS(Cart)= 0.00004675 RMS(Int)= 0.34955742 Iteration 17 RMS(Cart)= 0.00004658 RMS(Int)= 0.34951671 Iteration 18 RMS(Cart)= 0.00004641 RMS(Int)= 0.34947616 Iteration 19 RMS(Cart)= 0.00004625 RMS(Int)= 0.34943576 Iteration 20 RMS(Cart)= 0.00004608 RMS(Int)= 0.34939550 Iteration 21 RMS(Cart)= 0.00004592 RMS(Int)= 0.34935539 Iteration 22 RMS(Cart)= 0.00004575 RMS(Int)= 0.34931543 Iteration 23 RMS(Cart)= 0.00004559 RMS(Int)= 0.34927562 Iteration 24 RMS(Cart)= 0.00004539 RMS(Int)= 0.34923598 Iteration 25 RMS(Cart)= 0.00004513 RMS(Int)= 0.34919657 Iteration 26 RMS(Cart)= 0.00004488 RMS(Int)= 0.34915738 Iteration 27 RMS(Cart)= 0.00004463 RMS(Int)= 0.34911842 Iteration 28 RMS(Cart)= 0.00004437 RMS(Int)= 0.34907968 Iteration 29 RMS(Cart)= 0.00004412 RMS(Int)= 0.34904116 Iteration 30 RMS(Cart)= 0.00004388 RMS(Int)= 0.34900285 Iteration 31 RMS(Cart)= 0.00004363 RMS(Int)= 0.34896477 Iteration 32 RMS(Cart)= 0.00004338 RMS(Int)= 0.34892691 Iteration 33 RMS(Cart)= 0.00004314 RMS(Int)= 0.34888925 Iteration 34 RMS(Cart)= 0.00004290 RMS(Int)= 0.34885182 Iteration 35 RMS(Cart)= 0.00004266 RMS(Int)= 0.34881459 Iteration 36 RMS(Cart)= 0.00004242 RMS(Int)= 0.34877758 Iteration 37 RMS(Cart)= 0.00004218 RMS(Int)= 0.34874077 Iteration 38 RMS(Cart)= 0.00004195 RMS(Int)= 0.34870417 Iteration 39 RMS(Cart)= 0.00004171 RMS(Int)= 0.34866778 Iteration 40 RMS(Cart)= 0.00004148 RMS(Int)= 0.34863160 Iteration 41 RMS(Cart)= 0.00004125 RMS(Int)= 0.34859562 Iteration 42 RMS(Cart)= 0.00004102 RMS(Int)= 0.34855984 Iteration 43 RMS(Cart)= 0.00004079 RMS(Int)= 0.34852426 Iteration 44 RMS(Cart)= 0.00004057 RMS(Int)= 0.34848888 Iteration 45 RMS(Cart)= 0.00004034 RMS(Int)= 0.34845370 New curvilinear step failed, DQL= 5.37D+00 SP=-1.96D-02. ITry= 3 IFail=1 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00701546 RMS(Int)= 0.34832892 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.34830624 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.34828368 Iteration 4 RMS(Cart)= 0.00002616 RMS(Int)= 0.34826124 Iteration 5 RMS(Cart)= 0.00002602 RMS(Int)= 0.34823892 Iteration 6 RMS(Cart)= 0.00002589 RMS(Int)= 0.34821672 Iteration 7 RMS(Cart)= 0.00002575 RMS(Int)= 0.34819463 Iteration 8 RMS(Cart)= 0.00002562 RMS(Int)= 0.34817266 Iteration 9 RMS(Cart)= 0.00002548 RMS(Int)= 0.34815081 Iteration 10 RMS(Cart)= 0.00002535 RMS(Int)= 0.34812907 Iteration 11 RMS(Cart)= 0.00002522 RMS(Int)= 0.34810744 Iteration 12 RMS(Cart)= 0.00002508 RMS(Int)= 0.34808594 Iteration 13 RMS(Cart)= 0.00002495 RMS(Int)= 0.34806454 Iteration 14 RMS(Cart)= 0.00002482 RMS(Int)= 0.34804325 Iteration 15 RMS(Cart)= 0.00002469 RMS(Int)= 0.34802208 Iteration 16 RMS(Cart)= 0.00002456 RMS(Int)= 0.34800102 Iteration 17 RMS(Cart)= 0.00002443 RMS(Int)= 0.34798007 Iteration 18 RMS(Cart)= 0.00002431 RMS(Int)= 0.34795923 Iteration 19 RMS(Cart)= 0.00002418 RMS(Int)= 0.34793851 Iteration 20 RMS(Cart)= 0.00002405 RMS(Int)= 0.34791788 Iteration 21 RMS(Cart)= 0.00002393 RMS(Int)= 0.34789737 Iteration 22 RMS(Cart)= 0.00002380 RMS(Int)= 0.34787697 Iteration 23 RMS(Cart)= 0.00002368 RMS(Int)= 0.34785667 Iteration 24 RMS(Cart)= 0.00002356 RMS(Int)= 0.34783648 Iteration 25 RMS(Cart)= 0.00002343 RMS(Int)= 0.34781640 Iteration 26 RMS(Cart)= 0.00002331 RMS(Int)= 0.34779642 Iteration 27 RMS(Cart)= 0.00002319 RMS(Int)= 0.34777654 Iteration 28 RMS(Cart)= 0.00002307 RMS(Int)= 0.34775677 Iteration 29 RMS(Cart)= 0.00002295 RMS(Int)= 0.34773710 Iteration 30 RMS(Cart)= 0.00002283 RMS(Int)= 0.34771754 Iteration 31 RMS(Cart)= 0.00002271 RMS(Int)= 0.34769807 Iteration 32 RMS(Cart)= 0.00002259 RMS(Int)= 0.34767871 Iteration 33 RMS(Cart)= 0.00002248 RMS(Int)= 0.34765945 Iteration 34 RMS(Cart)= 0.00002236 RMS(Int)= 0.34764029 Iteration 35 RMS(Cart)= 0.00002225 RMS(Int)= 0.34762123 Iteration 36 RMS(Cart)= 0.00002213 RMS(Int)= 0.34760227 Iteration 37 RMS(Cart)= 0.00002202 RMS(Int)= 0.34758341 Iteration 38 RMS(Cart)= 0.00002190 RMS(Int)= 0.34756464 Iteration 39 RMS(Cart)= 0.00002179 RMS(Int)= 0.34754598 Iteration 40 RMS(Cart)= 0.00002168 RMS(Int)= 0.34752741 Iteration 41 RMS(Cart)= 0.00002156 RMS(Int)= 0.34750894 Iteration 42 RMS(Cart)= 0.00002145 RMS(Int)= 0.34749056 Iteration 43 RMS(Cart)= 0.00002134 RMS(Int)= 0.34747228 Iteration 44 RMS(Cart)= 0.00002123 RMS(Int)= 0.34745409 Iteration 45 RMS(Cart)= 0.00002112 RMS(Int)= 0.34743600 Iteration 46 RMS(Cart)= 0.00002101 RMS(Int)= 0.34741800 Iteration 47 RMS(Cart)= 0.00002090 RMS(Int)= 0.34740010 Iteration 48 RMS(Cart)= 0.00002080 RMS(Int)= 0.34738228 Iteration 49 RMS(Cart)= 0.00002069 RMS(Int)= 0.34736457 Iteration 50 RMS(Cart)= 0.00002058 RMS(Int)= 0.34734694 Iteration 51 RMS(Cart)= 0.00002048 RMS(Int)= 0.34732940 Iteration 52 RMS(Cart)= 0.00002037 RMS(Int)= 0.34731196 Iteration 53 RMS(Cart)= 0.00002027 RMS(Int)= 0.34729460 Iteration 54 RMS(Cart)= 0.00002016 RMS(Int)= 0.34727733 Iteration 55 RMS(Cart)= 0.00002006 RMS(Int)= 0.34726016 Iteration 56 RMS(Cart)= 0.00001996 RMS(Int)= 0.34724307 Iteration 57 RMS(Cart)= 0.00001985 RMS(Int)= 0.34722607 Iteration 58 RMS(Cart)= 0.00001975 RMS(Int)= 0.34720916 Iteration 59 RMS(Cart)= 0.00001965 RMS(Int)= 0.34719233 Iteration 60 RMS(Cart)= 0.00001955 RMS(Int)= 0.34717560 Iteration 61 RMS(Cart)= 0.00001945 RMS(Int)= 0.34715894 Iteration 62 RMS(Cart)= 0.00001935 RMS(Int)= 0.34714238 Iteration 63 RMS(Cart)= 0.00001925 RMS(Int)= 0.34712590 Iteration 64 RMS(Cart)= 0.00001915 RMS(Int)= 0.34710950 Iteration 65 RMS(Cart)= 0.00001906 RMS(Int)= 0.34709319 Iteration 66 RMS(Cart)= 0.00001896 RMS(Int)= 0.34707696 Iteration 67 RMS(Cart)= 0.00001886 RMS(Int)= 0.34706082 Iteration 68 RMS(Cart)= 0.00001876 RMS(Int)= 0.34704476 Iteration 69 RMS(Cart)= 0.00001867 RMS(Int)= 0.34702878 Iteration 70 RMS(Cart)= 0.00001857 RMS(Int)= 0.34701289 Iteration 71 RMS(Cart)= 0.00001848 RMS(Int)= 0.34699707 Iteration 72 RMS(Cart)= 0.00001838 RMS(Int)= 0.34698134 Iteration 73 RMS(Cart)= 0.00001829 RMS(Int)= 0.34696569 Iteration 74 RMS(Cart)= 0.00001820 RMS(Int)= 0.34695012 Iteration 75 RMS(Cart)= 0.00001810 RMS(Int)= 0.34693462 Iteration 76 RMS(Cart)= 0.00001801 RMS(Int)= 0.34691921 Iteration 77 RMS(Cart)= 0.00001792 RMS(Int)= 0.34690388 Iteration 78 RMS(Cart)= 0.00001783 RMS(Int)= 0.34688862 Iteration 79 RMS(Cart)= 0.00001774 RMS(Int)= 0.34687344 Iteration 80 RMS(Cart)= 0.00001765 RMS(Int)= 0.34685834 Iteration 81 RMS(Cart)= 0.00001756 RMS(Int)= 0.34684332 Iteration 82 RMS(Cart)= 0.00001747 RMS(Int)= 0.34682837 Iteration 83 RMS(Cart)= 0.00001738 RMS(Int)= 0.34681351 Iteration 84 RMS(Cart)= 0.00001729 RMS(Int)= 0.34679871 Iteration 85 RMS(Cart)= 0.00001720 RMS(Int)= 0.34678399 Iteration 86 RMS(Cart)= 0.00001712 RMS(Int)= 0.34676935 Iteration 87 RMS(Cart)= 0.00001703 RMS(Int)= 0.34675478 Iteration 88 RMS(Cart)= 0.00001694 RMS(Int)= 0.34674029 Iteration 89 RMS(Cart)= 0.00001686 RMS(Int)= 0.34672587 Iteration 90 RMS(Cart)= 0.00001677 RMS(Int)= 0.34671152 Iteration 91 RMS(Cart)= 0.00001669 RMS(Int)= 0.34669725 Iteration 92 RMS(Cart)= 0.00001660 RMS(Int)= 0.34668305 Iteration 93 RMS(Cart)= 0.00001652 RMS(Int)= 0.34666892 Iteration 94 RMS(Cart)= 0.00001644 RMS(Int)= 0.34665486 Iteration 95 RMS(Cart)= 0.00001635 RMS(Int)= 0.34664088 Iteration 96 RMS(Cart)= 0.00001627 RMS(Int)= 0.34662696 New curvilinear step failed, DQL= 5.37D+00 SP=-2.14D-02. ITry= 4 IFail=1 DXMaxC= 4.36D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00705077 RMS(Int)= 0.34657419 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.34657164 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.34656910 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.34656658 Iteration 5 RMS(Cart)= 0.00000298 RMS(Int)= 0.34656407 Iteration 6 RMS(Cart)= 0.00000297 RMS(Int)= 0.34656157 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.34655909 Iteration 8 RMS(Cart)= 0.00000293 RMS(Int)= 0.34655662 Iteration 9 RMS(Cart)= 0.00000292 RMS(Int)= 0.34655416 Iteration 10 RMS(Cart)= 0.00000290 RMS(Int)= 0.34655172 Iteration 11 RMS(Cart)= 0.00000288 RMS(Int)= 0.34654929 Iteration 12 RMS(Cart)= 0.00000287 RMS(Int)= 0.34654688 Iteration 13 RMS(Cart)= 0.00000285 RMS(Int)= 0.34654447 Iteration 14 RMS(Cart)= 0.00000284 RMS(Int)= 0.34654209 Iteration 15 RMS(Cart)= 0.00000282 RMS(Int)= 0.34653971 Iteration 16 RMS(Cart)= 0.00000280 RMS(Int)= 0.34653735 Iteration 17 RMS(Cart)= 0.00000279 RMS(Int)= 0.34653500 Iteration 18 RMS(Cart)= 0.00000277 RMS(Int)= 0.34653266 Iteration 19 RMS(Cart)= 0.00000276 RMS(Int)= 0.34653034 Iteration 20 RMS(Cart)= 0.00000274 RMS(Int)= 0.34652803 Iteration 21 RMS(Cart)= 0.00000273 RMS(Int)= 0.34652573 Iteration 22 RMS(Cart)= 0.00000271 RMS(Int)= 0.34652345 Iteration 23 RMS(Cart)= 0.00000270 RMS(Int)= 0.34652118 Iteration 24 RMS(Cart)= 0.00000268 RMS(Int)= 0.34651892 Iteration 25 RMS(Cart)= 0.00000267 RMS(Int)= 0.34651667 Iteration 26 RMS(Cart)= 0.00000265 RMS(Int)= 0.34651444 Iteration 27 RMS(Cart)= 0.00000264 RMS(Int)= 0.34651222 Iteration 28 RMS(Cart)= 0.00000262 RMS(Int)= 0.34651001 Iteration 29 RMS(Cart)= 0.00000261 RMS(Int)= 0.34650781 Iteration 30 RMS(Cart)= 0.00000259 RMS(Int)= 0.34650562 Iteration 31 RMS(Cart)= 0.00000258 RMS(Int)= 0.34650345 Iteration 32 RMS(Cart)= 0.00000257 RMS(Int)= 0.34650129 Iteration 33 RMS(Cart)= 0.00000255 RMS(Int)= 0.34649914 Iteration 34 RMS(Cart)= 0.00000254 RMS(Int)= 0.34649700 Iteration 35 RMS(Cart)= 0.00000252 RMS(Int)= 0.34649488 Iteration 36 RMS(Cart)= 0.00000251 RMS(Int)= 0.34649276 Iteration 37 RMS(Cart)= 0.00000250 RMS(Int)= 0.34649066 Iteration 38 RMS(Cart)= 0.00000248 RMS(Int)= 0.34648857 Iteration 39 RMS(Cart)= 0.00000247 RMS(Int)= 0.34648649 Iteration 40 RMS(Cart)= 0.00000245 RMS(Int)= 0.34648443 Iteration 41 RMS(Cart)= 0.00000244 RMS(Int)= 0.34648237 Iteration 42 RMS(Cart)= 0.00000243 RMS(Int)= 0.34648032 Iteration 43 RMS(Cart)= 0.00000241 RMS(Int)= 0.34647829 Iteration 44 RMS(Cart)= 0.00000240 RMS(Int)= 0.34647627 Iteration 45 RMS(Cart)= 0.00000239 RMS(Int)= 0.34647426 Iteration 46 RMS(Cart)= 0.00000237 RMS(Int)= 0.34647226 Iteration 47 RMS(Cart)= 0.00000236 RMS(Int)= 0.34647027 Iteration 48 RMS(Cart)= 0.00000235 RMS(Int)= 0.34646829 Iteration 49 RMS(Cart)= 0.00000234 RMS(Int)= 0.34646633 Iteration 50 RMS(Cart)= 0.00000232 RMS(Int)= 0.34646437 Iteration 51 RMS(Cart)= 0.00000231 RMS(Int)= 0.34646242 Iteration 52 RMS(Cart)= 0.00000230 RMS(Int)= 0.34646049 Iteration 53 RMS(Cart)= 0.00000228 RMS(Int)= 0.34645857 Iteration 54 RMS(Cart)= 0.00000227 RMS(Int)= 0.34645665 Iteration 55 RMS(Cart)= 0.00000226 RMS(Int)= 0.34645475 Iteration 56 RMS(Cart)= 0.00000225 RMS(Int)= 0.34645286 Iteration 57 RMS(Cart)= 0.00000223 RMS(Int)= 0.34645098 Iteration 58 RMS(Cart)= 0.00000222 RMS(Int)= 0.34644911 Iteration 59 RMS(Cart)= 0.00000221 RMS(Int)= 0.34644725 Iteration 60 RMS(Cart)= 0.00000220 RMS(Int)= 0.34644540 Iteration 61 RMS(Cart)= 0.00000219 RMS(Int)= 0.34644356 Iteration 62 RMS(Cart)= 0.00000217 RMS(Int)= 0.34644172 Iteration 63 RMS(Cart)= 0.00000216 RMS(Int)= 0.34643990 Iteration 64 RMS(Cart)= 0.00000215 RMS(Int)= 0.34643809 Iteration 65 RMS(Cart)= 0.00000214 RMS(Int)= 0.34643629 Iteration 66 RMS(Cart)= 0.00000213 RMS(Int)= 0.34643450 Iteration 67 RMS(Cart)= 0.00000211 RMS(Int)= 0.34643272 Iteration 68 RMS(Cart)= 0.00000210 RMS(Int)= 0.34643095 Iteration 69 RMS(Cart)= 0.00000209 RMS(Int)= 0.34642919 Iteration 70 RMS(Cart)= 0.00000208 RMS(Int)= 0.34642744 Iteration 71 RMS(Cart)= 0.00000207 RMS(Int)= 0.34642570 Iteration 72 RMS(Cart)= 0.00000206 RMS(Int)= 0.34642397 Iteration 73 RMS(Cart)= 0.00000204 RMS(Int)= 0.34642225 Iteration 74 RMS(Cart)= 0.00000203 RMS(Int)= 0.34642053 Iteration 75 RMS(Cart)= 0.00000202 RMS(Int)= 0.34641883 Iteration 76 RMS(Cart)= 0.00000201 RMS(Int)= 0.34641714 Iteration 77 RMS(Cart)= 0.00000200 RMS(Int)= 0.34641545 Iteration 78 RMS(Cart)= 0.00000199 RMS(Int)= 0.34641378 Iteration 79 RMS(Cart)= 0.00000198 RMS(Int)= 0.34641211 Iteration 80 RMS(Cart)= 0.00000197 RMS(Int)= 0.34641046 Iteration 81 RMS(Cart)= 0.00000196 RMS(Int)= 0.34640881 Iteration 82 RMS(Cart)= 0.00000195 RMS(Int)= 0.34640717 Iteration 83 RMS(Cart)= 0.00000194 RMS(Int)= 0.34640554 Iteration 84 RMS(Cart)= 0.00000192 RMS(Int)= 0.34640392 Iteration 85 RMS(Cart)= 0.00000191 RMS(Int)= 0.34640231 Iteration 86 RMS(Cart)= 0.00000190 RMS(Int)= 0.34640070 Iteration 87 RMS(Cart)= 0.00000189 RMS(Int)= 0.34639911 Iteration 88 RMS(Cart)= 0.00000188 RMS(Int)= 0.34639753 Iteration 89 RMS(Cart)= 0.00000187 RMS(Int)= 0.34639595 Iteration 90 RMS(Cart)= 0.00000186 RMS(Int)= 0.34639438 Iteration 91 RMS(Cart)= 0.00000185 RMS(Int)= 0.34639282 Iteration 92 RMS(Cart)= 0.00000184 RMS(Int)= 0.34639127 Iteration 93 RMS(Cart)= 0.00000183 RMS(Int)= 0.34638973 Iteration 94 RMS(Cart)= 0.00000182 RMS(Int)= 0.34638820 Iteration 95 RMS(Cart)= 0.00000181 RMS(Int)= 0.34638667 Iteration 96 RMS(Cart)= 0.00000180 RMS(Int)= 0.34638515 Iteration 97 RMS(Cart)= 0.00000179 RMS(Int)= 0.34638365 Iteration 98 RMS(Cart)= 0.00000178 RMS(Int)= 0.34638215 Iteration 99 RMS(Cart)= 0.00000177 RMS(Int)= 0.34638065 Iteration100 RMS(Cart)= 0.00000176 RMS(Int)= 0.34637917 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 3.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00714507 RMS(Int)= 0.34472922 New curvilinear step failed, DQL= 5.37D+00 SP=-1.58D-03. ITry= 6 IFail=1 DXMaxC= 3.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.70D-03. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-3.72D-03. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00720505 RMS(Int)= 0.33923496 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.33920399 Iteration 3 RMS(Cart)= 0.00003992 RMS(Int)= 0.33917262 Iteration 4 RMS(Cart)= 0.00003995 RMS(Int)= 0.33914123 Iteration 5 RMS(Cart)= 0.00003996 RMS(Int)= 0.33910984 Iteration 6 RMS(Cart)= 0.00003997 RMS(Int)= 0.33907843 Iteration 7 RMS(Cart)= 0.00003998 RMS(Int)= 0.33904702 Iteration 8 RMS(Cart)= 0.00003999 RMS(Int)= 0.33901561 Iteration 9 RMS(Cart)= 0.00004000 RMS(Int)= 0.33898418 Iteration 10 RMS(Cart)= 0.00004001 RMS(Int)= 0.33895274 Iteration 11 RMS(Cart)= 0.00004003 RMS(Int)= 0.33892130 Iteration 12 RMS(Cart)= 0.00004004 RMS(Int)= 0.33888984 Iteration 13 RMS(Cart)= 0.00004005 RMS(Int)= 0.33885838 Iteration 14 RMS(Cart)= 0.00004007 RMS(Int)= 0.33882690 Iteration 15 RMS(Cart)= 0.00004009 RMS(Int)= 0.33879541 Iteration 16 RMS(Cart)= 0.00004010 RMS(Int)= 0.33876390 Iteration 17 RMS(Cart)= 0.00004012 RMS(Int)= 0.33873239 Iteration 18 RMS(Cart)= 0.00004014 RMS(Int)= 0.33870086 Iteration 19 RMS(Cart)= 0.00004016 RMS(Int)= 0.33866931 Iteration 20 RMS(Cart)= 0.00004018 RMS(Int)= 0.33863775 Iteration 21 RMS(Cart)= 0.00004020 RMS(Int)= 0.33860617 Iteration 22 RMS(Cart)= 0.00004022 RMS(Int)= 0.33857458 Iteration 23 RMS(Cart)= 0.00004024 RMS(Int)= 0.33854297 Iteration 24 RMS(Cart)= 0.00004026 RMS(Int)= 0.33851134 Iteration 25 RMS(Cart)= 0.00004029 RMS(Int)= 0.33847970 Iteration 26 RMS(Cart)= 0.00004031 RMS(Int)= 0.33844804 Iteration 27 RMS(Cart)= 0.00004034 RMS(Int)= 0.33841635 Iteration 28 RMS(Cart)= 0.00004036 RMS(Int)= 0.33838465 Iteration 29 RMS(Cart)= 0.00004039 RMS(Int)= 0.33835293 Iteration 30 RMS(Cart)= 0.00004041 RMS(Int)= 0.33832118 Iteration 31 RMS(Cart)= 0.00004044 RMS(Int)= 0.33828941 Iteration 32 RMS(Cart)= 0.00004047 RMS(Int)= 0.33825762 Iteration 33 RMS(Cart)= 0.00004050 RMS(Int)= 0.33822581 Iteration 34 RMS(Cart)= 0.00004053 RMS(Int)= 0.33819397 Iteration 35 RMS(Cart)= 0.00004056 RMS(Int)= 0.33816211 Iteration 36 RMS(Cart)= 0.00004060 RMS(Int)= 0.33813023 Iteration 37 RMS(Cart)= 0.00004063 RMS(Int)= 0.33809832 Iteration 38 RMS(Cart)= 0.00004066 RMS(Int)= 0.33806638 Iteration 39 RMS(Cart)= 0.00004070 RMS(Int)= 0.33803442 Iteration 40 RMS(Cart)= 0.00004073 RMS(Int)= 0.33800242 Iteration 41 RMS(Cart)= 0.00004077 RMS(Int)= 0.33797040 Iteration 42 RMS(Cart)= 0.00004081 RMS(Int)= 0.33793836 Iteration 43 RMS(Cart)= 0.00004084 RMS(Int)= 0.33790628 Iteration 44 RMS(Cart)= 0.00004088 RMS(Int)= 0.33787417 Iteration 45 RMS(Cart)= 0.00004092 RMS(Int)= 0.33784203 Iteration 46 RMS(Cart)= 0.00004096 RMS(Int)= 0.33780986 Iteration 47 RMS(Cart)= 0.00004101 RMS(Int)= 0.33777765 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.33774542 Iteration 49 RMS(Cart)= 0.00004109 RMS(Int)= 0.33771315 Iteration 50 RMS(Cart)= 0.00004114 RMS(Int)= 0.33768084 Iteration 51 RMS(Cart)= 0.00004118 RMS(Int)= 0.33764851 Iteration 52 RMS(Cart)= 0.00004123 RMS(Int)= 0.33761613 Iteration 53 RMS(Cart)= 0.00004127 RMS(Int)= 0.33758372 Iteration 54 RMS(Cart)= 0.00004132 RMS(Int)= 0.33755127 Iteration 55 RMS(Cart)= 0.00004137 RMS(Int)= 0.33751879 Iteration 56 RMS(Cart)= 0.00004142 RMS(Int)= 0.33748626 Iteration 57 RMS(Cart)= 0.00004147 RMS(Int)= 0.33745370 Iteration 58 RMS(Cart)= 0.00004152 RMS(Int)= 0.33742110 Iteration 59 RMS(Cart)= 0.00004157 RMS(Int)= 0.33738845 Iteration 60 RMS(Cart)= 0.00004162 RMS(Int)= 0.33735577 Iteration 61 RMS(Cart)= 0.00004168 RMS(Int)= 0.33732304 Iteration 62 RMS(Cart)= 0.00004173 RMS(Int)= 0.33729027 Iteration 63 RMS(Cart)= 0.00004179 RMS(Int)= 0.33725746 Iteration 64 RMS(Cart)= 0.00004185 RMS(Int)= 0.33722460 Iteration 65 RMS(Cart)= 0.00004190 RMS(Int)= 0.33719170 Iteration 66 RMS(Cart)= 0.00004196 RMS(Int)= 0.33715875 Iteration 67 RMS(Cart)= 0.00004202 RMS(Int)= 0.33712576 Iteration 68 RMS(Cart)= 0.00004208 RMS(Int)= 0.33709272 Iteration 69 RMS(Cart)= 0.00004214 RMS(Int)= 0.33705963 Iteration 70 RMS(Cart)= 0.00004220 RMS(Int)= 0.33702650 Iteration 71 RMS(Cart)= 0.00004227 RMS(Int)= 0.33699331 Iteration 72 RMS(Cart)= 0.00004233 RMS(Int)= 0.33696007 Iteration 73 RMS(Cart)= 0.00004240 RMS(Int)= 0.33692679 Iteration 74 RMS(Cart)= 0.00004246 RMS(Int)= 0.33689345 Iteration 75 RMS(Cart)= 0.00004253 RMS(Int)= 0.33686006 Iteration 76 RMS(Cart)= 0.00004259 RMS(Int)= 0.33682662 Iteration 77 RMS(Cart)= 0.00004267 RMS(Int)= 0.33679312 Iteration 78 RMS(Cart)= 0.00004272 RMS(Int)= 0.33675958 Iteration 79 RMS(Cart)= 0.00004282 RMS(Int)= 0.33672596 Iteration 80 RMS(Cart)= 0.00004284 RMS(Int)= 0.33669233 Iteration 81 RMS(Cart)= 0.00004300 RMS(Int)= 0.33665857 Iteration 82 RMS(Cart)= 0.00004292 RMS(Int)= 0.33662488 Iteration 83 RMS(Cart)= 0.00004323 RMS(Int)= 0.33659094 Iteration 84 RMS(Cart)= 0.00004284 RMS(Int)= 0.33655731 Iteration 85 RMS(Cart)= 0.00004343 RMS(Int)= 0.33652322 Iteration 86 RMS(Cart)= 0.00004283 RMS(Int)= 0.33648960 Iteration 87 RMS(Cart)= 0.00004267 RMS(Int)= 0.33645610 Iteration 88 RMS(Cart)= 0.00004244 RMS(Int)= 0.33642279 Iteration 89 RMS(Cart)= 0.00004333 RMS(Int)= 0.33638878 Iteration 90 RMS(Cart)= 0.00004394 RMS(Int)= 0.33635429 Iteration 91 RMS(Cart)= 0.00004362 RMS(Int)= 0.33632005 Iteration 92 RMS(Cart)= 0.00004309 RMS(Int)= 0.33628622 Iteration 93 RMS(Cart)= 0.00004337 RMS(Int)= 0.33625219 Iteration 94 RMS(Cart)= 0.00004375 RMS(Int)= 0.33621785 Iteration 95 RMS(Cart)= 0.00004380 RMS(Int)= 0.33618346 Iteration 96 RMS(Cart)= 0.00004368 RMS(Int)= 0.33614918 Iteration 97 RMS(Cart)= 0.00004335 RMS(Int)= 0.33611515 Iteration 98 RMS(Cart)= 0.00004372 RMS(Int)= 0.33608084 Iteration 99 RMS(Cart)= 0.00004360 RMS(Int)= 0.33604661 Iteration100 RMS(Cart)= 0.00004354 RMS(Int)= 0.33601243 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 5.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00714460 RMS(Int)= 0.33716112 Iteration 2 RMS(Cart)= 0.00131655 RMS(Int)= 0.33609887 Iteration 3 RMS(Cart)= 0.00158562 RMS(Int)= 0.33480403 Iteration 4 RMS(Cart)= 0.00178963 RMS(Int)= 0.33332193 Iteration 5 RMS(Cart)= 0.00188366 RMS(Int)= 0.33173738 Iteration 6 RMS(Cart)= 0.00189810 RMS(Int)= 0.60393988 Iteration 7 RMS(Cart)= 0.03219284 RMS(Int)= 0.58245077 Iteration 8 RMS(Cart)= 0.03346666 RMS(Int)= 0.57039609 Iteration 9 RMS(Cart)= 0.01258879 RMS(Int)= 0.54400125 Iteration 10 RMS(Cart)= 0.00213429 RMS(Int)= 0.50211490 Iteration 11 RMS(Cart)= 0.00194014 RMS(Int)= 0.45808273 Iteration 12 RMS(Cart)= 0.00162698 RMS(Int)= 0.42958203 Iteration 13 RMS(Cart)= 0.00048014 RMS(Int)= 0.42302627 Iteration 14 RMS(Cart)= 0.00033382 RMS(Int)= 0.41853596 Iteration 15 RMS(Cart)= 0.00029013 RMS(Int)= 0.41462452 Iteration 16 RMS(Cart)= 0.00026977 RMS(Int)= 0.41096502 Iteration 17 RMS(Cart)= 0.00025833 RMS(Int)= 0.40743247 Iteration 18 RMS(Cart)= 0.00025131 RMS(Int)= 0.40396098 Iteration 19 RMS(Cart)= 0.00024694 RMS(Int)= 0.40050423 Iteration 20 RMS(Cart)= 0.00024439 RMS(Int)= 0.39701726 Iteration 21 RMS(Cart)= 0.00024333 RMS(Int)= 0.39343820 Iteration 22 RMS(Cart)= 0.00024374 RMS(Int)= 0.38964618 Iteration 23 RMS(Cart)= 0.00024608 RMS(Int)= 0.38527704 Iteration 24 RMS(Cart)= 0.00025226 RMS(Int)= 0.37708963 Iteration 25 RMS(Cart)= 0.00028281 RMS(Int)= 0.21881110 New curvilinear step failed, DQL= 5.45D+00 SP=-1.94D-01. ITry=10 IFail=1 DXMaxC= 4.52D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02045205 RMS(Int)= 0.89386840 XScale= 1.39732980 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04885320 RMS(Int)= 0.87385993 XScale= 1.44295420 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.02733307 RMS(Int)= 0.87561417 XScale= 1.45902491 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.07622445 RMS(Int)= 0.86125669 XScale= 1.45985047 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.09413053 RMS(Int)= 0.85663339 XScale= 1.40834885 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.07150615 RMS(Int)= 0.86144804 XScale= 1.35902573 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01079130 RMS(Int)= 0.86229156 XScale= 1.35106368 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.01255466 RMS(Int)= 0.86324854 XScale= 1.34169750 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.01543580 RMS(Int)= 0.86432731 XScale= 1.33024696 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.02116311 RMS(Int)= 0.86546176 XScale= 1.31526066 RedQX1 iteration 2 Try 5 RMS(Cart)= 0.03880393 RMS(Int)= 0.86086911 XScale= 1.29575062 RedQX1 iteration 2 Try 6 RMS(Cart)= 0.21127067 RMS(Int)= 0.89653010 XScale= 1.01351176 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.05216578 RMS(Int)= 0.89398966 XScale= 1.02444929 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.05379134 RMS(Int)= 0.89275313 XScale= 1.02926972 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.05704671 RMS(Int)= 0.89127118 XScale= 1.02732550 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.06525603 RMS(Int)= 0.88564197 XScale= 1.01467556 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.09661928 RMS(Int)= 1.26069958 XScale= 0.97469370 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.01932386 RMS(Int)= 0.88083253 XScale= 1.00800662 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.02194211 RMS(Int)= 0.87139751 XScale= 0.99711587 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.01755369 RMS(Int)= 0.87368095 XScale= 0.99968897 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.02010822 RMS(Int)= 0.85982989 XScale= 0.98549139 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.01608658 RMS(Int)= 0.86316861 XScale= 0.98889923 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00321732 RMS(Int)= 0.87189604 XScale= 0.99783950 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00064346 RMS(Int)= 0.87333506 XScale= 0.99932970 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00064637 RMS(Int)= 0.87298115 XScale= 0.99896370 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00064120 RMS(Int)= 0.87298400 XScale= 0.99896665 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00012824 RMS(Int)= 0.87326529 XScale= 0.99925750 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00012835 RMS(Int)= 0.87319519 XScale= 0.99918505 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00012847 RMS(Int)= 0.87312478 XScale= 0.99911232 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00012858 RMS(Int)= 0.87305404 XScale= 0.99903932 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00012870 RMS(Int)= 0.87298297 XScale= 0.99896605 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00012788 RMS(Int)= 0.87298343 XScale= 0.99896652 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.87303993 XScale= 0.99902478 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00002558 RMS(Int)= 0.87302582 XScale= 0.99901022 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00002558 RMS(Int)= 0.87301169 XScale= 0.99899566 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.87301170 XScale= 0.99899567 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.87302299 XScale= 0.99900731 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.87302017 XScale= 0.99900440 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.87301735 XScale= 0.99900149 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000511 RMS(Int)= 0.87301452 XScale= 0.99899858 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.87301452 XScale= 0.99899858 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.87301678 XScale= 0.99900091 RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.87301622 XScale= 0.99900033 RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.87301565 XScale= 0.99899974 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.87301565 XScale= 0.99899974 RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.87301610 XScale= 0.99900021 RedQX1 iteration 18 Try 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.87301599 XScale= 0.99900009 RedQX1 iteration 18 Try 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.87301588 XScale= 0.99899998 RedQX1 iteration 19 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.87301588 XScale= 0.99899998 RedQX1 iteration 20 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.87301597 XScale= 0.99900007 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68703 0.00305 -0.00027 -0.00606 -0.12676 2.56026 R2 2.61656 0.00181 0.01549 -0.00328 0.01735 2.63391 R3 2.78234 -0.00059 -0.01716 0.00304 -0.01777 2.76456 R4 2.60870 0.00370 0.01516 0.00306 0.03226 2.64096 R5 2.87310 -0.01065 -0.06183 -0.03968 -0.11342 2.75968 R6 2.66645 -0.00113 -0.00770 0.00079 0.00461 2.67106 R7 2.05861 -0.00071 -0.00724 -0.00049 -0.00668 2.05194 R8 2.62655 0.00203 0.01539 -0.00261 0.01339 2.63994 R9 2.06007 -0.00040 -0.00649 0.00146 0.00357 2.06365 R10 2.66486 -0.00104 -0.00729 0.00048 -0.00021 2.66465 R11 2.06174 -0.00065 -0.00773 0.00089 0.00030 2.06204 R12 2.05758 -0.00066 -0.00678 -0.00040 -0.00628 2.05130 R13 2.11651 -0.00365 -0.01721 -0.01255 -0.18906 1.92745 R14 3.34010 0.00769 0.02683 0.04731 0.15278 3.49289 R15 2.21101 -0.00402 -0.01258 -0.04064 0.45677 2.66778 R16 3.31528 0.01042 0.02869 0.05503 0.23354 3.54882 R17 2.07497 -0.00074 -0.01450 0.00541 0.19573 2.27070 R18 2.20190 0.00011 0.02114 -0.08149 0.33759 2.53949 R19 2.92537 -0.03650 -0.17738 -0.00941 -0.11568 2.80969 R20 2.86923 -0.02427 -0.06020 0.01301 0.12790 2.99713 A1 2.10108 -0.00042 -0.00208 0.00001 0.01080 2.11188 A2 1.93597 0.00314 0.00306 0.01112 0.03184 1.96781 A3 2.24304 -0.00271 -0.00337 -0.01064 -0.05210 2.19094 A4 2.10899 -0.00075 0.00987 -0.00361 0.01534 2.12433 A5 1.94460 0.00214 -0.00286 0.00215 -0.03131 1.91329 A6 2.22944 -0.00141 -0.00713 0.00132 0.01179 2.24123 A7 2.06987 -0.00026 -0.01394 0.00437 -0.01610 2.05377 A8 2.12081 -0.00002 0.00999 -0.00835 0.00118 2.12199 A9 2.09212 0.00026 0.00354 0.00430 0.01236 2.10447 A10 2.10568 0.00058 0.00654 -0.00318 -0.01043 2.09525 A11 2.07882 -0.00021 -0.00576 0.00559 0.00940 2.08822 A12 2.09864 -0.00037 -0.00085 -0.00241 0.00049 2.09913 A13 2.10799 0.00050 0.00522 -0.00204 -0.00698 2.10101 A14 2.09681 -0.00029 -0.00033 -0.00221 -0.00126 2.09556 A15 2.07824 -0.00021 -0.00496 0.00429 0.00748 2.08572 A16 2.07090 0.00021 -0.00741 0.00405 -0.00907 2.06184 A17 2.11507 -0.00012 0.00592 -0.00490 0.00678 2.12185 A18 2.09693 -0.00010 0.00117 0.00103 -0.00032 2.09661 A19 2.16274 0.00143 0.01808 -0.02209 -0.09210 2.07064 A20 1.98706 -0.00489 -0.00932 -0.00510 -0.02868 1.95838 A21 1.81181 0.00348 0.03181 0.01812 -1.20035 0.61146 A22 2.10648 0.00058 -0.05057 -0.00346 0.00174 2.10822 A23 1.35452 0.00678 0.13903 0.08511 0.92075 2.27528 A24 1.77844 0.00194 0.06480 0.01584 0.11711 1.89554 A25 1.95461 -0.00117 0.01140 0.01461 -0.05422 1.90038 A26 1.93541 0.01945 0.27330 0.03946 -0.29921 1.63620 A27 1.62661 0.01391 0.22198 0.02953 1.07535 2.70196 A28 2.37280 -0.02134 -0.31837 -0.08093 -0.72798 1.64482 A29 1.74524 -0.00028 0.05660 0.03584 -0.08330 1.66194 A30 1.52147 0.00417 0.02827 0.05673 0.07701 1.59848 A31 1.58944 0.00025 -0.01900 -0.02418 -0.12290 1.46654 A32 1.55214 -0.00781 0.01898 -0.03184 0.12884 1.68097 A33 3.09998 0.02411 0.21759 0.06966 -0.99762 2.10236 A34 3.14157 -0.01296 -0.00001 -0.09595 -0.02963 3.11193 A35 1.58655 -0.02033 -0.16313 -0.03350 -0.55099 1.03556 A36 1.55506 0.02765 0.16315 0.08769 0.52505 2.08011 D1 0.06717 0.00305 0.04545 0.00820 0.15302 0.22019 D2 -3.05626 0.00398 0.10376 0.01561 0.22696 -2.82930 D3 -2.99694 0.00301 0.07946 0.00261 0.23611 -2.76083 D4 0.16282 0.00395 0.13777 0.01002 0.31005 0.47286 D5 -0.03127 -0.00225 -0.03318 -0.00848 -0.09870 -0.12997 D6 3.13579 -0.00140 -0.01522 -0.01681 -0.04268 3.09311 D7 3.01778 -0.00189 -0.07355 -0.00062 -0.18835 2.82943 D8 -0.09834 -0.00104 -0.05559 -0.00894 -0.13233 -0.23067 D9 -3.03457 0.01180 0.17589 0.13266 0.37412 -2.66044 D10 -0.13952 -0.00114 -0.10415 -0.00542 0.07149 -0.06803 D11 1.77902 0.00102 -0.01491 0.02113 -0.25820 1.52081 D12 0.19248 0.01160 0.21331 0.12576 0.45788 0.65035 D13 3.08753 -0.00134 -0.06673 -0.01232 0.15524 -3.04042 D14 -1.27713 0.00082 0.02251 0.01424 -0.17445 -1.45157 D15 -0.05495 -0.00179 -0.02525 -0.00014 -0.09727 -0.15221 D16 3.11671 -0.00098 -0.00665 -0.01252 -0.04529 3.07143 D17 3.06526 -0.00285 -0.09397 -0.00888 -0.18667 2.87859 D18 -0.04626 -0.00204 -0.07536 -0.02126 -0.13469 -0.18095 D19 -0.12448 -0.00407 -0.11807 -0.00937 -0.54664 -0.67112 D20 -3.08599 0.01198 0.12372 0.11801 0.74317 -2.34283 D21 1.65793 0.00137 0.03390 0.04429 0.50574 2.16367 D22 3.03683 -0.00307 -0.05459 -0.00125 -0.46634 2.57049 D23 0.07532 0.01299 0.18721 0.12613 0.82346 0.89878 D24 -1.46395 0.00237 0.09739 0.05240 0.58604 -0.87791 D25 0.00916 -0.00017 -0.00533 -0.00771 -0.00745 0.00170 D26 -3.12214 0.00034 0.00482 -0.00906 0.01890 -3.10324 D27 3.12119 -0.00097 -0.02355 0.00423 -0.05908 3.06211 D28 -0.01011 -0.00046 -0.01340 0.00288 -0.03272 -0.04283 D29 0.02583 0.00098 0.01660 0.00760 0.05499 0.08082 D30 -3.13334 0.00068 0.01187 0.01050 0.02689 -3.10645 D31 -3.12618 0.00046 0.00632 0.00901 0.02853 -3.09765 D32 -0.00217 0.00017 0.00159 0.01192 0.00042 -0.00174 D33 -0.01427 0.00027 0.00301 0.00051 -0.00491 -0.01918 D34 3.10212 -0.00057 -0.01471 0.00866 -0.05998 3.04214 D35 -3.13847 0.00056 0.00766 -0.00230 0.02312 -3.11534 D36 -0.02208 -0.00028 -0.01007 0.00585 -0.03195 -0.05402 D37 0.05645 -0.00104 0.02958 -0.00038 -0.31479 -0.25833 D38 -3.08512 0.00949 0.02965 0.07753 -0.34404 2.85403 D39 -2.48728 0.00589 0.05619 0.00351 3.08364 0.59636 D40 2.96029 -0.01335 -0.23652 -0.13645 -0.63954 2.32075 D41 -0.18128 -0.00282 -0.23644 -0.05854 -0.66879 -0.85007 D42 0.41655 -0.00643 -0.20990 -0.13256 2.75889 -3.10774 D43 -1.88244 -0.00423 -0.03897 -0.02823 0.97356 -0.90888 D44 1.25917 0.00630 -0.03890 0.04968 0.94431 2.20348 D45 1.85701 0.00270 -0.01236 -0.02434 -1.91120 -0.05419 D46 0.03704 0.00282 0.04876 0.00525 0.47118 0.50823 D47 0.98437 0.00984 4.49155 0.03270 -2.24939 -1.26502 D48 -3.12797 0.01616 0.16808 0.04433 1.35180 -1.77617 D49 2.93557 -0.01173 -0.24393 -0.14377 -0.76178 2.17380 D50 -2.40029 -0.00472 4.19886 -0.11632 2.80084 0.40055 D51 -0.22944 0.00160 -0.12461 -0.10469 0.11884 -0.11060 D52 -1.66640 -0.01213 -0.21924 -0.04615 -0.83753 -2.50393 D53 -0.71908 -0.00512 4.22355 -0.01871 2.72509 2.00601 D54 1.45177 0.00120 -0.09992 -0.00708 0.04309 1.49486 Item Value Threshold Converged? Maximum Force 0.036505 0.000450 NO RMS Force 0.008114 0.000300 NO Maximum Displacement 2.314698 0.001800 NO RMS Displacement 0.474379 0.001200 NO Predicted change in Energy=-1.951833D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.069129 -1.422086 -0.172248 2 6 0 -2.720338 -1.442777 -0.298376 3 6 0 -1.937328 -0.324257 -0.000199 4 6 0 -2.605053 0.894342 0.258716 5 6 0 -4.000180 0.950847 0.213690 6 6 0 -4.755072 -0.222070 0.007033 7 6 0 -4.644660 -2.759641 -0.031133 8 6 0 -2.302143 -2.712539 -0.886143 9 1 0 -0.852890 -0.362259 -0.040122 10 1 0 -2.023764 1.796709 0.459658 11 1 0 -4.514626 1.898473 0.381121 12 1 0 -5.838568 -0.189878 0.064642 13 1 0 -5.601618 -2.915938 -0.347559 14 16 0 -3.368998 -4.088611 -0.182610 15 1 0 -4.076879 -1.666828 0.659057 16 8 0 -4.192299 -5.174128 0.412772 17 8 0 -1.895126 -3.853095 0.353735 18 1 0 -1.412783 -2.876223 -0.094880 19 1 0 -1.686441 -3.487631 -1.795013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354833 0.000000 3 C 2.404039 1.397534 0.000000 4 C 2.774002 2.405362 1.413463 0.000000 5 C 2.405101 2.762180 2.434542 1.396996 0.000000 6 C 1.393807 2.392393 2.819606 2.435631 1.410071 7 C 1.462944 2.347034 3.641662 4.194711 3.773991 8 C 2.301555 1.460360 2.573301 3.796320 4.184896 9 H 3.388935 2.172918 1.085838 2.176793 3.419664 10 H 3.865677 3.399132 2.171966 1.092035 2.163840 11 H 3.395703 3.852939 3.424676 2.160956 1.091185 12 H 2.169186 3.380074 3.904092 3.415965 2.168672 13 H 2.147289 3.236417 4.501610 4.885202 4.222751 14 S 2.756928 2.726646 4.031540 5.060455 5.094269 15 H 0.866618 1.675434 2.610515 2.980962 2.656398 16 O 3.799373 4.073743 5.364390 6.274505 6.131219 17 O 3.303445 2.629802 3.546794 4.801165 5.246782 18 H 3.029302 1.950865 2.607037 3.970352 4.629935 19 H 3.546413 2.736840 3.645715 4.925783 5.393363 6 7 8 9 10 6 C 0.000000 7 C 2.540259 0.000000 8 C 3.607916 2.494123 0.000000 9 H 3.904984 4.486094 2.887888 0.000000 10 H 3.426423 5.279232 4.714021 2.506366 0.000000 11 H 2.166670 4.678129 5.269011 4.323965 2.494177 12 H 1.085504 2.835184 4.446809 4.989757 4.319177 13 H 2.845927 1.019962 3.349325 5.400574 5.971740 14 S 4.111850 1.848357 1.877955 4.498533 6.071174 15 H 1.724067 1.411729 2.575042 3.547513 4.031268 16 O 5.000422 2.496283 3.364415 5.874593 7.300500 17 O 4.635066 2.983907 1.733156 3.664330 5.652261 18 H 4.269169 3.234607 1.201603 2.576139 4.745219 19 H 4.829882 3.520271 1.343838 3.679999 5.755135 11 12 13 14 15 11 H 0.000000 12 H 2.492828 0.000000 13 H 4.989096 2.767211 0.000000 14 S 6.121719 4.621692 2.527244 0.000000 15 H 3.602810 2.374502 2.213229 2.659800 0.000000 16 O 7.080013 5.260622 2.768340 1.486826 3.517831 17 O 6.320053 5.390127 3.886921 1.586011 3.103712 18 H 5.713644 5.179717 4.196636 2.303119 3.021334 19 H 6.460984 5.619044 4.213143 2.406661 3.879688 16 17 18 19 16 O 0.000000 17 O 2.650587 0.000000 18 H 3.641948 1.178215 0.000000 19 H 3.741378 2.189574 1.827337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706797 0.751048 0.211552 2 6 0 -0.684761 -0.603432 0.233296 3 6 0 -1.809903 -1.361972 -0.101029 4 6 0 -3.032954 -0.677142 -0.282768 5 6 0 -3.087231 0.710372 -0.129604 6 6 0 -1.909614 1.447941 0.110211 7 6 0 0.628102 1.336597 0.087534 8 6 0 0.596440 -1.064685 0.760952 9 1 0 -1.772089 -2.446249 -0.145276 10 1 0 -3.939802 -1.241880 -0.509127 11 1 0 -4.037627 1.235531 -0.237496 12 1 0 -1.941984 2.532640 0.136637 13 1 0 0.791761 2.266536 0.473216 14 16 0 1.958729 0.053945 0.113227 15 1 0 -0.479207 0.822765 -0.621566 16 8 0 3.032524 0.921246 -0.439408 17 8 0 1.710864 -1.374548 -0.529735 18 1 0 0.742985 -1.890556 -0.099461 19 1 0 1.389502 -1.747844 1.603715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5482565 0.7136414 0.5848180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5779723151 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 0.017560 -0.010731 0.017329 Ang= 3.08 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.506633602089 A.U. after 41 cycles NFock= 40 Conv=0.48D-08 -V/T= 1.0148 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 -0.081845860 0.015336240 -0.110079086 2 6 0.162047032 -0.072122996 -0.135294311 3 6 0.003725672 0.064563969 0.008137225 4 6 0.050352856 -0.033871518 -0.009627853 5 6 -0.054021324 -0.023191593 -0.001569676 6 6 -0.024069598 0.122619941 -0.014262049 7 6 0.006763545 -0.126520744 -0.060531416 8 6 -0.016175228 0.055893879 -0.133701810 9 1 -0.001131392 -0.000657995 0.001045660 10 1 -0.000910094 -0.001541680 0.000668349 11 1 0.000985623 -0.001926483 -0.000567997 12 1 -0.002898207 -0.000570495 -0.002276525 13 1 -0.025090281 -0.012534356 -0.000080417 14 16 -0.102482292 0.084737649 0.036225644 15 1 0.002548969 -0.021637976 0.264854077 16 8 0.048925343 0.002205074 -0.027831991 17 8 -0.006742273 -0.158984084 0.129593082 18 1 0.072734196 0.031472274 0.004931289 19 1 -0.032716687 0.076730894 0.050367805 ------------------------------------------------------------------- Cartesian Forces: Max 0.264854077 RMS 0.071157822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.227679975 RMS 0.059431797 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 4.27D-01 DEPred=-1.95D+00 R=-2.19D-01 Trust test=-2.19D-01 RLast= 7.54D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97433. Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 1 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 2 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 3 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 4 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 5 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 6 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 7 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 8 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry= 9 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.11420346 RMS(Int)= 0.67796769 Iteration 2 RMS(Cart)= 0.08947516 RMS(Int)= 0.67272821 Iteration 3 RMS(Cart)= 0.07939059 RMS(Int)= 0.67454247 Iteration 4 RMS(Cart)= 0.05498762 RMS(Int)= 0.67295569 Iteration 5 RMS(Cart)= 0.06931555 RMS(Int)= 0.64411231 Iteration 6 RMS(Cart)= 0.03392140 RMS(Int)= 0.62665067 Iteration 7 RMS(Cart)= 0.02504557 RMS(Int)= 0.60702042 Iteration 8 RMS(Cart)= 0.01910684 RMS(Int)= 0.58967051 Iteration 9 RMS(Cart)= 0.01229775 RMS(Int)= 0.57764826 Iteration 10 RMS(Cart)= 0.00566018 RMS(Int)= 0.56908277 Iteration 11 RMS(Cart)= 0.00218097 RMS(Int)= 0.56455738 Iteration 12 RMS(Cart)= 0.00109255 RMS(Int)= 0.56194014 Iteration 13 RMS(Cart)= 0.00072727 RMS(Int)= 0.56002560 Iteration 14 RMS(Cart)= 0.00057128 RMS(Int)= 0.55839842 Iteration 15 RMS(Cart)= 0.00048555 RMS(Int)= 0.55691199 Iteration 16 RMS(Cart)= 0.00042882 RMS(Int)= 0.55550571 Iteration 17 RMS(Cart)= 0.00038692 RMS(Int)= 0.55414858 Iteration 18 RMS(Cart)= 0.00035373 RMS(Int)= 0.55282207 Iteration 19 RMS(Cart)= 0.00032618 RMS(Int)= 0.55151331 Iteration 20 RMS(Cart)= 0.00030258 RMS(Int)= 0.55021160 Iteration 21 RMS(Cart)= 0.00028190 RMS(Int)= 0.54890600 Iteration 22 RMS(Cart)= 0.00026350 RMS(Int)= 0.54740370 Iteration 23 RMS(Cart)= 0.01678639 RMS(Int)= 0.51914510 Iteration 24 RMS(Cart)= 0.00321319 RMS(Int)= 0.47923441 Iteration 25 RMS(Cart)= 0.00100559 RMS(Int)= 0.43642941 Iteration 26 RMS(Cart)= 0.00083196 RMS(Int)= 0.39653007 Iteration 27 RMS(Cart)= 0.00076437 RMS(Int)= 0.35993233 Iteration 28 RMS(Cart)= 0.00066603 RMS(Int)= 0.32822738 Iteration 29 RMS(Cart)= 0.00051524 RMS(Int)= 0.30411085 Iteration 30 RMS(Cart)= 0.00009649 RMS(Int)= 0.30045167 Iteration 31 RMS(Cart)= 0.00009391 RMS(Int)= 0.29808307 Iteration 32 RMS(Cart)= 0.00010622 RMS(Int)= 0.29590835 Iteration 33 RMS(Cart)= 0.00011671 RMS(Int)= 0.29386936 Iteration 34 RMS(Cart)= 0.00012522 RMS(Int)= 0.29193998 Iteration 35 RMS(Cart)= 0.00013218 RMS(Int)= 0.29010104 Iteration 36 RMS(Cart)= 0.00013830 RMS(Int)= 0.28831924 Iteration 37 RMS(Cart)= 0.00014530 RMS(Int)= 0.56014427 Iteration 38 RMS(Cart)= 0.00006578 RMS(Int)= 0.55651175 Iteration 39 RMS(Cart)= 0.00006454 RMS(Int)= 0.54908910 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.54528794 Iteration 41 RMS(Cart)= 0.00006227 RMS(Int)= 0.54105908 Iteration 42 RMS(Cart)= 0.00006086 RMS(Int)= 0.53697877 Iteration 43 RMS(Cart)= 0.00005962 RMS(Int)= 0.53295368 New curvilinear step failed, DQL= 5.45D+00 SP=-6.62D-01. ITry=10 IFail=1 DXMaxC= 2.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T RedQX1 iteration 1 Try 1 RMS(Cart)= 0.05514369 RMS(Int)= 0.67003896 XScale= 10.18384034 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.05493621 RMS(Int)= 0.64489884 XScale= 5.00272925 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.05470542 RMS(Int)= 0.62679033 XScale= 3.31291234 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.05637680 RMS(Int)= 0.61584856 XScale= 2.46259370 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.07236582 RMS(Int)= 0.61142059 XScale= 1.87456295 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.06512556 RMS(Int)= 0.60929750 XScale= 1.68215565 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01343079 RMS(Int)= 0.60808673 XScale= 1.69577444 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.01474070 RMS(Int)= 0.60626026 XScale= 1.74316159 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.01436049 RMS(Int)= 0.60496291 XScale= 1.90618428 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.01166804 RMS(Int)= 0.60714029 XScale= 2.08787966 RedQX1 iteration 2 Try 5 RMS(Cart)= 0.04231471 RMS(Int)= 0.60736769 XScale= 2.12711852 RedQX1 iteration 2 Try 6 RMS(Cart)= 0.01534716 RMS(Int)= 0.60713505 XScale= 2.10258082 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00208322 RMS(Int)= 0.60697597 XScale= 2.08634523 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00211718 RMS(Int)= 0.60680383 XScale= 2.06829595 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00242492 RMS(Int)= 0.60660086 XScale= 2.04783748 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00347676 RMS(Int)= 0.60633482 XScale= 2.02425635 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00711680 RMS(Int)= 0.60592225 XScale= 1.99805739 RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00604044 RMS(Int)= 0.60583964 XScale= 2.01266978 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00054909 RMS(Int)= 0.60588292 XScale= 2.01785690 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00069788 RMS(Int)= 0.60593560 XScale= 2.02330213 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00095480 RMS(Int)= 0.60599957 XScale= 2.02887204 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00141592 RMS(Int)= 0.60607754 XScale= 2.03413207 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00246946 RMS(Int)= 0.60617315 XScale= 2.03703185 RedQX1 iteration 4 Try 6 RMS(Cart)= 0.00126507 RMS(Int)= 0.60615502 XScale= 2.03019606 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00019582 RMS(Int)= 0.60614061 XScale= 2.02892757 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00024392 RMS(Int)= 0.60612435 XScale= 2.02765693 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00031639 RMS(Int)= 0.60610588 XScale= 2.02644845 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00043611 RMS(Int)= 0.60608500 XScale= 2.02548734 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00068858 RMS(Int)= 0.60606352 XScale= 2.02557367 RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00028307 RMS(Int)= 0.60607534 XScale= 2.02792468 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006913 RMS(Int)= 0.60607949 XScale= 2.02822640 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00008271 RMS(Int)= 0.60608395 XScale= 2.02850693 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00010148 RMS(Int)= 0.60608870 XScale= 2.02873945 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00012963 RMS(Int)= 0.60609350 XScale= 2.02885610 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00018116 RMS(Int)= 0.60609702 XScale= 2.02859520 RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00006872 RMS(Int)= 0.60609191 XScale= 2.02789730 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.60609080 XScale= 2.02783683 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.60608966 XScale= 2.02778766 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00002985 RMS(Int)= 0.60608853 XScale= 2.02775909 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00003568 RMS(Int)= 0.60608755 XScale= 2.02777323 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00004442 RMS(Int)= 0.60608731 XScale= 2.02790949 RedQX1 iteration 7 Try 6 RMS(Cart)= 0.00002220 RMS(Int)= 0.60608912 XScale= 2.02810274 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.60608939 XScale= 2.02811131 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.60608965 XScale= 2.02811533 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.60608988 XScale= 2.02811186 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000920 RMS(Int)= 0.60609002 XScale= 2.02809422 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00001012 RMS(Int)= 0.60608987 XScale= 2.02803995 RedQX1 iteration 8 Try 6 RMS(Cart)= 0.00000804 RMS(Int)= 0.60608930 XScale= 2.02798985 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.60608924 XScale= 2.02798990 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.60608919 XScale= 2.02799150 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.60608916 XScale= 2.02799550 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.60608916 XScale= 2.02800377 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.60608926 XScale= 2.02802214 RedQX1 iteration 9 Try 6 RMS(Cart)= 0.00000279 RMS(Int)= 0.60608942 XScale= 2.02803389 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.60608943 XScale= 2.02803319 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.60608944 XScale= 2.02803202 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.60608944 XScale= 2.02803015 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.60608943 XScale= 2.02802711 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.60608939 XScale= 2.02802154 RedQX1 iteration 10 Try 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.60608934 XScale= 2.02801921 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.60608934 XScale= 2.02801958 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.60608934 XScale= 2.02802009 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.60608934 XScale= 2.02802079 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.60608935 XScale= 2.02802178 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.60608937 XScale= 2.02802334 RedQX1 iteration 11 Try 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.60608938 XScale= 2.02802366 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.60608938 XScale= 2.02802351 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56026 0.12822 0.12351 0.00000 0.14220 2.70247 R2 2.63391 0.09111 -0.01690 0.00000 -0.02636 2.60755 R3 2.76456 0.12869 0.01732 0.00000 0.09680 2.86137 R4 2.64096 0.03068 -0.03143 0.00000 -0.05042 2.59054 R5 2.75968 -0.07912 0.11051 0.00000 0.09831 2.85799 R6 2.67106 -0.02699 -0.00449 0.00000 0.00210 2.67316 R7 2.05194 -0.00115 0.00650 0.00000 0.00650 2.05844 R8 2.63994 0.04809 -0.01305 0.00000 0.01174 2.65168 R9 2.06365 -0.00164 -0.00348 0.00000 -0.00348 2.06016 R10 2.66465 -0.02947 0.00020 0.00000 0.01553 2.68017 R11 2.06204 -0.00222 -0.00029 0.00000 -0.00029 2.06175 R12 2.05130 0.00276 0.00612 0.00000 0.00612 2.05742 R13 1.92745 0.02549 0.18420 0.00000 0.18420 2.11165 R14 3.49289 -0.02700 -0.14886 0.00000 -0.13087 3.36202 R15 2.66778 0.11376 -0.44504 0.00000 -0.44504 2.22274 R16 3.54882 0.17708 -0.22755 0.00000 -0.32494 3.22388 R17 2.27070 0.05279 -0.19070 0.00000 -0.19070 2.08000 R18 2.53949 -0.09331 -0.32892 0.00000 -0.32892 2.21056 R19 2.80969 -0.03985 0.11271 0.00000 0.11271 2.92240 R20 2.99713 0.01395 -0.12462 0.00000 -0.12462 2.87251 A1 2.11188 -0.02646 -0.01052 0.00000 -0.03033 2.08155 A2 1.96781 -0.00001 -0.03103 0.00000 0.04290 2.01071 A3 2.19094 0.03059 0.05076 0.00000 -0.00142 2.18952 A4 2.12433 -0.01065 -0.01495 0.00000 0.03876 2.16309 A5 1.91329 -0.01464 0.03050 0.00000 -0.14341 1.76988 A6 2.24123 0.02516 -0.01149 0.00000 0.10306 2.34428 A7 2.05377 0.00115 0.01568 0.00000 -0.02542 2.02835 A8 2.12199 -0.00078 -0.00115 0.00000 0.02278 2.14476 A9 2.10447 -0.00051 -0.01204 0.00000 0.00381 2.10828 A10 2.09525 0.02372 0.01017 0.00000 0.01378 2.10902 A11 2.08822 -0.01194 -0.00916 0.00000 -0.01090 2.07732 A12 2.09913 -0.01191 -0.00048 0.00000 -0.00307 2.09606 A13 2.10101 0.01601 0.00680 0.00000 0.02347 2.12448 A14 2.09556 -0.00761 0.00123 0.00000 -0.00677 2.08879 A15 2.08572 -0.00827 -0.00728 0.00000 -0.01593 2.06979 A16 2.06184 -0.00599 0.00883 0.00000 -0.00839 2.05345 A17 2.12185 0.00146 -0.00661 0.00000 0.00229 2.12414 A18 2.09661 0.00435 0.00031 0.00000 0.00745 2.10406 A19 2.07064 -0.04840 0.08974 0.00000 -0.24957 1.82106 A20 1.95838 0.00268 0.02794 0.00000 -0.06748 1.89090 A21 0.61146 0.22768 1.16954 0.00000 -0.06935 0.54211 A22 2.10822 0.01485 -0.00170 0.00000 0.42106 2.52928 A23 2.27528 0.01162 -0.89712 0.00000 -0.44231 1.83297 A24 1.89554 -0.04220 -0.11410 0.00000 0.01568 1.91122 A25 1.90038 0.03105 0.05283 0.00000 0.10639 2.00678 A26 1.63620 -0.00668 0.29153 0.00000 -0.22347 1.41273 A27 2.70196 -0.05076 -1.04774 0.00000 -0.52250 2.17946 A28 1.64482 0.06492 0.70929 0.00000 0.73392 2.37875 A29 1.66194 0.01421 0.08116 0.00000 0.26183 1.92377 A30 1.59848 0.00019 -0.07503 0.00000 -0.06869 1.52980 A31 1.46654 -0.00063 0.11975 0.00000 0.06119 1.52772 A32 1.68097 -0.01527 -0.12553 0.00000 -0.02654 1.65443 A33 2.10236 0.11343 0.97201 0.00000 0.76888 2.87123 A34 3.11193 0.08215 0.02887 0.00000 -0.01091 3.10102 A35 1.03556 0.18093 0.53685 0.00000 0.31427 1.34983 A36 2.08011 -0.10862 -0.51157 0.00000 -0.32881 1.75129 D1 0.22019 0.01214 -0.14909 0.00000 -0.08958 0.13061 D2 -2.82930 0.01205 -0.22114 0.00000 -0.07958 -2.90888 D3 -2.76083 -0.01720 -0.23005 0.00000 -0.19625 -2.95708 D4 0.47286 -0.01728 -0.30209 0.00000 -0.18625 0.28661 D5 -0.12997 -0.01412 0.09617 0.00000 0.03752 -0.09246 D6 3.09311 -0.01171 0.04159 0.00000 0.01526 3.10837 D7 2.82943 0.01523 0.18351 0.00000 0.15983 2.98926 D8 -0.23067 0.01763 0.12893 0.00000 0.13757 -0.09310 D9 -2.66044 0.05435 -0.36452 0.00000 -0.15364 -2.81408 D10 -0.06803 0.00796 -0.06965 0.00000 0.16957 0.10154 D11 1.52081 0.01600 0.25157 0.00000 0.28327 1.80409 D12 0.65035 0.02985 -0.44612 0.00000 -0.26511 0.38524 D13 -3.04042 -0.01654 -0.15126 0.00000 0.05810 -2.98232 D14 -1.45157 -0.00849 0.16997 0.00000 0.17180 -1.27978 D15 -0.15221 -0.00445 0.09477 0.00000 0.08018 -0.07204 D16 3.07143 -0.00240 0.04413 0.00000 0.06196 3.13339 D17 2.87859 -0.00715 0.18188 0.00000 0.05087 2.92946 D18 -0.18095 -0.00510 0.13124 0.00000 0.03265 -0.14830 D19 -0.67112 0.03332 0.53261 0.00000 0.05235 -0.61877 D20 -2.34283 -0.03638 -0.72409 0.00000 -0.66987 -3.01270 D21 2.16367 0.00369 -0.49276 0.00000 -0.30158 1.86208 D22 2.57049 0.03589 0.45437 0.00000 0.07080 2.64129 D23 0.89878 -0.03381 -0.80232 0.00000 -0.65142 0.24736 D24 -0.87791 0.00626 -0.57099 0.00000 -0.28314 -1.16104 D25 0.00170 -0.00276 0.00726 0.00000 -0.01844 -0.01674 D26 -3.10324 0.00133 -0.01841 0.00000 -0.01273 -3.11597 D27 3.06211 -0.00480 0.05756 0.00000 0.00034 3.06245 D28 -0.04283 -0.00071 0.03188 0.00000 0.00605 -0.03678 D29 0.08082 0.00394 -0.05358 0.00000 -0.03231 0.04851 D30 -3.10645 0.00703 -0.02620 0.00000 -0.00399 -3.11045 D31 -3.09765 -0.00017 -0.02779 0.00000 -0.03824 -3.13589 D32 -0.00174 0.00292 -0.00041 0.00000 -0.00992 -0.01167 D33 -0.01918 0.00898 0.00478 0.00000 0.02789 0.00871 D34 3.04214 0.00648 0.05844 0.00000 0.04964 3.09178 D35 -3.11534 0.00590 -0.02253 0.00000 -0.00036 -3.11570 D36 -0.05402 0.00340 0.03113 0.00000 0.02139 -0.03263 D37 -0.25833 0.02413 0.30671 0.00000 -0.12466 -0.38299 D38 2.85403 0.10522 0.33521 0.00000 -0.09588 2.75815 D39 0.59636 0.19044 -3.00448 0.00000 -1.19464 -0.59828 D40 2.32075 -0.04590 0.62312 0.00000 0.05057 2.37132 D41 -0.85007 0.03519 0.65162 0.00000 0.07935 -0.77072 D42 -3.10774 0.12041 -2.68807 0.00000 -1.01941 2.15603 D43 -0.90888 -0.21210 -0.94856 0.00000 -0.04765 -0.95653 D44 2.20348 -0.13101 -0.92007 0.00000 -0.01887 2.18461 D45 -0.05419 -0.04579 1.86214 0.00000 -1.11763 -1.17182 D46 0.50823 -0.00312 -0.45909 0.00000 0.09954 0.60776 D47 -1.26502 -0.01585 2.19164 0.00000 -1.25775 -2.52277 D48 -1.77617 -0.03692 -1.31709 0.00000 -0.81617 -2.59234 D49 2.17380 0.01587 0.74222 0.00000 0.24309 2.41688 D50 0.40055 0.00315 -2.72894 0.00000 -1.11420 -0.71365 D51 -0.11060 -0.01793 -0.11579 0.00000 -0.67262 -0.78322 D52 -2.50393 0.02327 0.81603 0.00000 0.53647 -1.96746 D53 2.00601 0.01055 -2.65513 0.00000 -0.82082 1.18519 D54 1.49486 -0.01053 -0.04198 0.00000 -0.37924 1.11562 Item Value Threshold Converged? Maximum Force 0.227680 0.000450 NO RMS Force 0.059432 0.000300 NO Maximum Displacement 1.699993 0.001800 NO RMS Displacement 0.256459 0.001200 NO Predicted change in Energy=-8.979635D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.023688 -1.446829 -0.089390 2 6 0 -2.594846 -1.404228 -0.131041 3 6 0 -1.857117 -0.265563 0.065022 4 6 0 -2.589926 0.932956 0.231042 5 6 0 -3.991938 0.932725 0.173109 6 6 0 -4.731229 -0.265994 0.005597 7 6 0 -4.627474 -2.835392 -0.082596 8 6 0 -2.266298 -2.813374 -0.571113 9 1 0 -0.768262 -0.254122 0.036837 10 1 0 -2.048518 1.869557 0.365844 11 1 0 -4.536956 1.872414 0.274558 12 1 0 -5.819845 -0.249990 0.009491 13 1 0 -5.687632 -2.677733 -0.398629 14 16 0 -3.305788 -4.019962 0.040490 15 1 0 -4.336944 -1.860111 0.507252 16 8 0 -4.198881 -5.152488 0.598464 17 8 0 -1.979455 -4.752693 -0.080127 18 1 0 -1.247363 -2.457089 -0.355834 19 1 0 -1.885735 -3.109671 -1.636835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430083 0.000000 3 C 2.472501 1.370854 0.000000 4 C 2.796734 2.365070 1.414574 0.000000 5 C 2.394199 2.739657 2.450518 1.403209 0.000000 6 C 1.379858 2.424537 2.874727 2.464444 1.418287 7 C 1.514170 2.486394 3.781625 4.295394 3.829882 8 C 2.277701 1.512383 2.657713 3.844890 4.191057 9 H 3.469334 2.165025 1.089279 2.182963 3.437916 10 H 3.886766 3.356045 2.164687 1.090192 2.166030 11 H 3.378354 3.830493 3.434587 2.162267 1.091032 12 H 2.160643 3.428211 3.963147 3.446857 2.183307 13 H 2.092717 3.355405 4.550426 4.798889 4.029599 14 S 2.674559 2.716050 4.024271 5.008010 5.001750 15 H 0.790515 1.910538 2.981224 3.305993 2.833834 16 O 3.773028 4.141806 5.445222 6.305264 6.103570 17 O 3.886864 3.404925 4.491143 5.726788 6.036405 18 H 2.966412 1.724749 2.313375 3.693143 4.393554 19 H 3.119370 2.383021 3.314526 4.508622 4.904381 6 7 8 9 10 6 C 0.000000 7 C 2.573003 0.000000 8 C 3.591327 2.411283 0.000000 9 H 3.963108 4.644430 3.027125 0.000000 10 H 3.447797 5.384112 4.780708 2.501463 0.000000 11 H 2.163994 4.722201 5.275192 4.333788 2.490114 12 H 1.088740 2.848601 4.419924 5.051658 4.340781 13 H 2.625755 1.117438 3.428363 5.501247 5.874131 14 S 4.015641 1.779104 1.706005 4.540991 6.031005 15 H 1.717070 1.176223 2.521737 3.941571 4.378050 16 O 4.951031 2.452849 3.251805 6.006542 7.347604 17 O 5.264036 3.269259 2.020966 4.660236 6.637609 18 H 4.131447 3.412173 1.100688 2.288404 4.458984 19 H 4.345218 3.163546 1.169779 3.493434 5.369351 11 12 13 14 15 11 H 0.000000 12 H 2.494126 0.000000 13 H 4.741420 2.465355 0.000000 14 S 6.024172 4.531460 2.769040 0.000000 15 H 3.745116 2.244827 1.820298 2.438464 0.000000 16 O 7.040486 5.197008 3.055321 1.546468 3.296532 17 O 7.110460 5.918695 4.261160 1.520067 3.777539 18 H 5.473884 5.090416 4.445954 2.614720 3.262946 19 H 5.958486 5.134723 4.021709 2.378782 3.488114 16 17 18 19 16 O 0.000000 17 O 2.355032 0.000000 18 H 4.109418 2.425236 0.000000 19 H 3.810552 2.265313 1.573004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762939 0.715352 0.179779 2 6 0 -0.782062 -0.710650 0.073527 3 6 0 -1.908978 -1.442874 -0.196937 4 6 0 -3.119721 -0.716729 -0.285455 5 6 0 -3.142282 0.671599 -0.082897 6 6 0 -1.955414 1.409319 0.159287 7 6 0 0.615542 1.339462 0.234447 8 6 0 0.633330 -1.059598 0.476271 9 1 0 -1.902540 -2.528850 -0.281458 10 1 0 -4.047665 -1.256704 -0.474836 11 1 0 -4.091003 1.208586 -0.126789 12 1 0 -1.989232 2.492093 0.267964 13 1 0 0.441328 2.358530 0.658496 14 16 0 1.821271 0.057324 -0.025458 15 1 0 -0.356279 1.095379 -0.381579 16 8 0 2.937685 1.021887 -0.488925 17 8 0 2.575887 -1.262087 -0.043123 18 1 0 0.293239 -2.056574 0.157065 19 1 0 0.938387 -1.543321 1.496729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6336615 0.6709408 0.5495638 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5277161300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008868 -0.002282 0.001121 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.003008 0.006314 -0.017562 Ang= -2.17 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) = 0.412899966180 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0121 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 0.110367994 0.151594216 -0.186558723 2 6 -0.011749533 -0.011854386 -0.048236186 3 6 -0.003604312 0.010517376 -0.003480067 4 6 -0.009323926 -0.000847616 -0.000991740 5 6 0.002783943 -0.003552998 -0.000501885 6 6 -0.014356770 0.085983394 -0.009010818 7 6 -0.016266712 -0.073220683 -0.062412928 8 6 0.044791081 0.098771193 -0.024638853 9 1 -0.000653801 0.000037452 0.001145467 10 1 -0.000696185 0.000102459 0.001195407 11 1 0.000566308 -0.000177688 -0.000617013 12 1 -0.001674475 0.001897352 -0.001863597 13 1 0.014784415 -0.037987718 0.007274846 14 16 -0.040041214 -0.099009429 0.021009553 15 1 -0.104188941 -0.109514690 0.288266371 16 8 0.036197700 0.053513728 -0.021989146 17 8 -0.030526638 -0.031624082 0.012829526 18 1 0.042441894 -0.051428580 0.013058689 19 1 -0.018850828 0.016800700 0.015521096 ------------------------------------------------------------------- Cartesian Forces: Max 0.288266371 RMS 0.064094114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249205054 RMS 0.048748022 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 7 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97516. Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 1 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 2 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 3 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 4 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 5 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 6 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 7 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 8 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry= 9 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Iteration 1 RMS(Cart)= 0.05138307 RMS(Int)= 0.54622737 Iteration 2 RMS(Cart)= 0.00778976 RMS(Int)= 0.54299813 Iteration 3 RMS(Cart)= 0.00701861 RMS(Int)= 0.54015155 Iteration 4 RMS(Cart)= 0.00643882 RMS(Int)= 0.53759524 Iteration 5 RMS(Cart)= 0.00594957 RMS(Int)= 0.53528325 Iteration 6 RMS(Cart)= 0.00553206 RMS(Int)= 0.53287200 Iteration 7 RMS(Cart)= 0.01425296 RMS(Int)= 0.52088008 Iteration 8 RMS(Cart)= 0.01370405 RMS(Int)= 0.50940290 Iteration 9 RMS(Cart)= 0.01346667 RMS(Int)= 0.49820567 Iteration 10 RMS(Cart)= 0.01360133 RMS(Int)= 0.48699798 Iteration 11 RMS(Cart)= 0.01463598 RMS(Int)= 0.47497115 Iteration 12 RMS(Cart)= 0.01827377 RMS(Int)= 0.45976918 Iteration 13 RMS(Cart)= 0.04097796 RMS(Int)= 0.42039028 Iteration 14 RMS(Cart)= 0.05545722 RMS(Int)= 0.36142294 Iteration 15 RMS(Cart)= 0.03606620 RMS(Int)= 0.31147500 Iteration 16 RMS(Cart)= 0.02498464 RMS(Int)= 0.27181313 Iteration 17 RMS(Cart)= 0.00861666 RMS(Int)= 0.25892821 Iteration 18 RMS(Cart)= 0.00390438 RMS(Int)= 0.25324375 Iteration 19 RMS(Cart)= 0.00324129 RMS(Int)= 0.24852476 Iteration 20 RMS(Cart)= 0.00296229 RMS(Int)= 0.24419839 Iteration 21 RMS(Cart)= 0.00279512 RMS(Int)= 0.23999296 Iteration 22 RMS(Cart)= 0.00267785 RMS(Int)= 0.23577818 Iteration 23 RMS(Cart)= 0.00245962 RMS(Int)= 0.23166628 Iteration 24 RMS(Cart)= 0.00226442 RMS(Int)= 0.22764538 Iteration 25 RMS(Cart)= 0.00208894 RMS(Int)= 0.22370574 Iteration 26 RMS(Cart)= 0.00192986 RMS(Int)= 0.21983967 Iteration 27 RMS(Cart)= 0.00178596 RMS(Int)= 0.21604000 Iteration 28 RMS(Cart)= 0.00165505 RMS(Int)= 0.21230106 Iteration 29 RMS(Cart)= 0.00153564 RMS(Int)= 0.20861807 Iteration 30 RMS(Cart)= 0.00142645 RMS(Int)= 0.20498701 Iteration 31 RMS(Cart)= 0.00132640 RMS(Int)= 0.20140454 Iteration 32 RMS(Cart)= 0.00123452 RMS(Int)= 0.19786800 Iteration 33 RMS(Cart)= 0.00115013 RMS(Int)= 0.19437464 Iteration 34 RMS(Cart)= 0.00107199 RMS(Int)= 0.19092351 Iteration 35 RMS(Cart)= 0.00100013 RMS(Int)= 0.18751289 Iteration 36 RMS(Cart)= 0.00093384 RMS(Int)= 0.18414107 Iteration 37 RMS(Cart)= 0.00087242 RMS(Int)= 0.18080775 Iteration 38 RMS(Cart)= 0.00081553 RMS(Int)= 0.17751242 Iteration 39 RMS(Cart)= 0.00076288 RMS(Int)= 0.17425468 Iteration 40 RMS(Cart)= 0.00071402 RMS(Int)= 0.17103456 Iteration 41 RMS(Cart)= 0.00066867 RMS(Int)= 0.16785226 Iteration 42 RMS(Cart)= 0.00062657 RMS(Int)= 0.16470816 Iteration 43 RMS(Cart)= 0.00058747 RMS(Int)= 0.16160285 Iteration 44 RMS(Cart)= 0.00055111 RMS(Int)= 0.15853703 Iteration 45 RMS(Cart)= 0.00051734 RMS(Int)= 0.15551169 Iteration 46 RMS(Cart)= 0.00045931 RMS(Int)= 0.15088546 Iteration 47 RMS(Cart)= 0.00038899 RMS(Int)= 0.14857490 Iteration 48 RMS(Cart)= 0.00033914 RMS(Int)= 0.14648928 Iteration 49 RMS(Cart)= 0.00030360 RMS(Int)= 0.14456661 Iteration 50 RMS(Cart)= 0.00027485 RMS(Int)= 0.14277803 Iteration 51 RMS(Cart)= 0.00025075 RMS(Int)= 0.14110266 Iteration 52 RMS(Cart)= 0.00023024 RMS(Int)= 0.13952431 Iteration 53 RMS(Cart)= 0.00021250 RMS(Int)= 0.13803044 Iteration 54 RMS(Cart)= 0.00019703 RMS(Int)= 0.13661095 Iteration 55 RMS(Cart)= 0.00018344 RMS(Int)= 0.13525765 Iteration 56 RMS(Cart)= 0.00017138 RMS(Int)= 0.13396378 Iteration 57 RMS(Cart)= 0.00016064 RMS(Int)= 0.13272361 Iteration 58 RMS(Cart)= 0.00015100 RMS(Int)= 0.13153239 Iteration 59 RMS(Cart)= 0.00014230 RMS(Int)= 0.13038597 Iteration 60 RMS(Cart)= 0.00013445 RMS(Int)= 0.12928074 Iteration 61 RMS(Cart)= 0.00012731 RMS(Int)= 0.12821352 Iteration 62 RMS(Cart)= 0.00012078 RMS(Int)= 0.12718161 Iteration 63 RMS(Cart)= 0.00011483 RMS(Int)= 0.12618244 Iteration 64 RMS(Cart)= 0.00010936 RMS(Int)= 0.12521385 Iteration 65 RMS(Cart)= 0.00010435 RMS(Int)= 0.12427372 Iteration 66 RMS(Cart)= 0.00009969 RMS(Int)= 0.12336041 Iteration 67 RMS(Cart)= 0.00009539 RMS(Int)= 0.12247217 Iteration 68 RMS(Cart)= 0.00009146 RMS(Int)= 0.12160739 Iteration 69 RMS(Cart)= 0.00008778 RMS(Int)= 0.12076479 Iteration 70 RMS(Cart)= 0.00008436 RMS(Int)= 0.11994300 New curvilinear step failed, DQL= 5.45D+00 SP=-2.41D-01. ITry=10 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04046255 RMS(Int)= 0.52758635 XScale= 7.93969788 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04040364 RMS(Int)= 0.49699553 XScale= 4.45586804 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.04038096 RMS(Int)= 0.47711524 XScale= 3.27636591 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.04092535 RMS(Int)= 0.46372062 XScale= 2.60937131 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.04621998 RMS(Int)= 0.59498793 XScale= 1.30513660 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.12681923 RMS(Int)= 0.51653683 XScale= 1.32302623 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02220902 RMS(Int)= 0.52016832 XScale= 1.27856419 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.02681766 RMS(Int)= 0.52890716 XScale= 1.22199712 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.03596517 RMS(Int)= 0.55346821 XScale= 1.13014446 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.05935404 RMS(Int)= 0.66550111 XScale= 0.97818728 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.02374162 RMS(Int)= 0.58636485 XScale= 1.04662036 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.03361403 RMS(Int)= 0.66991771 XScale= 0.97399759 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.02689122 RMS(Int)= 0.50776176 XScale= 0.95009482 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00537824 RMS(Int)= 0.59734042 XScale= 1.02295987 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00581531 RMS(Int)= 0.61123002 XScale= 0.99487095 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00558270 RMS(Int)= 0.61063193 XScale= 0.99604417 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00111654 RMS(Int)= 0.59983677 XScale= 1.01777796 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00113483 RMS(Int)= 0.60245536 XScale= 1.01241172 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00115384 RMS(Int)= 0.60520312 XScale= 1.00685491 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00117360 RMS(Int)= 0.60808714 XScale= 1.00110174 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00119417 RMS(Int)= 0.61111465 XScale= 0.99514695 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00115595 RMS(Int)= 0.61101631 XScale= 0.99533912 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00023119 RMS(Int)= 0.60866590 XScale= 0.99995716 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00023198 RMS(Int)= 0.60925019 XScale= 0.99880484 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00023161 RMS(Int)= 0.60924925 XScale= 0.99880669 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00004632 RMS(Int)= 0.60878229 XScale= 0.99972738 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00004635 RMS(Int)= 0.60889889 XScale= 0.99949730 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00004639 RMS(Int)= 0.60901572 XScale= 0.99926691 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00004642 RMS(Int)= 0.60913277 XScale= 0.99903621 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00004645 RMS(Int)= 0.60925005 XScale= 0.99880519 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.60924990 XScale= 0.99880549 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.60915619 XScale= 0.99899007 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.60913746 XScale= 0.99902698 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.60914214 XScale= 0.99901775 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.60914682 XScale= 0.99900853 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.60915150 XScale= 0.99899930 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.60915150 XScale= 0.99899930 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.60914776 XScale= 0.99900668 RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.60914869 XScale= 0.99900484 RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.60914963 XScale= 0.99900299 RedQX1 iteration 16 Try 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.60915057 XScale= 0.99900115 RedQX1 iteration 16 Try 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.60915150 XScale= 0.99899930 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.60915150 XScale= 0.99899930 RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.60915075 XScale= 0.99900078 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70247 0.01592 -0.01506 0.00000 -0.02791 2.67456 R2 2.60755 0.07877 0.00879 0.00000 0.00902 2.61657 R3 2.86137 0.24921 -0.07707 0.00000 -0.08416 2.77721 R4 2.59054 0.00941 0.01771 0.00000 0.02011 2.61065 R5 2.85799 0.00120 0.01474 0.00000 0.08454 2.94253 R6 2.67316 0.00320 -0.00654 0.00000 -0.01123 2.66193 R7 2.05844 -0.00068 0.00017 0.00000 0.00015 2.05859 R8 2.65168 -0.01007 -0.02451 0.00000 -0.02848 2.62320 R9 2.06016 -0.00011 -0.00009 0.00000 -0.00035 2.05982 R10 2.68017 -0.01080 -0.01494 0.00000 -0.01727 2.66290 R11 2.06175 -0.00049 -0.00001 0.00000 -0.00184 2.05991 R12 2.05742 0.00170 0.00016 0.00000 0.00073 2.05815 R13 2.11165 -0.02144 0.00473 0.00000 0.00208 2.11373 R14 3.36202 0.00325 -0.02137 0.00000 0.02455 3.38657 R15 2.22274 0.02802 -0.01143 0.00000 -0.00884 2.21390 R16 3.22388 0.08790 0.08913 0.00000 0.03190 3.25578 R17 2.08000 0.02520 -0.00490 0.00000 -0.04012 2.03988 R18 2.21056 -0.02453 -0.00845 0.00000 -0.03927 2.17130 R19 2.92240 -0.06803 0.00290 0.00000 0.06915 2.99155 R20 2.87251 -0.01241 -0.00320 0.00000 -0.09048 2.78203 A1 2.08155 -0.01485 0.01905 0.00000 0.01510 2.09665 A2 2.01071 -0.02551 -0.07288 0.00000 -0.02453 1.98617 A3 2.18952 0.03979 0.05219 0.00000 0.01084 2.20036 A4 2.16309 -0.00939 -0.05276 0.00000 -0.05395 2.10914 A5 1.76988 0.02080 0.17038 0.00000 0.19499 1.96487 A6 2.34428 -0.01085 -0.11200 0.00000 -0.13592 2.20836 A7 2.02835 0.01196 0.04049 0.00000 0.04461 2.07296 A8 2.14476 -0.00572 -0.02336 0.00000 -0.02382 2.12094 A9 2.10828 -0.00642 -0.01576 0.00000 -0.01966 2.08862 A10 2.10902 0.00893 -0.00326 0.00000 -0.00726 2.10176 A11 2.07732 -0.00379 0.00146 0.00000 0.00251 2.07983 A12 2.09606 -0.00514 0.00251 0.00000 0.00524 2.10130 A13 2.12448 0.00089 -0.01608 0.00000 -0.01744 2.10704 A14 2.08879 -0.00084 0.00783 0.00000 0.00905 2.09783 A15 2.06979 -0.00011 0.00825 0.00000 0.00848 2.07826 A16 2.05345 0.00159 0.01702 0.00000 0.02079 2.07424 A17 2.12414 0.00119 -0.00884 0.00000 -0.01237 2.11176 A18 2.10406 -0.00295 -0.00695 0.00000 -0.00739 2.09668 A19 1.82106 0.02418 0.33319 0.00000 -0.00933 1.81173 A20 1.89090 -0.01370 0.09377 0.00000 0.00555 1.89645 A21 0.54211 0.22519 1.23817 0.00000 0.17717 0.71928 A22 2.52928 -0.02895 -0.41230 0.00000 -0.09169 2.43759 A23 1.83297 0.01527 -0.46656 0.00000 -0.01113 1.82184 A24 1.91122 -0.00361 -0.12949 0.00000 0.10930 2.02052 A25 2.00678 0.03704 -0.05087 0.00000 -0.13239 1.87439 A26 1.41273 0.02055 0.50970 0.00000 0.55906 1.97179 A27 2.17946 -0.03798 -0.53912 0.00000 -0.45310 1.72636 A28 2.37875 -0.02506 -0.00580 0.00000 0.01010 2.38885 A29 1.92377 -0.01431 -0.17410 0.00000 -0.11601 1.80777 A30 1.52980 0.00839 -0.00811 0.00000 -0.04847 1.48133 A31 1.52772 0.02137 0.06018 0.00000 0.15126 1.67898 A32 1.65443 -0.03045 -0.09975 0.00000 -0.25012 1.40432 A33 2.87123 0.05859 0.22307 0.00000 0.07811 2.94934 A34 3.10102 0.00907 0.03954 0.00000 -0.16716 2.93386 A35 1.34983 0.03416 0.23084 0.00000 0.30503 1.65486 A36 1.75129 -0.02514 -0.19136 0.00000 -0.20264 1.54866 D1 0.13061 0.00821 -0.06186 0.00000 -0.02050 0.11011 D2 -2.90888 0.00391 -0.14372 0.00000 -0.08190 -2.99078 D3 -2.95708 0.01770 -0.03887 0.00000 -0.07144 -3.02852 D4 0.28661 0.01340 -0.12072 0.00000 -0.13284 0.15377 D5 -0.09246 -0.00280 0.05966 0.00000 0.01477 -0.07768 D6 3.10837 0.00050 0.02674 0.00000 -0.01021 3.09816 D7 2.98926 -0.01577 0.02781 0.00000 0.07130 3.06056 D8 -0.09310 -0.01247 -0.00511 0.00000 0.04631 -0.04678 D9 -2.81408 -0.00061 -0.21501 0.00000 0.07518 -2.73890 D10 0.10154 -0.05406 -0.23507 0.00000 -0.12286 -0.02132 D11 1.80409 -0.01298 -0.02445 0.00000 0.06148 1.86557 D12 0.38524 0.01168 -0.18798 0.00000 0.02062 0.40586 D13 -2.98232 -0.04178 -0.20804 0.00000 -0.17742 3.12344 D14 -1.27978 -0.00069 0.00258 0.00000 0.00692 -1.27286 D15 -0.07204 -0.00952 0.01666 0.00000 0.00490 -0.06714 D16 3.13339 -0.00615 -0.01626 0.00000 -0.01974 3.11365 D17 2.92946 -0.00151 0.13243 0.00000 0.09822 3.02768 D18 -0.14830 0.00186 0.09951 0.00000 0.07358 -0.07472 D19 -0.61877 0.02932 0.48201 0.00000 0.40084 -0.21793 D20 -3.01270 0.03728 -0.07148 0.00000 -0.07582 -3.08852 D21 1.86208 0.00128 -0.19909 0.00000 -0.20647 1.65562 D22 2.64129 0.02381 0.38572 0.00000 0.32586 2.96716 D23 0.24736 0.03178 -0.16777 0.00000 -0.15080 0.09656 D24 -1.16104 -0.00423 -0.29538 0.00000 -0.28144 -1.44248 D25 -0.01674 0.00224 0.02525 0.00000 0.01168 -0.00506 D26 -3.11597 0.00225 -0.00601 0.00000 -0.00466 -3.12063 D27 3.06245 -0.00104 0.05728 0.00000 0.03563 3.09808 D28 -0.03678 -0.00104 0.02601 0.00000 0.01929 -0.01749 D29 0.04851 0.00362 -0.02212 0.00000 -0.01258 0.03593 D30 -3.11045 -0.00021 -0.02233 0.00000 -0.00574 -3.11619 D31 -3.13589 0.00366 0.00948 0.00000 0.00388 -3.13201 D32 -0.01167 -0.00018 0.00926 0.00000 0.01072 -0.00094 D33 0.00871 -0.00300 -0.02241 0.00000 -0.00258 0.00613 D34 3.09178 -0.00611 0.01008 0.00000 0.02200 3.11378 D35 -3.11570 0.00081 -0.02220 0.00000 -0.00935 -3.12505 D36 -0.03263 -0.00231 0.01029 0.00000 0.01523 -0.01740 D37 -0.38299 0.07165 0.42853 0.00000 0.28435 -0.09864 D38 2.75815 0.07122 0.42899 0.00000 0.48612 -3.03892 D39 -0.59828 0.10029 -1.84209 0.00000 -2.63732 3.04758 D40 2.37132 -0.00385 0.57434 0.00000 0.00637 2.37769 D41 -0.77072 -0.00428 0.57480 0.00000 0.20814 -0.56259 D42 2.15603 0.02479 -1.69628 0.00000 -2.91530 -0.75927 D43 -0.95653 -0.16552 -0.90291 0.00000 0.08899 -0.86754 D44 2.18461 -0.16595 -0.90245 0.00000 0.29076 2.47537 D45 -1.17182 -0.13688 2.95361 0.00000 -2.83267 2.27869 D46 0.60776 -0.04599 -0.55654 0.00000 -0.43278 0.17498 D47 -2.52277 -0.03302 -2.70711 0.00000 -2.31191 1.44851 D48 -2.59234 -0.02549 -0.52233 0.00000 -0.37516 -2.96750 D49 2.41688 0.01305 0.50581 0.00000 0.53088 2.94776 D50 -0.71365 0.02602 -1.64475 0.00000 -1.34825 -2.06190 D51 -0.78322 0.03355 0.54003 0.00000 0.58850 -0.19472 D52 -1.96746 -0.00958 0.29358 0.00000 0.32651 -1.64095 D53 1.18519 0.00339 -1.85698 0.00000 -1.55262 -0.36742 D54 1.11562 0.01092 0.32780 0.00000 0.38413 1.49975 Item Value Threshold Converged? Maximum Force 0.249205 0.000450 NO RMS Force 0.048748 0.000300 NO Maximum Displacement 1.259939 0.001800 NO RMS Displacement 0.232524 0.001200 NO Predicted change in Energy=-2.488829D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.002099 -1.452036 0.033549 2 6 0 -2.590864 -1.409362 -0.064983 3 6 0 -1.911932 -0.208247 0.005114 4 6 0 -2.653921 0.985782 0.094527 5 6 0 -4.041600 0.951872 0.105526 6 6 0 -4.732053 -0.276047 0.071162 7 6 0 -4.551679 -2.813836 0.090905 8 6 0 -1.965847 -2.814456 -0.309298 9 1 0 -0.824523 -0.165004 -0.043633 10 1 0 -2.125226 1.938318 0.130258 11 1 0 -4.612359 1.879446 0.150942 12 1 0 -5.820490 -0.292415 0.106335 13 1 0 -5.605204 -2.691661 -0.264470 14 16 0 -3.198626 -3.983423 -0.022766 15 1 0 -4.378368 -1.902522 0.806438 16 8 0 -4.419798 -4.989779 -0.068267 17 8 0 -2.287170 -5.138542 -0.070592 18 1 0 -0.886798 -2.797212 -0.333422 19 1 0 -1.889337 -2.778464 -1.455183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415314 0.000000 3 C 2.432410 1.381499 0.000000 4 C 2.786443 2.401278 1.408633 0.000000 5 C 2.405311 2.776533 2.427230 1.388137 0.000000 6 C 1.384630 2.426444 2.821709 2.431336 1.409147 7 C 1.469635 2.416949 3.710083 4.247187 3.800126 8 C 2.473874 1.557121 2.625660 3.883083 4.320424 9 H 3.429198 2.160751 1.089360 2.165663 3.408702 10 H 3.876404 3.385542 2.160763 1.090008 2.155499 11 H 3.388949 3.866436 3.416436 2.153438 1.090056 12 H 2.157908 3.421609 3.910774 3.414833 2.170876 13 H 2.048275 3.281818 4.458730 4.728904 3.982096 14 S 2.656437 2.645175 3.988523 5.000347 5.008414 15 H 0.970501 2.048842 3.097740 3.438435 2.958421 16 O 3.563771 4.020498 5.399799 6.233150 5.956212 17 O 4.067204 3.741530 4.945133 6.137517 6.340520 18 H 3.413101 2.214052 2.805040 4.197251 4.919460 19 H 2.905081 2.073460 2.956179 4.141949 4.580770 6 7 8 9 10 6 C 0.000000 7 C 2.544267 0.000000 8 C 3.773615 2.616618 0.000000 9 H 3.910794 4.574506 2.897033 0.000000 10 H 3.420885 5.335934 4.775717 2.479118 0.000000 11 H 2.160288 4.694058 5.408194 4.308752 2.487916 12 H 1.089128 2.822709 4.625118 4.999842 4.316447 13 H 2.590411 1.118540 3.641704 5.411809 5.805407 14 S 4.013086 1.792096 1.722884 4.496347 6.020185 15 H 1.819655 1.171545 2.810115 4.046159 4.503989 16 O 4.726120 2.185739 3.288161 6.017065 7.300890 17 O 5.444392 3.249360 2.358305 5.184221 7.081561 18 H 4.615837 3.689401 1.079456 2.648845 4.916701 19 H 4.083241 3.078912 1.149000 3.155389 4.981696 11 12 13 14 15 11 H 0.000000 12 H 2.485669 0.000000 13 H 4.696097 2.437258 0.000000 14 S 6.033411 4.529281 2.742022 0.000000 15 H 3.845479 2.272071 1.809616 2.531703 0.000000 16 O 6.875419 4.904861 2.593266 1.583061 3.209047 17 O 7.396468 6.000050 4.127246 1.472188 3.951470 18 H 5.998795 5.550560 4.720089 2.616897 3.780319 19 H 5.629442 4.906398 3.902947 2.284290 3.475266 16 17 18 19 16 O 0.000000 17 O 2.137812 0.000000 18 H 4.166503 2.740793 0.000000 19 H 3.635476 2.765019 1.504587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764129 0.697513 0.016202 2 6 0 -0.778562 -0.717712 0.009605 3 6 0 -1.968892 -1.413523 -0.076996 4 6 0 -3.178156 -0.691076 -0.076295 5 6 0 -3.169437 0.693959 0.016033 6 6 0 -1.953595 1.404462 0.067117 7 6 0 0.585285 1.277093 -0.038541 8 6 0 0.644185 -1.330847 0.166070 9 1 0 -1.991183 -2.502189 -0.108872 10 1 0 -4.121717 -1.234668 -0.124448 11 1 0 -4.108023 1.247762 0.040118 12 1 0 -1.957775 2.492599 0.113367 13 1 0 0.454973 2.298514 0.398324 14 16 0 1.781786 -0.056893 -0.060275 15 1 0 -0.343812 1.139349 -0.738773 16 8 0 2.767032 1.177460 0.048107 17 8 0 2.953950 -0.945982 -0.114050 18 1 0 0.646990 -2.408818 0.109537 19 1 0 0.643919 -1.493307 1.303527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7711312 0.6590411 0.5362257 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3756220555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003456 -0.002429 -0.007893 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.010108 0.000287 -0.008883 Ang= -1.54 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) = 0.295534137745 A.U. after 19 cycles NFock= 18 Conv=0.98D-08 -V/T= 1.0086 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 0.086892762 0.096631428 -0.141621169 2 6 0.048983067 -0.022534358 -0.004412245 3 6 0.002482481 0.000459558 -0.003931966 4 6 0.005258027 0.000519371 -0.001096057 5 6 -0.008524927 -0.002823198 -0.000314849 6 6 -0.014597339 0.063241830 -0.012427774 7 6 0.009088374 -0.020813775 -0.051326208 8 6 -0.031851480 0.087074068 -0.044028552 9 1 0.000195194 -0.000764794 0.000815754 10 1 -0.000107179 0.000183529 0.000797032 11 1 -0.000437095 0.000597660 -0.000198856 12 1 -0.001441760 0.001165630 -0.001489559 13 1 0.010931929 -0.041821546 0.005705176 14 16 -0.109862709 -0.132135001 0.002340786 15 1 -0.072639457 -0.069000987 0.222839579 16 8 0.023182980 0.039234322 -0.003408320 17 8 0.041533503 0.021003123 0.007679637 18 1 0.010084378 -0.016100306 0.027631512 19 1 0.000829252 -0.004116553 -0.003553920 ------------------------------------------------------------------- Cartesian Forces: Max 0.222839579 RMS 0.052090105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194476613 RMS 0.036072373 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 7 ITU= 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91104. Iteration 1 RMS(Cart)= 0.05135526 RMS(Int)= 0.19421851 Iteration 2 RMS(Cart)= 0.04273360 RMS(Int)= 0.15107811 Iteration 3 RMS(Cart)= 0.04977096 RMS(Int)= 0.10166411 Iteration 4 RMS(Cart)= 0.04583913 RMS(Int)= 0.05362263 Iteration 5 RMS(Cart)= 0.04339861 RMS(Int)= 0.01077639 Iteration 6 RMS(Cart)= 0.00979869 RMS(Int)= 0.00468754 Iteration 7 RMS(Cart)= 0.00028126 RMS(Int)= 0.00468056 Iteration 8 RMS(Cart)= 0.00000231 RMS(Int)= 0.00468056 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.00468056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67456 0.01502 0.01136 0.00000 0.01013 2.68469 R2 2.61657 0.06065 -0.00001 0.00000 0.00003 2.61660 R3 2.77721 0.19448 0.00467 0.00000 0.00416 2.78137 R4 2.61065 0.00134 -0.00178 0.00000 -0.00177 2.60888 R5 2.94253 -0.04577 -0.06326 0.00000 -0.06405 2.87848 R6 2.66193 0.00264 0.00411 0.00000 0.00408 2.66601 R7 2.05859 0.00013 0.00002 0.00000 0.00002 2.05861 R8 2.62320 0.00734 0.00305 0.00000 0.00301 2.62621 R9 2.05982 0.00013 0.00023 0.00000 0.00023 2.06005 R10 2.66290 -0.00379 0.00178 0.00000 0.00178 2.66468 R11 2.05991 0.00073 0.00167 0.00000 0.00167 2.06158 R12 2.05815 0.00138 -0.00052 0.00000 -0.00052 2.05763 R13 2.11373 -0.01668 0.00252 0.00000 0.00252 2.11626 R14 3.38657 0.00274 -0.04233 0.00000 -0.04119 3.34538 R15 2.21390 0.07168 -0.00263 0.00000 -0.00263 2.21127 R16 3.25578 0.03840 0.05420 0.00000 0.05519 3.31097 R17 2.03988 0.00921 0.03198 0.00000 0.03198 2.07185 R18 2.17130 0.00347 0.02788 0.00000 0.02788 2.19917 R19 2.99155 -0.04273 -0.06029 0.00000 -0.06029 2.93126 R20 2.78203 0.00898 0.07944 0.00000 0.07944 2.86147 A1 2.09665 -0.01935 0.00404 0.00000 0.00416 2.10080 A2 1.98617 -0.00751 -0.04574 0.00000 -0.04583 1.94035 A3 2.20036 0.02684 0.03888 0.00000 0.03907 2.23943 A4 2.10914 0.00831 -0.00014 0.00000 0.00011 2.10925 A5 1.96487 -0.00801 -0.01847 0.00000 -0.01902 1.94585 A6 2.20836 -0.00045 0.01920 0.00000 0.01951 2.22787 A7 2.07296 0.00302 -0.00282 0.00000 -0.00288 2.07009 A8 2.12094 -0.00215 -0.00012 0.00000 -0.00009 2.12085 A9 2.08862 -0.00098 0.00318 0.00000 0.00322 2.09184 A10 2.10176 0.00436 0.00357 0.00000 0.00346 2.10523 A11 2.07983 -0.00197 -0.00092 0.00000 -0.00086 2.07897 A12 2.10130 -0.00242 -0.00242 0.00000 -0.00237 2.09893 A13 2.10704 0.00228 0.00087 0.00000 0.00079 2.10783 A14 2.09783 -0.00108 -0.00093 0.00000 -0.00089 2.09695 A15 2.07826 -0.00121 -0.00002 0.00000 0.00003 2.07829 A16 2.07424 0.00087 -0.00304 0.00000 -0.00305 2.07119 A17 2.11176 0.00081 0.00301 0.00000 0.00302 2.11478 A18 2.09668 -0.00176 0.00023 0.00000 0.00024 2.09692 A19 1.81173 0.02794 0.31978 0.00000 0.31749 2.12922 A20 1.89645 -0.03092 0.08255 0.00000 0.08438 1.98083 A21 0.71928 0.15733 0.99534 0.00000 0.99289 1.71217 A22 2.43759 -0.02214 -0.30166 0.00000 -0.29643 2.14116 A23 1.82184 0.01561 -0.42574 0.00000 -0.39246 1.42938 A24 2.02052 -0.00092 -0.22055 0.00000 -0.19925 1.82127 A25 1.87439 0.04933 0.07309 0.00000 0.07533 1.94971 A26 1.97179 -0.00684 -0.03314 0.00000 -0.03358 1.93821 A27 1.72636 -0.01786 -0.09087 0.00000 -0.09277 1.63359 A28 2.38885 -0.04000 -0.01462 0.00000 -0.01572 2.37313 A29 1.80777 -0.01007 -0.05696 0.00000 -0.05684 1.75093 A30 1.48133 0.01289 0.03658 0.00000 0.03669 1.51802 A31 1.67898 0.00047 -0.08158 0.00000 -0.08385 1.59513 A32 1.40432 -0.00509 0.13467 0.00000 0.13148 1.53580 A33 2.94934 0.03923 0.13724 0.00000 0.13911 3.08845 A34 2.93386 -0.02755 0.18923 0.00000 0.18873 3.12259 A35 1.65486 -0.03972 -0.06223 0.00000 -0.06294 1.59192 A36 1.54866 0.04362 0.00583 0.00000 0.01125 1.55991 D1 0.11011 0.00552 -0.03912 0.00000 -0.03961 0.07050 D2 -2.99078 0.00930 -0.05966 0.00000 -0.05970 -3.05048 D3 -3.02852 0.01061 0.02878 0.00000 0.02865 -2.99988 D4 0.15377 0.01439 0.00824 0.00000 0.00855 0.16233 D5 -0.07768 -0.00311 0.04228 0.00000 0.04254 -0.03514 D6 3.09816 -0.00046 0.03429 0.00000 0.03442 3.13258 D7 3.06056 -0.00895 -0.03898 0.00000 -0.03877 3.02179 D8 -0.04678 -0.00630 -0.04697 0.00000 -0.04689 -0.09367 D9 -2.73890 0.00804 -0.26936 0.00000 -0.26861 -3.00751 D10 -0.02132 -0.03328 -0.10768 0.00000 -0.10701 -0.12833 D11 1.86557 -0.00380 -0.07885 0.00000 -0.08166 1.78391 D12 0.40586 0.01359 -0.19440 0.00000 -0.19346 0.21241 D13 3.12344 -0.02773 -0.03272 0.00000 -0.03186 3.09158 D14 -1.27286 0.00174 -0.00389 0.00000 -0.00650 -1.27936 D15 -0.06714 -0.00465 0.01111 0.00000 0.01152 -0.05562 D16 3.11365 -0.00144 0.00279 0.00000 0.00309 3.11673 D17 3.02768 -0.00914 0.03424 0.00000 0.03408 3.06175 D18 -0.07472 -0.00592 0.02593 0.00000 0.02564 -0.04908 D19 -0.21793 0.00692 0.08514 0.00000 0.08415 -0.13378 D20 -3.08852 0.00789 0.00230 0.00000 0.00073 -3.08779 D21 1.65562 0.00224 0.00210 0.00000 0.00143 1.65704 D22 2.96716 0.01073 0.06348 0.00000 0.06301 3.03016 D23 0.09656 0.01170 -0.01936 0.00000 -0.02041 0.07615 D24 -1.44248 0.00605 -0.01955 0.00000 -0.01972 -1.46220 D25 -0.00506 -0.00058 0.01296 0.00000 0.01284 0.00777 D26 -3.12063 0.00106 -0.00137 0.00000 -0.00149 -3.12213 D27 3.09808 -0.00376 0.02105 0.00000 0.02106 3.11914 D28 -0.01749 -0.00213 0.00673 0.00000 0.00672 -0.01077 D29 0.03593 0.00260 -0.00920 0.00000 -0.00932 0.02661 D30 -3.11619 0.00108 -0.01563 0.00000 -0.01564 -3.13183 D31 -3.13201 0.00096 0.00532 0.00000 0.00520 -3.12681 D32 -0.00094 -0.00057 -0.00111 0.00000 -0.00112 -0.00206 D33 0.00613 -0.00017 -0.01859 0.00000 -0.01855 -0.01242 D34 3.11378 -0.00276 -0.01063 0.00000 -0.01046 3.10332 D35 -3.12505 0.00134 -0.01222 0.00000 -0.01229 -3.13734 D36 -0.01740 -0.00125 -0.00426 0.00000 -0.00421 -0.02161 D37 -0.09864 0.03768 0.14130 0.00000 0.14068 0.04204 D38 -3.03892 0.06538 -0.04209 0.00000 -0.04490 -3.08382 D39 3.04758 0.06439 0.68175 0.00000 0.68076 -2.55484 D40 2.37769 -0.00829 0.53077 0.00000 0.54149 2.91918 D41 -0.56259 0.01941 0.34738 0.00000 0.35590 -0.20668 D42 -0.75927 0.01842 1.07122 0.00000 1.08157 0.32230 D43 -0.86754 -0.12636 -0.92461 0.00000 -0.93440 -1.80194 D44 2.47537 -0.09866 -1.10800 0.00000 -1.11999 1.35539 D45 2.27869 -0.09966 -0.38417 0.00000 -0.39432 1.88437 D46 0.17498 -0.01997 -0.12567 0.00000 -0.12488 0.05011 D47 1.44851 -0.00636 -0.42285 0.00000 -0.42351 1.02500 D48 -2.96750 -0.02491 -0.14619 0.00000 -0.15152 -3.11902 D49 2.94776 -0.00593 -0.01110 0.00000 -0.00916 2.93860 D50 -2.06190 0.00767 -0.30828 0.00000 -0.30779 -2.36969 D51 -0.19472 -0.01087 -0.03163 0.00000 -0.03580 -0.23052 D52 -1.64095 -0.01264 -0.02319 0.00000 -0.02137 -1.66232 D53 -0.36742 0.00096 -0.32037 0.00000 -0.32001 -0.68743 D54 1.49975 -0.01758 -0.04371 0.00000 -0.04802 1.45173 Item Value Threshold Converged? Maximum Force 0.194477 0.000450 NO RMS Force 0.036072 0.000300 NO Maximum Displacement 1.555267 0.001800 NO RMS Displacement 0.211781 0.001200 NO Predicted change in Energy=-5.875818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993196 -1.356789 -0.044475 2 6 0 -2.573143 -1.350149 -0.086050 3 6 0 -1.868249 -0.165409 -0.012139 4 6 0 -2.588066 1.046933 0.037124 5 6 0 -3.977702 1.046235 0.020973 6 6 0 -4.698137 -0.165451 -0.012695 7 6 0 -4.515699 -2.729105 0.055753 8 6 0 -2.012964 -2.757728 -0.244619 9 1 0 -0.779025 -0.149411 -0.019987 10 1 0 -2.039623 1.988210 0.077068 11 1 0 -4.526432 1.988677 0.050175 12 1 0 -5.786685 -0.155228 0.010918 13 1 0 -5.609522 -2.954992 -0.025798 14 16 0 -3.267635 -3.973417 -0.111545 15 1 0 -4.770443 -2.725533 1.197836 16 8 0 -4.392495 -5.037243 -0.016432 17 8 0 -2.254667 -5.084569 -0.290750 18 1 0 -0.916863 -2.750327 -0.221149 19 1 0 -1.927350 -2.672293 -1.402069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420677 0.000000 3 C 2.436356 1.380560 0.000000 4 C 2.785485 2.400291 1.410793 0.000000 5 C 2.403965 2.779730 2.432894 1.389731 0.000000 6 C 1.384644 2.434028 2.829888 2.434083 1.410087 7 C 1.471838 2.386452 3.685938 4.239644 3.813639 8 C 2.433928 1.523228 2.606742 3.858182 4.289624 9 H 3.433548 2.159860 1.089369 2.169592 3.415082 10 H 3.875594 3.384655 2.162268 1.090131 2.155600 11 H 3.389018 3.870614 3.421974 2.155067 1.090942 12 H 2.159496 3.429882 3.918517 3.417169 2.171643 13 H 2.273128 3.434930 4.666806 5.014834 4.321440 14 S 2.716189 2.713762 4.058213 5.068317 5.071358 15 H 2.005221 2.892779 4.054751 4.510158 4.029849 16 O 3.702157 4.112123 5.486948 6.346340 6.097718 17 O 4.120616 3.753561 4.942173 6.149307 6.375954 18 H 3.381861 2.173019 2.762357 4.156778 4.882749 19 H 2.800238 1.974087 2.867031 4.042334 4.478442 6 7 8 9 10 6 C 0.000000 7 C 2.571048 0.000000 8 C 3.739498 2.520859 0.000000 9 H 3.919151 4.541287 2.894198 0.000000 10 H 3.422573 5.327707 4.756902 2.483535 0.000000 11 H 2.161875 4.717798 5.378921 4.315020 2.486954 12 H 1.088852 2.870933 4.591217 5.007759 4.317311 13 H 2.934677 1.119876 3.608604 5.586145 6.098360 14 S 4.068994 1.770301 1.752087 4.563396 6.089711 15 H 2.832778 1.170154 3.112138 4.904173 5.561733 16 O 4.881372 2.312551 3.303094 6.078493 7.409570 17 O 5.499598 3.283374 2.339816 5.158160 7.085600 18 H 4.585092 3.609536 1.096377 2.612322 4.878857 19 H 3.986462 2.971199 1.163752 3.097375 4.890883 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 5.061494 2.805604 0.000000 14 S 6.095678 4.575935 2.555186 0.000000 15 H 4.858030 3.007988 1.501327 2.351621 0.000000 16 O 7.027513 5.077262 2.411848 1.551155 2.638426 17 O 7.436932 6.071619 3.982505 1.514225 3.756337 18 H 5.963284 5.523003 4.701180 2.652186 4.106606 19 H 5.530722 4.819400 3.941120 2.270406 3.852988 16 17 18 19 16 O 0.000000 17 O 2.155876 0.000000 18 H 4.165563 2.691329 0.000000 19 H 3.686451 2.676050 1.556196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806769 0.707403 0.059133 2 6 0 -0.817090 -0.710768 -0.024571 3 6 0 -2.005898 -1.405357 -0.125706 4 6 0 -3.216673 -0.682952 -0.075788 5 6 0 -3.210720 0.699830 0.062882 6 6 0 -1.996092 1.413429 0.124531 7 6 0 0.563846 1.235527 -0.034696 8 6 0 0.592564 -1.283979 0.042719 9 1 0 -2.025414 -2.491005 -0.213527 10 1 0 -4.160597 -1.224910 -0.136420 11 1 0 -4.151717 1.249811 0.109785 12 1 0 -2.003247 2.499819 0.197363 13 1 0 0.795774 2.317681 0.136405 14 16 0 1.808188 -0.023512 -0.014633 15 1 0 0.527970 1.590118 -1.149253 16 8 0 2.872670 1.104431 -0.041199 17 8 0 2.920582 -1.049309 0.041923 18 1 0 0.580708 -2.373720 -0.077144 19 1 0 0.540502 -1.471381 1.190103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7851484 0.6411126 0.5249623 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 337.7645774430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 -0.000324 -0.000828 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003242 0.002179 0.007088 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.789962964537E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0023 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 0.003843079 -0.000459623 -0.014259827 2 6 0.000588087 -0.019003072 0.015981140 3 6 0.002628171 0.004663513 -0.002873230 4 6 0.002751469 -0.000913886 -0.000830323 5 6 -0.003168284 -0.000477447 0.000774337 6 6 -0.001200194 0.003504703 0.001525131 7 6 -0.009644132 0.021867218 0.057672043 8 6 -0.011545822 0.067691167 -0.056652751 9 1 -0.000654155 -0.000261054 0.000902088 10 1 -0.000262903 -0.000292527 0.000403266 11 1 0.000318095 -0.000449629 -0.000342884 12 1 0.000592122 0.000038363 -0.000989703 13 1 0.009143871 -0.002383888 -0.025561575 14 16 -0.018309421 -0.123167848 0.000195008 15 1 0.001151580 -0.007616189 -0.004292257 16 8 0.008304938 0.047773511 0.005686687 17 8 0.009218247 0.039297383 -0.002107873 18 1 -0.000280908 -0.019584815 0.025399078 19 1 0.006526159 -0.010225880 -0.000628355 ------------------------------------------------------------------- Cartesian Forces: Max 0.123167848 RMS 0.024513990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038438273 RMS 0.008270787 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 11 ITU= 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.01650 0.01694 0.02086 0.02098 Eigenvalues --- 0.02130 0.02137 0.02191 0.02225 0.02240 Eigenvalues --- 0.03457 0.03984 0.04469 0.05480 0.07944 Eigenvalues --- 0.09259 0.10173 0.10930 0.13409 0.15192 Eigenvalues --- 0.15993 0.15994 0.15999 0.16011 0.17307 Eigenvalues --- 0.19183 0.21999 0.22629 0.23770 0.24375 Eigenvalues --- 0.24583 0.27471 0.32345 0.33528 0.33654 Eigenvalues --- 0.33762 0.33804 0.33909 0.34846 0.35971 Eigenvalues --- 0.41969 0.43452 0.44615 0.45722 0.47590 Eigenvalues --- 0.49506 0.56906 0.79731 1.04108 1.23590 Eigenvalues --- 1.72050 RFO step: Lambda=-4.43967509D-02 EMin= 4.38672494D-04 Quartic linear search produced a step of -0.15048. Iteration 1 RMS(Cart)= 0.00502523 RMS(Int)= 0.05378800 Iteration 2 RMS(Cart)= 0.00103575 RMS(Int)= 0.05255146 Iteration 3 RMS(Cart)= 0.00097379 RMS(Int)= 0.05138852 Iteration 4 RMS(Cart)= 0.00091774 RMS(Int)= 0.05029218 Iteration 5 RMS(Cart)= 0.00086683 RMS(Int)= 0.04925637 Iteration 6 RMS(Cart)= 0.00082042 RMS(Int)= 0.04827576 Iteration 7 RMS(Cart)= 0.00077794 RMS(Int)= 0.04734570 Iteration 8 RMS(Cart)= 0.00073895 RMS(Int)= 0.04646204 Iteration 9 RMS(Cart)= 0.00070304 RMS(Int)= 0.04562113 New curvilinear step failed, DQL= 5.35D+00 SP=-4.17D-02. ITry= 1 IFail=1 DXMaxC= 5.27D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00452546 RMS(Int)= 0.04840656 Iteration 2 RMS(Cart)= 0.00081922 RMS(Int)= 0.04742975 Iteration 3 RMS(Cart)= 0.00077699 RMS(Int)= 0.04650307 Iteration 4 RMS(Cart)= 0.00073827 RMS(Int)= 0.04562237 Iteration 5 RMS(Cart)= 0.00070264 RMS(Int)= 0.04478399 Iteration 6 RMS(Cart)= 0.00066978 RMS(Int)= 0.04398466 Iteration 7 RMS(Cart)= 0.00063938 RMS(Int)= 0.04322148 Iteration 8 RMS(Cart)= 0.00061119 RMS(Int)= 0.04249183 Iteration 9 RMS(Cart)= 0.00058498 RMS(Int)= 0.04179334 Iteration 10 RMS(Cart)= 0.00056058 RMS(Int)= 0.04112389 Iteration 11 RMS(Cart)= 0.00053779 RMS(Int)= 0.04048156 Iteration 12 RMS(Cart)= 0.00051648 RMS(Int)= 0.03986459 Iteration 13 RMS(Cart)= 0.00049651 RMS(Int)= 0.03927140 Iteration 14 RMS(Cart)= 0.00047777 RMS(Int)= 0.03870053 Iteration 15 RMS(Cart)= 0.00046014 RMS(Int)= 0.03815065 New curvilinear step failed, DQL= 5.36D+00 SP=-5.41D-02. ITry= 2 IFail=1 DXMaxC= 5.81D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00402597 RMS(Int)= 0.04302603 Iteration 2 RMS(Cart)= 0.00063341 RMS(Int)= 0.04227183 Iteration 3 RMS(Cart)= 0.00060557 RMS(Int)= 0.04155064 Iteration 4 RMS(Cart)= 0.00057971 RMS(Int)= 0.04086014 Iteration 5 RMS(Cart)= 0.00055563 RMS(Int)= 0.04019820 Iteration 6 RMS(Cart)= 0.00053317 RMS(Int)= 0.03956293 Iteration 7 RMS(Cart)= 0.00051217 RMS(Int)= 0.03895260 Iteration 8 RMS(Cart)= 0.00049251 RMS(Int)= 0.03836561 Iteration 9 RMS(Cart)= 0.00047406 RMS(Int)= 0.03780054 Iteration 10 RMS(Cart)= 0.00045673 RMS(Int)= 0.03725607 Iteration 11 RMS(Cart)= 0.00044041 RMS(Int)= 0.03673099 Iteration 12 RMS(Cart)= 0.00042504 RMS(Int)= 0.03622419 Iteration 13 RMS(Cart)= 0.00041052 RMS(Int)= 0.03573464 Iteration 14 RMS(Cart)= 0.00039680 RMS(Int)= 0.03526141 Iteration 15 RMS(Cart)= 0.00038382 RMS(Int)= 0.03480363 Iteration 16 RMS(Cart)= 0.00037152 RMS(Int)= 0.03436048 Iteration 17 RMS(Cart)= 0.00035985 RMS(Int)= 0.03393122 Iteration 18 RMS(Cart)= 0.00034876 RMS(Int)= 0.03351516 Iteration 19 RMS(Cart)= 0.00033822 RMS(Int)= 0.03311163 Iteration 20 RMS(Cart)= 0.00032819 RMS(Int)= 0.03272005 Iteration 21 RMS(Cart)= 0.00031863 RMS(Int)= 0.03233985 Iteration 22 RMS(Cart)= 0.00030951 RMS(Int)= 0.03197051 Iteration 23 RMS(Cart)= 0.00030081 RMS(Int)= 0.03161152 Iteration 24 RMS(Cart)= 0.00029250 RMS(Int)= 0.03126243 Iteration 25 RMS(Cart)= 0.00028454 RMS(Int)= 0.03092282 New curvilinear step failed, DQL= 5.37D+00 SP=-6.59D-02. ITry= 3 IFail=1 DXMaxC= 6.27D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00352690 RMS(Int)= 0.03764766 Iteration 2 RMS(Cart)= 0.00047660 RMS(Int)= 0.03708110 Iteration 3 RMS(Cart)= 0.00045894 RMS(Int)= 0.03653546 Iteration 4 RMS(Cart)= 0.00044234 RMS(Int)= 0.03600948 Iteration 5 RMS(Cart)= 0.00042672 RMS(Int)= 0.03550202 Iteration 6 RMS(Cart)= 0.00041199 RMS(Int)= 0.03501202 Iteration 7 RMS(Cart)= 0.00039808 RMS(Int)= 0.03453851 Iteration 8 RMS(Cart)= 0.00038494 RMS(Int)= 0.03408059 Iteration 9 RMS(Cart)= 0.00037249 RMS(Int)= 0.03363742 Iteration 10 RMS(Cart)= 0.00036070 RMS(Int)= 0.03320824 Iteration 11 RMS(Cart)= 0.00034951 RMS(Int)= 0.03279234 Iteration 12 RMS(Cart)= 0.00033889 RMS(Int)= 0.03238905 Iteration 13 RMS(Cart)= 0.00032878 RMS(Int)= 0.03199776 Iteration 14 RMS(Cart)= 0.00031916 RMS(Int)= 0.03161788 Iteration 15 RMS(Cart)= 0.00031000 RMS(Int)= 0.03124889 Iteration 16 RMS(Cart)= 0.00030126 RMS(Int)= 0.03089028 Iteration 17 RMS(Cart)= 0.00029291 RMS(Int)= 0.03054157 Iteration 18 RMS(Cart)= 0.00028494 RMS(Int)= 0.03020234 Iteration 19 RMS(Cart)= 0.00027732 RMS(Int)= 0.02987216 Iteration 20 RMS(Cart)= 0.00027002 RMS(Int)= 0.02955065 Iteration 21 RMS(Cart)= 0.00026304 RMS(Int)= 0.02923744 Iteration 22 RMS(Cart)= 0.00025634 RMS(Int)= 0.02893219 Iteration 23 RMS(Cart)= 0.00024992 RMS(Int)= 0.02863457 Iteration 24 RMS(Cart)= 0.00024376 RMS(Int)= 0.02834428 Iteration 25 RMS(Cart)= 0.00023784 RMS(Int)= 0.02806102 Iteration 26 RMS(Cart)= 0.00023215 RMS(Int)= 0.02778453 Iteration 27 RMS(Cart)= 0.00022668 RMS(Int)= 0.02751455 Iteration 28 RMS(Cart)= 0.00022141 RMS(Int)= 0.02725083 Iteration 29 RMS(Cart)= 0.00021634 RMS(Int)= 0.02699314 Iteration 30 RMS(Cart)= 0.00021146 RMS(Int)= 0.02674126 Iteration 31 RMS(Cart)= 0.00020675 RMS(Int)= 0.02649497 Iteration 32 RMS(Cart)= 0.00020221 RMS(Int)= 0.02625409 Iteration 33 RMS(Cart)= 0.00019783 RMS(Int)= 0.02601843 Iteration 34 RMS(Cart)= 0.00019360 RMS(Int)= 0.02578779 Iteration 35 RMS(Cart)= 0.00018952 RMS(Int)= 0.02556202 Iteration 36 RMS(Cart)= 0.00018557 RMS(Int)= 0.02534095 Iteration 37 RMS(Cart)= 0.00018175 RMS(Int)= 0.02512442 Iteration 38 RMS(Cart)= 0.00017806 RMS(Int)= 0.02491229 Iteration 39 RMS(Cart)= 0.00017448 RMS(Int)= 0.02470441 Iteration 40 RMS(Cart)= 0.00017102 RMS(Int)= 0.02450065 Iteration 41 RMS(Cart)= 0.00016767 RMS(Int)= 0.02430088 Iteration 42 RMS(Cart)= 0.00016442 RMS(Int)= 0.02410498 Iteration 43 RMS(Cart)= 0.00016127 RMS(Int)= 0.02391282 Iteration 44 RMS(Cart)= 0.00015822 RMS(Int)= 0.02372430 Iteration 45 RMS(Cart)= 0.00015526 RMS(Int)= 0.02353931 New curvilinear step failed, DQL= 5.39D+00 SP=-7.80D-02. ITry= 4 IFail=1 DXMaxC= 6.77D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00302844 RMS(Int)= 0.03227342 Iteration 2 RMS(Cart)= 0.00034714 RMS(Int)= 0.03186160 Iteration 3 RMS(Cart)= 0.00033641 RMS(Int)= 0.03146247 Iteration 4 RMS(Cart)= 0.00032622 RMS(Int)= 0.03107539 Iteration 5 RMS(Cart)= 0.00031654 RMS(Int)= 0.03069977 Iteration 6 RMS(Cart)= 0.00030732 RMS(Int)= 0.03033505 Iteration 7 RMS(Cart)= 0.00029854 RMS(Int)= 0.02998073 Iteration 8 RMS(Cart)= 0.00029016 RMS(Int)= 0.02963632 Iteration 9 RMS(Cart)= 0.00028217 RMS(Int)= 0.02930136 Iteration 10 RMS(Cart)= 0.00027454 RMS(Int)= 0.02897545 Iteration 11 RMS(Cart)= 0.00026724 RMS(Int)= 0.02865818 Iteration 12 RMS(Cart)= 0.00026025 RMS(Int)= 0.02834918 Iteration 13 RMS(Cart)= 0.00025356 RMS(Int)= 0.02804811 Iteration 14 RMS(Cart)= 0.00024715 RMS(Int)= 0.02775462 Iteration 15 RMS(Cart)= 0.00024100 RMS(Int)= 0.02746842 Iteration 16 RMS(Cart)= 0.00023510 RMS(Int)= 0.02718922 Iteration 17 RMS(Cart)= 0.00022944 RMS(Int)= 0.02691672 Iteration 18 RMS(Cart)= 0.00022399 RMS(Int)= 0.02665069 Iteration 19 RMS(Cart)= 0.00021875 RMS(Int)= 0.02639086 Iteration 20 RMS(Cart)= 0.00021371 RMS(Int)= 0.02613700 Iteration 21 RMS(Cart)= 0.00020886 RMS(Int)= 0.02588890 Iteration 22 RMS(Cart)= 0.00020419 RMS(Int)= 0.02564634 Iteration 23 RMS(Cart)= 0.00019968 RMS(Int)= 0.02540912 Iteration 24 RMS(Cart)= 0.00019534 RMS(Int)= 0.02517705 Iteration 25 RMS(Cart)= 0.00019114 RMS(Int)= 0.02494996 Iteration 26 RMS(Cart)= 0.00018710 RMS(Int)= 0.02472767 Iteration 27 RMS(Cart)= 0.00018319 RMS(Int)= 0.02451002 Iteration 28 RMS(Cart)= 0.00017941 RMS(Int)= 0.02429685 Iteration 29 RMS(Cart)= 0.00017575 RMS(Int)= 0.02408801 Iteration 30 RMS(Cart)= 0.00017222 RMS(Int)= 0.02388337 Iteration 31 RMS(Cart)= 0.00016880 RMS(Int)= 0.02368278 Iteration 32 RMS(Cart)= 0.00016549 RMS(Int)= 0.02348613 Iteration 33 RMS(Cart)= 0.00016228 RMS(Int)= 0.02329328 Iteration 34 RMS(Cart)= 0.00015918 RMS(Int)= 0.02310411 Iteration 35 RMS(Cart)= 0.00015617 RMS(Int)= 0.02291853 Iteration 36 RMS(Cart)= 0.00015324 RMS(Int)= 0.02273640 Iteration 37 RMS(Cart)= 0.00015041 RMS(Int)= 0.02255764 Iteration 38 RMS(Cart)= 0.00014766 RMS(Int)= 0.02238215 Iteration 39 RMS(Cart)= 0.00014500 RMS(Int)= 0.02220982 Iteration 40 RMS(Cart)= 0.00014240 RMS(Int)= 0.02204057 Iteration 41 RMS(Cart)= 0.00013989 RMS(Int)= 0.02187431 Iteration 42 RMS(Cart)= 0.00013744 RMS(Int)= 0.02171095 Iteration 43 RMS(Cart)= 0.00013506 RMS(Int)= 0.02155041 Iteration 44 RMS(Cart)= 0.00013275 RMS(Int)= 0.02139263 Iteration 45 RMS(Cart)= 0.00013050 RMS(Int)= 0.02123751 Iteration 46 RMS(Cart)= 0.00012832 RMS(Int)= 0.02108499 Iteration 47 RMS(Cart)= 0.00012619 RMS(Int)= 0.02093500 Iteration 48 RMS(Cart)= 0.00012412 RMS(Int)= 0.02078747 Iteration 49 RMS(Cart)= 0.00012210 RMS(Int)= 0.02064235 Iteration 50 RMS(Cart)= 0.00012013 RMS(Int)= 0.02049955 Iteration 51 RMS(Cart)= 0.00011821 RMS(Int)= 0.02035904 Iteration 52 RMS(Cart)= 0.00011635 RMS(Int)= 0.02022074 Iteration 53 RMS(Cart)= 0.00011453 RMS(Int)= 0.02008461 Iteration 54 RMS(Cart)= 0.00011275 RMS(Int)= 0.01995058 Iteration 55 RMS(Cart)= 0.00011102 RMS(Int)= 0.01981861 Iteration 56 RMS(Cart)= 0.00010933 RMS(Int)= 0.01968865 Iteration 57 RMS(Cart)= 0.00010769 RMS(Int)= 0.01956065 Iteration 58 RMS(Cart)= 0.00010608 RMS(Int)= 0.01943456 Iteration 59 RMS(Cart)= 0.00010451 RMS(Int)= 0.01931034 Iteration 60 RMS(Cart)= 0.00010297 RMS(Int)= 0.01918794 Iteration 61 RMS(Cart)= 0.00010148 RMS(Int)= 0.01906732 Iteration 62 RMS(Cart)= 0.00010001 RMS(Int)= 0.01894844 Iteration 63 RMS(Cart)= 0.00009858 RMS(Int)= 0.01883126 Iteration 64 RMS(Cart)= 0.00009719 RMS(Int)= 0.01871574 Iteration 65 RMS(Cart)= 0.00009582 RMS(Int)= 0.01860184 Iteration 66 RMS(Cart)= 0.00009448 RMS(Int)= 0.01848954 Iteration 67 RMS(Cart)= 0.00009318 RMS(Int)= 0.01837878 Iteration 68 RMS(Cart)= 0.00009190 RMS(Int)= 0.01826954 Iteration 69 RMS(Cart)= 0.00009065 RMS(Int)= 0.01816180 Iteration 70 RMS(Cart)= 0.00008943 RMS(Int)= 0.01805550 Iteration 71 RMS(Cart)= 0.00008823 RMS(Int)= 0.01795063 Iteration 72 RMS(Cart)= 0.00008706 RMS(Int)= 0.01784715 Iteration 73 RMS(Cart)= 0.00008591 RMS(Int)= 0.01774504 Iteration 74 RMS(Cart)= 0.00008479 RMS(Int)= 0.01764426 Iteration 75 RMS(Cart)= 0.00008369 RMS(Int)= 0.01754479 Iteration 76 RMS(Cart)= 0.00008261 RMS(Int)= 0.01744660 Iteration 77 RMS(Cart)= 0.00008156 RMS(Int)= 0.01734966 Iteration 78 RMS(Cart)= 0.00008052 RMS(Int)= 0.01725396 Iteration 79 RMS(Cart)= 0.00007951 RMS(Int)= 0.01715946 Iteration 80 RMS(Cart)= 0.00007852 RMS(Int)= 0.01706615 Iteration 81 RMS(Cart)= 0.00007754 RMS(Int)= 0.01697399 Iteration 82 RMS(Cart)= 0.00007659 RMS(Int)= 0.01688297 Iteration 83 RMS(Cart)= 0.00007565 RMS(Int)= 0.01679306 Iteration 84 RMS(Cart)= 0.00007473 RMS(Int)= 0.01670425 Iteration 85 RMS(Cart)= 0.00007383 RMS(Int)= 0.01661651 Iteration 86 RMS(Cart)= 0.00007295 RMS(Int)= 0.01652982 Iteration 87 RMS(Cart)= 0.00007208 RMS(Int)= 0.01644416 Iteration 88 RMS(Cart)= 0.00007123 RMS(Int)= 0.01635951 Iteration 89 RMS(Cart)= 0.00007039 RMS(Int)= 0.01627586 Iteration 90 RMS(Cart)= 0.00006957 RMS(Int)= 0.01619319 Iteration 91 RMS(Cart)= 0.00006877 RMS(Int)= 0.01611147 Iteration 92 RMS(Cart)= 0.00006798 RMS(Int)= 0.01603069 New curvilinear step failed, DQL= 5.40D+00 SP=-9.02D-02. ITry= 5 IFail=1 DXMaxC= 7.32D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00253096 RMS(Int)= 0.02690672 Iteration 2 RMS(Cart)= 0.00024421 RMS(Int)= 0.02661781 Iteration 3 RMS(Cart)= 0.00023791 RMS(Int)= 0.02633632 Iteration 4 RMS(Cart)= 0.00023188 RMS(Int)= 0.02606196 Iteration 5 RMS(Cart)= 0.00022610 RMS(Int)= 0.02579441 Iteration 6 RMS(Cart)= 0.00022056 RMS(Int)= 0.02553341 Iteration 7 RMS(Cart)= 0.00021524 RMS(Int)= 0.02527869 Iteration 8 RMS(Cart)= 0.00021013 RMS(Int)= 0.02503000 Iteration 9 RMS(Cart)= 0.00020521 RMS(Int)= 0.02478712 Iteration 10 RMS(Cart)= 0.00020049 RMS(Int)= 0.02454981 Iteration 11 RMS(Cart)= 0.00019594 RMS(Int)= 0.02431788 Iteration 12 RMS(Cart)= 0.00019156 RMS(Int)= 0.02409112 Iteration 13 RMS(Cart)= 0.00018734 RMS(Int)= 0.02386934 Iteration 14 RMS(Cart)= 0.00018327 RMS(Int)= 0.02365237 Iteration 15 RMS(Cart)= 0.00017935 RMS(Int)= 0.02344003 Iteration 16 RMS(Cart)= 0.00017556 RMS(Int)= 0.02323217 Iteration 17 RMS(Cart)= 0.00017190 RMS(Int)= 0.02302863 Iteration 18 RMS(Cart)= 0.00016837 RMS(Int)= 0.02282927 Iteration 19 RMS(Cart)= 0.00016495 RMS(Int)= 0.02263394 Iteration 20 RMS(Cart)= 0.00016165 RMS(Int)= 0.02244252 Iteration 21 RMS(Cart)= 0.00015845 RMS(Int)= 0.02225488 Iteration 22 RMS(Cart)= 0.00015536 RMS(Int)= 0.02207089 Iteration 23 RMS(Cart)= 0.00015236 RMS(Int)= 0.02189044 Iteration 24 RMS(Cart)= 0.00014946 RMS(Int)= 0.02171342 Iteration 25 RMS(Cart)= 0.00014665 RMS(Int)= 0.02153973 Iteration 26 RMS(Cart)= 0.00014392 RMS(Int)= 0.02136926 Iteration 27 RMS(Cart)= 0.00014128 RMS(Int)= 0.02120191 Iteration 28 RMS(Cart)= 0.00013871 RMS(Int)= 0.02103761 Iteration 29 RMS(Cart)= 0.00013622 RMS(Int)= 0.02087624 Iteration 30 RMS(Cart)= 0.00013380 RMS(Int)= 0.02071774 Iteration 31 RMS(Cart)= 0.00013145 RMS(Int)= 0.02056202 Iteration 32 RMS(Cart)= 0.00012917 RMS(Int)= 0.02040899 Iteration 33 RMS(Cart)= 0.00012695 RMS(Int)= 0.02025859 Iteration 34 RMS(Cart)= 0.00012480 RMS(Int)= 0.02011074 Iteration 35 RMS(Cart)= 0.00012270 RMS(Int)= 0.01996537 Iteration 36 RMS(Cart)= 0.00012066 RMS(Int)= 0.01982242 Iteration 37 RMS(Cart)= 0.00011867 RMS(Int)= 0.01968182 Iteration 38 RMS(Cart)= 0.00011674 RMS(Int)= 0.01954350 Iteration 39 RMS(Cart)= 0.00011486 RMS(Int)= 0.01940742 Iteration 40 RMS(Cart)= 0.00011302 RMS(Int)= 0.01927350 Iteration 41 RMS(Cart)= 0.00011123 RMS(Int)= 0.01914170 Iteration 42 RMS(Cart)= 0.00010949 RMS(Int)= 0.01901196 Iteration 43 RMS(Cart)= 0.00010780 RMS(Int)= 0.01888423 Iteration 44 RMS(Cart)= 0.00010614 RMS(Int)= 0.01875846 Iteration 45 RMS(Cart)= 0.00010453 RMS(Int)= 0.01863460 Iteration 46 RMS(Cart)= 0.00010295 RMS(Int)= 0.01851261 Iteration 47 RMS(Cart)= 0.00010141 RMS(Int)= 0.01839244 Iteration 48 RMS(Cart)= 0.00009991 RMS(Int)= 0.01827404 Iteration 49 RMS(Cart)= 0.00009845 RMS(Int)= 0.01815737 Iteration 50 RMS(Cart)= 0.00009702 RMS(Int)= 0.01804240 Iteration 51 RMS(Cart)= 0.00009562 RMS(Int)= 0.01792909 Iteration 52 RMS(Cart)= 0.00009426 RMS(Int)= 0.01781739 Iteration 53 RMS(Cart)= 0.00009292 RMS(Int)= 0.01770727 Iteration 54 RMS(Cart)= 0.00009162 RMS(Int)= 0.01759869 Iteration 55 RMS(Cart)= 0.00009034 RMS(Int)= 0.01749162 Iteration 56 RMS(Cart)= 0.00008910 RMS(Int)= 0.01738603 Iteration 57 RMS(Cart)= 0.00008788 RMS(Int)= 0.01728188 Iteration 58 RMS(Cart)= 0.00008669 RMS(Int)= 0.01717914 Iteration 59 RMS(Cart)= 0.00008552 RMS(Int)= 0.01707779 Iteration 60 RMS(Cart)= 0.00008438 RMS(Int)= 0.01697778 Iteration 61 RMS(Cart)= 0.00008326 RMS(Int)= 0.01687910 Iteration 62 RMS(Cart)= 0.00008217 RMS(Int)= 0.01678172 Iteration 63 RMS(Cart)= 0.00008110 RMS(Int)= 0.01668560 Iteration 64 RMS(Cart)= 0.00008005 RMS(Int)= 0.01659072 Iteration 65 RMS(Cart)= 0.00007903 RMS(Int)= 0.01649706 Iteration 66 RMS(Cart)= 0.00007802 RMS(Int)= 0.01640459 Iteration 67 RMS(Cart)= 0.00007704 RMS(Int)= 0.01631328 Iteration 68 RMS(Cart)= 0.00007607 RMS(Int)= 0.01622312 Iteration 69 RMS(Cart)= 0.00007513 RMS(Int)= 0.01613408 Iteration 70 RMS(Cart)= 0.00007420 RMS(Int)= 0.01604614 Iteration 71 RMS(Cart)= 0.00007329 RMS(Int)= 0.01595928 Iteration 72 RMS(Cart)= 0.00007240 RMS(Int)= 0.01587347 Iteration 73 RMS(Cart)= 0.00007152 RMS(Int)= 0.01578870 Iteration 74 RMS(Cart)= 0.00007067 RMS(Int)= 0.01570495 Iteration 75 RMS(Cart)= 0.00006983 RMS(Int)= 0.01562219 Iteration 76 RMS(Cart)= 0.00006900 RMS(Int)= 0.01554041 Iteration 77 RMS(Cart)= 0.00006819 RMS(Int)= 0.01545959 Iteration 78 RMS(Cart)= 0.00006740 RMS(Int)= 0.01537971 Iteration 79 RMS(Cart)= 0.00006662 RMS(Int)= 0.01530076 Iteration 80 RMS(Cart)= 0.00006585 RMS(Int)= 0.01522271 Iteration 81 RMS(Cart)= 0.00006510 RMS(Int)= 0.01514555 Iteration 82 RMS(Cart)= 0.00006436 RMS(Int)= 0.01506927 Iteration 83 RMS(Cart)= 0.00006364 RMS(Int)= 0.01499385 Iteration 84 RMS(Cart)= 0.00006293 RMS(Int)= 0.01491927 Iteration 85 RMS(Cart)= 0.00006223 RMS(Int)= 0.01484552 Iteration 86 RMS(Cart)= 0.00006154 RMS(Int)= 0.01477258 Iteration 87 RMS(Cart)= 0.00006087 RMS(Int)= 0.01470045 Iteration 88 RMS(Cart)= 0.00006020 RMS(Int)= 0.01462910 Iteration 89 RMS(Cart)= 0.00005955 RMS(Int)= 0.01455852 Iteration 90 RMS(Cart)= 0.00005891 RMS(Int)= 0.01448870 Iteration 91 RMS(Cart)= 0.00005828 RMS(Int)= 0.01441963 Iteration 92 RMS(Cart)= 0.00005766 RMS(Int)= 0.01435129 Iteration 93 RMS(Cart)= 0.00005706 RMS(Int)= 0.01428368 Iteration 94 RMS(Cart)= 0.00005646 RMS(Int)= 0.01421677 Iteration 95 RMS(Cart)= 0.00005587 RMS(Int)= 0.01415056 Iteration 96 RMS(Cart)= 0.00005529 RMS(Int)= 0.01408504 Iteration 97 RMS(Cart)= 0.00005472 RMS(Int)= 0.01402019 Iteration 98 RMS(Cart)= 0.00005416 RMS(Int)= 0.01395601 Iteration 99 RMS(Cart)= 0.00005361 RMS(Int)= 0.01389248 Iteration100 RMS(Cart)= 0.00005307 RMS(Int)= 0.01382959 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 5.94D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00203518 RMS(Int)= 0.02155418 Iteration 2 RMS(Cart)= 0.00018720 RMS(Int)= 0.02133361 Iteration 3 RMS(Cart)= 0.00018231 RMS(Int)= 0.02111878 Iteration 4 RMS(Cart)= 0.00017764 RMS(Int)= 0.02090945 Iteration 5 RMS(Cart)= 0.00017316 RMS(Int)= 0.02070539 Iteration 6 RMS(Cart)= 0.00016887 RMS(Int)= 0.02050637 Iteration 7 RMS(Cart)= 0.00016476 RMS(Int)= 0.02031219 Iteration 8 RMS(Cart)= 0.00016081 RMS(Int)= 0.02012266 Iteration 9 RMS(Cart)= 0.00015702 RMS(Int)= 0.01993758 Iteration 10 RMS(Cart)= 0.00015337 RMS(Int)= 0.01975679 Iteration 11 RMS(Cart)= 0.00014987 RMS(Int)= 0.01958013 Iteration 12 RMS(Cart)= 0.00014650 RMS(Int)= 0.01940742 Iteration 13 RMS(Cart)= 0.00014326 RMS(Int)= 0.01923854 Iteration 14 RMS(Cart)= 0.00014013 RMS(Int)= 0.01907334 Iteration 15 RMS(Cart)= 0.00013712 RMS(Int)= 0.01891168 Iteration 16 RMS(Cart)= 0.00013421 RMS(Int)= 0.01875344 Iteration 17 RMS(Cart)= 0.00013141 RMS(Int)= 0.01859850 Iteration 18 RMS(Cart)= 0.00012871 RMS(Int)= 0.01844674 Iteration 19 RMS(Cart)= 0.00012609 RMS(Int)= 0.01829806 Iteration 20 RMS(Cart)= 0.00012357 RMS(Int)= 0.01815236 Iteration 21 RMS(Cart)= 0.00012113 RMS(Int)= 0.01800953 Iteration 22 RMS(Cart)= 0.00011876 RMS(Int)= 0.01786948 Iteration 23 RMS(Cart)= 0.00011648 RMS(Int)= 0.01773212 Iteration 24 RMS(Cart)= 0.00011427 RMS(Int)= 0.01759736 Iteration 25 RMS(Cart)= 0.00011212 RMS(Int)= 0.01746513 Iteration 26 RMS(Cart)= 0.00011005 RMS(Int)= 0.01733534 Iteration 27 RMS(Cart)= 0.00010804 RMS(Int)= 0.01720792 Iteration 28 RMS(Cart)= 0.00010609 RMS(Int)= 0.01708280 Iteration 29 RMS(Cart)= 0.00010419 RMS(Int)= 0.01695991 Iteration 30 RMS(Cart)= 0.00010236 RMS(Int)= 0.01683918 Iteration 31 RMS(Cart)= 0.00010057 RMS(Int)= 0.01672055 Iteration 32 RMS(Cart)= 0.00009884 RMS(Int)= 0.01660396 Iteration 33 RMS(Cart)= 0.00009716 RMS(Int)= 0.01648935 Iteration 34 RMS(Cart)= 0.00009553 RMS(Int)= 0.01637667 Iteration 35 RMS(Cart)= 0.00009394 RMS(Int)= 0.01626586 Iteration 36 RMS(Cart)= 0.00009239 RMS(Int)= 0.01615687 Iteration 37 RMS(Cart)= 0.00009089 RMS(Int)= 0.01604966 Iteration 38 RMS(Cart)= 0.00008943 RMS(Int)= 0.01594416 Iteration 39 RMS(Cart)= 0.00008800 RMS(Int)= 0.01584034 Iteration 40 RMS(Cart)= 0.00008662 RMS(Int)= 0.01573816 Iteration 41 RMS(Cart)= 0.00008527 RMS(Int)= 0.01563757 Iteration 42 RMS(Cart)= 0.00008395 RMS(Int)= 0.01553853 Iteration 43 RMS(Cart)= 0.00008267 RMS(Int)= 0.01544099 Iteration 44 RMS(Cart)= 0.00008142 RMS(Int)= 0.01534493 Iteration 45 RMS(Cart)= 0.00008020 RMS(Int)= 0.01525031 Iteration 46 RMS(Cart)= 0.00007901 RMS(Int)= 0.01515709 Iteration 47 RMS(Cart)= 0.00007785 RMS(Int)= 0.01506523 Iteration 48 RMS(Cart)= 0.00007672 RMS(Int)= 0.01497470 Iteration 49 RMS(Cart)= 0.00007562 RMS(Int)= 0.01488548 Iteration 50 RMS(Cart)= 0.00007454 RMS(Int)= 0.01479753 Iteration 51 RMS(Cart)= 0.00007349 RMS(Int)= 0.01471081 Iteration 52 RMS(Cart)= 0.00007246 RMS(Int)= 0.01462531 Iteration 53 RMS(Cart)= 0.00007146 RMS(Int)= 0.01454099 Iteration 54 RMS(Cart)= 0.00007048 RMS(Int)= 0.01445783 Iteration 55 RMS(Cart)= 0.00006952 RMS(Int)= 0.01437580 Iteration 56 RMS(Cart)= 0.00006858 RMS(Int)= 0.01429487 Iteration 57 RMS(Cart)= 0.00006767 RMS(Int)= 0.01421503 Iteration 58 RMS(Cart)= 0.00006677 RMS(Int)= 0.01413624 Iteration 59 RMS(Cart)= 0.00006589 RMS(Int)= 0.01405848 Iteration 60 RMS(Cart)= 0.00006504 RMS(Int)= 0.01398174 Iteration 61 RMS(Cart)= 0.00006420 RMS(Int)= 0.01390598 Iteration 62 RMS(Cart)= 0.00006337 RMS(Int)= 0.01383120 Iteration 63 RMS(Cart)= 0.00006257 RMS(Int)= 0.01375736 Iteration 64 RMS(Cart)= 0.00006178 RMS(Int)= 0.01368445 Iteration 65 RMS(Cart)= 0.00006101 RMS(Int)= 0.01361245 Iteration 66 RMS(Cart)= 0.00006026 RMS(Int)= 0.01354134 Iteration 67 RMS(Cart)= 0.00005952 RMS(Int)= 0.01347111 Iteration 68 RMS(Cart)= 0.00005879 RMS(Int)= 0.01340173 Iteration 69 RMS(Cart)= 0.00005808 RMS(Int)= 0.01333318 Iteration 70 RMS(Cart)= 0.00005738 RMS(Int)= 0.01326546 Iteration 71 RMS(Cart)= 0.00005670 RMS(Int)= 0.01319855 Iteration 72 RMS(Cart)= 0.00005603 RMS(Int)= 0.01313242 Iteration 73 RMS(Cart)= 0.00005538 RMS(Int)= 0.01306707 Iteration 74 RMS(Cart)= 0.00005473 RMS(Int)= 0.01300248 Iteration 75 RMS(Cart)= 0.00005410 RMS(Int)= 0.01293863 Iteration 76 RMS(Cart)= 0.00005348 RMS(Int)= 0.01287551 Iteration 77 RMS(Cart)= 0.00005287 RMS(Int)= 0.01281311 Iteration 78 RMS(Cart)= 0.00005228 RMS(Int)= 0.01275142 Iteration 79 RMS(Cart)= 0.00005169 RMS(Int)= 0.01269041 Iteration 80 RMS(Cart)= 0.00005112 RMS(Int)= 0.01263009 Iteration 81 RMS(Cart)= 0.00005055 RMS(Int)= 0.01257043 Iteration 82 RMS(Cart)= 0.00005000 RMS(Int)= 0.01251142 Iteration 83 RMS(Cart)= 0.00004945 RMS(Int)= 0.01245305 Iteration 84 RMS(Cart)= 0.00004892 RMS(Int)= 0.01239532 Iteration 85 RMS(Cart)= 0.00004839 RMS(Int)= 0.01233821 Iteration 86 RMS(Cart)= 0.00004788 RMS(Int)= 0.01228170 Iteration 87 RMS(Cart)= 0.00004737 RMS(Int)= 0.01222580 Iteration 88 RMS(Cart)= 0.00004687 RMS(Int)= 0.01217048 Iteration 89 RMS(Cart)= 0.00004638 RMS(Int)= 0.01211574 Iteration 90 RMS(Cart)= 0.00004590 RMS(Int)= 0.01206156 Iteration 91 RMS(Cart)= 0.00004543 RMS(Int)= 0.01200795 Iteration 92 RMS(Cart)= 0.00004496 RMS(Int)= 0.01195488 Iteration 93 RMS(Cart)= 0.00004451 RMS(Int)= 0.01190236 Iteration 94 RMS(Cart)= 0.00004406 RMS(Int)= 0.01185036 Iteration 95 RMS(Cart)= 0.00004361 RMS(Int)= 0.01179889 Iteration 96 RMS(Cart)= 0.00004318 RMS(Int)= 0.01174793 Iteration 97 RMS(Cart)= 0.00004275 RMS(Int)= 0.01169748 Iteration 98 RMS(Cart)= 0.00004233 RMS(Int)= 0.01164752 Iteration 99 RMS(Cart)= 0.00004191 RMS(Int)= 0.01159805 Iteration100 RMS(Cart)= 0.00004151 RMS(Int)= 0.01154907 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 4.58D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00524016 RMS(Int)= 0.01180882 Iteration 2 RMS(Cart)= 0.00632602 RMS(Int)= 0.00463852 Iteration 3 RMS(Cart)= 0.00368992 RMS(Int)= 0.00059228 Iteration 4 RMS(Cart)= 0.00011626 RMS(Int)= 0.00042435 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00042431 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042431 ITry= 8 IFail=0 DXMaxC= 6.56D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68469 0.00253 0.00035 0.00952 0.00334 2.68803 R2 2.61660 0.00269 -0.00001 0.00998 0.00299 2.61958 R3 2.78137 0.00560 0.00015 -0.00973 -0.00265 2.77872 R4 2.60888 0.00369 -0.00003 0.01378 0.00411 2.61299 R5 2.87848 -0.01259 -0.00081 -0.06386 -0.01982 2.85867 R6 2.66601 -0.00099 0.00007 -0.00683 -0.00198 2.66403 R7 2.05861 -0.00066 0.00000 -0.00367 -0.00110 2.05751 R8 2.62621 0.00248 0.00005 0.01303 0.00395 2.63016 R9 2.06005 -0.00037 0.00000 -0.00235 -0.00070 2.05935 R10 2.66468 -0.00107 0.00003 -0.00609 -0.00181 2.66287 R11 2.06158 -0.00056 0.00002 -0.00331 -0.00097 2.06061 R12 2.05763 -0.00061 -0.00001 -0.00315 -0.00095 2.05668 R13 2.11626 -0.00659 0.00004 -0.01524 -0.00453 2.11172 R14 3.34538 0.00649 -0.00079 0.03718 0.01019 3.35558 R15 2.21127 -0.00446 -0.00004 -0.00491 -0.00151 2.20976 R16 3.31097 0.01228 0.00065 0.05154 0.01595 3.32691 R17 2.07185 0.00013 0.00047 0.00538 0.00208 2.07393 R18 2.19917 0.00035 0.00041 -0.04200 -0.01219 2.18698 R19 2.93126 -0.03844 -0.00089 -0.08678 -0.02692 2.90434 R20 2.86147 -0.02242 0.00117 -0.01933 -0.00463 2.85684 A1 2.10080 -0.00051 0.00004 -0.00111 -0.00029 2.10052 A2 1.94035 0.00147 -0.00066 0.00631 0.00133 1.94168 A3 2.23943 -0.00099 0.00054 -0.00420 -0.00083 2.23860 A4 2.10925 -0.00040 -0.00004 0.00099 0.00017 2.10942 A5 1.94585 0.00161 -0.00019 -0.00332 -0.00089 1.94496 A6 2.22787 -0.00122 0.00024 0.00199 0.00062 2.22849 A7 2.07009 -0.00039 -0.00003 -0.00566 -0.00170 2.06838 A8 2.12085 0.00001 -0.00001 0.00091 0.00025 2.12111 A9 2.09184 0.00036 0.00004 0.00466 0.00143 2.09326 A10 2.10523 0.00060 0.00007 0.00415 0.00133 2.10655 A11 2.07897 -0.00022 -0.00002 -0.00136 -0.00044 2.07853 A12 2.09893 -0.00039 -0.00004 -0.00284 -0.00090 2.09803 A13 2.10783 0.00047 0.00002 0.00320 0.00098 2.10881 A14 2.09695 -0.00027 -0.00002 -0.00199 -0.00062 2.09633 A15 2.07829 -0.00020 -0.00001 -0.00118 -0.00036 2.07793 A16 2.07119 0.00009 -0.00004 -0.00317 -0.00100 2.07019 A17 2.11478 -0.00001 0.00004 0.00053 0.00021 2.11499 A18 2.09692 -0.00010 0.00000 0.00253 0.00076 2.09768 A19 2.12922 0.00453 0.00504 -0.00632 0.00267 2.13189 A20 1.98083 -0.00347 0.00094 -0.00049 0.00024 1.98107 A21 1.71217 0.00989 0.01499 0.06219 0.03383 1.74600 A22 2.14116 -0.00426 -0.00522 -0.03548 -0.01598 2.12518 A23 1.42938 0.00545 -0.01126 0.08924 0.01579 1.44517 A24 1.82127 -0.00293 -0.00645 0.00034 -0.00611 1.81516 A25 1.94971 0.00188 0.00074 0.02036 0.00616 1.95587 A26 1.93821 0.01759 -0.00042 0.12025 0.03473 1.97294 A27 1.63359 0.01258 -0.00105 0.10921 0.03186 1.66545 A28 2.37313 -0.02250 -0.00005 -0.17535 -0.05238 2.32075 A29 1.75093 -0.00055 -0.00086 0.02994 0.00796 1.75889 A30 1.51802 0.00462 0.00052 0.03618 0.01147 1.52949 A31 1.59513 -0.00207 -0.00086 -0.02850 -0.00865 1.58649 A32 1.53580 -0.00424 0.00246 -0.02635 -0.00567 1.53013 A33 3.08845 0.02710 0.00174 0.13768 0.04231 3.13076 A34 3.12259 -0.01145 0.00286 -0.10004 -0.02688 3.09571 A35 1.59192 -0.02131 -0.00081 -0.09304 -0.02783 1.56408 A36 1.55991 0.02758 -0.00073 0.14666 0.04235 1.60226 D1 0.07050 0.00272 -0.00050 0.03249 0.00955 0.08005 D2 -3.05048 0.00343 -0.00087 0.04878 0.01383 -3.03665 D3 -2.99988 0.00323 0.00044 0.01898 0.00657 -2.99330 D4 0.16233 0.00393 0.00007 0.03527 0.01086 0.17319 D5 -0.03514 -0.00189 0.00058 -0.02797 -0.00794 -0.04309 D6 3.13258 -0.00110 0.00048 -0.02314 -0.00649 3.12609 D7 3.02179 -0.00237 -0.00060 -0.01141 -0.00431 3.01748 D8 -0.09367 -0.00158 -0.00070 -0.00658 -0.00286 -0.09653 D9 -3.00751 0.01148 -0.00407 0.16618 0.04606 -2.96144 D10 -0.12833 -0.00216 -0.00168 -0.00912 -0.00464 -0.13297 D11 1.78391 -0.00148 -0.00074 0.02295 0.00608 1.78999 D12 0.21241 0.01199 -0.00300 0.15111 0.04276 0.25516 D13 3.09158 -0.00165 -0.00061 -0.02419 -0.00795 3.08364 D14 -1.27936 -0.00096 0.00034 0.00788 0.00277 -1.27659 D15 -0.05562 -0.00172 0.00010 -0.01496 -0.00465 -0.06027 D16 3.11673 -0.00098 0.00000 -0.01202 -0.00377 3.11296 D17 3.06175 -0.00251 0.00053 -0.03418 -0.00971 3.05204 D18 -0.04908 -0.00177 0.00042 -0.03124 -0.00883 -0.05791 D19 -0.13378 -0.00357 0.00140 -0.04689 -0.01265 -0.14642 D20 -3.08779 0.01209 0.00027 0.12159 0.03862 -3.04917 D21 1.65704 0.00143 0.00013 0.03488 0.01088 1.66792 D22 3.03016 -0.00282 0.00100 -0.02920 -0.00799 3.02217 D23 0.07615 0.01284 -0.00013 0.13927 0.04328 0.11943 D24 -1.46220 0.00218 -0.00026 0.05257 0.01554 -1.44666 D25 0.00777 -0.00005 0.00021 -0.00570 -0.00143 0.00635 D26 -3.12213 0.00033 0.00000 -0.00080 -0.00016 -3.12228 D27 3.11914 -0.00078 0.00031 -0.00865 -0.00231 3.11682 D28 -0.01077 -0.00040 0.00010 -0.00375 -0.00104 -0.01181 D29 0.02661 0.00088 -0.00012 0.00966 0.00287 0.02947 D30 -3.13183 0.00055 -0.00023 0.01157 0.00324 -3.12860 D31 -3.12681 0.00050 0.00010 0.00471 0.00159 -3.12522 D32 -0.00206 0.00017 -0.00002 0.00661 0.00196 -0.00011 D33 -0.01242 0.00012 -0.00028 0.00749 0.00192 -0.01050 D34 3.10332 -0.00065 -0.00018 0.00267 0.00047 3.10379 D35 -3.13734 0.00045 -0.00017 0.00561 0.00156 -3.13579 D36 -0.02161 -0.00032 -0.00007 0.00080 0.00011 -0.02150 D37 0.04204 0.00022 0.00217 -0.01516 -0.00213 0.03991 D38 -3.08382 0.00978 -0.00019 0.06855 0.02065 -3.06318 D39 -2.55484 0.00776 0.01017 0.12211 0.04683 -2.50801 D40 2.91918 -0.01202 0.00619 -0.18680 -0.04944 2.86973 D41 -0.20668 -0.00246 0.00382 -0.10309 -0.02667 -0.23335 D42 0.32230 -0.00449 0.01418 -0.04953 -0.00048 0.32182 D43 -1.80194 -0.00835 -0.01211 -0.08712 -0.03821 -1.84015 D44 1.35539 0.00121 -0.01448 -0.00340 -0.01544 1.33995 D45 1.88437 -0.00081 -0.00412 0.05016 0.01075 1.89512 D46 0.05011 0.00183 -0.00197 0.03520 0.00845 0.05856 D47 1.02500 0.00885 -0.00611 0.11537 0.02833 1.05333 D48 -3.11902 0.01553 -0.00135 0.10030 0.02993 -3.08909 D49 2.93860 -0.01173 -0.00046 -0.13548 -0.04056 2.89804 D50 -2.36969 -0.00472 -0.00460 -0.05531 -0.02068 -2.39037 D51 -0.23052 0.00197 0.00016 -0.07038 -0.01908 -0.24961 D52 -1.66232 -0.01226 -0.00061 -0.10297 -0.03188 -1.69420 D53 -0.68743 -0.00525 -0.00476 -0.02281 -0.01200 -0.69943 D54 1.45173 0.00144 0.00001 -0.03787 -0.01040 1.44133 Item Value Threshold Converged? Maximum Force 0.038438 0.000450 NO RMS Force 0.008271 0.000300 NO Maximum Displacement 0.065583 0.001800 NO RMS Displacement 0.015365 0.001200 NO Predicted change in Energy=-1.214755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995488 -1.355526 -0.037462 2 6 0 -2.574001 -1.349733 -0.089355 3 6 0 -1.866419 -0.163985 -0.016618 4 6 0 -2.586235 1.047002 0.035894 5 6 0 -3.977993 1.047443 0.022520 6 6 0 -4.700198 -0.162153 -0.008100 7 6 0 -4.519247 -2.725228 0.071019 8 6 0 -2.021315 -2.747348 -0.261379 9 1 0 -0.777805 -0.148883 -0.028795 10 1 0 -2.037981 1.987993 0.075003 11 1 0 -4.525038 1.990287 0.051258 12 1 0 -5.788191 -0.150737 0.017226 13 1 0 -5.606300 -2.957047 -0.044436 14 16 0 -3.272352 -3.976620 -0.108886 15 1 0 -4.785009 -2.752259 1.209451 16 8 0 -4.397665 -5.020479 -0.030661 17 8 0 -2.221546 -5.051478 -0.269966 18 1 0 -0.925589 -2.785031 -0.212131 19 1 0 -1.919522 -2.683808 -1.412443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422445 0.000000 3 C 2.439905 1.382737 0.000000 4 C 2.786308 2.400036 1.409745 0.000000 5 C 2.403781 2.780317 2.434715 1.391823 0.000000 6 C 1.386223 2.436731 2.833792 2.435740 1.409128 7 C 1.470434 2.387821 3.688515 4.238807 3.811608 8 C 2.425833 1.512740 2.599551 3.847674 4.278976 9 H 3.436501 2.161488 1.088787 2.169042 3.416875 10 H 3.876029 3.384486 2.160749 1.089760 2.156626 11 H 3.388621 3.870664 3.422535 2.156149 1.090429 12 H 2.160623 3.432196 3.921941 3.418692 2.170825 13 H 2.271483 3.432246 4.667835 5.015940 4.323402 14 S 2.719956 2.718200 4.064646 5.072326 5.075077 15 H 2.031994 2.922761 4.089080 4.543812 4.061751 16 O 3.686961 4.099217 5.476582 6.332459 6.082651 17 O 4.106214 3.722870 4.906923 6.117025 6.353542 18 H 3.390910 2.189159 2.791643 4.183747 4.905109 19 H 2.822151 1.989638 2.881086 4.057231 4.496516 6 7 8 9 10 6 C 0.000000 7 C 2.570672 0.000000 8 C 3.731460 2.520048 0.000000 9 H 3.922469 4.543777 2.890058 0.000000 10 H 3.423074 5.326458 4.747303 2.482953 0.000000 11 H 2.160371 4.715560 5.367639 4.315577 2.487171 12 H 1.088348 2.870735 4.583598 5.010598 4.317590 13 H 2.938328 1.117477 3.597660 5.585731 6.099228 14 S 4.074194 1.775695 1.760527 4.569546 6.093775 15 H 2.863262 1.169354 3.130714 4.936447 5.594920 16 O 4.867789 2.300717 3.296573 6.069254 7.395807 17 O 5.487967 3.287421 2.312829 5.116443 7.050309 18 H 4.600955 3.605291 1.097479 2.646646 4.909341 19 H 4.007876 2.993484 1.157302 3.105454 4.904309 11 12 13 14 15 11 H 0.000000 12 H 2.486101 0.000000 13 H 5.065017 2.812874 0.000000 14 S 6.099085 4.580691 2.547743 0.000000 15 H 4.888838 3.032440 1.512841 2.350575 0.000000 16 O 7.012401 5.064607 2.391389 1.536910 2.613951 17 O 7.415909 6.068006 3.986736 1.511774 3.747857 18 H 5.985738 5.535071 4.686871 2.633977 4.113039 19 H 5.547818 4.840144 3.941882 2.280520 3.884589 16 17 18 19 16 O 0.000000 17 O 2.189457 0.000000 18 H 4.133457 2.611441 0.000000 19 H 3.675670 2.646192 1.561697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804320 0.709935 0.053554 2 6 0 -0.811937 -0.710522 -0.021229 3 6 0 -2.000923 -1.409078 -0.122691 4 6 0 -3.211236 -0.687720 -0.076152 5 6 0 -3.208056 0.697311 0.061143 6 6 0 -1.996400 1.414188 0.121292 7 6 0 0.562941 1.241587 -0.047052 8 6 0 0.588731 -1.276022 0.060758 9 1 0 -2.018206 -2.494450 -0.207099 10 1 0 -4.154235 -1.230521 -0.136955 11 1 0 -4.150059 1.244526 0.108277 12 1 0 -2.006002 2.500108 0.193314 13 1 0 0.800493 2.314082 0.158078 14 16 0 1.816054 -0.016095 -0.014863 15 1 0 0.558060 1.607735 -1.157592 16 8 0 2.859871 1.111949 -0.022426 17 8 0 2.892626 -1.076831 0.021109 18 1 0 0.622441 -2.362992 -0.086952 19 1 0 0.557860 -1.479986 1.199526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7638328 0.6442820 0.5263286 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 337.8982472893 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 0.000075 -0.000036 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667476440653E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0020 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 0.004477463 0.000376328 -0.012492401 2 6 -0.000597839 -0.015361310 0.014896707 3 6 0.001003763 0.003319890 -0.003074526 4 6 0.001156273 -0.000681942 -0.000786278 5 6 -0.001501668 -0.000343404 0.000666308 6 6 -0.000092025 0.002098132 0.001884868 7 6 -0.010320516 0.018373888 0.056614452 8 6 -0.008943347 0.059779104 -0.053482006 9 1 -0.000547305 -0.000396130 0.000824677 10 1 -0.000309823 -0.000110350 0.000424263 11 1 0.000351193 -0.000244737 -0.000326511 12 1 0.000471420 -0.000049749 -0.000892599 13 1 0.008645455 -0.001319136 -0.024249500 14 16 -0.011117022 -0.106637375 -0.001171500 15 1 0.001900568 -0.004835009 -0.005961444 16 8 0.011919889 0.038687337 0.003599761 17 8 -0.000405886 0.032254407 0.000238075 18 1 -0.001743284 -0.016461800 0.024436936 19 1 0.005652693 -0.008448145 -0.001149281 ------------------------------------------------------------------- Cartesian Forces: Max 0.106637375 RMS 0.021653882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034820628 RMS 0.006984951 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 11 12 DE= -1.22D-02 DEPred=-1.21D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.5227D+00 5.6729D-01 Trust test= 1.01D+00 RLast= 1.89D-01 DXMaxT set to 1.50D+00 ITU= 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.01651 0.01682 0.02085 0.02111 Eigenvalues --- 0.02130 0.02139 0.02191 0.02225 0.02241 Eigenvalues --- 0.02600 0.03837 0.04460 0.05552 0.07805 Eigenvalues --- 0.09158 0.10165 0.10832 0.13080 0.14994 Eigenvalues --- 0.15993 0.15994 0.15999 0.16010 0.18525 Eigenvalues --- 0.18795 0.21999 0.22608 0.23738 0.24573 Eigenvalues --- 0.27140 0.28645 0.32888 0.33559 0.33654 Eigenvalues --- 0.33773 0.33804 0.34187 0.34842 0.35869 Eigenvalues --- 0.41976 0.43423 0.44607 0.45653 0.47606 Eigenvalues --- 0.49608 0.58241 0.76767 1.04618 1.23696 Eigenvalues --- 1.74333 RFO step: Lambda=-8.11612749D-03 EMin= 6.63843052D-04 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.34D+00 SP=-9.65D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.35D+00 SP=-1.01D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.06D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-1.12D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-1.18D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-1.23D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-3.46D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-4.14D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-4.73D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-5.17D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00906144 RMS(Int)= 0.53142243 XScale= 0.12628520 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00181229 RMS(Int)= 0.06260820 XScale= 25.23194571 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00181222 RMS(Int)= 0.06005047 XScale= 12.60827538 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00181201 RMS(Int)= 0.53280646 XScale= 0.12607963 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00166705 RMS(Int)= 0.53283651 XScale= 0.12607802 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00033341 RMS(Int)= 0.05956705 XScale= 11.40691022 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00033340 RMS(Int)= 0.05905066 XScale= 9.31408504 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00033338 RMS(Int)= 0.51580572 XScale= 0.12624180 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00032805 RMS(Int)= 0.51571325 XScale= 0.12626477 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006561 RMS(Int)= 0.05898639 XScale= 7.80768104 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00006561 RMS(Int)= 0.06019554 XScale= 3.70600268 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00006560 RMS(Int)= 0.50765127 XScale= 0.12828653 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00006539 RMS(Int)= 0.50757701 XScale= 0.12830541 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.06337583 XScale= 2.31949488 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.10791358 XScale= 0.68940311 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.10785122 XScale= 0.68994482 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.06508208 XScale= 2.01870811 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.06785025 XScale= 1.70738476 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.07273196 XScale= 1.38535362 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.08241377 XScale= 1.05293641 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.10527329 XScale= 0.71323194 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.10526391 XScale= 0.71331997 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.08541465 XScale= 0.98618544 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.08297249 XScale= 1.03964901 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.08355020 XScale= 1.02634778 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.08414775 XScale= 1.01303302 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.08476601 XScale= 0.99970503 RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.08540593 XScale= 0.98636416 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.08540593 XScale= 0.98636430 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.08489216 XScale= 0.99703945 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.08479117 XScale= 0.99917202 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68803 -0.00053 0.00668 -0.01427 -0.00071 2.68732 R2 2.61958 0.00134 0.00597 0.00091 0.00067 2.62026 R3 2.77872 0.00445 -0.00530 0.00445 -0.00005 2.77867 R4 2.61299 0.00216 0.00823 0.00285 0.00109 2.61408 R5 2.85867 -0.01038 -0.03964 -0.01754 -0.00556 2.85311 R6 2.66403 -0.00080 -0.00396 -0.00411 -0.00079 2.66324 R7 2.05751 -0.00056 -0.00220 -0.00181 -0.00039 2.05712 R8 2.63016 0.00050 0.00791 -0.00058 0.00072 2.63088 R9 2.05935 -0.00024 -0.00140 -0.00083 -0.00022 2.05913 R10 2.66287 -0.00092 -0.00362 -0.00336 -0.00069 2.66218 R11 2.06061 -0.00040 -0.00194 -0.00133 -0.00032 2.06029 R12 2.05668 -0.00049 -0.00190 -0.00127 -0.00031 2.05637 R13 2.11172 -0.00563 -0.00907 -0.01062 -0.00179 2.10993 R14 3.35558 0.00820 0.02039 0.04513 0.00640 3.36198 R15 2.20976 -0.00612 -0.00302 -0.02683 -0.00287 2.20688 R16 3.32691 0.01305 0.03190 0.03994 0.00707 3.33398 R17 2.07393 -0.00008 0.00417 -0.00092 0.00052 2.07445 R18 2.18698 0.00118 -0.02438 0.03104 0.00070 2.18768 R19 2.90434 -0.03482 -0.05384 -0.03337 -0.00855 2.89579 R20 2.85684 -0.02324 -0.00926 -0.01862 -0.00263 2.85421 A1 2.10052 -0.00023 -0.00058 0.00060 0.00000 2.10052 A2 1.94168 0.00127 0.00267 0.00053 0.00033 1.94201 A3 2.23860 -0.00108 -0.00166 -0.00304 -0.00049 2.23812 A4 2.10942 -0.00043 0.00035 -0.00005 0.00001 2.10943 A5 1.94496 0.00138 -0.00178 -0.00591 -0.00070 1.94426 A6 2.22849 -0.00097 0.00124 0.00551 0.00062 2.22911 A7 2.06838 0.00005 -0.00341 0.00134 -0.00020 2.06819 A8 2.12111 -0.00035 0.00051 -0.00386 -0.00033 2.12077 A9 2.09326 0.00029 0.00285 0.00228 0.00050 2.09377 A10 2.10655 0.00013 0.00265 -0.00143 0.00012 2.10667 A11 2.07853 0.00015 -0.00088 0.00324 0.00023 2.07876 A12 2.09803 -0.00029 -0.00181 -0.00181 -0.00036 2.09767 A13 2.10881 0.00001 0.00196 -0.00173 0.00002 2.10883 A14 2.09633 -0.00018 -0.00123 -0.00153 -0.00027 2.09606 A15 2.07793 0.00017 -0.00072 0.00319 0.00024 2.07817 A16 2.07019 0.00032 -0.00200 0.00157 -0.00004 2.07015 A17 2.11499 -0.00021 0.00041 -0.00256 -0.00021 2.11478 A18 2.09768 -0.00013 0.00151 0.00083 0.00023 2.09791 A19 2.13189 0.00243 0.00533 -0.05024 -0.00457 2.12732 A20 1.98107 -0.00158 0.00048 0.01118 0.00102 1.98209 A21 1.74600 0.00702 0.06766 -0.11713 -0.00482 1.74119 A22 2.12518 -0.00431 -0.03197 0.01884 -0.00137 2.12381 A23 1.44517 0.00548 0.03158 0.13421 0.01627 1.46144 A24 1.81516 -0.00169 -0.01222 0.03702 0.00244 1.81760 A25 1.95587 0.00270 0.01232 0.02315 0.00331 1.95918 A26 1.97294 0.01376 0.06947 0.03404 0.00992 1.98286 A27 1.66545 0.01026 0.06372 0.03907 0.01012 1.67558 A28 2.32075 -0.01993 -0.10475 -0.07462 -0.01758 2.30317 A29 1.75889 -0.00023 0.01593 0.00608 0.00209 1.76098 A30 1.52949 0.00448 0.02293 0.02238 0.00440 1.53388 A31 1.58649 -0.00438 -0.01729 -0.03600 -0.00506 1.58142 A32 1.53013 -0.00049 -0.01134 0.01372 0.00019 1.53032 A33 3.13076 0.01974 0.08463 0.02691 0.01081 3.14158 A34 3.09571 -0.00934 -0.05377 -0.02947 -0.00811 3.08760 A35 1.56408 -0.01202 -0.05567 0.01406 -0.00390 1.56018 A36 1.60226 0.01726 0.08470 0.00869 0.00899 1.61125 D1 0.08005 0.00239 0.01909 -0.00646 0.00130 0.08135 D2 -3.03665 0.00314 0.02766 0.01167 0.00388 -3.03277 D3 -2.99330 0.00301 0.01315 0.02109 0.00345 -2.98986 D4 0.17319 0.00376 0.02172 0.03922 0.00603 0.17921 D5 -0.04309 -0.00164 -0.01589 0.00812 -0.00079 -0.04388 D6 3.12609 -0.00094 -0.01298 0.01436 0.00013 3.12622 D7 3.01748 -0.00227 -0.00862 -0.02440 -0.00330 3.01418 D8 -0.09653 -0.00157 -0.00571 -0.01816 -0.00238 -0.09891 D9 -2.96144 0.01037 0.09213 0.04925 0.01389 -2.94756 D10 -0.13297 -0.00212 -0.00928 -0.01444 -0.00237 -0.13535 D11 1.78999 -0.00090 0.01215 -0.03006 -0.00177 1.78822 D12 0.25516 0.01100 0.08552 0.07933 0.01622 0.27138 D13 3.08364 -0.00149 -0.01590 0.01564 -0.00004 3.08359 D14 -1.27659 -0.00027 0.00554 0.00002 0.00056 -1.27603 D15 -0.06027 -0.00152 -0.00930 0.00158 -0.00081 -0.06108 D16 3.11296 -0.00086 -0.00754 0.00998 0.00021 3.11317 D17 3.05204 -0.00237 -0.01942 -0.01994 -0.00387 3.04817 D18 -0.05791 -0.00171 -0.01766 -0.01154 -0.00285 -0.06076 D19 -0.14642 -0.00359 -0.02530 -0.05121 -0.00752 -0.15394 D20 -3.04917 0.01174 0.07724 0.02147 0.01014 -3.03903 D21 1.66792 0.00122 0.02176 -0.02271 -0.00003 1.66789 D22 3.02217 -0.00279 -0.01598 -0.03143 -0.00470 3.01747 D23 0.11943 0.01254 0.08656 0.04125 0.01296 0.13239 D24 -1.44666 0.00202 0.03107 -0.00292 0.00278 -1.44388 D25 0.00635 -0.00006 -0.00285 0.00111 -0.00016 0.00619 D26 -3.12228 0.00026 -0.00031 0.00154 0.00014 -3.12215 D27 3.11682 -0.00072 -0.00462 -0.00727 -0.00117 3.11565 D28 -0.01181 -0.00040 -0.00208 -0.00684 -0.00088 -0.01269 D29 0.02947 0.00080 0.00574 0.00069 0.00065 0.03012 D30 -3.12860 0.00048 0.00647 -0.00450 0.00019 -3.12840 D31 -3.12522 0.00048 0.00318 0.00030 0.00036 -3.12487 D32 -0.00011 0.00015 0.00391 -0.00489 -0.00010 -0.00021 D33 -0.01050 0.00005 0.00383 -0.00548 -0.00017 -0.01067 D34 3.10379 -0.00064 0.00094 -0.01171 -0.00109 3.10270 D35 -3.13579 0.00038 0.00311 -0.00030 0.00028 -3.13550 D36 -0.02150 -0.00032 0.00022 -0.00653 -0.00063 -0.02213 D37 0.03991 0.00016 -0.00425 -0.01303 -0.00164 0.03827 D38 -3.06318 0.00814 0.04129 0.00763 0.00487 -3.05831 D39 -2.50801 0.00602 0.09367 -0.07308 -0.38893 -2.89694 D40 2.86973 -0.01092 -0.09888 -0.09036 -0.01851 2.85122 D41 -0.23335 -0.00295 -0.05334 -0.06971 -0.01200 -0.24536 D42 0.32182 -0.00506 -0.00096 -0.15042 -0.40580 -0.08398 D43 -1.84015 -0.00645 -0.07642 0.09871 0.00223 -1.83792 D44 1.33995 0.00152 -0.03088 0.11937 0.00874 1.34869 D45 1.89512 -0.00060 0.02150 0.03866 -0.38505 1.51006 D46 0.05856 0.00184 0.01691 0.03562 0.00513 0.06369 D47 1.05333 0.00733 0.05666 -0.12619 -0.00491 1.04842 D48 -3.08909 0.01283 0.05986 0.05122 0.01119 -3.07790 D49 2.89804 -0.01017 -0.08112 -0.03122 -0.01072 2.88732 D50 -2.39037 -0.00468 -0.04136 -0.19303 -0.02077 -2.41114 D51 -0.24961 0.00082 -0.03817 -0.01563 -0.00466 -0.25427 D52 -1.69420 -0.01019 -0.06375 -0.01674 -0.00799 -1.70219 D53 -0.69943 -0.00469 -0.02400 -0.17855 -0.01803 -0.71746 D54 1.44133 0.00080 -0.02080 -0.00114 -0.00193 1.43940 Item Value Threshold Converged? Maximum Force 0.034821 0.000450 NO RMS Force 0.006985 0.000300 NO Maximum Displacement 0.019623 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-2.326805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995889 -1.355706 -0.037403 2 6 0 -2.574814 -1.349802 -0.090179 3 6 0 -1.866915 -0.163640 -0.016319 4 6 0 -2.586732 1.046814 0.037200 5 6 0 -3.978868 1.047204 0.023550 6 6 0 -4.700858 -0.162084 -0.007586 7 6 0 -4.519812 -2.725054 0.074338 8 6 0 -2.024383 -2.744443 -0.267646 9 1 0 -0.778515 -0.148849 -0.029385 10 1 0 -2.038922 1.987898 0.077049 11 1 0 -4.525620 1.990002 0.052914 12 1 0 -5.788671 -0.150987 0.018540 13 1 0 -5.605201 -2.953535 -0.053576 14 16 0 -3.272754 -3.980801 -0.107548 15 1 0 -4.780870 -2.744938 1.212445 16 8 0 -4.396538 -5.019865 -0.032321 17 8 0 -2.214060 -5.046907 -0.261966 18 1 0 -0.929288 -2.795415 -0.210848 19 1 0 -1.919184 -2.687476 -1.419119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422067 0.000000 3 C 2.440081 1.383314 0.000000 4 C 2.786286 2.400028 1.409326 0.000000 5 C 2.403744 2.780277 2.434765 1.392203 0.000000 6 C 1.386580 2.436710 2.833957 2.435768 1.408764 7 C 1.470407 2.387761 3.688757 4.238534 3.811185 8 C 2.422485 1.509799 2.597789 3.844840 4.275675 9 H 3.436286 2.161637 1.088579 2.168800 3.416959 10 H 3.875889 3.384581 2.160422 1.089644 2.156655 11 H 3.388589 3.870453 3.422233 2.156185 1.090260 12 H 2.160682 3.431888 3.921931 3.418697 2.170501 13 H 2.267864 3.428782 4.664728 5.012204 4.319354 14 S 2.723778 2.722054 4.068836 5.076267 5.079037 15 H 2.026890 2.917176 4.082168 4.535728 4.054260 16 O 3.686001 4.097730 5.475598 6.331258 6.081685 17 O 4.104912 3.718634 4.901749 6.112431 6.350926 18 H 3.392180 2.193653 2.800576 4.191822 4.911273 19 H 2.827623 1.996323 2.887963 4.063423 4.502381 6 7 8 9 10 6 C 0.000000 7 C 2.570662 0.000000 8 C 3.728234 2.518828 0.000000 9 H 3.922426 4.543665 2.888956 0.000000 10 H 3.422790 5.326044 4.744901 2.483072 0.000000 11 H 2.160056 4.715108 5.364132 4.315351 2.486816 12 H 1.088184 2.870355 4.580151 5.010386 4.317276 13 H 2.934647 1.116528 3.593299 5.582450 6.095341 14 S 4.078243 1.779083 1.764268 4.572876 6.097687 15 H 2.857624 1.167833 3.128720 4.929570 5.586336 16 O 4.867367 2.300593 3.295458 6.067693 7.394530 17 O 5.487291 3.289467 2.310270 5.109388 7.045147 18 H 4.604399 3.602519 1.097751 2.657061 4.918766 19 H 4.013445 2.999182 1.157671 3.110806 4.910395 11 12 13 14 15 11 H 0.000000 12 H 2.486024 0.000000 13 H 5.061165 2.809473 0.000000 14 S 6.102942 4.584017 2.549215 0.000000 15 H 4.881529 3.028144 1.525071 2.354602 0.000000 16 O 7.011573 5.064247 2.393958 1.532385 2.621535 17 O 7.413538 6.068489 3.990673 1.510384 3.749861 18 H 5.991944 5.537077 4.681228 2.628240 4.106457 19 H 5.553304 4.844953 3.939825 2.285839 3.888146 16 17 18 19 16 O 0.000000 17 O 2.194694 0.000000 18 H 4.123333 2.592772 0.000000 19 H 3.674307 2.644403 1.565715 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804764 0.709927 0.053919 2 6 0 -0.811467 -0.710215 -0.019722 3 6 0 -2.000390 -1.409823 -0.122523 4 6 0 -3.210709 -0.689203 -0.077438 5 6 0 -3.208461 0.696204 0.059944 6 6 0 -1.997610 1.413666 0.120804 7 6 0 0.561709 1.242960 -0.049631 8 6 0 0.586755 -1.272975 0.068431 9 1 0 -2.016564 -2.495087 -0.205868 10 1 0 -4.153430 -1.232157 -0.139100 11 1 0 -4.150827 1.242540 0.106092 12 1 0 -2.007685 2.499483 0.191829 13 1 0 0.795481 2.312882 0.167744 14 16 0 1.820091 -0.014186 -0.015074 15 1 0 0.549729 1.604207 -1.160122 16 8 0 2.858420 1.112782 -0.019554 17 8 0 2.888435 -1.081445 0.014267 18 1 0 0.634325 -2.358634 -0.086936 19 1 0 0.562298 -1.480203 1.207141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7617277 0.6443115 0.5263096 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 337.9086550480 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000021 -0.000124 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634695040819E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0019 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 0.004579281 0.000809714 -0.012501098 2 6 -0.000350811 -0.014675901 0.014203275 3 6 0.000797418 0.002975248 -0.003176184 4 6 0.000931701 -0.000582077 -0.000760049 5 6 -0.001267546 -0.000293516 0.000680856 6 6 -0.000011247 0.001882976 0.001959148 7 6 -0.010392787 0.017988021 0.055928389 8 6 -0.008024883 0.056472322 -0.053253597 9 1 -0.000470857 -0.000412050 0.000836772 10 1 -0.000286668 -0.000063347 0.000431488 11 1 0.000319987 -0.000183136 -0.000341133 12 1 0.000398530 -0.000048140 -0.000914326 13 1 0.008861105 -0.001526004 -0.023485995 14 16 -0.009867642 -0.100823105 -0.001248135 15 1 0.001551319 -0.005412826 -0.005921444 16 8 0.011664922 0.036534404 0.003075190 17 8 -0.001503251 0.030684323 0.000672362 18 1 -0.002148533 -0.015451236 0.024006094 19 1 0.005219963 -0.007875671 -0.000191613 ------------------------------------------------------------------- Cartesian Forces: Max 0.100823105 RMS 0.020763755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033176460 RMS 0.006893907 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.28D-03 DEPred=-2.33D-02 R= 1.41D-01 Trust test= 1.41D-01 RLast= 6.84D-01 DXMaxT set to 1.50D+00 ITU= 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.44905 0.00016 0.00096 0.01652 0.01688 Eigenvalues --- 0.02086 0.02126 0.02134 0.02190 0.02204 Eigenvalues --- 0.02225 0.02241 0.03546 0.04131 0.04665 Eigenvalues --- 0.06550 0.08758 0.09756 0.10451 0.12341 Eigenvalues --- 0.15011 0.15992 0.15993 0.15999 0.16004 Eigenvalues --- 0.17253 0.21999 0.22543 0.23669 0.24515 Eigenvalues --- 0.25380 0.28399 0.32725 0.33529 0.33654 Eigenvalues --- 0.33769 0.33804 0.33952 0.34738 0.35573 Eigenvalues --- 0.41636 0.41976 0.43696 0.45549 0.47378 Eigenvalues --- 0.48885 0.50020 0.70048 1.02853 1.21852 Eigenvalues --- 1.70423 RFO step: Lambda=-4.49062146D-01 EMin=-4.49053337D-01 I= 1 Eig= -4.49D-01 Dot1= 1.18D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.18D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.37D-03. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 93 Max:0.314128E-02 RMS: 402.646 Conv:0.244984E-02 New curvilinear step failed, DQL= 5.41D+00 SP=-3.80D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-6.27D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 120 Max:0.799458E-03 RMS: 100.662 Conv:0.612461E-03 New curvilinear step failed, DQL= 5.43D+00 SP=-7.72D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-8.42D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-8.75D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-8.93D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-9.02D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 133 Max:0.361822E-04 RMS: 3.14568 Conv:0.191394E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-9.12D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-9.08D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-9.10D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01615561 RMS(Int)= 0.52547151 XScale= 0.11048045 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00323112 RMS(Int)= 0.52676506 XScale= 0.11031324 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00064622 RMS(Int)= 0.52704383 XScale= 0.11027546 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00012924 RMS(Int)= 0.52710038 XScale= 0.11026773 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.52711172 XScale= 0.11026618 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.51847241 XScale= 0.11026591 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.05720702 XScale=************ RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.05720629 XScale=************ RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.05720555 XScale=************ RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.05720478 XScale=************ RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.51847241 XScale= 0.11026591 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.51847241 XScale= 0.11026591 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.05720459 XScale=************ RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.05720378 XScale=************ RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.51847085 XScale= 0.11026625 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.51847085 XScale= 0.11026625 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.51843359 XScale= 0.11027422 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.05720350 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68732 -0.00160 0.00000 -0.07508 0.00000 2.68731 R2 2.62026 0.00122 0.00000 -0.00818 0.00000 2.62026 R3 2.77867 0.00427 0.00000 -0.00338 0.00000 2.77867 R4 2.61408 0.00188 0.00000 -0.02547 0.00000 2.61408 R5 2.85311 -0.01046 0.00000 0.00375 0.00000 2.85311 R6 2.66324 -0.00065 0.00000 0.01264 0.00000 2.66324 R7 2.05712 -0.00049 0.00000 0.00764 0.00000 2.05712 R8 2.63088 0.00036 0.00000 -0.01104 0.00000 2.63088 R9 2.05913 -0.00018 0.00000 0.00538 0.00000 2.05913 R10 2.66218 -0.00079 0.00000 0.00968 0.00000 2.66218 R11 2.06029 -0.00033 0.00000 0.00695 0.00000 2.06029 R12 2.05637 -0.00042 0.00000 0.00755 0.00000 2.05637 R13 2.10993 -0.00561 0.00000 0.00830 0.00000 2.10993 R14 3.36198 0.00849 0.00000 0.01527 0.00000 3.36198 R15 2.20688 -0.00603 0.00000 0.01531 0.00000 2.20689 R16 3.33398 0.01332 0.00000 0.01932 0.00000 3.33398 R17 2.07445 -0.00018 0.00000 -0.01043 0.00000 2.07445 R18 2.18768 0.00028 0.00000 -0.13409 -0.00001 2.18767 R19 2.89579 -0.03318 0.00000 0.09064 0.00001 2.89579 R20 2.85421 -0.02278 0.00000 0.02137 0.00000 2.85421 A1 2.10052 -0.00007 0.00000 0.01644 0.00000 2.10052 A2 1.94201 0.00078 0.00000 -0.05174 0.00000 1.94201 A3 2.23812 -0.00075 0.00000 0.03557 0.00000 2.23812 A4 2.10943 -0.00021 0.00000 0.01079 0.00000 2.10943 A5 1.94426 0.00070 0.00000 -0.03498 0.00000 1.94426 A6 2.22911 -0.00052 0.00000 0.02473 0.00000 2.22911 A7 2.06819 -0.00001 0.00000 -0.00261 0.00000 2.06819 A8 2.12077 -0.00034 0.00000 -0.00099 0.00000 2.12077 A9 2.09377 0.00033 0.00000 0.00392 0.00000 2.09377 A10 2.10667 0.00003 0.00000 -0.00662 0.00000 2.10667 A11 2.07876 0.00021 0.00000 0.00393 0.00000 2.07876 A12 2.09767 -0.00024 0.00000 0.00275 0.00000 2.09767 A13 2.10883 -0.00009 0.00000 -0.00746 0.00000 2.10883 A14 2.09606 -0.00014 0.00000 0.00320 0.00000 2.09606 A15 2.07817 0.00022 0.00000 0.00430 0.00000 2.07817 A16 2.07015 0.00023 0.00000 -0.00973 0.00000 2.07015 A17 2.11478 -0.00016 0.00000 0.00473 0.00000 2.11478 A18 2.09791 -0.00008 0.00000 0.00525 0.00000 2.09791 A19 2.12732 0.00197 0.00000 -0.03787 0.00000 2.12732 A20 1.98209 -0.00008 0.00000 0.12282 0.00001 1.98210 A21 1.74119 0.00658 0.00000 0.04463 0.00000 1.74119 A22 2.12381 -0.00522 0.00000 -0.07758 0.00000 2.12381 A23 1.46144 0.00546 0.00000 -0.03985 0.00000 1.46143 A24 1.81760 -0.00232 0.00000 -0.04439 0.00000 1.81760 A25 1.95918 0.00418 0.00000 0.11140 0.00001 1.95919 A26 1.98286 0.01240 0.00000 -0.19732 -0.00001 1.98285 A27 1.67558 0.00825 0.00000 -0.09561 -0.00001 1.67557 A28 2.30317 -0.01998 0.00000 0.10466 0.00001 2.30318 A29 1.76098 0.00027 0.00000 -0.00606 0.00000 1.76098 A30 1.53388 0.00441 0.00000 0.00781 0.00000 1.53389 A31 1.58142 -0.00626 0.00000 -0.14181 -0.00001 1.58142 A32 1.53032 0.00129 0.00000 0.14693 0.00001 1.53033 A33 3.14158 0.02214 0.00000 0.29273 0.00002 3.14159 A34 3.08760 -0.00928 0.00000 0.00875 0.00000 3.08760 A35 1.56018 -0.01541 0.00000 -0.14471 -0.00001 1.56018 A36 1.61125 0.02057 0.00000 0.14200 0.00001 1.61126 D1 0.08135 0.00204 0.00000 -0.01292 0.00000 0.08134 D2 -3.03277 0.00329 0.00000 -0.03243 0.00000 -3.03277 D3 -2.98986 0.00257 0.00000 -0.01796 0.00000 -2.98986 D4 0.17921 0.00382 0.00000 -0.03747 0.00000 0.17921 D5 -0.04388 -0.00150 0.00000 0.01082 0.00000 -0.04388 D6 3.12622 -0.00089 0.00000 0.00091 0.00000 3.12622 D7 3.01418 -0.00206 0.00000 0.01277 0.00000 3.01418 D8 -0.09891 -0.00145 0.00000 0.00285 0.00000 -0.09891 D9 -2.94756 0.01003 0.00000 -0.02748 0.00000 -2.94756 D10 -0.13535 -0.00163 0.00000 -0.01680 0.00000 -0.13535 D11 1.78822 -0.00083 0.00000 -0.00176 0.00000 1.78822 D12 0.27138 0.01057 0.00000 -0.03159 0.00000 0.27138 D13 3.08359 -0.00109 0.00000 -0.02091 0.00000 3.08359 D14 -1.27603 -0.00029 0.00000 -0.00587 0.00000 -1.27603 D15 -0.06108 -0.00117 0.00000 0.00712 0.00000 -0.06108 D16 3.11317 -0.00061 0.00000 -0.00408 0.00000 3.11317 D17 3.04817 -0.00263 0.00000 0.02903 0.00000 3.04817 D18 -0.06076 -0.00206 0.00000 0.01783 0.00000 -0.06076 D19 -0.15394 -0.00451 0.00000 0.05120 0.00000 -0.15394 D20 -3.03903 0.01016 0.00000 -0.02916 0.00000 -3.03903 D21 1.66789 0.00038 0.00000 0.02534 0.00000 1.66790 D22 3.01747 -0.00317 0.00000 0.03040 0.00000 3.01747 D23 0.13239 0.01151 0.00000 -0.04996 0.00000 0.13238 D24 -1.44388 0.00173 0.00000 0.00454 0.00000 -1.44388 D25 0.00619 -0.00021 0.00000 0.00091 0.00000 0.00619 D26 -3.12215 0.00015 0.00000 -0.00392 0.00000 -3.12215 D27 3.11565 -0.00078 0.00000 0.01183 0.00000 3.11565 D28 -0.01269 -0.00042 0.00000 0.00701 0.00000 -0.01269 D29 0.03012 0.00072 0.00000 -0.00400 0.00000 0.03012 D30 -3.12840 0.00051 0.00000 -0.00084 0.00000 -3.12840 D31 -3.12487 0.00036 0.00000 0.00089 0.00000 -3.12487 D32 -0.00021 0.00015 0.00000 0.00404 0.00000 -0.00021 D33 -0.01067 0.00012 0.00000 -0.00279 0.00000 -0.01067 D34 3.10270 -0.00048 0.00000 0.00702 0.00000 3.10270 D35 -3.13550 0.00034 0.00000 -0.00590 0.00000 -3.13550 D36 -0.02213 -0.00027 0.00000 0.00391 0.00000 -0.02213 D37 0.03827 -0.00068 0.00000 0.04143 0.00000 0.03827 D38 -3.05831 0.00716 0.00000 0.03416 0.00000 -3.05831 D39 -2.89694 0.00549 0.00000 -0.00170 -0.00010 -2.89704 D40 2.85122 -0.01079 0.00000 0.06039 0.00000 2.85123 D41 -0.24536 -0.00295 0.00000 0.05312 0.00000 -0.24535 D42 -0.08398 -0.00462 0.00000 0.01726 -0.00010 -0.08408 D43 -1.83792 -0.00705 0.00000 -0.03596 0.00000 -1.83792 D44 1.34869 0.00079 0.00000 -0.04323 0.00000 1.34869 D45 1.51006 -0.00088 0.00000 -0.07909 -0.00011 1.50996 D46 0.06369 0.00285 0.00000 -0.05131 0.00000 0.06369 D47 1.04842 0.00639 0.00000 -0.04154 0.00000 1.04841 D48 -3.07790 0.00738 0.00000 0.00868 0.00000 -3.07790 D49 2.88732 -0.00788 0.00000 -0.00983 0.00000 2.88732 D50 -2.41114 -0.00433 0.00000 -0.00006 0.00000 -2.41114 D51 -0.25427 -0.00334 0.00000 0.05016 0.00000 -0.25427 D52 -1.70219 -0.00764 0.00000 0.02722 0.00000 -1.70218 D53 -0.71746 -0.00409 0.00000 0.03700 0.00000 -0.71746 D54 1.43940 -0.00310 0.00000 0.08722 0.00000 1.43941 Item Value Threshold Converged? Maximum Force 0.033176 0.000450 NO RMS Force 0.006894 0.000300 NO Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-6.708488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995888 -1.355705 -0.037403 2 6 0 -2.574816 -1.349802 -0.090179 3 6 0 -1.866915 -0.163641 -0.016320 4 6 0 -2.586731 1.046814 0.037199 5 6 0 -3.978867 1.047205 0.023550 6 6 0 -4.700857 -0.162083 -0.007586 7 6 0 -4.519809 -2.725054 0.074337 8 6 0 -2.024389 -2.744445 -0.267644 9 1 0 -0.778515 -0.148852 -0.029386 10 1 0 -2.038919 1.987898 0.077047 11 1 0 -4.525617 1.990004 0.052913 12 1 0 -5.788671 -0.150985 0.018541 13 1 0 -5.605198 -2.953534 -0.053575 14 16 0 -3.272757 -3.980807 -0.107549 15 1 0 -4.780867 -2.744942 1.212445 16 8 0 -4.396540 -5.019876 -0.032325 17 8 0 -2.214050 -5.046901 -0.261965 18 1 0 -0.929294 -2.795408 -0.210845 19 1 0 -1.919191 -2.687474 -1.419113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422064 0.000000 3 C 2.440079 1.383313 0.000000 4 C 2.786285 2.400028 1.409326 0.000000 5 C 2.403743 2.780276 2.434765 1.392203 0.000000 6 C 1.386580 2.436709 2.833956 2.435768 1.408764 7 C 1.470407 2.387757 3.688753 4.238532 3.811186 8 C 2.422482 1.509799 2.597789 3.844841 4.275674 9 H 3.436284 2.161636 1.088579 2.168801 3.416959 10 H 3.875888 3.384581 2.160422 1.089645 2.156655 11 H 3.388589 3.870452 3.422233 2.156185 1.090260 12 H 2.160682 3.431887 3.921931 3.418697 2.170501 13 H 2.267862 3.428778 4.664724 5.012202 4.319354 14 S 2.723784 2.722060 4.068841 5.076273 5.079044 15 H 2.026892 2.917174 4.082167 4.535730 4.054264 16 O 3.686015 4.097740 5.475607 6.331269 6.081698 17 O 4.104913 3.718630 4.901742 6.112426 6.350924 18 H 3.392172 2.193645 2.800566 4.191812 4.911264 19 H 2.827614 1.996315 2.887956 4.063417 4.502374 6 7 8 9 10 6 C 0.000000 7 C 2.570663 0.000000 8 C 3.728231 2.518819 0.000000 9 H 3.922425 4.543661 2.888957 0.000000 10 H 3.422790 5.326043 4.744902 2.483073 0.000000 11 H 2.160057 4.715110 5.364131 4.315351 2.486816 12 H 1.088184 2.870357 4.580148 5.010385 4.317277 13 H 2.934647 1.116528 3.593291 5.582445 6.095339 14 S 4.078249 1.779083 1.764268 4.572880 6.097694 15 H 2.857628 1.167833 3.128711 4.929568 5.586338 16 O 4.867379 2.300605 3.295461 6.067700 7.394541 17 O 5.487292 3.289468 2.310261 5.109377 7.045140 18 H 4.604390 3.602510 1.097751 2.657050 4.918757 19 H 4.013437 2.999170 1.157667 3.110801 4.910390 11 12 13 14 15 11 H 0.000000 12 H 2.486025 0.000000 13 H 5.061166 2.809474 0.000000 14 S 6.102949 4.584022 2.549212 0.000000 15 H 4.881534 3.028149 1.525070 2.354600 0.000000 16 O 7.011587 5.064259 2.393967 1.532388 2.621543 17 O 7.413536 6.068492 3.990677 1.510385 3.749861 18 H 5.991934 5.537069 4.681220 2.628243 4.106449 19 H 5.553298 4.844946 3.939814 2.285837 3.888134 16 17 18 19 16 O 0.000000 17 O 2.194704 0.000000 18 H 4.123339 2.592766 0.000000 19 H 3.674308 2.644396 1.565713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804767 0.709927 0.053918 2 6 0 -0.811469 -0.710213 -0.019722 3 6 0 -2.000390 -1.409822 -0.122522 4 6 0 -3.210710 -0.689203 -0.077436 5 6 0 -3.208463 0.696203 0.059944 6 6 0 -1.997613 1.413667 0.120802 7 6 0 0.561708 1.242957 -0.049632 8 6 0 0.586755 -1.272969 0.068430 9 1 0 -2.016563 -2.495086 -0.205866 10 1 0 -4.153431 -1.232159 -0.139098 11 1 0 -4.150830 1.242539 0.106091 12 1 0 -2.007687 2.499483 0.191826 13 1 0 0.795479 2.312880 0.167741 14 16 0 1.820096 -0.014183 -0.015073 15 1 0 0.549731 1.604203 -1.160124 16 8 0 2.858430 1.112783 -0.019552 17 8 0 2.888427 -1.081456 0.014265 18 1 0 0.634315 -2.358628 -0.086936 19 1 0 0.562294 -1.480195 1.207136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7617286 0.6443104 0.5263089 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 337.9086066222 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-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) = 0.634694375034E-01 A.U. after 6 cycles NFock= 5 Conv=0.91D-08 -V/T= 1.0019 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 0.004577816 0.000809061 -0.012500926 2 6 -0.000350189 -0.014676222 0.014203695 3 6 0.000798012 0.002976209 -0.003176094 4 6 0.000932160 -0.000582214 -0.000760063 5 6 -0.001267989 -0.000293609 0.000680848 6 6 -0.000011621 0.001883303 0.001959117 7 6 -0.010394721 0.017985248 0.055928566 8 6 -0.008024071 0.056473592 -0.053252597 9 1 -0.000470960 -0.000411967 0.000836768 10 1 -0.000286687 -0.000063452 0.000431476 11 1 0.000320022 -0.000183266 -0.000341127 12 1 0.000398674 -0.000048105 -0.000914311 13 1 0.008860953 -0.001525825 -0.023486006 14 16 -0.009866340 -0.100821984 -0.001247738 15 1 0.001551529 -0.005412450 -0.005921583 16 8 0.011668048 0.036536710 0.003074789 17 8 -0.001506930 0.030683160 0.000672635 18 1 -0.002148026 -0.015452109 0.024006193 19 1 0.005220321 -0.007876081 -0.000193642 ------------------------------------------------------------------- Cartesian Forces: Max 0.100821984 RMS 0.020763738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033180403 RMS 0.006895806 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 ITU= 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.44937 0.00016 0.00096 0.01652 0.01688 Eigenvalues --- 0.02086 0.02126 0.02134 0.02190 0.02204 Eigenvalues --- 0.02225 0.02241 0.03545 0.04131 0.04665 Eigenvalues --- 0.06550 0.08758 0.09756 0.10451 0.12341 Eigenvalues --- 0.15011 0.15992 0.15993 0.15999 0.16004 Eigenvalues --- 0.17253 0.21999 0.22543 0.23669 0.24515 Eigenvalues --- 0.25381 0.28399 0.32725 0.33529 0.33654 Eigenvalues --- 0.33769 0.33804 0.33952 0.34738 0.35573 Eigenvalues --- 0.41636 0.41976 0.43696 0.45549 0.47378 Eigenvalues --- 0.48885 0.50020 0.70049 1.02853 1.21856 Eigenvalues --- 1.70426 RFO step: Lambda=-4.49376639D-01 EMin=-4.49367515D-01 I= 1 Eig= -4.49D-01 Dot1= 1.20D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.20D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.37D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00386138 RMS(Int)= 0.05526840 SLEqS3 Cycle: 60 Max:0.311510 RMS: 17020.5 Conv:0.103713 Iteration 2 RMS(Cart)= 0.04945085 RMS(Int)= 0.04415410 SLEqS3 Cycle: 133 Max:0.132517E-01 RMS: 638.359 Conv:0.388607E-02 New curvilinear step failed, DQL= 5.45D+00 SP=-1.07D-03. ITry= 1 IFail=1 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00193070 RMS(Int)= 0.02763063 SLEqS3 Cycle: 60 Max:0.177480 RMS: 6040.38 Conv:0.367849E-01 Iteration 2 RMS(Cart)= 0.02499512 RMS(Int)= 0.02201780 SLEqS3 Cycle: 131 Max:0.595090E-01 RMS: 750.393 Conv:0.456728E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-9.12D-03. ITry= 2 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00096535 RMS(Int)= 0.01381464 SLEqS3 Cycle: 77 Max:0.817019E-01 RMS:0.168277E-01 Conv:0.107570E-01 New curvilinear step failed, DQL= 5.43D+00 SP=-1.32D-01. ITry= 3 IFail=1 DXMaxC= 6.88D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00048267 RMS(Int)= 0.00690721 SLEqS3 Cycle: 77 Max:0.433453E-01 RMS:0.843454E-02 Conv:0.283590E-02 Iteration 2 RMS(Cart)= 0.00038896 RMS(Int)= 0.00709233 SLEqS3 Cycle: 571 Max:0.434087E-01 RMS:0.134595E-01 Conv:0.190155E-05 SLEqS3 Cycle: 571 Max:0.442460E-01 RMS:0.152273E-01 Conv:0.190155E-05 Iteration 3 RMS(Cart)= 0.00181405 RMS(Int)= 0.00790386 SLEqS3 Cycle: 207 Max:0.422480E-01 RMS:0.849076E-02 Conv:0.901673E-04 Iteration 4 RMS(Cart)= 0.00385237 RMS(Int)= 0.00634195 SLEqS3 Cycle: 28 Max:0.405906E-01 RMS:0.117838E-01 Conv:0.452520E-03 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00634195 ITry= 4 IFail=0 DXMaxC= 1.27D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68731 -0.00161 0.00000 -0.07514 -0.00040 2.68691 R2 2.62026 0.00122 0.00000 -0.00817 -0.00065 2.61960 R3 2.77867 0.00427 0.00000 -0.00340 0.00122 2.77989 R4 2.61408 0.00188 0.00000 -0.02547 -0.00149 2.61259 R5 2.85311 -0.01046 0.00000 0.00369 -0.00020 2.85290 R6 2.66324 -0.00065 0.00000 0.01263 0.00004 2.66328 R7 2.05712 -0.00049 0.00000 0.00764 0.00044 2.05755 R8 2.63088 0.00036 0.00000 -0.01104 -0.00038 2.63050 R9 2.05913 -0.00018 0.00000 0.00538 0.00020 2.05933 R10 2.66218 -0.00079 0.00000 0.00968 0.00063 2.66280 R11 2.06029 -0.00033 0.00000 0.00695 0.00017 2.06046 R12 2.05637 -0.00042 0.00000 0.00755 0.00021 2.05658 R13 2.10993 -0.00561 0.00000 0.00829 0.00029 2.11022 R14 3.36198 0.00849 0.00000 0.01531 0.00000 3.36198 R15 2.20689 -0.00603 0.00000 0.01534 0.00061 2.20750 R16 3.33398 0.01332 0.00000 0.01939 -0.00147 3.33252 R17 2.07445 -0.00018 0.00000 -0.01042 -0.00021 2.07424 R18 2.18767 0.00028 0.00000 -0.13408 -0.00530 2.18238 R19 2.89579 -0.03318 0.00000 0.09061 0.00347 2.89927 R20 2.85421 -0.02278 0.00000 0.02136 0.00000 2.85421 A1 2.10052 -0.00007 0.00000 0.01644 -0.00026 2.10026 A2 1.94201 0.00078 0.00000 -0.05176 -0.00087 1.94114 A3 2.23812 -0.00075 0.00000 0.03559 0.00115 2.23926 A4 2.10943 -0.00021 0.00000 0.01080 0.00079 2.11022 A5 1.94426 0.00070 0.00000 -0.03501 -0.00046 1.94380 A6 2.22911 -0.00052 0.00000 0.02475 -0.00032 2.22879 A7 2.06819 -0.00001 0.00000 -0.00262 -0.00014 2.06805 A8 2.12077 -0.00034 0.00000 -0.00099 -0.00010 2.12068 A9 2.09377 0.00033 0.00000 0.00392 0.00024 2.09401 A10 2.10667 0.00003 0.00000 -0.00663 -0.00025 2.10643 A11 2.07876 0.00021 0.00000 0.00394 0.00000 2.07876 A12 2.09767 -0.00024 0.00000 0.00275 0.00025 2.09792 A13 2.10883 -0.00009 0.00000 -0.00746 0.00013 2.10896 A14 2.09606 -0.00014 0.00000 0.00320 -0.00012 2.09594 A15 2.07817 0.00022 0.00000 0.00431 -0.00001 2.07816 A16 2.07015 0.00023 0.00000 -0.00974 -0.00025 2.06989 A17 2.11478 -0.00016 0.00000 0.00473 0.00004 2.11482 A18 2.09791 -0.00008 0.00000 0.00525 0.00022 2.09813 A19 2.12732 0.00196 0.00000 -0.03793 0.00054 2.12786 A20 1.98210 -0.00007 0.00000 0.12291 0.00095 1.98305 A21 1.74119 0.00657 0.00000 0.04460 0.00258 1.74376 A22 2.12381 -0.00522 0.00000 -0.07762 -0.00120 2.12261 A23 1.46143 0.00546 0.00000 -0.03981 -0.00192 1.45951 A24 1.81760 -0.00232 0.00000 -0.04439 -0.00156 1.81604 A25 1.95919 0.00419 0.00000 0.11149 0.00178 1.96096 A26 1.98285 0.01239 0.00000 -0.19733 -0.00628 1.97656 A27 1.67557 0.00825 0.00000 -0.09559 -0.00375 1.67183 A28 2.30318 -0.01998 0.00000 0.10458 0.00524 2.30842 A29 1.76098 0.00026 0.00000 -0.00607 0.00017 1.76116 A30 1.53389 0.00441 0.00000 0.00781 0.00006 1.53394 A31 1.58142 -0.00627 0.00000 -0.14194 -0.00118 1.58023 A32 1.53033 0.00130 0.00000 0.14708 0.00105 1.53138 A33 3.14159 0.02213 0.00000 0.29228 0.00000 3.14159 A34 3.08760 -0.00928 0.00000 0.00877 -0.00021 3.08738 A35 1.56018 -0.01545 0.00000 -0.14498 0.00118 1.56136 A36 1.61126 0.02060 0.00000 0.14225 -0.00105 1.61021 D1 0.08134 0.00204 0.00000 -0.01292 -0.00044 0.08091 D2 -3.03277 0.00329 0.00000 -0.03243 -0.00096 -3.03373 D3 -2.98986 0.00257 0.00000 -0.01795 -0.00074 -2.99060 D4 0.17921 0.00382 0.00000 -0.03747 -0.00126 0.17795 D5 -0.04388 -0.00150 0.00000 0.01082 0.00034 -0.04353 D6 3.12622 -0.00089 0.00000 0.00091 -0.00003 3.12619 D7 3.01418 -0.00206 0.00000 0.01276 0.00059 3.01477 D8 -0.09891 -0.00145 0.00000 0.00285 0.00023 -0.09868 D9 -2.94756 0.01003 0.00000 -0.02748 -0.00074 -2.94830 D10 -0.13535 -0.00163 0.00000 -0.01681 -0.00004 -0.13539 D11 1.78822 -0.00083 0.00000 -0.00176 -0.00013 1.78809 D12 0.27138 0.01057 0.00000 -0.03158 -0.00099 0.27039 D13 3.08359 -0.00109 0.00000 -0.02092 -0.00029 3.08330 D14 -1.27603 -0.00029 0.00000 -0.00587 -0.00039 -1.27641 D15 -0.06108 -0.00117 0.00000 0.00711 0.00027 -0.06081 D16 3.11317 -0.00061 0.00000 -0.00408 -0.00009 3.11308 D17 3.04817 -0.00262 0.00000 0.02902 0.00089 3.04906 D18 -0.06076 -0.00206 0.00000 0.01783 0.00053 -0.06024 D19 -0.15394 -0.00451 0.00000 0.05119 0.00173 -0.15221 D20 -3.03903 0.01016 0.00000 -0.02914 -0.00162 -3.04064 D21 1.66790 0.00038 0.00000 0.02535 0.00061 1.66850 D22 3.01747 -0.00317 0.00000 0.03039 0.00114 3.01861 D23 0.13238 0.01151 0.00000 -0.04994 -0.00220 0.13018 D24 -1.44388 0.00173 0.00000 0.00455 0.00002 -1.44386 D25 0.00619 -0.00021 0.00000 0.00091 0.00000 0.00619 D26 -3.12215 0.00015 0.00000 -0.00392 -0.00012 -3.12227 D27 3.11565 -0.00078 0.00000 0.01183 0.00034 3.11600 D28 -0.01269 -0.00042 0.00000 0.00701 0.00022 -0.01247 D29 0.03012 0.00072 0.00000 -0.00400 -0.00014 0.02998 D30 -3.12840 0.00051 0.00000 -0.00085 0.00003 -3.12837 D31 -3.12487 0.00036 0.00000 0.00089 -0.00002 -3.12488 D32 -0.00021 0.00015 0.00000 0.00404 0.00015 -0.00006 D33 -0.01067 0.00012 0.00000 -0.00279 -0.00003 -0.01070 D34 3.10270 -0.00048 0.00000 0.00702 0.00033 3.10304 D35 -3.13550 0.00034 0.00000 -0.00590 -0.00019 -3.13569 D36 -0.02213 -0.00027 0.00000 0.00391 0.00017 -0.02196 D37 0.03827 -0.00068 0.00000 0.04144 0.00095 0.03922 D38 -3.05831 0.00716 0.00000 0.03416 0.00112 -3.05719 D39 -2.89704 0.00549 0.00000 -0.00170 -0.00215 -2.89919 D40 2.85123 -0.01079 0.00000 0.06037 0.00201 2.85324 D41 -0.24535 -0.00295 0.00000 0.05308 0.00218 -0.24317 D42 -0.08408 -0.00462 0.00000 0.01723 -0.00109 -0.08517 D43 -1.83792 -0.00705 0.00000 -0.03595 -0.00159 -1.83951 D44 1.34869 0.00079 0.00000 -0.04323 -0.00142 1.34727 D45 1.50996 -0.00088 0.00000 -0.07909 -0.00469 1.50527 D46 0.06369 0.00284 0.00000 -0.05131 -0.00149 0.06220 D47 1.04841 0.00639 0.00000 -0.04152 -0.00182 1.04660 D48 -3.07790 0.00739 0.00000 0.00873 -0.00149 -3.07939 D49 2.88732 -0.00788 0.00000 -0.00985 0.00027 2.88760 D50 -2.41114 -0.00433 0.00000 -0.00005 -0.00005 -2.41119 D51 -0.25427 -0.00333 0.00000 0.05020 0.00027 -0.25400 D52 -1.70218 -0.00764 0.00000 0.02718 0.00212 -1.70007 D53 -0.71746 -0.00409 0.00000 0.03698 0.00179 -0.71567 D54 1.43941 -0.00310 0.00000 0.08723 0.00212 1.44153 Item Value Threshold Converged? Maximum Force 0.033180 0.000450 NO RMS Force 0.006896 0.000300 NO Maximum Displacement 0.012671 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-5.200821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.996283 -1.355116 -0.037211 2 6 0 -2.575427 -1.349321 -0.090094 3 6 0 -1.866916 -0.164398 -0.017016 4 6 0 -2.585879 1.046595 0.036283 5 6 0 -3.977817 1.047607 0.023130 6 6 0 -4.700683 -0.161558 -0.007435 7 6 0 -4.519343 -2.725508 0.074289 8 6 0 -2.025749 -2.744321 -0.266158 9 1 0 -0.778272 -0.150646 -0.030176 10 1 0 -2.037346 1.987399 0.075674 11 1 0 -4.524066 1.990805 0.052286 12 1 0 -5.788602 -0.150054 0.018756 13 1 0 -5.604708 -2.955323 -0.052763 14 16 0 -3.272518 -3.981434 -0.107963 15 1 0 -4.781123 -2.748796 1.212499 16 8 0 -4.396897 -5.022690 -0.034464 17 8 0 -2.214003 -5.047674 -0.262689 18 1 0 -0.930443 -2.788702 -0.210029 19 1 0 -1.921819 -2.684453 -1.414778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421852 0.000000 3 C 2.439759 1.382523 0.000000 4 C 2.786191 2.399270 1.409345 0.000000 5 C 2.403552 2.779349 2.434434 1.392000 0.000000 6 C 1.386235 2.436048 2.833785 2.435968 1.409095 7 C 1.471053 2.387409 3.688223 4.238925 3.812121 8 C 2.421840 1.509691 2.596786 3.843990 4.274689 9 H 3.436043 2.161060 1.088810 2.169157 3.416977 10 H 3.875899 3.383891 2.160526 1.089749 2.156710 11 H 3.388474 3.869614 3.422010 2.156006 1.090350 12 H 2.160489 3.431411 3.921875 3.419022 2.171026 13 H 2.268906 3.428874 4.664936 5.013642 4.321572 14 S 2.725139 2.722916 4.068629 5.076746 5.079949 15 H 2.029800 2.918968 4.084534 4.539556 4.058641 16 O 3.689390 4.100547 5.477601 6.334115 6.085019 17 O 4.106379 3.719977 4.901756 6.112920 6.351786 18 H 3.388866 2.189104 2.793064 4.184572 4.904907 19 H 2.822806 1.991122 2.882261 4.057989 4.496997 6 7 8 9 10 6 C 0.000000 7 C 2.571654 0.000000 8 C 3.727315 2.516797 0.000000 9 H 3.922492 4.542735 2.887739 0.000000 10 H 3.423199 5.326520 4.744066 2.483487 0.000000 11 H 2.160423 4.716367 5.363247 4.315505 2.486833 12 H 1.088294 2.871771 4.579351 5.010568 4.317855 13 H 2.936740 1.116680 3.591519 5.582223 6.096973 14 S 4.079364 1.779084 1.763492 4.571897 6.098060 15 H 2.861557 1.168158 3.127065 4.931271 5.590369 16 O 4.870691 2.303013 3.296512 6.068878 7.397363 17 O 5.488431 3.289469 2.311037 5.108451 7.045421 18 H 4.599744 3.600699 1.097641 2.648555 4.911009 19 H 4.008454 2.994351 1.154865 3.105640 4.905201 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 5.063893 2.812200 0.000000 14 S 6.104072 4.585434 2.548542 0.000000 15 H 4.886306 3.032078 1.523756 2.353488 0.000000 16 O 7.015185 5.067767 2.394400 1.534225 2.621668 17 O 7.414567 6.069898 3.989848 1.510385 3.748484 18 H 5.985535 5.533219 4.679877 2.630273 4.105230 19 H 5.548154 4.840476 3.936005 2.283487 3.883600 16 17 18 19 16 O 0.000000 17 O 2.194935 0.000000 18 H 4.127690 2.598702 0.000000 19 H 3.674049 2.645278 1.563686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805531 0.710613 0.053392 2 6 0 -0.812500 -0.709333 -0.019860 3 6 0 -2.000354 -1.409324 -0.121784 4 6 0 -3.211015 -0.689246 -0.076615 5 6 0 -3.209029 0.696032 0.060014 6 6 0 -1.998124 1.414110 0.120193 7 6 0 0.562127 1.242384 -0.050190 8 6 0 0.585896 -1.271572 0.066989 9 1 0 -2.015779 -2.494849 -0.204882 10 1 0 -4.153591 -1.232723 -0.137746 11 1 0 -4.151644 1.242108 0.106279 12 1 0 -2.008316 2.500052 0.190972 13 1 0 0.797501 2.312339 0.166075 14 16 0 1.820367 -0.014889 -0.015081 15 1 0 0.553588 1.604158 -1.160884 16 8 0 2.861236 1.112245 -0.018112 17 8 0 2.888574 -1.082274 0.014725 18 1 0 0.626602 -2.357546 -0.087343 19 1 0 0.558463 -1.477066 1.203093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7630913 0.6439801 0.5261182 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 337.8990151198 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000024 0.000114 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.640030078598E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0019 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 0.004161740 0.000099282 -0.012302787 2 6 -0.000864209 -0.014945355 0.014558406 3 6 0.001309216 0.003483000 -0.003109763 4 6 0.000964101 -0.000425074 -0.000756477 5 6 -0.001465534 -0.000319371 0.000670903 6 6 -0.000145364 0.002086513 0.001937588 7 6 -0.010524239 0.017776573 0.056041074 8 6 -0.007746845 0.056800351 -0.052432235 9 1 -0.000553620 -0.000346799 0.000836330 10 1 -0.000318031 -0.000103350 0.000426239 11 1 0.000315512 -0.000238859 -0.000334605 12 1 0.000458987 -0.000009764 -0.000900201 13 1 0.008844203 -0.001394594 -0.023552986 14 16 -0.010575955 -0.101711824 -0.001201651 15 1 0.001668384 -0.005103950 -0.006083871 16 8 0.012350153 0.037592723 0.003100940 17 8 -0.001548583 0.030922449 0.000710752 18 1 -0.001833224 -0.015989241 0.024093616 19 1 0.005503308 -0.008172712 -0.001701271 ------------------------------------------------------------------- Cartesian Forces: Max 0.101711824 RMS 0.020892195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034416085 RMS 0.006992619 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 ITU= 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS3 Cycle: 571 Max:0.632988E-01 RMS:0.105725E-01 Conv:0.147767E-06 SLEqS3 Cycle: 571 Max:0.632988E-01 RMS:0.105725E-01 Conv:0.147767E-06 Iteration 1 RMS(Cart)= 0.00733715 RMS(Int)= 0.00583975 Iteration 2 RMS(Cart)= 0.00017287 RMS(Int)= 0.00582450 SLEqS3 Cycle: 15 Max:0.504354E-01 RMS: 1313.00 Conv:0.798590E-02 Iteration 3 RMS(Cart)= 0.00045068 RMS(Int)= 0.00580328 SLEqS3 Cycle: 29 Max:0.572005E-01 RMS:0.104301E-01 Conv:0.119478E-03 Iteration 4 RMS(Cart)= 0.00024922 RMS(Int)= 0.00579390 SLEqS3 Cycle: 29 Max:0.610625E-01 RMS:0.106350E-01 Conv:0.631670E-04 Iteration 5 RMS(Cart)= 0.00019492 RMS(Int)= 0.00578868 SLEqS3 Cycle: 571 Max:0.630894E-01 RMS:0.106140E-01 Conv:0.347299E-05 SLEqS3 Cycle: 571 Max:0.612851E-01 RMS:0.102138E-01 Conv:0.347299E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-5.19D-03. ITry= 1 IFail=1 DXMaxC= 5.12D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.569689E-01 RMS:0.951521E-02 Conv:0.132990E-06 SLEqS3 Cycle: 571 Max:0.569689E-01 RMS:0.951521E-02 Conv:0.132990E-06 Iteration 1 RMS(Cart)= 0.00660521 RMS(Int)= 0.00525437 New curvilinear step failed, DQL= 5.44D+00 SP=-2.61D-02. ITry= 2 IFail=1 DXMaxC= 4.60D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.506391E-01 RMS:0.845797E-02 Conv:0.118213E-06 SLEqS3 Cycle: 571 Max:0.506391E-01 RMS:0.845797E-02 Conv:0.118213E-06 Iteration 1 RMS(Cart)= 0.00587271 RMS(Int)= 0.00466944 New curvilinear step failed, DQL= 5.44D+00 SP=-2.35D-02. ITry= 3 IFail=1 DXMaxC= 4.09D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.443092E-01 RMS:0.740072E-02 Conv:0.103437E-06 SLEqS3 Cycle: 571 Max:0.443092E-01 RMS:0.740072E-02 Conv:0.103437E-06 Iteration 1 RMS(Cart)= 0.00513971 RMS(Int)= 0.00408492 New curvilinear step failed, DQL= 5.44D+00 SP=-2.29D-02. ITry= 4 IFail=1 DXMaxC= 3.58D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.379811E-01 RMS:0.634370E-02 Conv:0.886599E-07 SLEqS3 Cycle: 571 Max:0.379811E-01 RMS:0.634370E-02 Conv:0.886599E-07 Iteration 1 RMS(Cart)= 0.00440614 RMS(Int)= 0.00350074 New curvilinear step failed, DQL= 5.44D+00 SP=-2.37D-02. ITry= 5 IFail=1 DXMaxC= 3.07D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.316494E-01 RMS:0.528623E-02 Conv:0.738833E-07 SLEqS3 Cycle: 571 Max:0.316494E-01 RMS:0.528623E-02 Conv:0.738833E-07 Iteration 1 RMS(Cart)= 0.00367252 RMS(Int)= 0.00291683 SLEqS3 Cycle: 15 Max:0.266056E-01 RMS: 2138.07 Conv:0.130073E-01 Iteration 2 RMS(Cart)= 0.00017703 RMS(Int)= 0.00290643 SLEqS3 Cycle: 15 Max:0.315566E-01 RMS: 96.0976 Conv:0.584648E-03 Iteration 3 RMS(Cart)= 0.00024930 RMS(Int)= 0.00289730 SLEqS3 Cycle: 15 Max:0.316369E-01 RMS: 13.8270 Conv:0.841158E-04 Iteration 4 RMS(Cart)= 0.00020577 RMS(Int)= 0.00289273 SLEqS3 Cycle: 93 Max:0.294497E-01 RMS:0.494513E-02 Conv:0.253245E-04 Iteration 5 RMS(Cart)= 0.00095120 RMS(Int)= 0.00281818 SLEqS3 Cycle: 571 Max:0.130599E-02 RMS:0.272372E-03 Conv:0.526252E-06 SLEqS3 Cycle: 571 Max:0.144327E-04 RMS:0.256886E-05 Conv:0.526252E-06 New curvilinear step failed, DQL= 5.44D+00 SP=-1.58D-03. ITry= 6 IFail=1 DXMaxC= 2.74D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.253207E-01 RMS:0.422913E-02 Conv:0.591066E-07 SLEqS3 Cycle: 571 Max:0.253207E-01 RMS:0.422913E-02 Conv:0.591066E-07 Iteration 1 RMS(Cart)= 0.00293832 RMS(Int)= 0.00233318 SLEqS3 Cycle: 15 Max:0.223146E-01 RMS: 1319.04 Conv:0.802516E-02 Iteration 2 RMS(Cart)= 0.00018319 RMS(Int)= 0.00232330 SLEqS3 Cycle: 100 Max:0.232484E-01 RMS:0.392596E-02 Conv:0.174476E-03 Iteration 3 RMS(Cart)= 0.00064455 RMS(Int)= 0.00226054 SLEqS3 Cycle: 571 Max:0.216071E-03 RMS:0.410112E-04 Conv:0.183630E-06 SLEqS3 Cycle: 571 Max:0.120528E-04 RMS:0.219855E-05 Conv:0.183630E-06 New curvilinear step failed, DQL= 5.44D+00 SP=-4.10D-03. ITry= 7 IFail=1 DXMaxC= 2.18D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.189906E-01 RMS:0.317185E-02 Conv:0.443300E-07 SLEqS3 Cycle: 571 Max:0.189906E-01 RMS:0.317185E-02 Conv:0.443300E-07 Iteration 1 RMS(Cart)= 0.00220399 RMS(Int)= 0.00174972 SLEqS3 Cycle: 15 Max:0.173720E-01 RMS: 799.625 Conv:0.486528E-02 Iteration 2 RMS(Cart)= 0.00015363 RMS(Int)= 0.00174184 SLEqS3 Cycle: 15 Max:0.186293E-01 RMS: 24.9663 Conv:0.151906E-03 Iteration 3 RMS(Cart)= 0.00012931 RMS(Int)= 0.00173781 SLEqS3 Cycle: 15 Max:0.187708E-01 RMS: 3.10516 Conv:0.188962E-04 Iteration 4 RMS(Cart)= 0.00009312 RMS(Int)= 0.00173582 SLEqS3 Cycle: 15 Max:0.187523E-01 RMS: 1.97742 Conv:0.120286E-04 Iteration 5 RMS(Cart)= 0.00016823 RMS(Int)= 0.00173999 SLEqS3 Cycle: 15 Max:0.177471E-01 RMS: 4.66825 Conv:0.284011E-04 Iteration 6 RMS(Cart)= 0.00064066 RMS(Int)= 0.00177730 SLEqS3 Cycle: 45 Max:0.160285E-01 RMS: 15.7537 Conv:0.958521E-04 Iteration 7 RMS(Cart)= 0.00126701 RMS(Int)= 0.00194146 SLEqS3 Cycle: 210 Max:0.157713E-01 RMS:0.284943E-02 Conv:0.154740E-03 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194146 ITry= 8 IFail=0 DXMaxC= 1.56D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68691 -0.00123 0.00000 -0.00178 -0.00062 2.68629 R2 2.61960 0.00142 0.00000 0.00206 0.00038 2.61999 R3 2.77989 0.00361 0.00000 0.00525 -0.00161 2.77828 R4 2.61259 0.00264 0.00000 0.00383 0.00127 2.61386 R5 2.85290 -0.00977 0.00000 -0.01419 -0.00126 2.85164 R6 2.66328 -0.00047 0.00000 -0.00068 0.00094 2.66422 R7 2.05755 -0.00057 0.00000 -0.00083 -0.00056 2.05699 R8 2.63050 0.00049 0.00000 0.00071 0.00025 2.63075 R9 2.05933 -0.00023 0.00000 -0.00034 -0.00027 2.05906 R10 2.66280 -0.00091 0.00000 -0.00132 -0.00154 2.66127 R11 2.06046 -0.00037 0.00000 -0.00054 -0.00001 2.06045 R12 2.05658 -0.00048 0.00000 -0.00070 0.00011 2.05669 R13 2.11022 -0.00563 0.00000 -0.00818 -0.00215 2.10807 R14 3.36198 0.00838 0.00000 0.01218 0.00001 3.36199 R15 2.20750 -0.00620 0.00000 -0.00901 -0.00259 2.20490 R16 3.33252 0.01352 0.00000 0.01965 0.00596 3.33848 R17 2.07424 0.00005 0.00000 0.00007 -0.00028 2.07396 R18 2.18238 0.00176 0.00000 0.00256 0.00070 2.18308 R19 2.89927 -0.03442 0.00000 -0.05000 -0.01476 2.88451 R20 2.85421 -0.02299 0.00000 -0.03340 0.00001 2.85422 A1 2.10026 -0.00002 0.00000 -0.00003 0.00205 2.10231 A2 1.94114 0.00093 0.00000 0.00135 0.00004 1.94118 A3 2.23926 -0.00094 0.00000 -0.00136 -0.00210 2.23716 A4 2.11022 -0.00043 0.00000 -0.00062 -0.00215 2.10808 A5 1.94380 0.00070 0.00000 0.00101 0.00029 1.94409 A6 2.22879 -0.00030 0.00000 -0.00044 0.00184 2.23063 A7 2.06805 -0.00007 0.00000 -0.00010 0.00019 2.06824 A8 2.12068 -0.00024 0.00000 -0.00035 -0.00021 2.12047 A9 2.09401 0.00029 0.00000 0.00043 0.00001 2.09402 A10 2.10643 0.00010 0.00000 0.00014 0.00067 2.10710 A11 2.07876 0.00018 0.00000 0.00027 0.00005 2.07882 A12 2.09792 -0.00029 0.00000 -0.00042 -0.00073 2.09719 A13 2.10896 -0.00002 0.00000 -0.00003 -0.00062 2.10834 A14 2.09594 -0.00014 0.00000 -0.00021 0.00055 2.09649 A15 2.07816 0.00016 0.00000 0.00023 0.00007 2.07824 A16 2.06989 0.00031 0.00000 0.00046 -0.00020 2.06969 A17 2.11482 -0.00017 0.00000 -0.00024 0.00006 2.11488 A18 2.09813 -0.00016 0.00000 -0.00024 0.00013 2.09826 A19 2.12786 0.00186 0.00000 0.00270 -0.00014 2.12771 A20 1.98305 -0.00004 0.00000 -0.00006 0.00171 1.98477 A21 1.74376 0.00633 0.00000 0.00920 0.00251 1.74628 A22 2.12261 -0.00512 0.00000 -0.00744 -0.00294 2.11967 A23 1.45951 0.00550 0.00000 0.00799 0.00244 1.46195 A24 1.81604 -0.00220 0.00000 -0.00319 -0.00129 1.81475 A25 1.96096 0.00369 0.00000 0.00536 -0.00042 1.96054 A26 1.97656 0.01319 0.00000 0.01916 0.00693 1.98349 A27 1.67183 0.00862 0.00000 0.01252 0.00378 1.67560 A28 2.30842 -0.02028 0.00000 -0.02947 -0.00803 2.30039 A29 1.76116 0.00021 0.00000 0.00031 0.00036 1.76152 A30 1.53394 0.00443 0.00000 0.00644 0.00185 1.53580 A31 1.58023 -0.00595 0.00000 -0.00865 -0.00194 1.57829 A32 1.53138 0.00096 0.00000 0.00140 -0.00124 1.53014 A33 3.14159 0.02194 0.00000 0.03188 0.00000 3.14159 A34 3.08738 -0.00931 0.00000 -0.01352 -0.00582 3.08156 A35 1.56136 -0.01591 0.00000 -0.02311 0.00194 1.56330 A36 1.61021 0.02107 0.00000 0.03062 0.00124 1.61145 D1 0.08091 0.00205 0.00000 0.00299 0.00083 0.08173 D2 -3.03373 0.00334 0.00000 0.00485 0.00151 -3.03222 D3 -2.99060 0.00259 0.00000 0.00377 0.00103 -2.98957 D4 0.17795 0.00388 0.00000 0.00563 0.00172 0.17967 D5 -0.04353 -0.00153 0.00000 -0.00222 -0.00076 -0.04430 D6 3.12619 -0.00089 0.00000 -0.00130 -0.00042 3.12577 D7 3.01477 -0.00207 0.00000 -0.00301 -0.00087 3.01391 D8 -0.09868 -0.00144 0.00000 -0.00209 -0.00053 -0.09921 D9 -2.94830 0.01000 0.00000 0.01452 0.00456 -2.94374 D10 -0.13539 -0.00159 0.00000 -0.00231 -0.00033 -0.13572 D11 1.78809 -0.00076 0.00000 -0.00111 0.00013 1.78822 D12 0.27039 0.01053 0.00000 0.01530 0.00457 0.27496 D13 3.08330 -0.00106 0.00000 -0.00154 -0.00032 3.08298 D14 -1.27641 -0.00023 0.00000 -0.00033 0.00014 -1.27627 D15 -0.06081 -0.00118 0.00000 -0.00171 -0.00031 -0.06112 D16 3.11308 -0.00059 0.00000 -0.00086 -0.00016 3.11292 D17 3.04906 -0.00267 0.00000 -0.00389 -0.00116 3.04790 D18 -0.06024 -0.00209 0.00000 -0.00304 -0.00101 -0.06125 D19 -0.15221 -0.00459 0.00000 -0.00667 -0.00242 -0.15463 D20 -3.04064 0.01020 0.00000 0.01482 0.00400 -3.03665 D21 1.66850 0.00030 0.00000 0.00043 -0.00041 1.66810 D22 3.01861 -0.00320 0.00000 -0.00464 -0.00159 3.01702 D23 0.13018 0.01159 0.00000 0.01684 0.00482 0.13500 D24 -1.44386 0.00169 0.00000 0.00246 0.00042 -1.44344 D25 0.00619 -0.00021 0.00000 -0.00030 -0.00016 0.00603 D26 -3.12227 0.00016 0.00000 0.00023 -0.00002 -3.12229 D27 3.11600 -0.00079 0.00000 -0.00115 -0.00031 3.11569 D28 -0.01247 -0.00042 0.00000 -0.00062 -0.00017 -0.01263 D29 0.02998 0.00073 0.00000 0.00106 0.00030 0.03029 D30 -3.12837 0.00051 0.00000 0.00074 0.00020 -3.12817 D31 -3.12488 0.00036 0.00000 0.00053 0.00017 -3.12472 D32 -0.00006 0.00014 0.00000 0.00021 0.00007 0.00001 D33 -0.01070 0.00013 0.00000 0.00018 0.00012 -0.01058 D34 3.10304 -0.00050 0.00000 -0.00072 -0.00021 3.10282 D35 -3.13569 0.00035 0.00000 0.00051 0.00022 -3.13548 D36 -0.02196 -0.00028 0.00000 -0.00040 -0.00012 -0.02208 D37 0.03922 -0.00078 0.00000 -0.00113 -0.00093 0.03829 D38 -3.05719 0.00708 0.00000 0.01029 0.00394 -3.05325 D39 -2.89919 0.00542 0.00000 0.00787 0.00240 -2.89679 D40 2.85324 -0.01086 0.00000 -0.01577 -0.00522 2.84802 D41 -0.24317 -0.00300 0.00000 -0.00435 -0.00034 -0.24351 D42 -0.08517 -0.00466 0.00000 -0.00678 -0.00189 -0.08706 D43 -1.83951 -0.00694 0.00000 -0.01009 -0.00385 -1.84336 D44 1.34727 0.00091 0.00000 0.00133 0.00102 1.34829 D45 1.50527 -0.00075 0.00000 -0.00109 -0.00052 1.50474 D46 0.06220 0.00295 0.00000 0.00429 0.00188 0.06408 D47 1.04660 0.00650 0.00000 0.00945 0.00255 1.04915 D48 -3.07939 0.00745 0.00000 0.01083 0.00188 -3.07751 D49 2.88760 -0.00787 0.00000 -0.01143 -0.00281 2.88479 D50 -2.41119 -0.00432 0.00000 -0.00627 -0.00213 -2.41332 D51 -0.25400 -0.00337 0.00000 -0.00489 -0.00281 -0.25681 D52 -1.70007 -0.00778 0.00000 -0.01131 -0.00238 -1.70245 D53 -0.71567 -0.00423 0.00000 -0.00615 -0.00171 -0.71738 D54 1.44153 -0.00328 0.00000 -0.00476 -0.00238 1.43914 Item Value Threshold Converged? Maximum Force 0.034416 0.000450 NO RMS Force 0.006993 0.000300 NO Maximum Displacement 0.015595 0.001800 NO RMS Displacement 0.003016 0.001200 NO Predicted change in Energy=-1.295560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.994143 -1.354595 -0.036738 2 6 0 -2.573640 -1.349575 -0.090348 3 6 0 -1.866635 -0.162985 -0.017042 4 6 0 -2.587510 1.047438 0.036586 5 6 0 -3.979582 1.047489 0.023404 6 6 0 -4.700447 -0.161922 -0.007150 7 6 0 -4.517610 -2.723815 0.075991 8 6 0 -2.024700 -2.743947 -0.267971 9 1 0 -0.778311 -0.147748 -0.030428 10 1 0 -2.040387 1.988892 0.076139 11 1 0 -4.526996 1.990003 0.052621 12 1 0 -5.788437 -0.151988 0.019204 13 1 0 -5.601465 -2.953315 -0.054463 14 16 0 -3.273788 -3.982744 -0.106094 15 1 0 -4.779596 -2.748790 1.212709 16 8 0 -4.396629 -5.014438 -0.036926 17 8 0 -2.217823 -5.051535 -0.260678 18 1 0 -0.930034 -2.796810 -0.209606 19 1 0 -1.920162 -2.687204 -1.417069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421524 0.000000 3 C 2.438567 1.383194 0.000000 4 C 2.784556 2.400412 1.409844 0.000000 5 C 2.402880 2.781282 2.435452 1.392134 0.000000 6 C 1.386437 2.437366 2.833829 2.434947 1.408281 7 C 1.470200 2.386467 3.687027 4.236648 3.809852 8 C 2.421255 1.509025 2.597944 3.845011 4.275681 9 H 3.434835 2.161292 1.088513 2.169369 3.417546 10 H 3.874120 3.384884 2.160891 1.089608 2.156269 11 H 3.387957 3.871541 3.423117 2.156454 1.090344 12 H 2.160760 3.432366 3.921984 3.418312 2.170419 13 H 2.267092 3.426514 4.662220 5.009814 4.317754 14 S 2.725966 2.724708 4.071678 5.078785 5.081157 15 H 2.030230 2.919247 4.084607 4.538706 4.057857 16 O 3.681908 4.093575 5.471549 6.326504 6.076555 17 O 4.107655 3.722918 4.907200 6.117393 6.354730 18 H 3.390963 2.193205 2.802024 4.193576 4.912501 19 H 2.825342 1.994109 2.886974 4.062759 4.501566 6 7 8 9 10 6 C 0.000000 7 C 2.569754 0.000000 8 C 3.727533 2.516608 0.000000 9 H 3.922231 4.542004 2.889665 0.000000 10 H 3.421821 5.324119 4.745358 2.483832 0.000000 11 H 2.159732 4.713886 5.364191 4.316192 2.486720 12 H 1.088354 2.869237 4.578912 5.010373 4.316768 13 H 2.933589 1.115541 3.589243 5.579839 6.092926 14 S 4.079685 1.779087 1.766647 4.576060 6.100404 15 H 2.861154 1.166785 3.127601 4.931642 5.589337 16 O 4.862109 2.296593 3.291588 6.064399 7.389945 17 O 5.489628 3.289475 2.315666 5.115891 7.050712 18 H 4.604306 3.599665 1.097494 2.659447 4.921126 19 H 4.011845 2.996214 1.155237 3.110536 4.910193 11 12 13 14 15 11 H 0.000000 12 H 2.486056 0.000000 13 H 5.059876 2.808526 0.000000 14 S 6.104870 4.584087 2.545677 0.000000 15 H 4.885261 3.030774 1.524147 2.351455 0.000000 16 O 7.006226 5.058033 2.387502 1.526417 2.615609 17 O 7.417122 6.069035 3.986739 1.510388 3.746490 18 H 5.993369 5.536381 4.676626 2.628751 4.104195 19 H 5.552642 4.842907 3.934399 2.286784 3.885342 16 17 18 19 16 O 0.000000 17 O 2.190579 0.000000 18 H 4.118855 2.597073 0.000000 19 H 3.667928 2.648755 1.565354 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805868 0.708028 0.052991 2 6 0 -0.811708 -0.711636 -0.019465 3 6 0 -2.001066 -1.410388 -0.121436 4 6 0 -3.211332 -0.688656 -0.076507 5 6 0 -3.208711 0.696760 0.060072 6 6 0 -1.997733 1.413131 0.120058 7 6 0 0.560464 1.240626 -0.051731 8 6 0 0.586235 -1.272948 0.069085 9 1 0 -2.017714 -2.495623 -0.204191 10 1 0 -4.154432 -1.230936 -0.137659 11 1 0 -4.150771 1.243784 0.106310 12 1 0 -2.006615 2.499161 0.190587 13 1 0 0.795362 2.308839 0.167756 14 16 0 1.821999 -0.013344 -0.016515 15 1 0 0.553601 1.602422 -1.160985 16 8 0 2.853166 1.112108 -0.015119 17 8 0 2.893002 -1.077924 0.013382 18 1 0 0.635614 -2.358076 -0.087607 19 1 0 0.561953 -1.479042 1.205531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7656944 0.6440843 0.5262915 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 337.9608446753 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000016 -0.000267 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625479496729E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0018 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 0.004005757 0.000295085 -0.012243131 2 6 -0.000369312 -0.014281948 0.014351468 3 6 0.000765251 0.003455137 -0.003146481 4 6 0.001281718 -0.000851211 -0.000778014 5 6 -0.001126616 0.000025721 0.000670843 6 6 -0.000307721 0.001694040 0.001961315 7 6 -0.010619497 0.017692195 0.055846415 8 6 -0.007877117 0.054826100 -0.052319622 9 1 -0.000460266 -0.000343496 0.000829941 10 1 -0.000230413 -0.000090624 0.000428292 11 1 0.000380180 -0.000195155 -0.000337997 12 1 0.000479931 -0.000060933 -0.000904636 13 1 0.008270024 -0.001373330 -0.023528785 14 16 -0.007051905 -0.097530391 -0.002499132 15 1 0.001510475 -0.004856978 -0.005590352 16 8 0.008548152 0.033735543 0.003441540 17 8 -0.000419487 0.031182802 0.000999299 18 1 -0.002048797 -0.015349016 0.023965014 19 1 0.005269645 -0.007973542 -0.001145976 ------------------------------------------------------------------- Cartesian Forces: Max 0.097530391 RMS 0.020224625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028933724 RMS 0.006700402 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 16 ITU= 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00105 0.01653 0.01690 0.02086 Eigenvalues --- 0.02126 0.02134 0.02188 0.02197 0.02225 Eigenvalues --- 0.02241 0.03564 0.04172 0.04676 0.06515 Eigenvalues --- 0.07825 0.09414 0.10269 0.12061 0.15624 Eigenvalues --- 0.15899 0.15997 0.16002 0.16020 0.16136 Eigenvalues --- 0.20253 0.21986 0.22534 0.23450 0.23799 Eigenvalues --- 0.25974 0.27994 0.32749 0.33598 0.33648 Eigenvalues --- 0.33787 0.33814 0.34447 0.35588 0.37864 Eigenvalues --- 0.42044 0.42481 0.44137 0.45228 0.46183 Eigenvalues --- 0.48583 0.49811 0.54479 1.03704 1.36568 Eigenvalues --- 5.17336 RFO step: Lambda=-2.46870947D-02 EMin= 1.62148112D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00046441 RMS(Int)= 0.05575285 Iteration 2 RMS(Cart)= 0.00036621 RMS(Int)= 0.05509347 Iteration 3 RMS(Cart)= 0.00021445 RMS(Int)= 0.05471986 Iteration 4 RMS(Cart)= 0.00007477 RMS(Int)= 0.05462590 Iteration 5 RMS(Cart)= 0.00001982 RMS(Int)= 0.05460317 New curvilinear step failed, DQL= 5.30D+00 SP=-1.44D-01. ITry= 1 IFail=1 DXMaxC= 6.36D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00041779 RMS(Int)= 0.05030434 Iteration 2 RMS(Cart)= 0.00032972 RMS(Int)= 0.04975938 Iteration 3 RMS(Cart)= 0.00038485 RMS(Int)= 0.04919460 Iteration 4 RMS(Cart)= 0.00004369 RMS(Int)= 0.04913921 Iteration 5 RMS(Cart)= 0.00005217 RMS(Int)= 0.04907403 Iteration 6 RMS(Cart)= 0.00005244 RMS(Int)= 0.04900844 Iteration 7 RMS(Cart)= 0.00062531 RMS(Int)= 0.04815452 Iteration 8 RMS(Cart)= 0.00022263 RMS(Int)= 0.04782261 New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 1.32D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00037118 RMS(Int)= 0.04485302 Iteration 2 RMS(Cart)= 0.00022967 RMS(Int)= 0.04448880 Iteration 3 RMS(Cart)= 0.00003356 RMS(Int)= 0.04444716 Iteration 4 RMS(Cart)= 0.00002675 RMS(Int)= 0.04441428 Iteration 5 RMS(Cart)= 0.00003819 RMS(Int)= 0.04436712 New curvilinear step failed, DQL= 5.35D+00 SP=-5.87D-02. ITry= 3 IFail=1 DXMaxC= 3.88D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00032462 RMS(Int)= 0.03940123 Iteration 2 RMS(Cart)= 0.00024355 RMS(Int)= 0.03904838 Iteration 3 RMS(Cart)= 0.00030518 RMS(Int)= 0.03864829 New curvilinear step failed, DQL= 5.35D+00 SP=-2.07D-01. ITry= 4 IFail=1 DXMaxC= 4.98D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00027810 RMS(Int)= 0.03395229 Iteration 2 RMS(Cart)= 0.00015433 RMS(Int)= 0.03373398 Iteration 3 RMS(Cart)= 0.00003018 RMS(Int)= 0.03368869 Iteration 4 RMS(Cart)= 0.00002688 RMS(Int)= 0.03365044 Iteration 5 RMS(Cart)= 0.00022902 RMS(Int)= 0.03329421 Iteration 6 RMS(Cart)= 0.00031024 RMS(Int)= 0.03283136 Iteration 7 RMS(Cart)= 0.00001924 RMS(Int)= 0.03280335 Iteration 8 RMS(Cart)= 0.00002165 RMS(Int)= 0.03277236 Iteration 9 RMS(Cart)= 0.00002493 RMS(Int)= 0.03273590 Iteration 10 RMS(Cart)= 0.00032075 RMS(Int)= 0.03225448 New curvilinear step failed, DQL= 5.37D+00 SP=-1.95D-01. ITry= 5 IFail=1 DXMaxC= 7.82D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00023167 RMS(Int)= 0.02851161 Iteration 2 RMS(Cart)= 0.00023104 RMS(Int)= 0.02821553 Iteration 3 RMS(Cart)= 0.00023999 RMS(Int)= 0.02791460 Iteration 4 RMS(Cart)= 0.00010562 RMS(Int)= 0.02776902 New curvilinear step failed, DQL= 5.37D+00 SP=-3.86D-02. ITry= 6 IFail=1 DXMaxC= 4.74D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00018538 RMS(Int)= 0.02308911 Iteration 2 RMS(Cart)= 0.00012540 RMS(Int)= 0.02293025 Iteration 3 RMS(Cart)= 0.00021675 RMS(Int)= 0.02267284 Iteration 4 RMS(Cart)= 0.00019362 RMS(Int)= 0.02237690 Iteration 5 RMS(Cart)= 0.00012120 RMS(Int)= 0.02218961 Iteration 6 RMS(Cart)= 0.00024114 RMS(Int)= 0.02183262 Iteration 7 RMS(Cart)= 0.00018178 RMS(Int)= 0.02155758 Iteration 8 RMS(Cart)= 0.00008400 RMS(Int)= 0.02142527 Iteration 9 RMS(Cart)= 0.00016891 RMS(Int)= 0.02117567 Iteration 10 RMS(Cart)= 0.00016552 RMS(Int)= 0.02093040 Iteration 11 RMS(Cart)= 0.00011677 RMS(Int)= 0.02075450 Iteration 12 RMS(Cart)= 0.00015852 RMS(Int)= 0.02052099 Iteration 13 RMS(Cart)= 0.00010646 RMS(Int)= 0.02036129 Iteration 14 RMS(Cart)= 0.00015066 RMS(Int)= 0.02014102 Iteration 15 RMS(Cart)= 0.00022593 RMS(Int)= 0.01981359 Iteration 16 RMS(Cart)= 0.00009788 RMS(Int)= 0.01966403 Iteration 17 RMS(Cart)= 0.00009269 RMS(Int)= 0.01952440 Iteration 18 RMS(Cart)= 0.00013661 RMS(Int)= 0.01932471 Iteration 19 RMS(Cart)= 0.00004889 RMS(Int)= 0.01924985 Iteration 20 RMS(Cart)= 0.00027688 RMS(Int)= 0.01886589 Iteration 21 RMS(Cart)= 0.00023458 RMS(Int)= 0.01850638 Iteration 22 RMS(Cart)= 0.00023826 RMS(Int)= 0.01817657 Iteration 23 RMS(Cart)= 0.00031016 RMS(Int)= 0.01775404 Iteration 24 RMS(Cart)= 0.00005279 RMS(Int)= 0.01769228 Iteration 25 RMS(Cart)= 0.00004858 RMS(Int)= 0.01762020 Iteration 26 RMS(Cart)= 0.00207180 RMS(Int)= 0.01453615 Iteration 27 RMS(Cart)= 0.00002722 RMS(Int)= 0.01449648 Iteration 28 RMS(Cart)= 0.00005367 RMS(Int)= 0.01442177 New curvilinear step failed: FormB failed. ITry= 7 IFail=2 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00048222 RMS(Int)= 0.01696391 Iteration 2 RMS(Cart)= 0.00002810 RMS(Int)= 0.01692765 Iteration 3 RMS(Cart)= 0.00005286 RMS(Int)= 0.01686481 Iteration 4 RMS(Cart)= 0.00006726 RMS(Int)= 0.01678401 Iteration 5 RMS(Cart)= 0.00217575 RMS(Int)= 0.01416236 Iteration 6 RMS(Cart)= 0.00071196 RMS(Int)= 0.01334354 Iteration 7 RMS(Cart)= 0.00820439 RMS(Int)= 0.00508180 Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.51822596 Iteration 9 RMS(Cart)= 0.00273588 RMS(Int)= 0.51781745 Iteration 10 RMS(Cart)= 0.00053572 RMS(Int)= 0.49045461 Iteration 11 RMS(Cart)= 0.00017106 RMS(Int)= 0.45760462 Iteration 12 RMS(Cart)= 0.00022730 RMS(Int)= 0.42815122 Iteration 13 RMS(Cart)= 0.00018149 RMS(Int)= 0.41103091 Iteration 14 RMS(Cart)= 0.00006870 RMS(Int)= 0.40608397 Iteration 15 RMS(Cart)= 0.00004768 RMS(Int)= 0.40277301 Iteration 16 RMS(Cart)= 0.00004180 RMS(Int)= 0.39988221 Iteration 17 RMS(Cart)= 0.00003917 RMS(Int)= 0.39716598 Iteration 18 RMS(Cart)= 0.00003773 RMS(Int)= 0.39453230 Iteration 19 RMS(Cart)= 0.00003688 RMS(Int)= 0.39193282 Iteration 20 RMS(Cart)= 0.00003636 RMS(Int)= 0.38933316 Iteration 21 RMS(Cart)= 0.00003607 RMS(Int)= 0.38669985 Iteration 22 RMS(Cart)= 0.00003596 RMS(Int)= 0.38398827 Iteration 23 RMS(Cart)= 0.00003603 RMS(Int)= 0.38111884 Iteration 24 RMS(Cart)= 0.00003646 RMS(Int)= 0.37788947 Iteration 25 RMS(Cart)= 0.00004606 RMS(Int)= 0.37176263 Iteration 26 RMS(Cart)= 0.00003981 RMS(Int)= 0.14379055 Iteration 27 RMS(Cart)= 0.00010130 RMS(Int)= 0.37501364 Iteration 28 RMS(Cart)= 0.00004095 RMS(Int)= 0.37100017 Iteration 29 RMS(Cart)= 0.00004214 RMS(Int)= 0.34567859 Iteration 30 RMS(Cart)= 0.00000039 RMS(Int)= 0.34278855 ITry= 8 IFail=0 DXMaxC= 5.47D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68629 -0.00089 -0.00204 -0.00969 0.00008 2.68637 R2 2.61999 0.00135 -0.00054 0.00913 0.00218 2.62217 R3 2.77828 0.00425 -0.00078 0.01263 0.00481 2.78309 R4 2.61386 0.00213 -0.00045 0.00594 0.00131 2.61517 R5 2.85164 -0.00995 -0.00293 -0.06259 -0.01974 2.83191 R6 2.66422 -0.00114 0.00196 -0.01971 -0.00394 2.66028 R7 2.05699 -0.00048 -0.00025 -0.00343 -0.00128 2.05571 R8 2.63075 0.00049 -0.00026 0.00660 0.00176 2.63251 R9 2.05906 -0.00018 -0.00014 -0.00126 -0.00052 2.05854 R10 2.66127 -0.00027 -0.00183 0.00199 -0.00121 2.66006 R11 2.06045 -0.00037 0.00032 -0.00407 -0.00090 2.05955 R12 2.05669 -0.00050 0.00064 -0.00555 -0.00102 2.05567 R13 2.10807 -0.00500 -0.00373 -0.00453 -0.00509 2.10298 R14 3.36199 0.00921 0.00001 0.05170 0.01188 3.37387 R15 2.20490 -0.00568 -0.00396 -0.01315 -0.00791 2.19699 R16 3.33848 0.01229 0.00899 0.04182 0.01801 3.35649 R17 2.07396 -0.00003 -0.00097 0.00007 -0.00095 2.07301 R18 2.18308 0.00123 -0.00918 0.00417 -0.00794 2.17515 R19 2.88451 -0.02893 -0.02257 -0.02581 -0.03031 2.85420 R20 2.85422 -0.02246 0.00001 -0.02400 -0.00720 2.84702 A1 2.10231 -0.00042 0.00359 -0.01922 -0.00290 2.09942 A2 1.94118 0.00095 -0.00166 0.01417 0.00461 1.94580 A3 2.23716 -0.00056 -0.00191 0.00425 -0.00193 2.23523 A4 2.10808 -0.00006 -0.00270 0.01724 0.00176 2.10983 A5 1.94409 0.00082 -0.00034 -0.00556 -0.00021 1.94389 A6 2.23063 -0.00080 0.00303 -0.01253 -0.00188 2.22875 A7 2.06824 0.00006 0.00011 -0.00190 -0.00014 2.06810 A8 2.12047 -0.00030 -0.00061 -0.00174 -0.00129 2.11918 A9 2.09402 0.00023 0.00051 0.00329 0.00133 2.09535 A10 2.10710 0.00004 0.00085 -0.00503 -0.00027 2.10683 A11 2.07882 0.00014 0.00011 0.00176 0.00045 2.07926 A12 2.09719 -0.00019 -0.00097 0.00322 -0.00019 2.09700 A13 2.10834 0.00004 -0.00098 0.00373 0.00052 2.10886 A14 2.09649 -0.00025 0.00086 -0.00824 -0.00181 2.09468 A15 2.07824 0.00021 0.00013 0.00448 0.00128 2.07952 A16 2.06969 0.00021 -0.00091 0.00411 0.00064 2.07034 A17 2.11488 -0.00017 0.00021 -0.00425 -0.00122 2.11366 A18 2.09826 -0.00006 0.00070 -0.00003 0.00052 2.09878 A19 2.12771 0.00206 0.00078 -0.02990 -0.00548 2.12223 A20 1.98477 -0.00080 0.00533 -0.01761 -0.00660 1.97817 A21 1.74628 0.00630 0.01018 -0.05530 -0.00531 1.74097 A22 2.11967 -0.00461 -0.00827 0.00767 -0.00300 2.11667 A23 1.46195 0.00540 0.00103 0.12306 0.03757 1.49951 A24 1.81475 -0.00193 -0.00569 0.04570 0.00834 1.82309 A25 1.96054 0.00379 0.00271 0.02294 0.00277 1.96331 A26 1.98349 0.01247 0.00129 0.10578 0.03564 2.01914 A27 1.67560 0.00837 0.00006 0.11051 0.03303 1.70863 A28 2.30039 -0.01969 -0.00558 -0.17181 -0.05441 2.24598 A29 1.76152 0.00019 0.00107 0.02596 0.00985 1.77136 A30 1.53580 0.00441 0.00382 0.02482 0.01065 1.54645 A31 1.57829 -0.00544 -0.00625 -0.02476 -0.00439 1.57390 A32 1.53014 0.00062 -0.00039 0.01159 -0.00773 1.52241 A33 3.14159 0.02312 0.00000 0.11174 -0.00002 3.14158 A34 3.08156 -0.00904 -0.01207 -0.02483 -0.02213 3.05943 A35 1.56330 -0.01584 0.00625 -0.07812 0.00438 1.56768 A36 1.61145 0.02086 0.00039 0.09223 0.00774 1.61920 D1 0.08173 0.00205 0.00077 0.01711 0.00611 0.08784 D2 -3.03222 0.00334 0.00110 0.04765 0.01617 -3.01605 D3 -2.98957 0.00256 0.00058 0.02795 0.00906 -2.98051 D4 0.17967 0.00385 0.00091 0.05850 0.01912 0.19878 D5 -0.04430 -0.00151 -0.00084 -0.01134 -0.00451 -0.04881 D6 3.12577 -0.00089 -0.00090 -0.00452 -0.00241 3.12336 D7 3.01391 -0.00205 -0.00054 -0.02403 -0.00772 3.00619 D8 -0.09921 -0.00143 -0.00060 -0.01721 -0.00562 -0.10482 D9 -2.94374 0.00997 0.00764 0.10760 0.04063 -2.90311 D10 -0.13572 -0.00157 -0.00074 -0.01635 -0.00423 -0.13995 D11 1.78822 -0.00070 0.00000 0.00040 0.00021 1.78843 D12 0.27496 0.01052 0.00715 0.12063 0.04387 0.31883 D13 3.08298 -0.00102 -0.00123 -0.00332 -0.00098 3.08199 D14 -1.27627 -0.00015 -0.00049 0.01343 0.00345 -1.27282 D15 -0.06112 -0.00119 -0.00009 -0.01077 -0.00334 -0.06446 D16 3.11292 -0.00060 -0.00051 0.00158 0.00009 3.11301 D17 3.04790 -0.00267 -0.00056 -0.04653 -0.01514 3.03276 D18 -0.06125 -0.00209 -0.00097 -0.03417 -0.01171 -0.07296 D19 -0.15463 -0.00452 -0.00138 -0.07655 -0.02540 -0.18003 D20 -3.03665 0.01014 0.00476 0.09403 0.03319 -3.00346 D21 1.66810 0.00028 0.00040 0.00685 0.00138 1.66947 D22 3.01702 -0.00314 -0.00090 -0.04393 -0.01456 3.00245 D23 0.13500 0.01152 0.00523 0.12665 0.04403 0.17903 D24 -1.44344 0.00166 0.00088 0.03946 0.01221 -1.43123 D25 0.00603 -0.00021 -0.00032 -0.00185 -0.00099 0.00505 D26 -3.12229 0.00016 -0.00028 0.00280 0.00060 -3.12169 D27 3.11569 -0.00080 0.00007 -0.01410 -0.00442 3.11127 D28 -0.01263 -0.00043 0.00011 -0.00945 -0.00283 -0.01546 D29 0.03029 0.00073 0.00033 0.00666 0.00244 0.03273 D30 -3.12817 0.00052 0.00046 0.00442 0.00193 -3.12624 D31 -3.12472 0.00036 0.00030 0.00195 0.00084 -3.12387 D32 0.00001 0.00015 0.00043 -0.00029 0.00033 0.00034 D33 -0.01058 0.00013 0.00019 0.00026 0.00041 -0.01017 D34 3.10282 -0.00049 0.00024 -0.00657 -0.00171 3.10111 D35 -3.13548 0.00035 0.00005 0.00259 0.00095 -3.13453 D36 -0.02208 -0.00027 0.00010 -0.00423 -0.00117 -0.02325 D37 0.03829 -0.00072 0.00004 -0.02365 -0.00877 0.02952 D38 -3.05325 0.00692 0.01012 -0.00260 0.00976 -3.04349 D39 -2.89679 0.00534 0.00049 0.15179 2.12089 -0.77590 D40 2.84802 -0.01078 -0.00640 -0.15494 -0.05399 2.79403 D41 -0.24351 -0.00313 0.00368 -0.13389 -0.03547 -0.27898 D42 -0.08706 -0.00472 -0.00595 0.02050 2.07567 1.98861 D43 -1.84336 -0.00669 -0.01088 0.02307 -0.00441 -1.84777 D44 1.34829 0.00096 -0.00080 0.04412 0.01412 1.36241 D45 1.50474 -0.00063 -0.01043 0.19851 2.12525 -2.65319 D46 0.06408 0.00287 0.00077 0.05590 0.01914 0.08322 D47 1.04915 0.00631 0.00148 0.06722 0.02048 1.06963 D48 -3.07751 0.00733 0.00077 0.07746 0.01913 -3.05838 D49 2.88479 -0.00781 -0.00507 -0.09113 -0.02947 2.85532 D50 -2.41332 -0.00437 -0.00437 -0.07982 -0.02814 -2.44146 D51 -0.25681 -0.00335 -0.00507 -0.06958 -0.02948 -0.28629 D52 -1.70245 -0.00761 -0.00053 -0.08571 -0.02329 -1.72574 D53 -0.71738 -0.00417 0.00017 -0.07439 -0.02195 -0.73933 D54 1.43914 -0.00315 -0.00053 -0.06416 -0.02330 1.41585 Item Value Threshold Converged? Maximum Force 0.028934 0.000450 NO RMS Force 0.006700 0.000300 NO Maximum Displacement 0.054735 0.001800 NO RMS Displacement 0.010230 0.001200 NO Predicted change in Energy=-3.778660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995439 -1.356575 -0.033999 2 6 0 -2.575034 -1.348392 -0.090862 3 6 0 -1.867907 -0.161199 -0.015408 4 6 0 -2.588117 1.047128 0.039689 5 6 0 -3.981103 1.046445 0.024713 6 6 0 -4.701602 -0.162431 -0.006253 7 6 0 -4.522530 -2.726340 0.088057 8 6 0 -2.028259 -2.729805 -0.287021 9 1 0 -0.780284 -0.146933 -0.031589 10 1 0 -2.041864 1.988725 0.080343 11 1 0 -4.527105 1.989243 0.053368 12 1 0 -5.789051 -0.153126 0.020283 13 1 0 -5.599320 -2.953575 -0.077215 14 16 0 -3.270353 -3.985308 -0.098008 15 1 0 -4.779645 -2.738067 1.221807 16 8 0 -4.386193 -5.001136 -0.032952 17 8 0 -2.213702 -5.047669 -0.255037 18 1 0 -0.938465 -2.825775 -0.206207 19 1 0 -1.911920 -2.692798 -1.431566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421566 0.000000 3 C 2.440422 1.383888 0.000000 4 C 2.786354 2.399110 1.407762 0.000000 5 C 2.403779 2.779501 2.434257 1.393066 0.000000 6 C 1.387593 2.436380 2.833709 2.435562 1.407643 7 C 1.472745 2.392382 3.692922 4.240678 3.811962 8 C 2.412380 1.498581 2.587898 3.832153 4.262726 9 H 3.435179 2.160589 1.087837 2.167746 3.416513 10 H 3.875637 3.383774 2.159075 1.089335 2.156765 11 H 3.388923 3.869261 3.420594 2.155792 1.089866 12 H 2.160621 3.430877 3.921315 3.418620 2.169716 13 H 2.263783 3.423902 4.660968 5.008656 4.316152 14 S 2.727652 2.727059 4.074001 5.080336 5.083184 15 H 2.024981 2.917979 4.080338 4.530772 4.048855 16 O 3.665449 4.077523 5.455919 6.310297 6.061407 17 O 4.104585 3.720507 4.904547 6.113395 6.351392 18 H 3.396070 2.207787 2.828468 4.216775 4.930015 19 H 2.842488 2.011128 2.901108 4.075399 4.514887 6 7 8 9 10 6 C 0.000000 7 C 2.571884 0.000000 8 C 3.717122 2.522317 0.000000 9 H 3.921430 4.546653 2.879915 0.000000 10 H 3.421867 5.327814 4.732828 2.482971 0.000000 11 H 2.159562 4.715713 5.350654 4.313830 2.485387 12 H 1.087813 2.868815 4.569165 5.009040 4.316543 13 H 2.932817 1.112847 3.584212 5.576955 6.091522 14 S 4.083047 1.785376 1.776180 4.575803 6.101644 15 H 2.854491 1.162598 3.137954 4.927459 5.580407 16 O 4.849047 2.282088 3.283801 6.046971 7.373389 17 O 5.487903 3.291955 2.325491 5.110952 7.046478 18 H 4.614604 3.597499 1.096992 2.689183 4.947626 19 H 4.026983 3.020872 1.151037 3.118006 4.921322 11 12 13 14 15 11 H 0.000000 12 H 2.486634 0.000000 13 H 5.059461 2.808562 0.000000 14 S 6.107176 4.587315 2.547350 0.000000 15 H 4.876114 3.023985 1.551054 2.361246 0.000000 16 O 6.992332 5.047182 2.380366 1.510376 2.617385 17 O 7.413843 6.067576 3.984879 1.506579 3.754916 18 H 6.010832 5.542791 4.664391 2.606516 4.098973 19 H 5.564686 4.856949 3.936902 2.300935 3.907209 16 17 18 19 16 O 0.000000 17 O 2.184308 0.000000 18 H 4.080323 2.562309 0.000000 19 H 3.661499 2.649663 1.570605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803528 0.708817 0.053556 2 6 0 -0.810126 -0.710902 -0.018578 3 6 0 -1.998957 -1.411261 -0.124993 4 6 0 -3.208350 -0.692079 -0.080963 5 6 0 -3.207251 0.693796 0.060404 6 6 0 -1.997982 1.411563 0.123146 7 6 0 0.562309 1.248270 -0.058052 8 6 0 0.576212 -1.269732 0.088767 9 1 0 -2.012767 -2.495896 -0.207242 10 1 0 -4.150714 -1.234766 -0.144935 11 1 0 -4.150482 1.237760 0.107582 12 1 0 -2.008023 2.496906 0.195724 13 1 0 0.794054 2.306188 0.197943 14 16 0 1.825968 -0.012439 -0.021411 15 1 0 0.542480 1.607253 -1.163662 16 8 0 2.839592 1.107263 -0.013012 17 8 0 2.892288 -1.076293 0.009528 18 1 0 0.669897 -2.347446 -0.093291 19 1 0 0.571070 -1.489563 1.218605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7658667 0.6451767 0.5271756 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 338.1215058687 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000028 -0.000354 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548937984652E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0016 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 0.003442579 0.000788183 -0.011779397 2 6 -0.001056575 -0.012064228 0.012511842 3 6 0.000856439 0.002682836 -0.003368609 4 6 0.000242116 0.000132881 -0.000650441 5 6 -0.000656445 0.000097568 0.000672034 6 6 0.000146004 0.000960737 0.002278416 7 6 -0.008404470 0.021181664 0.053756062 8 6 -0.006091413 0.041977691 -0.048404982 9 1 -0.000085968 -0.000382935 0.000853855 10 1 -0.000240958 0.000107206 0.000462113 11 1 0.000176397 -0.000065102 -0.000363115 12 1 0.000216856 -0.000031420 -0.000917230 13 1 0.008610643 -0.001590326 -0.021731815 14 16 -0.004180913 -0.084399266 -0.005532883 15 1 0.000753041 -0.005783433 -0.005530316 16 8 0.001409817 0.024901466 0.003711545 17 8 0.002904520 0.029782696 0.002061870 18 1 -0.002118462 -0.011968024 0.022846722 19 1 0.004076792 -0.006328193 -0.000875669 ------------------------------------------------------------------- Cartesian Forces: Max 0.084399266 RMS 0.017811041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019179003 RMS 0.005113209 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.65D-03 DEPred=-3.78D-02 R= 2.03D-01 Trust test= 2.03D-01 RLast= 3.65D+00 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00139 0.01642 0.01689 0.01966 Eigenvalues --- 0.02086 0.02128 0.02135 0.02191 0.02225 Eigenvalues --- 0.02241 0.02458 0.04167 0.04627 0.06583 Eigenvalues --- 0.07958 0.09620 0.10180 0.12429 0.15641 Eigenvalues --- 0.15983 0.15995 0.16002 0.16015 0.17096 Eigenvalues --- 0.21696 0.22019 0.22669 0.23595 0.24422 Eigenvalues --- 0.26902 0.28417 0.33046 0.33563 0.33653 Eigenvalues --- 0.33756 0.33829 0.34099 0.35706 0.39851 Eigenvalues --- 0.42316 0.42704 0.44520 0.45660 0.47831 Eigenvalues --- 0.49196 0.51218 0.67230 1.05409 1.18261 Eigenvalues --- 1.41500 RFO step: Lambda=-2.43722184D-02 EMin= 1.61267583D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04244103 RMS(Int)= 0.34113720 Iteration 2 RMS(Cart)= 0.01503169 RMS(Int)= 0.31085352 Iteration 3 RMS(Cart)= 0.00332804 RMS(Int)= 0.27784708 Iteration 4 RMS(Cart)= 0.00245152 RMS(Int)= 0.24492950 Iteration 5 RMS(Cart)= 0.00241093 RMS(Int)= 0.21209182 Iteration 6 RMS(Cart)= 0.00235272 RMS(Int)= 0.17933081 Iteration 7 RMS(Cart)= 0.00225944 RMS(Int)= 0.14665113 Iteration 8 RMS(Cart)= 0.00214562 RMS(Int)= 0.11408068 Iteration 9 RMS(Cart)= 0.00202151 RMS(Int)= 0.08170502 Iteration 10 RMS(Cart)= 0.00189855 RMS(Int)= 0.04980005 Iteration 11 RMS(Cart)= 0.00179355 RMS(Int)= 0.01998518 Iteration 12 RMS(Cart)= 0.00146435 RMS(Int)= 0.01131472 Iteration 13 RMS(Cart)= 0.00109798 RMS(Int)= 0.01121057 Iteration 14 RMS(Cart)= 0.00027944 RMS(Int)= 0.01120879 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.01120879 Iteration 16 RMS(Cart)= 0.00000054 RMS(Int)= 0.01120879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68637 0.00118 0.00016 -0.00233 0.00087 2.68724 R2 2.62217 0.00075 0.00437 -0.00567 -0.00129 2.62089 R3 2.78309 0.00372 0.00962 0.01535 0.02932 2.81241 R4 2.61517 0.00241 0.00263 -0.00732 -0.00440 2.61077 R5 2.83191 -0.00573 -0.03947 -0.04629 -0.08205 2.74986 R6 2.66028 0.00035 -0.00787 -0.00302 -0.01095 2.64933 R7 2.05571 -0.00010 -0.00256 0.00448 0.00193 2.05764 R8 2.63251 0.00016 0.00352 -0.00015 0.00304 2.63556 R9 2.05854 -0.00001 -0.00103 0.00162 0.00059 2.05913 R10 2.66006 -0.00022 -0.00241 0.00540 0.00265 2.66271 R11 2.05955 -0.00015 -0.00181 -0.00018 -0.00199 2.05756 R12 2.05567 -0.00024 -0.00204 0.00004 -0.00200 2.05367 R13 2.10298 -0.00478 -0.01018 -0.01767 -0.02785 2.07512 R14 3.37387 0.00791 0.02377 0.05509 0.07610 3.44997 R15 2.19699 -0.00550 -0.01582 -0.02414 -0.03997 2.15703 R16 3.35649 0.00797 0.03603 0.03080 0.06098 3.41747 R17 2.07301 0.00063 -0.00190 0.00829 0.00639 2.07940 R18 2.17515 0.00108 -0.01587 -0.04662 -0.06249 2.11265 R19 2.85420 -0.01763 -0.06062 -0.00284 -0.06346 2.79073 R20 2.84702 -0.01918 -0.01440 -0.02841 -0.04281 2.80422 A1 2.09942 -0.00008 -0.00579 -0.00523 -0.01088 2.08854 A2 1.94580 0.00131 0.00923 0.00025 0.01151 1.95731 A3 2.23523 -0.00124 -0.00386 0.00391 -0.00259 2.23265 A4 2.10983 -0.00088 0.00351 0.00769 0.00920 2.11903 A5 1.94389 0.00145 -0.00041 -0.00241 0.00531 1.94920 A6 2.22875 -0.00065 -0.00376 -0.00680 -0.01806 2.21069 A7 2.06810 0.00017 -0.00029 -0.00114 -0.00056 2.06754 A8 2.11918 -0.00039 -0.00257 -0.00607 -0.00912 2.11006 A9 2.09535 0.00021 0.00265 0.00720 0.00940 2.10474 A10 2.10683 0.00012 -0.00055 -0.00343 -0.00373 2.10309 A11 2.07926 0.00021 0.00089 0.00376 0.00450 2.08377 A12 2.09700 -0.00034 -0.00038 -0.00037 -0.00086 2.09613 A13 2.10886 0.00010 0.00104 0.00181 0.00267 2.11153 A14 2.09468 -0.00016 -0.00362 -0.00363 -0.00718 2.08750 A15 2.07952 0.00006 0.00256 0.00185 0.00449 2.08401 A16 2.07034 0.00048 0.00128 -0.00058 0.00089 2.07122 A17 2.11366 -0.00028 -0.00244 -0.00312 -0.00561 2.10805 A18 2.09878 -0.00022 0.00105 0.00364 0.00449 2.10327 A19 2.12223 0.00322 -0.01097 -0.01306 -0.04255 2.07967 A20 1.97817 -0.00289 -0.01319 -0.00747 -0.03732 1.94085 A21 1.74097 0.00652 -0.01062 0.03627 0.03290 1.77387 A22 2.11667 -0.00360 -0.00601 -0.04956 -0.06753 2.04913 A23 1.49951 0.00480 0.07513 0.13390 0.21117 1.71068 A24 1.82309 -0.00256 0.01667 0.00610 0.02698 1.85007 A25 1.96331 0.00039 0.00554 0.02091 0.00390 1.96720 A26 2.01914 0.01152 0.07129 0.03914 0.06810 2.08724 A27 1.70863 0.00516 0.06606 0.07158 0.13986 1.84849 A28 2.24598 -0.01540 -0.10883 -0.12637 -0.22373 2.02225 A29 1.77136 0.00152 0.01969 0.05065 0.06607 1.83743 A30 1.54645 0.00394 0.02131 0.06668 0.09125 1.63770 A31 1.57390 -0.00111 -0.00878 -0.02601 -0.01446 1.55944 A32 1.52241 -0.00444 -0.01547 -0.01846 -0.05711 1.46529 A33 3.14158 -0.01084 -0.00003 -0.05364 -0.02189 3.11969 A34 3.05943 -0.01000 -0.04426 -0.07515 -0.11769 2.94174 A35 1.56768 -0.00640 0.00876 -0.01115 0.03470 1.60238 A36 1.61920 0.01139 0.01549 0.05289 0.03578 1.65498 D1 0.08784 0.00149 0.01223 0.01341 0.03039 0.11824 D2 -3.01605 0.00373 0.03235 0.05332 0.08552 -2.93052 D3 -2.98051 0.00172 0.01812 0.02749 0.05302 -2.92748 D4 0.19878 0.00396 0.03824 0.06741 0.10815 0.30694 D5 -0.04881 -0.00139 -0.00903 -0.01316 -0.02387 -0.07268 D6 3.12336 -0.00090 -0.00482 -0.01093 -0.01608 3.10729 D7 3.00619 -0.00153 -0.01545 -0.03008 -0.04991 2.95628 D8 -0.10482 -0.00105 -0.01123 -0.02785 -0.04211 -0.14694 D9 -2.90311 0.00992 0.08125 0.18375 0.26439 -2.63872 D10 -0.13995 0.00007 -0.00846 -0.01885 -0.03046 -0.17041 D11 1.78843 -0.00042 0.00041 0.00458 0.00365 1.79207 D12 0.31883 0.01010 0.08775 0.19970 0.28968 0.60851 D13 3.08199 0.00025 -0.00197 -0.00290 -0.00517 3.07682 D14 -1.27282 -0.00024 0.00691 0.02053 0.02894 -1.24388 D15 -0.06446 -0.00054 -0.00668 -0.00213 -0.01354 -0.07801 D16 3.11301 -0.00014 0.00017 -0.00235 -0.00559 3.10742 D17 3.03276 -0.00313 -0.03028 -0.04893 -0.07676 2.95599 D18 -0.07296 -0.00273 -0.02342 -0.04915 -0.06880 -0.14176 D19 -0.18003 -0.00584 -0.05080 -0.08996 -0.13517 -0.31520 D20 -3.00346 0.00715 0.06638 0.12137 0.22030 -2.78316 D21 1.66947 -0.00161 0.00275 0.00561 0.01552 1.68499 D22 3.00245 -0.00341 -0.02913 -0.04706 -0.07728 2.92517 D23 0.17903 0.00958 0.08806 0.16427 0.27819 0.45722 D24 -1.43123 0.00082 0.02443 0.04851 0.07341 -1.35782 D25 0.00505 -0.00049 -0.00198 -0.00906 -0.00933 -0.00428 D26 -3.12169 -0.00003 0.00120 -0.00587 -0.00322 -3.12491 D27 3.11127 -0.00091 -0.00884 -0.00913 -0.01765 3.09362 D28 -0.01546 -0.00044 -0.00565 -0.00594 -0.01155 -0.02701 D29 0.03273 0.00064 0.00489 0.00878 0.01492 0.04765 D30 -3.12624 0.00063 0.00386 0.01025 0.01378 -3.11247 D31 -3.12387 0.00018 0.00169 0.00559 0.00882 -3.11506 D32 0.00034 0.00017 0.00066 0.00707 0.00767 0.00801 D33 -0.01017 0.00031 0.00082 0.00261 0.00233 -0.00783 D34 3.10111 -0.00018 -0.00342 0.00028 -0.00562 3.09549 D35 -3.13453 0.00032 0.00190 0.00120 0.00359 -3.13094 D36 -0.02325 -0.00016 -0.00234 -0.00114 -0.00436 -0.02761 D37 0.02952 -0.00275 -0.01754 -0.02653 -0.03639 -0.00687 D38 -3.04349 0.00557 0.01952 0.03418 0.05742 -2.98607 D39 -0.77590 0.00440 4.24178 0.06009 -1.97970 -2.75560 D40 2.79403 -0.01090 -0.10799 -0.21960 -0.31966 2.47437 D41 -0.27898 -0.00258 -0.07093 -0.15888 -0.22584 -0.50482 D42 1.98861 -0.00376 4.15133 -0.13298 -2.26297 -0.27436 D43 -1.84777 -0.00779 -0.00881 -0.06892 -0.07287 -1.92064 D44 1.36241 0.00053 0.02824 -0.00821 0.02094 1.38335 D45 -2.65319 -0.00064 4.25050 0.01770 -2.01618 1.61381 D46 0.08322 0.00474 0.03828 0.06505 0.09621 0.17943 D47 1.06963 0.00403 0.04095 0.02027 0.05381 1.12344 D48 -3.05838 -0.00307 0.03826 0.02637 0.08783 -2.97055 D49 2.85532 -0.00360 -0.05894 -0.13697 -0.18139 2.67392 D50 -2.44146 -0.00431 -0.05627 -0.18175 -0.22379 -2.66525 D51 -0.28629 -0.01141 -0.05896 -0.17565 -0.18977 -0.47606 D52 -1.72574 -0.00191 -0.04657 -0.04609 -0.10172 -1.82745 D53 -0.73933 -0.00263 -0.04390 -0.09086 -0.14412 -0.88344 D54 1.41585 -0.00973 -0.04659 -0.08477 -0.11009 1.30575 Item Value Threshold Converged? Maximum Force 0.019179 0.000450 NO RMS Force 0.005113 0.000300 NO Maximum Displacement 0.267148 0.001800 NO RMS Displacement 0.049427 0.001200 NO Predicted change in Energy=-2.108618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007673 -1.359979 -0.019347 2 6 0 -2.587947 -1.345414 -0.098887 3 6 0 -1.874350 -0.165139 -0.018688 4 6 0 -2.584565 1.041739 0.048797 5 6 0 -3.979109 1.044390 0.029742 6 6 0 -4.706392 -0.162089 0.000130 7 6 0 -4.545143 -2.735463 0.165301 8 6 0 -2.052302 -2.666489 -0.391020 9 1 0 -0.785911 -0.166673 -0.048827 10 1 0 -2.036917 1.982547 0.096640 11 1 0 -4.515600 1.991509 0.055362 12 1 0 -5.792730 -0.152265 0.028572 13 1 0 -5.545719 -2.974881 -0.218584 14 16 0 -3.237772 -3.990407 -0.055783 15 1 0 -4.797321 -2.736565 1.278544 16 8 0 -4.362310 -4.945900 0.002222 17 8 0 -2.197980 -5.032621 -0.241965 18 1 0 -1.001628 -2.891450 -0.153746 19 1 0 -1.886525 -2.692438 -1.496324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422027 0.000000 3 C 2.445140 1.381558 0.000000 4 C 2.792513 2.391719 1.401967 0.000000 5 C 2.405039 2.768219 2.428026 1.394676 0.000000 6 C 1.386913 2.428553 2.832105 2.440024 1.409045 7 C 1.488262 2.415087 3.711274 4.257310 3.824403 8 C 2.380879 1.455162 2.535163 3.771962 4.202409 9 H 3.435782 2.153896 1.088858 2.169089 3.416044 10 H 3.881986 3.378933 2.156915 1.089646 2.157944 11 H 3.390582 3.856773 3.410691 2.151976 1.088814 12 H 2.155759 3.422058 3.918685 3.423211 2.172833 13 H 2.239015 3.379039 4.627479 4.997315 4.320934 14 S 2.741027 2.723989 4.061154 5.075441 5.089801 15 H 2.050135 2.951940 4.103511 4.547983 4.065046 16 O 3.603479 4.015232 5.389440 6.246148 6.002597 17 O 4.100347 3.710531 4.883336 6.093590 6.338477 18 H 3.376355 2.215772 2.865773 4.244607 4.938612 19 H 2.907951 2.063806 2.927593 4.101065 4.546610 6 7 8 9 10 6 C 0.000000 7 C 2.583706 0.000000 8 C 3.670042 2.555094 0.000000 9 H 3.920789 4.558108 2.823105 0.000000 10 H 3.425620 5.343737 4.674568 2.491049 0.000000 11 H 2.162738 4.728343 5.288104 4.310358 2.479043 12 H 1.086755 2.871947 4.526387 5.007438 4.320670 13 H 2.943485 1.098108 3.511239 5.529070 6.081706 14 S 4.100730 1.825645 1.808447 4.542313 6.094380 15 H 2.875854 1.141449 3.213640 4.945470 5.593456 16 O 4.796170 2.223973 3.269020 5.969443 7.308881 17 O 5.483869 3.309376 2.375294 5.070373 7.025181 18 H 4.604168 3.561266 1.100374 2.735315 4.989024 19 H 4.073535 3.135458 1.117968 3.112248 4.941218 11 12 13 14 15 11 H 0.000000 12 H 2.495505 0.000000 13 H 5.079491 2.844163 0.000000 14 S 6.117885 4.611535 2.526740 0.000000 15 H 4.891854 3.038400 1.690647 2.405149 0.000000 16 O 6.939306 5.002573 2.309573 1.476793 2.588319 17 O 7.402578 6.067395 3.929656 1.483927 3.786871 18 H 6.019553 5.521868 4.545319 2.493520 4.059893 19 H 5.590986 4.902675 3.886141 2.363419 4.021763 16 17 18 19 16 O 0.000000 17 O 2.179787 0.000000 18 H 3.941989 2.454313 0.000000 19 H 3.667866 2.673365 1.620237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797300 0.720431 0.058726 2 6 0 -0.801588 -0.699764 -0.013304 3 6 0 -1.979187 -1.410645 -0.142187 4 6 0 -3.191500 -0.707439 -0.105959 5 6 0 -3.201946 0.677073 0.061785 6 6 0 -1.999427 1.407170 0.141244 7 6 0 0.570241 1.286037 -0.098900 8 6 0 0.529157 -1.252363 0.189788 9 1 0 -1.970505 -2.496053 -0.228356 10 1 0 -4.129920 -1.254757 -0.190447 11 1 0 -4.152563 1.205272 0.115168 12 1 0 -2.016343 2.490238 0.229066 13 1 0 0.812731 2.242016 0.383949 14 16 0 1.837762 -0.026862 -0.047236 15 1 0 0.543581 1.655335 -1.178629 16 8 0 2.784954 1.105441 -0.006769 17 8 0 2.890210 -1.071781 0.003132 18 1 0 0.754665 -2.269868 -0.163273 19 1 0 0.582162 -1.534682 1.270223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7538213 0.6503462 0.5312743 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 338.7129764625 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001258 0.000184 -0.001192 Ang= -0.20 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) = 0.312773172082E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000025289 -0.004366739 -0.003791627 2 6 -0.009550483 0.002477306 0.004713933 3 6 0.004567651 0.003938088 -0.003286650 4 6 -0.002998217 0.004185883 0.000081387 5 6 -0.000389418 -0.000248518 0.000310273 6 6 0.000648980 0.001707199 0.003815371 7 6 0.007774413 0.034561888 0.037251518 8 6 0.007954990 -0.012718566 -0.020201956 9 1 -0.000342784 0.000375000 0.000723611 10 1 -0.000401152 0.000020475 0.000452774 11 1 -0.000604593 -0.000049834 -0.000398002 12 1 -0.000350462 0.000553408 -0.000729218 13 1 0.005454052 -0.001848970 -0.010516355 14 16 -0.016347866 -0.041047141 -0.018805274 15 1 -0.003105881 -0.006029413 -0.007208531 16 8 -0.010203279 -0.001416151 0.003338916 17 8 0.016876570 0.022390704 0.007236994 18 1 -0.000259066 -0.000895697 0.013673879 19 1 0.001251254 -0.001588921 -0.006661045 ------------------------------------------------------------------- Cartesian Forces: Max 0.041047141 RMS 0.011288040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030508857 RMS 0.005701391 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.36D-02 DEPred=-2.11D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.74D+00 DXNew= 2.5227D+00 1.1223D+01 Trust test= 1.12D+00 RLast= 3.74D+00 DXMaxT set to 2.52D+00 ITU= 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00661 0.01568 0.01658 0.01996 Eigenvalues --- 0.02085 0.02128 0.02134 0.02191 0.02231 Eigenvalues --- 0.02241 0.02538 0.04158 0.04668 0.06872 Eigenvalues --- 0.07979 0.09048 0.09800 0.11952 0.13988 Eigenvalues --- 0.15975 0.15984 0.15998 0.16020 0.16939 Eigenvalues --- 0.20929 0.21994 0.22421 0.23520 0.24378 Eigenvalues --- 0.26657 0.28033 0.32923 0.33615 0.33653 Eigenvalues --- 0.33788 0.33824 0.34862 0.35720 0.40196 Eigenvalues --- 0.41940 0.43107 0.44677 0.45407 0.47444 Eigenvalues --- 0.48851 0.50397 0.58420 1.05127 1.39314 Eigenvalues --- 1.69412 RFO step: Lambda=-1.45015773D-02 EMin= 2.62543595D-04 Quartic linear search produced a step of 0.39102. Iteration 1 RMS(Cart)= 0.00446310 RMS(Int)= 0.14869035 Iteration 2 RMS(Cart)= 0.00337223 RMS(Int)= 0.14420789 Iteration 3 RMS(Cart)= 0.00307443 RMS(Int)= 0.14000792 Iteration 4 RMS(Cart)= 0.00276676 RMS(Int)= 0.13606903 Iteration 5 RMS(Cart)= 0.00250269 RMS(Int)= 0.13234415 Iteration 6 RMS(Cart)= 0.00227402 RMS(Int)= 0.12879446 Iteration 7 RMS(Cart)= 0.00207435 RMS(Int)= 0.12538704 Iteration 8 RMS(Cart)= 0.00189865 RMS(Int)= 0.12209283 Iteration 9 RMS(Cart)= 0.00174321 RMS(Int)= 0.11888469 Iteration 10 RMS(Cart)= 0.00160469 RMS(Int)= 0.11573511 Iteration 11 RMS(Cart)= 0.00148062 RMS(Int)= 0.11261231 Iteration 12 RMS(Cart)= 0.00033571 RMS(Int)= 0.11194341 Iteration 13 RMS(Cart)= 0.00033173 RMS(Int)= 0.11127303 Iteration 14 RMS(Cart)= 0.00032772 RMS(Int)= 0.11060101 Iteration 15 RMS(Cart)= 0.00032377 RMS(Int)= 0.10992704 Iteration 16 RMS(Cart)= 0.00031985 RMS(Int)= 0.10925080 Iteration 17 RMS(Cart)= 0.00031598 RMS(Int)= 0.10857187 Iteration 18 RMS(Cart)= 0.00031214 RMS(Int)= 0.10788981 New curvilinear step failed, DQL= 5.41D+00 SP=-3.41D-01. ITry= 1 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00424452 RMS(Int)= 0.14699116 Iteration 2 RMS(Cart)= 0.00343205 RMS(Int)= 0.14230689 Iteration 3 RMS(Cart)= 0.00303465 RMS(Int)= 0.13798477 Iteration 4 RMS(Cart)= 0.00270051 RMS(Int)= 0.13395969 Iteration 5 RMS(Cart)= 0.00241724 RMS(Int)= 0.13017959 Iteration 6 RMS(Cart)= 0.00217488 RMS(Int)= 0.12660277 Iteration 7 RMS(Cart)= 0.00196635 RMS(Int)= 0.12319462 Iteration 8 RMS(Cart)= 0.00178529 RMS(Int)= 0.11992692 Iteration 9 RMS(Cart)= 0.00162710 RMS(Int)= 0.11677584 Iteration 10 RMS(Cart)= 0.00148773 RMS(Int)= 0.11372133 Iteration 11 RMS(Cart)= 0.00136445 RMS(Int)= 0.11074550 Iteration 12 RMS(Cart)= 0.00125465 RMS(Int)= 0.10783229 Iteration 13 RMS(Cart)= 0.00115637 RMS(Int)= 0.10496640 Iteration 14 RMS(Cart)= 0.00106812 RMS(Int)= 0.10213223 Iteration 15 RMS(Cart)= 0.00098838 RMS(Int)= 0.09931256 Iteration 16 RMS(Cart)= 0.00091614 RMS(Int)= 0.09648592 Iteration 17 RMS(Cart)= 0.00085043 RMS(Int)= 0.09362170 Iteration 18 RMS(Cart)= 0.00079060 RMS(Int)= 0.09066829 Iteration 19 RMS(Cart)= 0.00073563 RMS(Int)= 0.08751622 Iteration 20 RMS(Cart)= 0.00018727 RMS(Int)= 0.08682782 Iteration 21 RMS(Cart)= 0.00018506 RMS(Int)= 0.08612708 Iteration 22 RMS(Cart)= 0.00018284 RMS(Int)= 0.08541063 New curvilinear step failed, DQL= 5.42D+00 SP=-3.67D-01. ITry= 2 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00540094 RMS(Int)= 0.14337176 Iteration 2 RMS(Cart)= 0.00466107 RMS(Int)= 0.13649930 Iteration 3 RMS(Cart)= 0.00387475 RMS(Int)= 0.13033206 Iteration 4 RMS(Cart)= 0.00322620 RMS(Int)= 0.12476470 Iteration 5 RMS(Cart)= 0.00269782 RMS(Int)= 0.11970591 Iteration 6 RMS(Cart)= 0.00226743 RMS(Int)= 0.11508326 Iteration 7 RMS(Cart)= 0.00192343 RMS(Int)= 0.11082238 Iteration 8 RMS(Cart)= 0.00164475 RMS(Int)= 0.10686800 Iteration 9 RMS(Cart)= 0.00141866 RMS(Int)= 0.10317184 Iteration 10 RMS(Cart)= 0.00123461 RMS(Int)= 0.09969181 Iteration 11 RMS(Cart)= 0.00108424 RMS(Int)= 0.09639054 Iteration 12 RMS(Cart)= 0.00095960 RMS(Int)= 0.09323890 Iteration 13 RMS(Cart)= 0.00085593 RMS(Int)= 0.09021009 Iteration 14 RMS(Cart)= 0.00076886 RMS(Int)= 0.08728176 Iteration 15 RMS(Cart)= 0.00069473 RMS(Int)= 0.08443635 Iteration 16 RMS(Cart)= 0.00063072 RMS(Int)= 0.08165900 Iteration 17 RMS(Cart)= 0.00057518 RMS(Int)= 0.07893658 Iteration 18 RMS(Cart)= 0.00052663 RMS(Int)= 0.07625741 Iteration 19 RMS(Cart)= 0.00048375 RMS(Int)= 0.07361112 Iteration 20 RMS(Cart)= 0.00044575 RMS(Int)= 0.07098754 Iteration 21 RMS(Cart)= 0.00041171 RMS(Int)= 0.06837656 Iteration 22 RMS(Cart)= 0.00038106 RMS(Int)= 0.06576692 Iteration 23 RMS(Cart)= 0.00035348 RMS(Int)= 0.06314501 Iteration 24 RMS(Cart)= 0.00032841 RMS(Int)= 0.06049248 Iteration 25 RMS(Cart)= 0.00030558 RMS(Int)= 0.05778143 Iteration 26 RMS(Cart)= 0.00028478 RMS(Int)= 0.05496283 Iteration 27 RMS(Cart)= 0.00026560 RMS(Int)= 0.05193221 Iteration 28 RMS(Cart)= 0.00024847 RMS(Int)= 0.04838108 Iteration 29 RMS(Cart)= 0.00023186 RMS(Int)= 0.04217654 New curvilinear step failed, DQL= 5.43D+00 SP=-3.57D-01. ITry= 3 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01431416 RMS(Int)= 0.12641997 Iteration 2 RMS(Cart)= 0.00932040 RMS(Int)= 0.10598352 Iteration 3 RMS(Cart)= 0.00596192 RMS(Int)= 0.08626575 Iteration 4 RMS(Cart)= 0.00376509 RMS(Int)= 0.06623280 Iteration 5 RMS(Cart)= 0.00226261 RMS(Int)= 0.04594953 Iteration 6 RMS(Cart)= 0.00126912 RMS(Int)= 0.02658849 Iteration 7 RMS(Cart)= 0.00084084 RMS(Int)= 0.01272844 Iteration 8 RMS(Cart)= 0.00040701 RMS(Int)= 0.00812289 Iteration 9 RMS(Cart)= 0.00027813 RMS(Int)= 0.00576975 Iteration 10 RMS(Cart)= 0.00020490 RMS(Int)= 0.00463057 Iteration 11 RMS(Cart)= 0.00015405 RMS(Int)= 0.00418804 Iteration 12 RMS(Cart)= 0.00011320 RMS(Int)= 0.00407075 Iteration 13 RMS(Cart)= 0.00007516 RMS(Int)= 0.00405518 Iteration 14 RMS(Cart)= 0.00003610 RMS(Int)= 0.00405465 Iteration 15 RMS(Cart)= 0.00000334 RMS(Int)= 0.00405464 Iteration 16 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405464 ITry= 4 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68724 -0.00370 0.00034 -0.00517 -0.00539 2.68185 R2 2.62089 0.00193 -0.00050 -0.00042 -0.00064 2.62024 R3 2.81241 -0.00641 0.01147 -0.02888 -0.00890 2.80351 R4 2.61077 0.00863 -0.00172 0.01474 0.00882 2.61959 R5 2.74986 0.01638 -0.03208 0.04760 0.00097 2.75083 R6 2.64933 0.00553 -0.00428 0.01564 0.00650 2.65583 R7 2.05764 -0.00036 0.00075 0.00173 0.00196 2.05960 R8 2.63556 -0.00087 0.00119 -0.00440 -0.00228 2.63328 R9 2.05913 -0.00016 0.00023 0.00050 0.00058 2.05971 R10 2.66271 -0.00181 0.00104 -0.00300 -0.00130 2.66141 R11 2.05756 0.00025 -0.00078 0.00105 -0.00004 2.05751 R12 2.05367 0.00034 -0.00078 0.00134 0.00016 2.05383 R13 2.07512 -0.00089 -0.01089 0.00262 -0.00906 2.06607 R14 3.44997 0.01256 0.02976 0.03289 0.05442 3.50439 R15 2.15703 -0.00634 -0.01563 -0.02765 -0.03498 2.12204 R16 3.41747 0.00343 0.02384 0.00753 0.02975 3.44722 R17 2.07940 0.00288 0.00250 0.01396 0.01227 2.09168 R18 2.11265 0.00681 -0.02444 0.02350 -0.00799 2.10467 R19 2.79073 0.00882 -0.02481 0.04627 0.00758 2.79831 R20 2.80422 -0.00481 -0.01674 -0.00305 -0.01887 2.78534 A1 2.08854 0.00301 -0.00425 0.00901 0.00224 2.09078 A2 1.95731 -0.00160 0.00450 -0.00196 0.00421 1.96152 A3 2.23265 -0.00143 -0.00101 -0.00569 -0.00641 2.22623 A4 2.11903 -0.00394 0.00360 -0.01326 -0.00601 2.11302 A5 1.94920 0.00065 0.00208 0.00897 0.01069 1.95989 A6 2.21069 0.00338 -0.00706 0.00500 -0.00615 2.20454 A7 2.06754 0.00006 -0.00022 0.00411 0.00298 2.07052 A8 2.11006 0.00040 -0.00357 -0.00080 -0.00434 2.10572 A9 2.10474 -0.00045 0.00367 -0.00239 0.00179 2.10654 A10 2.10309 0.00004 -0.00146 -0.00069 -0.00222 2.10088 A11 2.08377 0.00035 0.00176 0.00351 0.00435 2.08811 A12 2.09613 -0.00039 -0.00034 -0.00271 -0.00210 2.09403 A13 2.11153 -0.00058 0.00104 -0.00375 -0.00196 2.10957 A14 2.08750 0.00087 -0.00281 0.00562 0.00131 2.08881 A15 2.08401 -0.00029 0.00176 -0.00177 0.00070 2.08471 A16 2.07122 0.00137 0.00035 0.00514 0.00411 2.07533 A17 2.10805 -0.00011 -0.00220 0.00086 -0.00169 2.10636 A18 2.10327 -0.00125 0.00175 -0.00537 -0.00213 2.10114 A19 2.07967 -0.00269 -0.01664 -0.01237 -0.04248 2.03720 A20 1.94085 0.00692 -0.01459 0.01870 -0.00577 1.93509 A21 1.77387 0.00415 0.01287 0.08396 0.07230 1.84617 A22 2.04913 -0.00764 -0.02641 -0.06847 -0.08627 1.96287 A23 1.71068 0.00205 0.08257 0.00750 0.09174 1.80242 A24 1.85007 -0.00133 0.01055 0.00225 0.01239 1.86246 A25 1.96720 0.00008 0.00152 -0.00699 -0.00970 1.95750 A26 2.08724 -0.00218 0.02663 -0.03699 -0.02492 2.06232 A27 1.84849 0.00325 0.05469 0.00980 0.05952 1.90801 A28 2.02225 -0.00142 -0.08748 -0.01257 -0.10051 1.92174 A29 1.83743 -0.00146 0.02583 0.02514 0.04178 1.87921 A30 1.63770 0.00329 0.03568 0.04970 0.07467 1.71238 A31 1.55944 -0.00570 -0.00565 -0.00911 -0.00849 1.55096 A32 1.46529 0.00692 -0.02233 0.01507 -0.01422 1.45107 A33 3.11969 0.03051 -0.00856 0.04382 0.02157 3.14126 A34 2.94174 0.00059 -0.04602 -0.01020 -0.05046 2.89128 A35 1.60238 -0.02250 0.01357 -0.03170 -0.01143 1.59095 A36 1.65498 0.02280 0.01399 0.02771 0.03526 1.69023 D1 0.11824 0.00048 0.01188 -0.00826 0.00720 0.12544 D2 -2.93052 -0.00072 0.03344 -0.01650 0.02229 -2.90824 D3 -2.92748 0.00079 0.02073 -0.02180 0.00719 -2.92029 D4 0.30694 -0.00041 0.04229 -0.03005 0.02227 0.32921 D5 -0.07268 -0.00033 -0.00933 0.00272 -0.00786 -0.08055 D6 3.10729 -0.00058 -0.00629 -0.01618 -0.01776 3.08953 D7 2.95628 -0.00064 -0.01951 0.01906 -0.00709 2.94919 D8 -0.14694 -0.00089 -0.01647 0.00016 -0.01699 -0.16392 D9 -2.63872 0.00513 0.10338 0.12869 0.19167 -2.44706 D10 -0.17041 -0.00222 -0.01191 0.01843 0.00148 -0.16893 D11 1.79207 0.00101 0.00143 0.07053 0.05155 1.84362 D12 0.60851 0.00517 0.11327 0.11274 0.19099 0.79950 D13 3.07682 -0.00218 -0.00202 0.00248 0.00080 3.07762 D14 -1.24388 0.00106 0.01131 0.05459 0.05087 -1.19301 D15 -0.07801 -0.00042 -0.00530 0.01057 0.00100 -0.07701 D16 3.10742 -0.00078 -0.00218 -0.01352 -0.01244 3.09498 D17 2.95599 0.00072 -0.03002 0.02011 -0.01539 2.94060 D18 -0.14176 0.00036 -0.02690 -0.00397 -0.02883 -0.17060 D19 -0.31520 0.00164 -0.05286 0.02809 -0.03247 -0.34767 D20 -2.78316 0.00709 0.08614 0.11185 0.17145 -2.61171 D21 1.68499 0.00186 0.00607 0.06041 0.05031 1.73530 D22 2.92517 0.00086 -0.03022 0.02048 -0.01651 2.90866 D23 0.45722 0.00631 0.10878 0.10425 0.18740 0.64462 D24 -1.35782 0.00107 0.02871 0.05281 0.06627 -1.29155 D25 -0.00428 0.00015 -0.00365 -0.00785 -0.00879 -0.01307 D26 -3.12491 -0.00012 -0.00126 -0.01369 -0.01055 -3.13546 D27 3.09362 0.00053 -0.00690 0.01620 0.00450 3.09812 D28 -0.02701 0.00027 -0.00452 0.01036 0.00274 -0.02427 D29 0.04765 0.00030 0.00583 0.00367 0.00866 0.05631 D30 -3.11247 0.00010 0.00539 0.01025 0.01247 -3.09999 D31 -3.11506 0.00058 0.00345 0.00963 0.01051 -3.10455 D32 0.00801 0.00038 0.00300 0.01620 0.01432 0.02233 D33 -0.00783 -0.00043 0.00091 -0.00164 -0.00048 -0.00832 D34 3.09549 -0.00016 -0.00220 0.01735 0.00939 3.10488 D35 -3.13094 -0.00025 0.00140 -0.00828 -0.00429 -3.13523 D36 -0.02761 0.00003 -0.00171 0.01071 0.00558 -0.02203 D37 -0.00687 0.00228 -0.01423 -0.00315 -0.01570 -0.02257 D38 -2.98607 0.00238 0.02245 0.01364 0.03013 -2.95594 D39 -2.75560 0.00414 -0.77410 0.03617 -0.75078 2.77680 D40 2.47437 -0.00297 -0.12499 -0.08830 -0.18052 2.29385 D41 -0.50482 -0.00287 -0.08831 -0.07151 -0.13469 -0.63952 D42 -0.27436 -0.00111 -0.88486 -0.04898 -0.91560 -1.18996 D43 -1.92064 -0.00492 -0.02849 -0.11003 -0.10431 -2.02495 D44 1.38335 -0.00482 0.00819 -0.09324 -0.05849 1.32486 D45 1.61381 -0.00306 -0.78836 -0.07071 -0.83940 0.77442 D46 0.17943 -0.00309 0.03762 -0.01639 0.02497 0.20440 D47 1.12344 0.00282 0.02104 0.05779 0.05752 1.18096 D48 -2.97055 0.00856 0.03434 -0.00040 0.03347 -2.93708 D49 2.67392 -0.00867 -0.07093 -0.10696 -0.13482 2.53910 D50 -2.66525 -0.00276 -0.08751 -0.03277 -0.10227 -2.76752 D51 -0.47606 0.00299 -0.07420 -0.09096 -0.12632 -0.60238 D52 -1.82745 -0.00615 -0.03977 -0.03942 -0.06793 -1.89538 D53 -0.88344 -0.00024 -0.05635 0.03477 -0.03538 -0.91882 D54 1.30575 0.00550 -0.04305 -0.02342 -0.05943 1.24632 Item Value Threshold Converged? Maximum Force 0.030509 0.000450 NO RMS Force 0.005701 0.000300 NO Maximum Displacement 0.190175 0.001800 NO RMS Displacement 0.038199 0.001200 NO Predicted change in Energy=-9.287775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008019 -1.356004 0.001750 2 6 0 -2.593492 -1.347408 -0.112669 3 6 0 -1.877807 -0.161951 -0.048540 4 6 0 -2.586392 1.048621 0.038570 5 6 0 -3.979851 1.050540 0.043880 6 6 0 -4.704177 -0.157203 0.030496 7 6 0 -4.549877 -2.721490 0.208541 8 6 0 -2.057833 -2.661172 -0.438371 9 1 0 -0.788863 -0.167217 -0.093783 10 1 0 -2.040281 1.990794 0.084053 11 1 0 -4.517562 1.996855 0.072480 12 1 0 -5.790282 -0.147331 0.069162 13 1 0 -5.474979 -2.968455 -0.319220 14 16 0 -3.230020 -4.000503 -0.038581 15 1 0 -4.848903 -2.770814 1.289807 16 8 0 -4.376400 -4.936547 0.010535 17 8 0 -2.181245 -5.017407 -0.234732 18 1 0 -1.046068 -2.918636 -0.070679 19 1 0 -1.845843 -2.712260 -1.530557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419173 0.000000 3 C 2.442559 1.386227 0.000000 4 C 2.793672 2.400808 1.405406 0.000000 5 C 2.407077 2.774284 2.428428 1.393471 0.000000 6 C 1.386574 2.427360 2.827479 2.437026 1.408358 7 C 1.483551 2.412202 3.709082 4.254163 3.818409 8 C 2.387550 1.455675 2.535840 3.777488 4.207556 9 H 3.432973 2.156361 1.089896 2.174141 3.418228 10 H 3.883275 3.389445 2.162936 1.089952 2.155835 11 H 3.392094 3.862696 3.412242 2.151677 1.088790 12 H 2.154506 3.419461 3.914273 3.419964 2.170990 13 H 2.203405 3.312616 4.570491 4.960731 4.303437 14 S 2.756862 2.729391 4.069774 5.090567 5.107062 15 H 2.089944 3.013288 4.174296 4.612227 4.112217 16 O 3.599454 4.009471 5.389176 6.247171 6.000297 17 O 4.098646 3.695097 4.868490 6.085683 6.335028 18 H 3.349660 2.205684 2.879513 4.257190 4.937060 19 H 2.976979 2.105281 2.949826 4.141835 4.603423 6 7 8 9 10 6 C 0.000000 7 C 2.575087 0.000000 8 C 3.673260 2.575348 0.000000 9 H 3.917299 4.556416 2.819368 0.000000 10 H 3.422441 5.340336 4.681242 2.500937 0.000000 11 H 2.162534 4.720417 5.292301 4.314400 2.477315 12 H 1.086838 2.860826 4.528594 5.004112 4.316748 13 H 2.935911 1.093316 3.433003 5.464196 6.045985 14 S 4.116900 1.854445 1.824189 4.544929 6.109515 15 H 2.904785 1.122936 3.284615 5.017665 5.658190 16 O 4.790612 2.230645 3.279420 5.968903 7.311013 17 O 5.482437 3.328384 2.368236 5.048062 7.016864 18 H 4.584486 3.520442 1.106867 2.763511 5.011478 19 H 4.139478 3.215019 1.113741 3.107856 4.976293 11 12 13 14 15 11 H 0.000000 12 H 2.493464 0.000000 13 H 5.071921 2.865135 0.000000 14 S 6.135015 4.627471 2.486709 0.000000 15 H 4.931769 3.042833 1.737815 2.428483 0.000000 16 O 6.935115 4.993905 2.277937 1.480802 2.559335 17 O 7.399502 6.069196 3.879952 1.473939 3.806284 18 H 6.019453 5.496113 4.436160 2.437441 4.041575 19 H 5.646554 4.969564 3.834528 2.408633 4.120225 16 17 18 19 16 O 0.000000 17 O 2.210293 0.000000 18 H 3.894826 2.391732 0.000000 19 H 3.704880 2.665588 1.677342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800230 0.720975 0.051769 2 6 0 -0.795481 -0.696995 -0.006444 3 6 0 -1.976541 -1.411739 -0.132399 4 6 0 -3.194123 -0.710284 -0.107516 5 6 0 -3.206833 0.673426 0.056631 6 6 0 -2.004670 1.403134 0.132815 7 6 0 0.556207 1.297912 -0.116005 8 6 0 0.529169 -1.254708 0.224315 9 1 0 -1.961943 -2.498013 -0.219972 10 1 0 -4.132856 -1.256481 -0.199419 11 1 0 -4.157639 1.200891 0.113307 12 1 0 -2.023707 2.485745 0.226666 13 1 0 0.807582 2.154615 0.515034 14 16 0 1.850401 -0.028980 -0.057823 15 1 0 0.579538 1.726439 -1.153698 16 8 0 2.776334 1.124434 0.013295 17 8 0 2.879362 -1.083314 -0.011816 18 1 0 0.786258 -2.211676 -0.268911 19 1 0 0.605796 -1.597141 1.281333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7321567 0.6497824 0.5304409 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 338.4738416579 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002065 0.000082 -0.000607 Ang= -0.25 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) = 0.216926133940E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.000975534 -0.004328797 0.001363947 2 6 -0.005662659 0.006405331 -0.001120699 3 6 0.001982805 0.003549068 -0.002257930 4 6 0.000081006 0.000735223 0.000160973 5 6 -0.001159435 -0.000487805 -0.000102340 6 6 -0.000369245 0.002743280 0.003409826 7 6 0.013273646 0.023754583 0.023768718 8 6 0.010141237 -0.018682178 -0.006819499 9 1 -0.001220019 0.000703704 0.000141630 10 1 -0.000069928 -0.000611417 0.000163070 11 1 -0.000609685 -0.000046028 -0.000158820 12 1 -0.000478961 0.000423062 -0.000110579 13 1 0.000113476 -0.001537669 -0.005167092 14 16 -0.026969955 -0.026273439 -0.023391629 15 1 -0.004190677 -0.003078508 -0.005144387 16 8 0.000288183 -0.001296485 0.001174773 17 8 0.014258543 0.015058464 0.010754436 18 1 -0.000308098 0.003059802 0.005958433 19 1 -0.000075769 -0.000090190 -0.002622830 ------------------------------------------------------------------- Cartesian Forces: Max 0.026969955 RMS 0.008977696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013395087 RMS 0.002789915 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -9.58D-03 DEPred=-9.29D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 4.2426D+00 4.6888D+00 Trust test= 1.03D+00 RLast= 1.56D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00950 0.01336 0.01663 0.01945 Eigenvalues --- 0.02085 0.02129 0.02134 0.02189 0.02232 Eigenvalues --- 0.02241 0.02892 0.04138 0.04709 0.07102 Eigenvalues --- 0.07741 0.09194 0.09724 0.11960 0.13127 Eigenvalues --- 0.15983 0.15990 0.16002 0.16027 0.16876 Eigenvalues --- 0.21007 0.21980 0.22347 0.23494 0.24300 Eigenvalues --- 0.26031 0.27858 0.33021 0.33581 0.33654 Eigenvalues --- 0.33791 0.33820 0.34375 0.35799 0.39844 Eigenvalues --- 0.41837 0.43177 0.44568 0.45547 0.47232 Eigenvalues --- 0.48892 0.50176 0.58916 1.04766 1.37294 Eigenvalues --- 1.82621 RFO step: Lambda=-4.55011403D-03 EMin= 9.93404385D-06 Quartic linear search produced a step of 0.42807. New curvilinear step failed, DQL= 5.33D+00 SP=-4.08D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.34D+00 SP=-4.53D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.35D+00 SP=-5.00D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.36D+00 SP=-5.47D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-5.83D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-6.20D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-6.57D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.39D+00 SP=-2.92D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.39D+00 SP=-3.05D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-3.16D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01201701 RMS(Int)= 0.55400091 XScale= 0.12432223 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00240340 RMS(Int)= 0.51474491 XScale= 0.12384393 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00048068 RMS(Int)= 0.06363731 XScale=108.17112523 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00048068 RMS(Int)= 0.06219088 XScale= 25.19112430 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00048068 RMS(Int)= 0.48410865 XScale= 0.12417050 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00047299 RMS(Int)= 0.48406616 XScale= 0.12418094 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00009460 RMS(Int)= 0.06067681 XScale= 12.23935620 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00009460 RMS(Int)= 0.41657816 XScale= 0.14297376 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00009445 RMS(Int)= 0.41506974 XScale= 0.14345937 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.05995103 XScale= 9.64179152 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001889 RMS(Int)= 0.05876339 XScale= 7.03792412 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.05649142 XScale= 4.42963312 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00001889 RMS(Int)= 0.05225729 XScale= 1.82254570 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00001889 RMS(Int)= 0.41720404 XScale= 0.14277325 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.41696078 XScale= 0.14285112 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.05387582 XScale= 1.30958205 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.06808149 XScale= 0.80731047 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.06807950 XScale= 0.80734187 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.05502569 XScale= 1.20805745 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.05673511 XScale= 1.10699447 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.05923181 XScale= 1.00654812 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.06283758 XScale= 0.90693962 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.06283741 XScale= 0.90694343 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.05985140 XScale= 0.98656628 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.05935210 XScale= 1.00254965 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 -0.00049 -0.00231 0.00362 0.00003 2.68188 R2 2.62024 0.00274 -0.00027 0.00601 0.00011 2.62035 R3 2.80351 -0.00435 -0.00381 -0.01002 -0.00026 2.80324 R4 2.61959 0.00447 0.00378 0.00538 0.00017 2.61976 R5 2.75083 0.01340 0.00041 0.03649 0.00070 2.75153 R6 2.65583 0.00105 0.00278 -0.00172 0.00002 2.65585 R7 2.05960 -0.00123 0.00084 -0.00484 -0.00008 2.05953 R8 2.63328 0.00050 -0.00098 -0.00028 -0.00002 2.63325 R9 2.05971 -0.00056 0.00025 -0.00232 -0.00004 2.05967 R10 2.66141 -0.00177 -0.00056 -0.00347 -0.00008 2.66133 R11 2.05751 0.00026 -0.00002 0.00095 0.00002 2.05753 R12 2.05383 0.00048 0.00007 0.00181 0.00004 2.05386 R13 2.06607 0.00275 -0.00388 0.01165 0.00015 2.06622 R14 3.50439 0.00732 0.02330 0.00808 0.00059 3.50498 R15 2.12204 -0.00370 -0.01498 -0.02254 -0.00070 2.12134 R16 3.44722 0.00190 0.01273 0.00774 0.00039 3.44760 R17 2.09168 0.00099 0.00525 0.00009 0.00011 2.09178 R18 2.10467 0.00256 -0.00342 0.00685 0.00007 2.10473 R19 2.79831 0.00064 0.00324 -0.01546 -0.00023 2.79808 R20 2.78534 -0.00167 -0.00808 -0.00045 -0.00016 2.78518 A1 2.09078 0.00152 0.00096 0.00584 0.00013 2.09090 A2 1.96152 0.00039 0.00180 0.01131 0.00026 1.96179 A3 2.22623 -0.00186 -0.00275 -0.01522 -0.00035 2.22588 A4 2.11302 -0.00259 -0.00257 -0.01052 -0.00025 2.11277 A5 1.95989 -0.00048 0.00458 0.01197 0.00032 1.96021 A6 2.20454 0.00308 -0.00263 0.00153 -0.00003 2.20452 A7 2.07052 0.00045 0.00128 0.00638 0.00015 2.07066 A8 2.10572 0.00049 -0.00186 0.00227 0.00001 2.10573 A9 2.10654 -0.00093 0.00077 -0.00817 -0.00014 2.10640 A10 2.10088 0.00070 -0.00095 0.00311 0.00004 2.10092 A11 2.08811 -0.00060 0.00186 -0.00486 -0.00006 2.08806 A12 2.09403 -0.00010 -0.00090 0.00192 0.00002 2.09405 A13 2.10957 -0.00043 -0.00084 -0.00378 -0.00009 2.10948 A14 2.08881 0.00079 0.00056 0.00540 0.00011 2.08892 A15 2.08471 -0.00035 0.00030 -0.00154 -0.00002 2.08469 A16 2.07533 0.00040 0.00176 0.00205 0.00007 2.07541 A17 2.10636 0.00022 -0.00072 0.00124 0.00001 2.10637 A18 2.10114 -0.00062 -0.00091 -0.00276 -0.00007 2.10107 A19 2.03720 -0.00079 -0.01818 0.00359 -0.00034 2.03686 A20 1.93509 0.00338 -0.00247 0.00282 -0.00002 1.93506 A21 1.84617 0.00126 0.03095 0.05261 0.00158 1.84775 A22 1.96287 -0.00312 -0.03693 -0.03378 -0.00138 1.96149 A23 1.80242 -0.00019 0.03927 -0.02838 0.00022 1.80265 A24 1.86246 -0.00054 0.00531 0.00854 0.00026 1.86271 A25 1.95750 -0.00110 -0.00415 -0.01075 -0.00031 1.95719 A26 2.06232 -0.00163 -0.01067 -0.01992 -0.00064 2.06168 A27 1.90801 -0.00042 0.02548 0.00364 0.00053 1.90854 A28 1.92174 0.00201 -0.04302 0.00196 -0.00083 1.92091 A29 1.87921 -0.00018 0.01789 0.00252 0.00040 1.87961 A30 1.71238 0.00170 0.03197 0.02966 0.00119 1.71357 A31 1.55096 -0.00177 -0.00363 0.01044 0.00016 1.55111 A32 1.45107 0.00262 -0.00609 0.01297 0.00010 1.45118 A33 3.14126 0.01215 0.00923 0.01059 0.00033 3.14159 A34 2.89128 0.00102 -0.02160 0.00092 -0.00040 2.89089 A35 1.59095 -0.00967 -0.00489 -0.02040 -0.00047 1.59048 A36 1.69023 0.00774 0.01509 -0.00397 0.00018 1.69041 D1 0.12544 -0.00071 0.00308 -0.03265 -0.00056 0.12488 D2 -2.90824 -0.00109 0.00954 -0.06077 -0.00096 -2.90920 D3 -2.92029 -0.00114 0.00308 -0.05161 -0.00092 -2.92122 D4 0.32921 -0.00152 0.00953 -0.07973 -0.00132 0.32789 D5 -0.08055 0.00028 -0.00337 0.02419 0.00039 -0.08015 D6 3.08953 -0.00017 -0.00760 0.00269 -0.00009 3.08944 D7 2.94919 0.00096 -0.00304 0.04817 0.00086 2.95004 D8 -0.16392 0.00051 -0.00727 0.02668 0.00037 -0.16355 D9 -2.44706 0.00263 0.08205 0.10267 0.00349 -2.44356 D10 -0.16893 0.00069 0.00063 0.05959 0.00116 -0.16777 D11 1.84362 0.00242 0.02207 0.10027 0.00232 1.84594 D12 0.79950 0.00191 0.08176 0.08031 0.00306 0.80256 D13 3.07762 -0.00003 0.00034 0.03723 0.00073 3.07835 D14 -1.19301 0.00171 0.02178 0.07791 0.00189 -1.19112 D15 -0.07701 0.00057 0.00043 0.01922 0.00037 -0.07663 D16 3.09498 0.00015 -0.00532 0.00164 -0.00007 3.09491 D17 2.94060 0.00071 -0.00659 0.05204 0.00085 2.94146 D18 -0.17060 0.00028 -0.01234 0.03446 0.00041 -0.17019 D19 -0.34767 0.00116 -0.01390 0.06830 0.00101 -0.34666 D20 -2.61171 0.00087 0.07339 0.09589 0.00319 -2.60852 D21 1.73530 -0.00004 0.02154 0.06708 0.00167 1.73697 D22 2.90866 0.00120 -0.00707 0.03924 0.00060 2.90926 D23 0.64462 0.00091 0.08022 0.06684 0.00278 0.64740 D24 -1.29155 -0.00001 0.02837 0.03803 0.00126 -1.29029 D25 -0.01307 -0.00011 -0.00376 0.00138 -0.00005 -0.01312 D26 -3.13546 -0.00027 -0.00452 -0.00871 -0.00025 -3.13571 D27 3.09812 0.00034 0.00193 0.01915 0.00040 3.09851 D28 -0.02427 0.00018 0.00117 0.00907 0.00019 -0.02408 D29 0.05631 -0.00009 0.00371 -0.00844 -0.00009 0.05623 D30 -3.09999 0.00006 0.00534 -0.00229 0.00006 -3.09993 D31 -3.10455 0.00006 0.00450 0.00161 0.00011 -3.10443 D32 0.02233 0.00021 0.00613 0.00776 0.00026 0.02259 D33 -0.00832 -0.00008 -0.00021 -0.00479 -0.00009 -0.00841 D34 3.10488 0.00037 0.00402 0.01671 0.00039 3.10527 D35 -3.13523 -0.00024 -0.00184 -0.01099 -0.00024 -3.13547 D36 -0.02203 0.00022 0.00239 0.01051 0.00024 -0.02179 D37 -0.02257 -0.00060 -0.00672 -0.01953 -0.00052 -0.02309 D38 -2.95594 -0.00130 0.01290 -0.00495 0.00013 -2.95581 D39 2.77680 0.00124 -0.32139 0.17064 -0.38660 2.39020 D40 2.29385 -0.00144 -0.07727 -0.04233 -0.00225 2.29160 D41 -0.63952 -0.00213 -0.05766 -0.02775 -0.00160 -0.64111 D42 -1.18996 0.00041 -0.39194 0.14784 -0.38833 -1.57829 D43 -2.02495 -0.00351 -0.04465 -0.08801 -0.00252 -2.02747 D44 1.32486 -0.00421 -0.02504 -0.07343 -0.00187 1.32299 D45 0.77442 -0.00167 -0.35932 0.10216 -0.38860 0.38582 D46 0.20440 -0.00076 0.01069 -0.02763 -0.00030 0.20410 D47 1.18096 0.00078 0.02462 0.08209 0.00200 1.18295 D48 -2.93708 -0.00484 0.01433 -0.03125 -0.00041 -2.93750 D49 2.53910 -0.00220 -0.05771 -0.06344 -0.00223 2.53688 D50 -2.76752 -0.00066 -0.04378 0.04629 0.00007 -2.76745 D51 -0.60238 -0.00627 -0.05407 -0.06706 -0.00234 -0.60471 D52 -1.89538 0.00055 -0.02908 -0.02727 -0.00103 -1.89641 D53 -0.91882 0.00208 -0.01514 0.08245 0.00127 -0.91756 D54 1.24632 -0.00353 -0.02544 -0.03089 -0.00114 1.24518 Item Value Threshold Converged? Maximum Force 0.013395 0.000450 NO RMS Force 0.002790 0.000300 NO Maximum Displacement 0.004612 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-1.345418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007863 -1.355870 0.002307 2 6 0 -2.593402 -1.347369 -0.113138 3 6 0 -1.877868 -0.161667 -0.049846 4 6 0 -2.586461 1.048868 0.037873 5 6 0 -3.979901 1.050741 0.044561 6 6 0 -4.704075 -0.157054 0.031873 7 6 0 -4.550041 -2.721146 0.208654 8 6 0 -2.057424 -2.661527 -0.438377 9 1 0 -0.788992 -0.166721 -0.095783 10 1 0 -2.040328 1.991024 0.082937 11 1 0 -4.517727 1.996990 0.073565 12 1 0 -5.790174 -0.147223 0.071247 13 1 0 -5.473859 -2.968258 -0.321452 14 16 0 -3.230120 -4.000590 -0.038244 15 1 0 -4.851068 -2.771828 1.288914 16 8 0 -4.376530 -4.936445 0.010074 17 8 0 -2.181267 -5.017281 -0.234436 18 1 0 -1.046483 -2.918968 -0.068239 19 1 0 -1.844311 -2.713264 -1.530349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419190 0.000000 3 C 2.442482 1.386320 0.000000 4 C 2.793638 2.401000 1.405416 0.000000 5 C 2.407145 2.774559 2.428455 1.393458 0.000000 6 C 1.386632 2.427513 2.827392 2.436919 1.408317 7 C 1.483413 2.412312 3.709213 4.254153 3.818261 8 C 2.388128 1.456045 2.536237 3.778059 4.208335 9 H 3.432904 2.156415 1.089856 2.174032 3.418159 10 H 3.883220 3.389573 2.162893 1.089932 2.155818 11 H 3.392154 3.862980 3.412314 2.151743 1.088799 12 H 2.154580 3.419605 3.914207 3.419873 2.170926 13 H 2.203125 3.311754 4.569669 4.960190 4.303281 14 S 2.757004 2.729579 4.070141 5.090886 5.107345 15 H 2.090763 3.015276 4.176738 4.614246 4.113318 16 O 3.599512 4.009513 5.389378 6.247326 6.000408 17 O 4.098589 3.694973 4.868584 6.085762 6.335126 18 H 3.349332 2.205652 2.879973 4.257524 4.937232 19 H 2.978676 2.106014 2.950197 4.142915 4.605304 6 7 8 9 10 6 C 0.000000 7 C 2.574791 0.000000 8 C 3.674002 2.575916 0.000000 9 H 3.917176 4.556672 2.819636 0.000000 10 H 3.422338 5.340320 4.681698 2.500729 0.000000 11 H 2.162491 4.720180 5.293105 4.314370 2.477424 12 H 1.086857 2.860400 4.529334 5.004009 4.316664 13 H 2.936031 1.093397 3.432169 5.463288 6.045424 14 S 4.117066 1.854758 1.824394 4.545434 6.109806 15 H 2.904962 1.122563 3.286358 5.020401 5.660336 16 O 4.790651 2.230939 3.279422 5.969246 7.311154 17 O 5.482453 3.328612 2.367806 5.048326 7.016904 18 H 4.584340 3.520046 1.106924 2.764403 5.011846 19 H 4.141618 3.216390 1.113776 3.107501 4.977092 11 12 13 14 15 11 H 0.000000 12 H 2.493347 0.000000 13 H 5.071875 2.865747 0.000000 14 S 6.135258 4.627558 2.486017 0.000000 15 H 4.932526 3.041905 1.737737 2.428719 0.000000 16 O 6.935163 4.993874 2.277674 1.480680 2.558551 17 O 7.399588 6.069194 3.879076 1.473854 3.806638 18 H 6.019658 5.495874 4.434885 2.437023 4.042077 19 H 5.648556 4.971872 3.834067 2.409160 4.122167 16 17 18 19 16 O 0.000000 17 O 2.210316 0.000000 18 H 3.894298 2.391292 0.000000 19 H 3.705073 2.664850 1.678277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800312 0.720858 0.051478 2 6 0 -0.795445 -0.697153 -0.006164 3 6 0 -1.976730 -1.411811 -0.131505 4 6 0 -3.194290 -0.710283 -0.107015 5 6 0 -3.206986 0.673525 0.056204 6 6 0 -2.004788 1.403143 0.131923 7 6 0 0.555923 1.298110 -0.115613 8 6 0 0.529590 -1.255194 0.223924 9 1 0 -1.962328 -2.498076 -0.218725 10 1 0 -4.132995 -1.256524 -0.198690 11 1 0 -4.157736 1.201134 0.112650 12 1 0 -2.023800 2.485804 0.225417 13 1 0 0.807499 2.153053 0.517869 14 16 0 1.850544 -0.028831 -0.058080 15 1 0 0.580629 1.728847 -1.151954 16 8 0 2.776304 1.124492 0.014214 17 8 0 2.879295 -1.083263 -0.012366 18 1 0 0.786602 -2.210889 -0.271932 19 1 0 0.606858 -1.599047 1.280471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7318828 0.6497457 0.5303919 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 338.4663242477 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000002 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.215594495195E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.001036158 -0.004305327 0.001397200 2 6 -0.005601925 0.006263636 -0.001199881 3 6 0.001933199 0.003484940 -0.002230422 4 6 0.000112585 0.000700789 0.000164582 5 6 -0.001174869 -0.000493926 -0.000105196 6 6 -0.000357271 0.002723664 0.003364893 7 6 0.013286118 0.023501117 0.023566681 8 6 0.009976480 -0.018398154 -0.006646951 9 1 -0.001200250 0.000692664 0.000128074 10 1 -0.000065609 -0.000599870 0.000154869 11 1 -0.000599066 -0.000046462 -0.000151428 12 1 -0.000469342 0.000412549 -0.000096250 13 1 0.000086684 -0.001493916 -0.005122760 14 16 -0.026877782 -0.026070116 -0.023507799 15 1 -0.004175308 -0.003005867 -0.005044664 16 8 0.000220506 -0.001322635 0.001183951 17 8 0.014278241 0.014944588 0.010811800 18 1 -0.000322162 0.003090807 0.005852972 19 1 -0.000086387 -0.000078481 -0.002519670 ------------------------------------------------------------------- Cartesian Forces: Max 0.026877782 RMS 0.008922369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013810257 RMS 0.002118272 Search for a local minimum. Step number 20 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 19 20 DE= -1.33D-04 DEPred=-1.35D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 5.0454D+00 2.0155D+00 Trust test= 9.90D-01 RLast= 6.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00872 0.01009 0.01660 0.01883 Eigenvalues --- 0.02085 0.02128 0.02134 0.02189 0.02231 Eigenvalues --- 0.02241 0.02884 0.03778 0.04687 0.06816 Eigenvalues --- 0.07774 0.09323 0.09713 0.11937 0.13125 Eigenvalues --- 0.15968 0.15989 0.16001 0.16022 0.16890 Eigenvalues --- 0.20033 0.21904 0.22216 0.23326 0.24022 Eigenvalues --- 0.25914 0.27955 0.31832 0.33358 0.33649 Eigenvalues --- 0.33671 0.33813 0.33954 0.35808 0.37862 Eigenvalues --- 0.41499 0.43020 0.44508 0.45586 0.47018 Eigenvalues --- 0.48903 0.50277 0.67898 1.04745 1.39471 Eigenvalues --- 14.17645 RFO step: Lambda=-7.93764512D-03 EMin= 2.63468678D-06 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06760030 RMS(Int)= 0.09442351 Iteration 2 RMS(Cart)= 0.00567308 RMS(Int)= 0.06173968 Iteration 3 RMS(Cart)= 0.00146229 RMS(Int)= 0.03151619 Iteration 4 RMS(Cart)= 0.00054254 RMS(Int)= 0.00441377 New curvilinear step failed, DQL= 7.57D-02 SP=-4.77D-01. ITry= 1 IFail=1 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04984861 RMS(Int)= 0.09534547 Iteration 2 RMS(Cart)= 0.01224550 RMS(Int)= 0.06177160 Iteration 3 RMS(Cart)= 0.00127661 RMS(Int)= 0.03164365 Iteration 4 RMS(Cart)= 0.00068195 RMS(Int)= 0.00481762 Iteration 5 RMS(Cart)= 0.00398857 RMS(Int)= 0.00221479 Iteration 6 RMS(Cart)= 0.00237180 RMS(Int)= 0.00114160 Iteration 7 RMS(Cart)= 0.00043297 RMS(Int)= 0.00083322 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00082154 ITry= 2 IFail=0 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00094 0.00006 0.00214 0.00162 2.68350 R2 2.62035 0.00270 0.00022 0.01436 0.01316 2.63352 R3 2.80324 -0.00355 -0.00052 -0.03421 -0.03159 2.77166 R4 2.61976 0.00437 0.00035 0.02860 0.02614 2.64590 R5 2.75153 0.01381 0.00140 0.05997 0.05540 2.80692 R6 2.65585 0.00101 0.00004 0.00614 0.00555 2.66140 R7 2.05953 -0.00121 -0.00015 -0.00979 -0.00896 2.05057 R8 2.63325 0.00051 -0.00005 0.00089 0.00069 2.63395 R9 2.05967 -0.00055 -0.00008 -0.00408 -0.00375 2.05592 R10 2.66133 -0.00176 -0.00015 -0.01373 -0.01256 2.64877 R11 2.05753 0.00025 0.00004 0.00058 0.00056 2.05809 R12 2.05386 0.00047 0.00007 0.00135 0.00129 2.05515 R13 2.06622 0.00275 0.00031 0.00876 0.00819 2.07441 R14 3.50498 0.00611 0.00118 0.01815 0.01771 3.52269 R15 2.12134 -0.00360 -0.00141 -0.05487 -0.05079 2.07055 R16 3.44760 0.00063 0.00077 0.03840 0.03568 3.48328 R17 2.09178 0.00094 0.00021 0.00353 0.00339 2.09517 R18 2.10473 0.00246 0.00013 0.03169 0.02865 2.13339 R19 2.79808 0.00070 -0.00046 -0.06978 -0.06326 2.73482 R20 2.78518 -0.00159 -0.00032 -0.00497 -0.00480 2.78038 A1 2.09090 0.00130 0.00025 0.01447 0.01341 2.10431 A2 1.96179 0.00099 0.00053 0.02147 0.01937 1.98116 A3 2.22588 -0.00224 -0.00070 -0.03285 -0.03033 2.19555 A4 2.11277 -0.00278 -0.00050 -0.02863 -0.02624 2.08653 A5 1.96021 0.00038 0.00064 0.02833 0.02554 1.98575 A6 2.20452 0.00244 -0.00005 0.00395 0.00357 2.20809 A7 2.07066 0.00056 0.00029 0.01158 0.01066 2.08132 A8 2.10573 0.00043 0.00001 0.00174 0.00147 2.10720 A9 2.10640 -0.00098 -0.00028 -0.01261 -0.01174 2.09465 A10 2.10092 0.00080 0.00008 0.00532 0.00478 2.10570 A11 2.08806 -0.00064 -0.00011 -0.00358 -0.00331 2.08474 A12 2.09405 -0.00015 0.00004 -0.00157 -0.00135 2.09270 A13 2.10948 -0.00033 -0.00017 -0.00848 -0.00788 2.10160 A14 2.08892 0.00073 0.00023 0.00948 0.00879 2.09771 A15 2.08469 -0.00039 -0.00005 -0.00090 -0.00083 2.08386 A16 2.07541 0.00049 0.00015 0.00778 0.00705 2.08246 A17 2.10637 0.00017 0.00002 0.00116 0.00094 2.10731 A18 2.10107 -0.00065 -0.00014 -0.00822 -0.00765 2.09342 A19 2.03686 -0.00030 -0.00067 -0.00384 -0.00725 2.02961 A20 1.93506 0.00122 -0.00004 -0.00135 -0.00324 1.93183 A21 1.84775 0.00205 0.00316 0.11462 0.10599 1.95374 A22 1.96149 -0.00224 -0.00275 -0.08201 -0.07734 1.88415 A23 1.80265 -0.00048 0.00045 -0.02608 -0.02366 1.77899 A24 1.86271 -0.00005 0.00051 0.01491 0.01164 1.87436 A25 1.95719 -0.00322 -0.00062 -0.04162 -0.03954 1.91765 A26 2.06168 -0.00139 -0.00127 -0.01184 -0.01520 2.04648 A27 1.90854 0.00065 0.00106 0.04183 0.03916 1.94770 A28 1.92091 0.00330 -0.00165 -0.03963 -0.03968 1.88123 A29 1.87961 -0.00005 0.00079 0.01033 0.01144 1.89105 A30 1.71357 0.00137 0.00238 0.05993 0.05649 1.77006 A31 1.55111 0.00119 0.00031 0.02335 0.02219 1.57330 A32 1.45118 -0.00041 0.00021 -0.00922 -0.00592 1.44526 A33 3.14159 0.00145 0.00067 -0.00430 -0.00241 3.13918 A34 2.89089 0.00060 -0.00079 -0.02146 -0.01966 2.87122 A35 1.59048 -0.00227 -0.00094 -0.02014 -0.02180 1.56868 A36 1.69041 0.00127 0.00036 0.00668 0.00611 1.69652 D1 0.12488 -0.00048 -0.00112 -0.02367 -0.02245 0.10243 D2 -2.90920 -0.00109 -0.00192 -0.05848 -0.05446 -2.96365 D3 -2.92122 -0.00085 -0.00184 -0.05349 -0.05126 -2.97247 D4 0.32789 -0.00146 -0.00264 -0.08830 -0.08326 0.24463 D5 -0.08015 0.00018 0.00079 0.01625 0.01556 -0.06460 D6 3.08944 -0.00021 -0.00019 -0.01296 -0.01184 3.07759 D7 2.95004 0.00085 0.00171 0.05489 0.05155 3.00159 D8 -0.16355 0.00047 0.00074 0.02567 0.02414 -0.13941 D9 -2.44356 0.00292 0.00699 0.19203 0.18066 -2.26290 D10 -0.16777 0.00059 0.00231 0.06785 0.06284 -0.10494 D11 1.84594 0.00229 0.00465 0.14859 0.13955 1.98550 D12 0.80256 0.00225 0.00612 0.15585 0.14693 0.94949 D13 3.07835 -0.00007 0.00145 0.03167 0.02911 3.10746 D14 -1.19112 0.00162 0.00379 0.11241 0.10582 -1.08529 D15 -0.07663 0.00036 0.00075 0.01596 0.01529 -0.06134 D16 3.09491 -0.00001 -0.00013 -0.01082 -0.00986 3.08505 D17 2.94146 0.00086 0.00171 0.05708 0.05279 2.99425 D18 -0.17019 0.00049 0.00082 0.03030 0.02765 -0.14254 D19 -0.34666 0.00194 0.00203 0.08336 0.07669 -0.26997 D20 -2.60852 0.00168 0.00638 0.19686 0.18350 -2.42503 D21 1.73697 0.00028 0.00333 0.09778 0.09103 1.82800 D22 2.90926 0.00168 0.00120 0.04864 0.04411 2.95337 D23 0.64740 0.00142 0.00555 0.16214 0.15091 0.79831 D24 -1.29029 0.00003 0.00251 0.06306 0.05844 -1.23185 D25 -0.01312 -0.00003 -0.00009 -0.00250 -0.00260 -0.01571 D26 -3.13571 -0.00019 -0.00050 -0.01288 -0.01220 3.13528 D27 3.09851 0.00036 0.00079 0.02455 0.02259 3.12111 D28 -0.02408 0.00020 0.00039 0.01417 0.01299 -0.01109 D29 0.05623 -0.00003 -0.00018 -0.00214 -0.00220 0.05402 D30 -3.09993 0.00006 0.00012 0.00631 0.00593 -3.09401 D31 -3.10443 0.00013 0.00023 0.00826 0.00742 -3.09701 D32 0.02259 0.00021 0.00053 0.01671 0.01555 0.03815 D33 -0.00841 -0.00011 -0.00019 -0.00562 -0.00500 -0.01340 D34 3.10527 0.00029 0.00079 0.02365 0.02232 3.12760 D35 -3.13547 -0.00020 -0.00048 -0.01414 -0.01314 3.13457 D36 -0.02179 0.00019 0.00049 0.01514 0.01417 -0.00761 D37 -0.02309 -0.00029 -0.00104 -0.02167 -0.01945 -0.04254 D38 -2.95581 -0.00050 0.00026 0.01379 0.01308 -2.94273 D39 2.39020 0.00145 -0.77320 0.08064 -0.70078 1.68942 D40 2.29160 -0.00161 -0.00450 -0.10187 -0.09463 2.19697 D41 -0.64111 -0.00181 -0.00319 -0.06641 -0.06210 -0.70322 D42 -1.57829 0.00013 -0.77666 0.00044 -0.77596 -2.35426 D43 -2.02747 -0.00332 -0.00504 -0.16509 -0.15251 -2.17998 D44 1.32299 -0.00352 -0.00374 -0.12963 -0.11998 1.20302 D45 0.38582 -0.00158 -0.77720 -0.06278 -0.83384 -0.44802 D46 0.20410 -0.00137 -0.00060 -0.03711 -0.03389 0.17021 D47 1.18295 0.00062 0.00399 0.08544 0.08034 1.26330 D48 -2.93750 -0.00234 -0.00082 -0.03425 -0.03151 -2.96900 D49 2.53688 -0.00319 -0.00445 -0.12696 -0.11773 2.41915 D50 -2.76745 -0.00119 0.00014 -0.00441 -0.00350 -2.77095 D51 -0.60471 -0.00415 -0.00468 -0.12410 -0.11535 -0.72006 D52 -1.89641 -0.00020 -0.00206 -0.07044 -0.06537 -1.96179 D53 -0.91756 0.00180 0.00253 0.05211 0.04886 -0.86870 D54 1.24518 -0.00116 -0.00228 -0.06758 -0.06299 1.18219 Item Value Threshold Converged? Maximum Force 0.013810 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.240395 0.001800 NO RMS Displacement 0.066461 0.001200 NO Predicted change in Energy=-5.309376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.987789 -1.352170 0.037186 2 6 0 -2.579005 -1.351286 -0.141313 3 6 0 -1.881203 -0.137575 -0.121370 4 6 0 -2.599803 1.067443 0.001110 5 6 0 -3.991201 1.059783 0.082963 6 6 0 -4.693761 -0.152809 0.109630 7 6 0 -4.553813 -2.693077 0.218254 8 6 0 -2.011990 -2.692009 -0.436695 9 1 0 -0.799368 -0.118480 -0.203462 10 1 0 -2.060398 2.012002 0.022905 11 1 0 -4.542055 1.997971 0.132854 12 1 0 -5.778558 -0.150092 0.186765 13 1 0 -5.410393 -2.949273 -0.418651 14 16 0 -3.245618 -3.998485 -0.025677 15 1 0 -4.969589 -2.829738 1.222737 16 8 0 -4.388835 -4.885866 -0.023160 17 8 0 -2.212599 -5.028975 -0.214692 18 1 0 -1.057100 -2.959878 0.058973 19 1 0 -1.734816 -2.795074 -1.526215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420047 0.000000 3 C 2.436819 1.400151 0.000000 4 C 2.789683 2.423008 1.408352 0.000000 5 C 2.412389 2.803186 2.434648 1.393824 0.000000 6 C 1.393596 2.443668 2.822070 2.425995 1.401671 7 C 1.466697 2.414447 3.713325 4.243444 3.797209 8 C 2.433827 1.485360 2.577144 3.830232 4.273554 9 H 3.427234 2.165821 1.085113 2.165602 3.414402 10 H 3.877202 3.406997 2.161852 1.087945 2.153678 11 H 3.397028 3.891818 3.421303 2.157679 1.089094 12 H 2.161993 3.433313 3.909537 3.409008 2.160837 13 H 2.186853 3.263010 4.522080 4.920327 4.282319 14 S 2.749138 2.732290 4.096024 5.106997 5.114076 15 H 2.133699 3.124314 4.311902 4.721893 4.169496 16 O 3.556893 3.972744 5.370674 6.216358 5.959876 17 O 4.090678 3.696625 4.903502 6.112513 6.350197 18 H 3.342775 2.223484 2.945686 4.313073 4.976665 19 H 3.098723 2.171436 3.009539 4.242636 4.747699 6 7 8 9 10 6 C 0.000000 7 C 2.546438 0.000000 8 C 3.733350 2.624847 0.000000 9 H 3.907109 4.571898 2.854453 0.000000 10 H 3.410063 5.328513 4.726658 2.486039 0.000000 11 H 2.156248 4.691840 5.359246 4.312792 2.484131 12 H 1.087539 2.822722 4.586619 4.994557 4.304209 13 H 2.934766 1.097732 3.408175 5.414910 6.002640 14 S 4.111527 1.864127 1.843272 4.590227 6.126423 15 H 2.912222 1.095687 3.394123 5.174524 5.774550 16 O 4.744728 2.212198 3.260891 5.970322 7.280407 17 O 5.480725 3.335438 2.356044 5.109825 7.046629 18 H 4.594291 3.510493 1.108718 2.865107 5.072228 19 H 4.291027 3.316673 1.128939 3.128721 5.061003 11 12 13 14 15 11 H 0.000000 12 H 2.479117 0.000000 13 H 5.053057 2.887470 0.000000 14 S 6.137049 4.612054 2.437525 0.000000 15 H 4.967635 2.984655 1.703746 2.428288 0.000000 16 O 6.887309 4.939934 2.224947 1.447203 2.473297 17 O 7.411149 6.056462 3.820033 1.471314 3.808391 18 H 6.060580 5.495761 4.379430 2.423940 4.083976 19 H 5.797101 5.126605 3.841919 2.445881 4.245197 16 17 18 19 16 O 0.000000 17 O 2.189331 0.000000 18 H 3.849239 2.385631 0.000000 19 H 3.697892 2.634139 1.731843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798088 0.701665 0.029786 2 6 0 -0.784197 -0.718169 0.009408 3 6 0 -1.992685 -1.419297 -0.082223 4 6 0 -3.205606 -0.703577 -0.077376 5 6 0 -3.210415 0.685612 0.036098 6 6 0 -2.004131 1.397951 0.082277 7 6 0 0.534045 1.301759 -0.098707 8 6 0 0.567123 -1.306501 0.194055 9 1 0 -2.001665 -2.502133 -0.151908 10 1 0 -4.146269 -1.244730 -0.154388 11 1 0 -4.153667 1.227956 0.083674 12 1 0 -2.016866 2.482793 0.157747 13 1 0 0.797955 2.063652 0.646199 14 16 0 1.854563 -0.013633 -0.067941 15 1 0 0.644895 1.855229 -1.037809 16 8 0 2.732906 1.128160 0.070693 17 8 0 2.896904 -1.051833 -0.047209 18 1 0 0.831058 -2.179856 -0.435902 19 1 0 0.696786 -1.732050 1.231648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7206768 0.6497600 0.5293274 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 338.2958783603 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004199 -0.000212 -0.001711 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190092345557E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 0.005584092 0.003080514 0.001649802 2 6 0.003592845 0.001989067 -0.005260448 3 6 -0.006294005 -0.003676995 -0.000570262 4 6 0.003627663 -0.004496860 -0.000275576 5 6 -0.000266366 0.000252007 -0.000271954 6 6 0.000517080 -0.001084455 0.000798935 7 6 0.013643855 0.009545617 0.010776979 8 6 -0.005679643 0.000017388 -0.002443357 9 1 0.000733678 -0.000450621 -0.000791344 10 1 0.000536044 0.000203793 -0.000268919 11 1 0.000252122 0.000273025 0.000235267 12 1 -0.000197423 -0.000815561 0.000753929 13 1 -0.002506341 0.001888365 -0.005021195 14 16 -0.000317790 -0.006010162 -0.028675577 15 1 -0.004609046 0.001396820 0.005471296 16 8 -0.024048584 -0.020455189 0.000712574 17 8 0.019590002 0.009983042 0.013151000 18 1 -0.001474928 0.005717481 0.000686040 19 1 -0.002683257 0.002642725 0.009342809 ------------------------------------------------------------------- Cartesian Forces: Max 0.028675577 RMS 0.007665327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031540903 RMS 0.004664112 Search for a local minimum. Step number 21 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 20 21 DE= -2.55D-03 DEPred=-5.31D-03 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.46D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00925 0.01351 0.01652 0.01959 Eigenvalues --- 0.02085 0.02129 0.02134 0.02188 0.02240 Eigenvalues --- 0.02244 0.02943 0.04055 0.04761 0.07102 Eigenvalues --- 0.07812 0.09114 0.09666 0.11653 0.12770 Eigenvalues --- 0.15984 0.15992 0.16001 0.16030 0.16851 Eigenvalues --- 0.21260 0.21988 0.22561 0.23517 0.24420 Eigenvalues --- 0.26561 0.27927 0.32486 0.33369 0.33652 Eigenvalues --- 0.33700 0.33813 0.33915 0.35780 0.41126 Eigenvalues --- 0.42388 0.43289 0.45263 0.45740 0.48897 Eigenvalues --- 0.49876 0.52661 0.71106 1.05599 1.39887 Eigenvalues --- 6.76749 RFO step: Lambda=-3.25582142D-03 EMin= 2.76406559D-06 Quartic linear search produced a step of -0.23913. Iteration 1 RMS(Cart)= 0.03090373 RMS(Int)= 0.00840979 Iteration 2 RMS(Cart)= 0.00051189 RMS(Int)= 0.00023094 Iteration 3 RMS(Cart)= 0.00001760 RMS(Int)= 0.00023036 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68350 -0.00462 -0.00039 -0.00830 -0.00873 2.67477 R2 2.63352 -0.00155 -0.00315 0.00075 -0.00244 2.63108 R3 2.77166 0.00413 0.00755 0.00445 0.01206 2.78371 R4 2.64590 -0.00866 -0.00625 -0.00750 -0.01379 2.63211 R5 2.80692 -0.01052 -0.01325 0.00192 -0.01135 2.79557 R6 2.66140 -0.00553 -0.00133 -0.00691 -0.00819 2.65321 R7 2.05057 0.00078 0.00214 -0.00027 0.00187 2.05244 R8 2.63395 0.00093 -0.00017 0.00104 0.00095 2.63489 R9 2.05592 0.00044 0.00090 -0.00020 0.00070 2.05662 R10 2.64877 0.00111 0.00300 0.00083 0.00387 2.65265 R11 2.05809 0.00012 -0.00013 0.00035 0.00021 2.05830 R12 2.05515 0.00025 -0.00031 0.00086 0.00055 2.05570 R13 2.07441 0.00443 -0.00196 0.01049 0.00853 2.08295 R14 3.52269 0.00709 -0.00423 0.02001 0.01579 3.53848 R15 2.07055 0.00659 0.01214 -0.00341 0.00873 2.07928 R16 3.48328 -0.00338 -0.00853 -0.00229 -0.01088 3.47240 R17 2.09517 -0.00234 -0.00081 -0.00304 -0.00385 2.09132 R18 2.13339 -0.00992 -0.00685 -0.02443 -0.03128 2.10210 R19 2.73482 0.03154 0.01513 0.02909 0.04421 2.77903 R20 2.78038 0.00507 0.00115 -0.00589 -0.00474 2.77564 A1 2.10431 -0.00120 -0.00321 -0.00237 -0.00565 2.09866 A2 1.98116 0.00039 -0.00463 0.00751 0.00279 1.98395 A3 2.19555 0.00086 0.00725 -0.00455 0.00296 2.19851 A4 2.08653 0.00334 0.00628 0.00561 0.01184 2.09837 A5 1.98575 0.00164 -0.00611 0.00511 -0.00109 1.98466 A6 2.20809 -0.00486 -0.00085 -0.00942 -0.01007 2.19801 A7 2.08132 0.00075 -0.00255 0.00158 -0.00107 2.08025 A8 2.10720 -0.00090 -0.00035 0.00006 -0.00021 2.10699 A9 2.09465 0.00015 0.00281 -0.00160 0.00129 2.09595 A10 2.10570 -0.00069 -0.00114 -0.00113 -0.00228 2.10342 A11 2.08474 -0.00005 0.00079 -0.00246 -0.00166 2.08308 A12 2.09270 0.00074 0.00032 0.00365 0.00398 2.09668 A13 2.10160 -0.00085 0.00188 -0.00112 0.00074 2.10234 A14 2.09771 0.00007 -0.00210 0.00146 -0.00063 2.09708 A15 2.08386 0.00078 0.00020 -0.00031 -0.00010 2.08376 A16 2.08246 -0.00131 -0.00169 0.00051 -0.00130 2.08116 A17 2.10731 -0.00017 -0.00023 -0.00117 -0.00130 2.10601 A18 2.09342 0.00148 0.00183 0.00067 0.00259 2.09601 A19 2.02961 -0.00231 0.00173 -0.01974 -0.01727 2.01234 A20 1.93183 -0.00336 0.00077 -0.00349 -0.00250 1.92933 A21 1.95374 0.00091 -0.02534 0.00955 -0.01569 1.93805 A22 1.88415 0.00244 0.01849 -0.02405 -0.00542 1.87873 A23 1.77899 -0.00015 0.00566 0.01912 0.02479 1.80378 A24 1.87436 0.00326 -0.00278 0.02256 0.02036 1.89472 A25 1.91765 0.00468 0.00946 0.00789 0.01757 1.93522 A26 2.04648 -0.00722 0.00363 -0.03651 -0.03207 2.01441 A27 1.94770 -0.00007 -0.00937 0.00481 -0.00473 1.94297 A28 1.88123 0.00353 0.00949 -0.00583 0.00452 1.88575 A29 1.89105 -0.00235 -0.00274 0.00555 0.00240 1.89345 A30 1.77006 0.00129 -0.01351 0.02706 0.01334 1.78340 A31 1.57330 -0.00230 -0.00531 -0.00269 -0.00821 1.56509 A32 1.44526 0.00395 0.00141 -0.00501 -0.00408 1.44118 A33 3.13918 -0.01450 0.00058 -0.00107 -0.00056 3.13862 A34 2.87122 0.00134 0.00470 -0.00506 -0.00070 2.87053 A35 1.56868 0.00463 0.00521 0.00288 0.00878 1.57747 A36 1.69652 -0.00279 -0.00146 0.00509 0.00361 1.70013 D1 0.10243 -0.00045 0.00537 -0.03744 -0.03200 0.07043 D2 -2.96365 -0.00184 0.01302 -0.05435 -0.04133 -3.00499 D3 -2.97247 -0.00121 0.01226 -0.04629 -0.03363 -3.00610 D4 0.24463 -0.00260 0.01991 -0.06319 -0.04296 0.20167 D5 -0.06460 0.00056 -0.00372 0.02658 0.02268 -0.04191 D6 3.07759 0.00041 0.00283 0.01595 0.01871 3.09630 D7 3.00159 0.00138 -0.01233 0.03709 0.02446 3.02604 D8 -0.13941 0.00124 -0.00577 0.02645 0.02048 -0.11893 D9 -2.26290 0.00118 -0.04320 0.09763 0.05422 -2.20869 D10 -0.10494 -0.00014 -0.01503 0.04648 0.03170 -0.07323 D11 1.98550 0.00231 -0.03337 0.07904 0.04533 2.03083 D12 0.94949 0.00047 -0.03513 0.08810 0.05287 1.00236 D13 3.10746 -0.00085 -0.00696 0.03695 0.03035 3.13781 D14 -1.08529 0.00159 -0.02531 0.06951 0.04398 -1.04132 D15 -0.06134 0.00007 -0.00366 0.02241 0.01869 -0.04266 D16 3.08505 -0.00008 0.00236 0.01258 0.01497 3.10003 D17 2.99425 0.00202 -0.01262 0.04247 0.02984 3.02409 D18 -0.14254 0.00187 -0.00661 0.03263 0.02613 -0.11641 D19 -0.26997 0.00374 -0.01834 0.04953 0.03140 -0.23857 D20 -2.42503 0.00050 -0.04388 0.07899 0.03527 -2.38976 D21 1.82800 0.00387 -0.02177 0.06491 0.04316 1.87116 D22 2.95337 0.00179 -0.01055 0.03040 0.02028 2.97365 D23 0.79831 -0.00145 -0.03609 0.05986 0.02415 0.82246 D24 -1.23185 0.00192 -0.01398 0.04577 0.03204 -1.19981 D25 -0.01571 0.00024 0.00062 0.00252 0.00330 -0.01242 D26 3.13528 0.00001 0.00292 -0.00542 -0.00240 3.13287 D27 3.12111 0.00039 -0.00540 0.01229 0.00698 3.12809 D28 -0.01109 0.00016 -0.00311 0.00434 0.00128 -0.00981 D29 0.05402 -0.00043 0.00053 -0.01384 -0.01324 0.04078 D30 -3.09401 -0.00031 -0.00142 -0.00820 -0.00969 -3.10370 D31 -3.09701 -0.00020 -0.00177 -0.00589 -0.00752 -3.10453 D32 0.03815 -0.00008 -0.00372 -0.00025 -0.00398 0.03417 D33 -0.01340 0.00008 0.00119 -0.00081 0.00024 -0.01316 D34 3.12760 0.00022 -0.00534 0.00974 0.00419 3.13179 D35 3.13457 -0.00004 0.00314 -0.00641 -0.00327 3.13130 D36 -0.00761 0.00010 -0.00339 0.00414 0.00068 -0.00694 D37 -0.04254 0.00255 0.00465 -0.01454 -0.01021 -0.05275 D38 -2.94273 0.00183 -0.00313 -0.01275 -0.01611 -2.95883 D39 1.68942 0.00153 0.16758 -0.00958 0.15798 1.84740 D40 2.19697 -0.00101 0.02263 -0.06009 -0.03784 2.15913 D41 -0.70322 -0.00172 0.01485 -0.05830 -0.04374 -0.74696 D42 -2.35426 -0.00203 0.18556 -0.05513 0.13035 -2.22391 D43 -2.17998 0.00138 0.03647 -0.03875 -0.00249 -2.18248 D44 1.20302 0.00067 0.02869 -0.03696 -0.00839 1.19462 D45 -0.44802 0.00036 0.19940 -0.03379 0.16570 -0.28233 D46 0.17021 -0.00351 0.00810 -0.01888 -0.01079 0.15942 D47 1.26330 0.00119 -0.01921 -0.04135 -0.06046 1.20284 D48 -2.96900 0.01081 0.00753 -0.01783 -0.01036 -2.97936 D49 2.41915 -0.00687 0.02815 -0.06409 -0.03612 2.38303 D50 -2.77095 -0.00218 0.00084 -0.08656 -0.08579 -2.85674 D51 -0.72006 0.00745 0.02758 -0.06304 -0.03569 -0.75575 D52 -1.96179 -0.00482 0.01563 -0.03322 -0.01755 -1.97934 D53 -0.86870 -0.00013 -0.01168 -0.05569 -0.06722 -0.93591 D54 1.18219 0.00949 0.01506 -0.03217 -0.01712 1.16507 Item Value Threshold Converged? Maximum Force 0.031541 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.118955 0.001800 NO RMS Displacement 0.030887 0.001200 NO Predicted change in Energy=-2.073818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991775 -1.352512 0.040597 2 6 0 -2.589222 -1.346142 -0.149766 3 6 0 -1.887619 -0.142907 -0.154103 4 6 0 -2.594743 1.062546 -0.019489 5 6 0 -3.983744 1.058819 0.102190 6 6 0 -4.691324 -0.152897 0.140975 7 6 0 -4.560841 -2.701818 0.200270 8 6 0 -2.019346 -2.684449 -0.419315 9 1 0 -0.806854 -0.131190 -0.261010 10 1 0 -2.048409 2.003780 -0.014312 11 1 0 -4.529488 1.998941 0.170788 12 1 0 -5.774142 -0.149117 0.245226 13 1 0 -5.391624 -2.946364 -0.481599 14 16 0 -3.236000 -4.005038 -0.029105 15 1 0 -5.006257 -2.827138 1.198558 16 8 0 -4.395367 -4.909754 -0.033530 17 8 0 -2.196746 -5.028020 -0.204723 18 1 0 -1.078386 -2.916449 0.115020 19 1 0 -1.716010 -2.787881 -1.484533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415428 0.000000 3 C 2.434857 1.392853 0.000000 4 C 2.790665 2.412214 1.404016 0.000000 5 C 2.412131 2.791417 2.429726 1.394325 0.000000 6 C 1.392308 2.434584 2.819208 2.428724 1.403720 7 C 1.473078 2.418195 3.717489 4.252561 3.805923 8 C 2.424057 1.479352 2.558736 3.811943 4.259446 9 H 3.424372 2.159935 1.086103 2.163304 3.411842 10 H 3.878709 3.395998 2.157234 1.088315 2.156860 11 H 3.396811 3.880331 3.416510 2.157841 1.089207 12 H 2.160292 3.425289 3.906989 3.412737 2.164507 13 H 2.184634 3.244115 4.499409 4.909933 4.285373 14 S 2.758976 2.739089 4.092653 5.108004 5.120449 15 H 2.131800 3.139011 4.331362 4.735893 4.165119 16 O 3.580831 3.996874 5.387594 6.237852 5.984289 17 O 4.097764 3.703145 4.895146 6.106366 6.351155 18 H 3.307458 2.195131 2.901693 4.260262 4.923822 19 H 3.092800 2.150049 2.965701 4.212399 4.738924 6 7 8 9 10 6 C 0.000000 7 C 2.552948 0.000000 8 C 3.723191 2.615986 0.000000 9 H 3.905275 4.573110 2.830960 0.000000 10 H 3.414728 5.338634 4.705780 2.482019 0.000000 11 H 2.158121 4.700957 5.346324 4.310674 2.487978 12 H 1.087831 2.826731 4.579085 4.993050 4.310847 13 H 2.946434 1.102247 3.383007 5.384606 5.991608 14 S 4.121393 1.872484 1.837515 4.578343 6.125070 15 H 2.892963 1.100309 3.399928 5.199372 5.792900 16 O 4.769248 2.226437 3.278153 5.980288 7.301063 17 O 5.487190 3.341284 2.360052 5.090572 7.035942 18 H 4.548760 3.490104 1.106681 2.823614 5.016605 19 H 4.293938 3.307420 1.112385 3.062937 5.023152 11 12 13 14 15 11 H 0.000000 12 H 2.483718 0.000000 13 H 5.062107 2.915336 0.000000 14 S 6.144984 4.624451 2.443821 0.000000 15 H 4.957284 2.944536 1.727904 2.455283 0.000000 16 O 6.913017 4.964110 2.246819 1.470600 2.495700 17 O 7.413560 6.066623 3.823245 1.468803 3.834897 18 H 6.006186 5.452082 4.354408 2.420970 4.075562 19 H 5.793911 5.140386 3.813283 2.431071 4.245732 16 17 18 19 16 O 0.000000 17 O 2.208444 0.000000 18 H 3.872686 2.410747 0.000000 19 H 3.713045 2.624356 1.726749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800961 0.707683 0.028584 2 6 0 -0.792938 -0.707666 0.015975 3 6 0 -1.990678 -1.415083 -0.054886 4 6 0 -3.203918 -0.708492 -0.061202 5 6 0 -3.212946 0.683582 0.017477 6 6 0 -2.007544 1.401935 0.054932 7 6 0 0.540284 1.307690 -0.076344 8 6 0 0.555153 -1.296375 0.172671 9 1 0 -1.992194 -2.500082 -0.103818 10 1 0 -4.141063 -1.258173 -0.124755 11 1 0 -4.158285 1.223759 0.047731 12 1 0 -2.021476 2.488424 0.107115 13 1 0 0.794046 2.034766 0.712272 14 16 0 1.857847 -0.022775 -0.066901 15 1 0 0.639981 1.892732 -1.002879 16 8 0 2.754042 1.133319 0.084575 17 8 0 2.891984 -1.065815 -0.063776 18 1 0 0.781906 -2.148676 -0.495842 19 1 0 0.684618 -1.748022 1.180963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7178987 0.6484051 0.5279955 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 338.1537859064 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 0.000004 0.000774 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162715996980E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0005 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 0.001492454 -0.000445828 0.002647725 2 6 0.000612632 -0.001898410 -0.004434189 3 6 -0.000752962 -0.000231945 -0.000121377 4 6 0.001347839 -0.000716764 0.000315019 5 6 -0.001300965 -0.000500505 -0.000270058 6 6 0.000026239 0.001126987 0.000266271 7 6 0.014206879 0.011569281 0.010149018 8 6 -0.003085494 -0.002657709 0.001680092 9 1 0.000767383 -0.000224714 -0.000712003 10 1 -0.000003234 0.000451372 -0.000316065 11 1 0.000230100 0.000092356 0.000276307 12 1 -0.000016264 -0.000393025 0.000599500 13 1 -0.000659179 0.001473731 -0.002021199 14 16 -0.020860469 -0.014314684 -0.025112484 15 1 -0.003365700 -0.000582010 0.001780369 16 8 -0.005515782 -0.007419775 0.000117140 17 8 0.016626465 0.010336616 0.012986652 18 1 0.000453937 0.003348509 0.000735267 19 1 -0.000203879 0.000986514 0.001434016 ------------------------------------------------------------------- Cartesian Forces: Max 0.025112484 RMS 0.006548589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010969424 RMS 0.002255267 Search for a local minimum. Step number 22 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 21 22 DE= -2.74D-03 DEPred=-2.07D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D+00 1.0727D+00 Trust test= 1.32D+00 RLast= 3.58D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00815 0.01322 0.01652 0.01970 Eigenvalues --- 0.02085 0.02129 0.02134 0.02188 0.02224 Eigenvalues --- 0.02240 0.02931 0.04183 0.04760 0.07138 Eigenvalues --- 0.07811 0.08745 0.09678 0.11553 0.12680 Eigenvalues --- 0.15965 0.15994 0.16005 0.16041 0.16224 Eigenvalues --- 0.20893 0.21969 0.22474 0.23653 0.24374 Eigenvalues --- 0.26095 0.27962 0.32459 0.33423 0.33651 Eigenvalues --- 0.33710 0.33818 0.33888 0.35806 0.40131 Eigenvalues --- 0.42507 0.43329 0.45147 0.45756 0.48584 Eigenvalues --- 0.49200 0.53701 0.66746 1.05746 1.39465 Eigenvalues --- 8.18617 RFO step: Lambda=-1.34397585D-03 EMin= 2.61928517D-06 Quartic linear search produced a step of 0.62568. Iteration 1 RMS(Cart)= 0.05694620 RMS(Int)= 0.00778812 Iteration 2 RMS(Cart)= 0.00181945 RMS(Int)= 0.00032471 Iteration 3 RMS(Cart)= 0.00004672 RMS(Int)= 0.00032271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67477 -0.00093 -0.00546 -0.00276 -0.00876 2.66601 R2 2.63108 0.00045 -0.00152 0.00306 0.00142 2.63250 R3 2.78371 0.00022 0.00754 -0.00312 0.00438 2.78809 R4 2.63211 -0.00056 -0.00863 0.00533 -0.00340 2.62871 R5 2.79557 -0.00375 -0.00710 0.00118 -0.00613 2.78944 R6 2.65321 -0.00047 -0.00513 0.00358 -0.00143 2.65178 R7 2.05244 0.00083 0.00117 0.00222 0.00339 2.05582 R8 2.63489 0.00104 0.00059 0.00170 0.00251 2.63740 R9 2.05662 0.00039 0.00044 0.00102 0.00145 2.05807 R10 2.65265 -0.00026 0.00242 -0.00237 0.00015 2.65279 R11 2.05830 -0.00002 0.00013 -0.00002 0.00012 2.05842 R12 2.05570 0.00007 0.00035 0.00031 0.00065 2.05636 R13 2.08295 0.00142 0.00534 0.00321 0.00854 2.09149 R14 3.53848 0.00273 0.00988 0.00342 0.01361 3.55209 R15 2.07928 0.00304 0.00547 -0.00253 0.00294 2.08222 R16 3.47240 -0.00176 -0.00681 -0.00019 -0.00686 3.46554 R17 2.09132 0.00004 -0.00241 0.00059 -0.00182 2.08951 R18 2.10210 -0.00152 -0.01957 0.01512 -0.00446 2.09764 R19 2.77903 0.00891 0.02766 -0.00319 0.02447 2.80350 R20 2.77564 0.00301 -0.00297 0.00001 -0.00295 2.77268 A1 2.09866 -0.00010 -0.00354 0.00150 -0.00208 2.09657 A2 1.98395 -0.00003 0.00174 0.00483 0.00539 1.98934 A3 2.19851 0.00017 0.00185 -0.00502 -0.00217 2.19635 A4 2.09837 0.00058 0.00741 -0.00141 0.00593 2.10430 A5 1.98466 0.00126 -0.00068 0.00810 0.00597 1.99063 A6 2.19801 -0.00176 -0.00630 -0.00488 -0.01026 2.18775 A7 2.08025 -0.00005 -0.00067 0.00048 -0.00056 2.07968 A8 2.10699 -0.00025 -0.00013 -0.00084 -0.00079 2.10620 A9 2.09595 0.00030 0.00081 0.00036 0.00135 2.09730 A10 2.10342 -0.00020 -0.00143 -0.00040 -0.00189 2.10153 A11 2.08308 0.00030 -0.00104 0.00244 0.00143 2.08451 A12 2.09668 -0.00010 0.00249 -0.00205 0.00047 2.09715 A13 2.10234 -0.00004 0.00046 -0.00039 -0.00002 2.10233 A14 2.09708 -0.00021 -0.00039 -0.00077 -0.00112 2.09596 A15 2.08376 0.00025 -0.00006 0.00116 0.00114 2.08490 A16 2.08116 -0.00017 -0.00081 0.00168 0.00045 2.08161 A17 2.10601 -0.00030 -0.00081 -0.00229 -0.00289 2.10312 A18 2.09601 0.00047 0.00162 0.00060 0.00244 2.09845 A19 2.01234 -0.00175 -0.01080 -0.00871 -0.01948 1.99286 A20 1.92933 -0.00129 -0.00156 -0.00148 -0.00424 1.92509 A21 1.93805 0.00144 -0.00982 0.02897 0.01929 1.95734 A22 1.87873 0.00125 -0.00339 -0.00845 -0.01183 1.86690 A23 1.80378 -0.00052 0.01551 -0.01755 -0.00203 1.80175 A24 1.89472 0.00109 0.01274 0.00655 0.01933 1.91405 A25 1.93522 0.00101 0.01099 -0.00044 0.00947 1.94469 A26 2.01441 -0.00428 -0.02006 -0.02159 -0.04137 1.97304 A27 1.94297 0.00090 -0.00296 -0.00067 -0.00342 1.93955 A28 1.88575 0.00353 0.00283 0.00902 0.01244 1.89819 A29 1.89345 -0.00138 0.00150 0.00411 0.00565 1.89910 A30 1.78340 0.00027 0.00835 0.01174 0.01961 1.80301 A31 1.56509 -0.00021 -0.00514 0.00310 -0.00216 1.56292 A32 1.44118 0.00181 -0.00255 0.00564 0.00314 1.44432 A33 3.13862 -0.01097 -0.00035 -0.00163 -0.00191 3.13671 A34 2.87053 0.00140 -0.00044 0.00106 0.00038 2.87091 A35 1.57747 0.00376 0.00550 -0.00264 0.00315 1.58062 A36 1.70013 -0.00284 0.00226 -0.00571 -0.00371 1.69642 D1 0.07043 -0.00016 -0.02002 -0.02438 -0.04421 0.02622 D2 -3.00499 -0.00153 -0.02586 -0.05200 -0.07800 -3.08298 D3 -3.00610 -0.00072 -0.02104 -0.04484 -0.06569 -3.07179 D4 0.20167 -0.00209 -0.02688 -0.07246 -0.09947 0.10219 D5 -0.04191 0.00023 0.01419 0.01570 0.02966 -0.01226 D6 3.09630 0.00023 0.01170 0.01626 0.02789 3.12419 D7 3.02604 0.00085 0.01530 0.03929 0.05417 3.08021 D8 -0.11893 0.00085 0.01281 0.03985 0.05240 -0.06653 D9 -2.20869 0.00066 0.03392 0.07101 0.10489 -2.10379 D10 -0.07323 0.00000 0.01984 0.05208 0.07210 -0.00113 D11 2.03083 0.00146 0.02836 0.07852 0.10687 2.13770 D12 1.00236 0.00007 0.03308 0.04885 0.08195 1.08430 D13 3.13781 -0.00058 0.01899 0.02993 0.04916 -3.09622 D14 -1.04132 0.00088 0.02751 0.05637 0.08393 -0.95739 D15 -0.04266 -0.00008 0.01169 0.01421 0.02581 -0.01685 D16 3.10003 -0.00008 0.00937 0.01511 0.02454 3.12457 D17 3.02409 0.00161 0.01867 0.04599 0.06439 3.08848 D18 -0.11641 0.00160 0.01635 0.04690 0.06313 -0.05328 D19 -0.23857 0.00324 0.01964 0.06018 0.08009 -0.15848 D20 -2.38976 0.00094 0.02207 0.06496 0.08728 -2.30248 D21 1.87116 0.00279 0.02700 0.06464 0.09147 1.96262 D22 2.97365 0.00167 0.01269 0.03050 0.04366 3.01731 D23 0.82246 -0.00063 0.01511 0.03528 0.05084 0.87331 D24 -1.19981 0.00122 0.02005 0.03496 0.05503 -1.14478 D25 -0.01242 0.00026 0.00206 0.00414 0.00632 -0.00609 D26 3.13287 0.00015 -0.00150 0.00493 0.00356 3.13643 D27 3.12809 0.00027 0.00437 0.00324 0.00758 3.13567 D28 -0.00981 0.00016 0.00080 0.00403 0.00481 -0.00500 D29 0.04078 -0.00024 -0.00828 -0.01266 -0.02082 0.01997 D30 -3.10370 -0.00028 -0.00606 -0.01222 -0.01831 -3.12201 D31 -3.10453 -0.00012 -0.00470 -0.01345 -0.01803 -3.12256 D32 0.03417 -0.00017 -0.00249 -0.01301 -0.01552 0.01865 D33 -0.01316 -0.00001 0.00015 0.00250 0.00256 -0.01060 D34 3.13179 -0.00002 0.00262 0.00195 0.00433 3.13612 D35 3.13130 0.00004 -0.00205 0.00207 0.00007 3.13137 D36 -0.00694 0.00003 0.00042 0.00151 0.00184 -0.00510 D37 -0.05275 0.00174 -0.00639 -0.01436 -0.02084 -0.07358 D38 -2.95883 0.00103 -0.01008 -0.01058 -0.02076 -2.97959 D39 1.84740 0.00124 0.09885 -0.03873 0.06005 1.90745 D40 2.15913 -0.00046 -0.02368 -0.03234 -0.05603 2.10309 D41 -0.74696 -0.00117 -0.02737 -0.02856 -0.05595 -0.80291 D42 -2.22391 -0.00096 0.08156 -0.05671 0.02485 -2.19905 D43 -2.18248 0.00006 -0.00156 -0.05362 -0.05514 -2.23762 D44 1.19462 -0.00065 -0.00525 -0.04984 -0.05506 1.13956 D45 -0.28233 -0.00044 0.10367 -0.07799 0.02574 -0.25658 D46 0.15942 -0.00279 -0.00675 -0.02465 -0.03128 0.12814 D47 1.20284 0.00116 -0.03783 0.01024 -0.02764 1.17521 D48 -2.97936 0.00759 -0.00648 -0.02308 -0.02962 -3.00898 D49 2.38303 -0.00498 -0.02260 -0.04602 -0.06858 2.31444 D50 -2.85674 -0.00103 -0.05368 -0.01113 -0.06493 -2.92167 D51 -0.75575 0.00540 -0.02233 -0.04445 -0.06692 -0.82267 D52 -1.97934 -0.00364 -0.01098 -0.02627 -0.03697 -2.01631 D53 -0.93591 0.00030 -0.04206 0.00862 -0.03332 -0.96924 D54 1.16507 0.00674 -0.01071 -0.02470 -0.03531 1.12976 Item Value Threshold Converged? Maximum Force 0.010969 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.220738 0.001800 NO RMS Displacement 0.057499 0.001200 NO Predicted change in Energy=-1.172426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990948 -1.352876 0.056424 2 6 0 -2.598416 -1.345076 -0.169680 3 6 0 -1.896156 -0.145240 -0.217225 4 6 0 -2.593590 1.061925 -0.057615 5 6 0 -3.975324 1.058823 0.138974 6 6 0 -4.682106 -0.152349 0.203544 7 6 0 -4.572239 -2.704059 0.171280 8 6 0 -2.016018 -2.684527 -0.383172 9 1 0 -0.819897 -0.137961 -0.375746 10 1 0 -2.047551 2.003703 -0.089212 11 1 0 -4.514101 1.999668 0.244020 12 1 0 -5.758677 -0.150706 0.362035 13 1 0 -5.354458 -2.926418 -0.579472 14 16 0 -3.233932 -4.008817 -0.028104 15 1 0 -5.094033 -2.851615 1.130478 16 8 0 -4.398081 -4.927684 -0.064963 17 8 0 -2.189819 -5.028874 -0.176775 18 1 0 -1.108915 -2.863795 0.223163 19 1 0 -1.653633 -2.801711 -1.425814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410791 0.000000 3 C 2.433398 1.391056 0.000000 4 C 2.792289 2.409614 1.403259 0.000000 5 C 2.413162 2.787449 2.428906 1.395652 0.000000 6 C 1.393057 2.429745 2.817555 2.429931 1.403798 7 C 1.475394 2.420551 3.722891 4.260292 3.810070 8 C 2.422166 1.476108 2.547525 3.804666 4.257251 9 H 3.423209 2.159333 1.087895 2.164930 3.413788 10 H 3.881318 3.394739 2.158069 1.089084 2.158976 11 H 3.398299 3.876637 3.415701 2.158404 1.089269 12 H 2.159508 3.420014 3.905719 3.415312 2.166348 13 H 2.177052 3.203801 4.452643 4.878689 4.277887 14 S 2.763012 2.742159 4.092998 5.111099 5.124309 15 H 2.148629 3.191892 4.400817 4.793702 4.186420 16 O 3.599964 4.010591 5.399498 6.255530 6.004879 17 O 4.100172 3.706395 4.892622 6.105331 6.351990 18 H 3.258342 2.163202 2.864303 4.206468 4.859045 19 H 3.123971 2.142958 2.928540 4.205136 4.768913 6 7 8 9 10 6 C 0.000000 7 C 2.554278 0.000000 8 C 3.723464 2.615734 0.000000 9 H 3.905438 4.578665 2.813496 0.000000 10 H 3.416892 5.348358 4.697543 2.485148 0.000000 11 H 2.158945 4.704649 5.345603 4.312854 2.488962 12 H 1.088176 2.821991 4.580729 4.993599 4.314807 13 H 2.959836 1.106768 3.352943 5.327217 5.956684 14 S 4.125919 1.879684 1.833884 4.575144 6.128754 15 H 2.883562 1.101863 3.434127 5.282127 5.860274 16 O 4.791303 2.242911 3.287436 5.986772 7.319133 17 O 5.489684 3.346914 2.359824 5.083041 7.034561 18 H 4.485534 3.467394 1.105719 2.805779 4.967006 19 H 4.341149 3.328439 1.110026 2.982168 5.003367 11 12 13 14 15 11 H 0.000000 12 H 2.487369 0.000000 13 H 5.064649 2.958784 0.000000 14 S 6.149372 4.627263 2.443813 0.000000 15 H 4.965589 2.885683 1.731284 2.478185 0.000000 16 O 6.935210 4.985285 2.276936 1.483549 2.494692 17 O 7.414834 6.068244 3.820657 1.467240 3.857956 18 H 5.937087 5.385204 4.321201 2.426913 4.087118 19 H 5.832998 5.203423 3.798414 2.430646 4.286428 16 17 18 19 16 O 0.000000 17 O 2.213406 0.000000 18 H 3.893747 2.452727 0.000000 19 H 3.728762 2.609185 1.737727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802555 0.710191 0.018187 2 6 0 -0.796747 -0.700523 0.031709 3 6 0 -1.990878 -1.413226 -0.002057 4 6 0 -3.205567 -0.711135 -0.029220 5 6 0 -3.215350 0.684411 -0.015103 6 6 0 -2.010292 1.404258 0.002282 7 6 0 0.542135 1.314887 -0.036003 8 6 0 0.550678 -1.295767 0.126703 9 1 0 -1.988000 -2.501103 -0.007620 10 1 0 -4.143026 -1.264570 -0.060598 11 1 0 -4.161600 1.223956 -0.017871 12 1 0 -2.022092 2.492355 0.008109 13 1 0 0.776268 1.977089 0.819338 14 16 0 1.859226 -0.025800 -0.068276 15 1 0 0.665151 1.976653 -0.908376 16 8 0 2.771486 1.128122 0.124501 17 8 0 2.888751 -1.070713 -0.100301 18 1 0 0.722040 -2.099394 -0.613185 19 1 0 0.693200 -1.810028 1.100038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7158873 0.6470083 0.5267763 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 337.9762592862 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001994 -0.000036 0.000640 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148153137905E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0004 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 -0.002334657 -0.001797447 0.002977134 2 6 0.000132377 -0.002042030 -0.002490315 3 6 0.001008567 0.002770369 0.000119205 4 6 0.000800544 -0.000402692 0.000089520 5 6 -0.001108689 -0.000966671 -0.000088208 6 6 -0.000192790 0.001772150 -0.000210200 7 6 0.013945450 0.009732441 0.008957358 8 6 -0.002048509 -0.002191697 0.000292610 9 1 -0.000013678 -0.000035114 -0.000298026 10 1 -0.000288330 0.000061982 -0.000177108 11 1 0.000207014 -0.000030592 0.000195305 12 1 0.000139556 -0.000069233 0.000245224 13 1 0.000500534 0.001311923 -0.000163680 14 16 -0.030100183 -0.018862398 -0.023610561 15 1 -0.001205087 -0.000697423 0.000206599 16 8 0.002324032 0.001133103 -0.000073576 17 8 0.016092760 0.010362011 0.013397371 18 1 0.001522877 0.000371212 -0.000010754 19 1 0.000618213 -0.000419894 0.000642103 ------------------------------------------------------------------- Cartesian Forces: Max 0.030100183 RMS 0.007009944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009268653 RMS 0.001654940 Search for a local minimum. Step number 23 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 22 23 DE= -1.46D-03 DEPred=-1.17D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D+00 1.1891D+00 Trust test= 1.24D+00 RLast= 3.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00612 0.01270 0.01646 0.01929 Eigenvalues --- 0.02085 0.02128 0.02133 0.02187 0.02211 Eigenvalues --- 0.02240 0.02813 0.04110 0.04761 0.07144 Eigenvalues --- 0.07873 0.08733 0.09710 0.11389 0.12495 Eigenvalues --- 0.15974 0.15994 0.16000 0.16038 0.16673 Eigenvalues --- 0.20773 0.21972 0.22521 0.23748 0.24453 Eigenvalues --- 0.25906 0.27982 0.32450 0.33429 0.33652 Eigenvalues --- 0.33712 0.33818 0.33967 0.35810 0.40867 Eigenvalues --- 0.42792 0.43482 0.45161 0.45877 0.48558 Eigenvalues --- 0.49078 0.56164 0.70993 1.05930 1.39214 Eigenvalues --- 8.75329 RFO step: Lambda=-5.06780467D-04 EMin= 3.54949301D-06 Quartic linear search produced a step of 0.40541. Iteration 1 RMS(Cart)= 0.04080297 RMS(Int)= 0.01919238 Iteration 2 RMS(Cart)= 0.00118011 RMS(Int)= 0.00116300 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00026022 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66601 0.00187 -0.00355 0.00353 -0.00055 2.66546 R2 2.63250 0.00081 0.00057 0.00210 0.00260 2.63510 R3 2.78809 -0.00191 0.00177 -0.00584 -0.00416 2.78393 R4 2.62871 0.00251 -0.00138 0.00627 0.00482 2.63353 R5 2.78944 0.00097 -0.00249 0.00666 0.00396 2.79340 R6 2.65178 -0.00026 -0.00058 -0.00190 -0.00241 2.64937 R7 2.05582 0.00003 0.00137 -0.00104 0.00034 2.05616 R8 2.63740 0.00061 0.00102 0.00034 0.00150 2.63890 R9 2.05807 -0.00009 0.00059 -0.00075 -0.00016 2.05791 R10 2.65279 -0.00099 0.00006 -0.00323 -0.00310 2.64969 R11 2.05842 -0.00011 0.00005 -0.00026 -0.00021 2.05821 R12 2.05636 -0.00010 0.00026 -0.00030 -0.00004 2.05632 R13 2.09149 -0.00051 0.00346 -0.00175 0.00171 2.09320 R14 3.55209 -0.00144 0.00552 -0.00294 0.00290 3.55498 R15 2.08222 0.00084 0.00119 -0.00243 -0.00124 2.08098 R16 3.46554 -0.00152 -0.00278 -0.00119 -0.00376 3.46178 R17 2.08951 0.00118 -0.00074 0.00287 0.00213 2.09163 R18 2.09764 -0.00036 -0.00181 -0.00612 -0.00793 2.08971 R19 2.80350 -0.00252 0.00992 -0.00825 0.00167 2.80517 R20 2.77268 0.00289 -0.00120 0.00120 0.00001 2.77269 A1 2.09657 0.00016 -0.00085 0.00175 0.00093 2.09750 A2 1.98934 -0.00045 0.00219 -0.00073 0.00029 1.98963 A3 2.19635 0.00030 -0.00088 -0.00034 -0.00046 2.19589 A4 2.10430 -0.00085 0.00240 -0.00411 -0.00169 2.10260 A5 1.99063 0.00045 0.00242 0.00246 0.00352 1.99414 A6 2.18775 0.00044 -0.00416 0.00209 -0.00133 2.18643 A7 2.07968 -0.00021 -0.00023 0.00064 0.00015 2.07983 A8 2.10620 0.00006 -0.00032 -0.00029 -0.00047 2.10573 A9 2.09730 0.00016 0.00055 -0.00036 0.00032 2.09762 A10 2.10153 0.00039 -0.00077 0.00144 0.00062 2.10215 A11 2.08451 0.00006 0.00058 0.00070 0.00130 2.08581 A12 2.09715 -0.00045 0.00019 -0.00213 -0.00192 2.09523 A13 2.10233 0.00049 -0.00001 0.00058 0.00052 2.10285 A14 2.09596 -0.00039 -0.00045 -0.00127 -0.00169 2.09427 A15 2.08490 -0.00010 0.00046 0.00068 0.00117 2.08607 A16 2.08161 0.00002 0.00018 -0.00008 -0.00018 2.08143 A17 2.10312 -0.00007 -0.00117 -0.00018 -0.00121 2.10191 A18 2.09845 0.00005 0.00099 0.00026 0.00139 2.09984 A19 1.99286 -0.00149 -0.00790 -0.00658 -0.01438 1.97848 A20 1.92509 0.00021 -0.00172 0.00238 -0.00019 1.92490 A21 1.95734 0.00093 0.00782 0.00965 0.01756 1.97489 A22 1.86690 0.00050 -0.00480 0.00073 -0.00402 1.86287 A23 1.80175 -0.00011 -0.00082 -0.00640 -0.00714 1.79461 A24 1.91405 -0.00005 0.00784 -0.00052 0.00732 1.92137 A25 1.94469 -0.00121 0.00384 -0.00299 0.00001 1.94470 A26 1.97304 -0.00145 -0.01677 -0.00014 -0.01666 1.95638 A27 1.93955 0.00214 -0.00139 0.00672 0.00559 1.94514 A28 1.89819 0.00227 0.00504 0.00169 0.00700 1.90519 A29 1.89910 -0.00098 0.00229 -0.00415 -0.00171 1.89740 A30 1.80301 -0.00069 0.00795 -0.00118 0.00657 1.80958 A31 1.56292 0.00136 -0.00088 0.00248 0.00126 1.56418 A32 1.44432 -0.00040 0.00127 -0.00204 -0.00042 1.44390 A33 3.13671 -0.00927 -0.00077 -0.00202 -0.00275 3.13396 A34 2.87091 0.00056 0.00015 -0.00313 -0.00298 2.86792 A35 1.58062 0.00234 0.00128 -0.00286 -0.00187 1.57875 A36 1.69642 -0.00121 -0.00151 0.00299 0.00175 1.69817 D1 0.02622 0.00017 -0.01792 -0.00756 -0.02542 0.00081 D2 -3.08298 -0.00099 -0.03162 -0.02169 -0.05341 -3.13639 D3 -3.07179 -0.00020 -0.02663 -0.02350 -0.05009 -3.12188 D4 0.10219 -0.00135 -0.04033 -0.03764 -0.07808 0.02411 D5 -0.01226 -0.00002 0.01202 0.00368 0.01566 0.00340 D6 3.12419 0.00002 0.01131 0.00382 0.01513 3.13932 D7 3.08021 0.00037 0.02196 0.02166 0.04348 3.12369 D8 -0.06653 0.00041 0.02124 0.02179 0.04295 -0.02357 D9 -2.10379 0.00011 0.04252 0.03005 0.07254 -2.03125 D10 -0.00113 -0.00012 0.02923 0.02819 0.05741 0.05629 D11 2.13770 0.00061 0.04333 0.03597 0.07933 2.21703 D12 1.08430 -0.00028 0.03322 0.01297 0.04619 1.13050 D13 -3.09622 -0.00051 0.01993 0.01111 0.03107 -3.06515 D14 -0.95739 0.00022 0.03403 0.01890 0.05298 -0.90441 D15 -0.01685 -0.00027 0.01046 0.00421 0.01465 -0.00221 D16 3.12457 -0.00022 0.00995 0.00502 0.01499 3.13956 D17 3.08848 0.00101 0.02611 0.02002 0.04600 3.13447 D18 -0.05328 0.00106 0.02559 0.02083 0.04634 -0.00694 D19 -0.15848 0.00235 0.03247 0.02997 0.06256 -0.09592 D20 -2.30248 0.00137 0.03538 0.03012 0.06562 -2.23686 D21 1.96262 0.00175 0.03708 0.02728 0.06429 2.02691 D22 3.01731 0.00116 0.01770 0.01519 0.03301 3.05032 D23 0.87331 0.00018 0.02061 0.01533 0.03607 0.90938 D24 -1.14478 0.00056 0.02231 0.01249 0.03475 -1.11004 D25 -0.00609 0.00024 0.00256 0.00290 0.00547 -0.00062 D26 3.13643 0.00017 0.00144 0.00262 0.00408 3.14051 D27 3.13567 0.00020 0.00307 0.00210 0.00513 3.14079 D28 -0.00500 0.00012 0.00195 0.00181 0.00374 -0.00126 D29 0.01997 -0.00008 -0.00844 -0.00668 -0.01508 0.00488 D30 -3.12201 -0.00018 -0.00742 -0.00649 -0.01391 -3.13591 D31 -3.12256 0.00000 -0.00731 -0.00639 -0.01368 -3.13624 D32 0.01865 -0.00010 -0.00629 -0.00620 -0.01250 0.00615 D33 -0.01060 -0.00003 0.00104 0.00333 0.00436 -0.00624 D34 3.13612 -0.00007 0.00176 0.00319 0.00490 3.14102 D35 3.13137 0.00008 0.00003 0.00314 0.00319 3.13456 D36 -0.00510 0.00003 0.00075 0.00301 0.00373 -0.00137 D37 -0.07358 0.00111 -0.00845 -0.00926 -0.01769 -0.09127 D38 -2.97959 0.00103 -0.00841 -0.00537 -0.01377 -2.99336 D39 1.90745 0.00080 0.02434 -0.27556 -0.25121 1.65625 D40 2.10309 -0.00027 -0.02272 -0.01542 -0.03814 2.06495 D41 -0.80291 -0.00035 -0.02268 -0.01153 -0.03422 -0.83713 D42 -2.19905 -0.00058 0.01008 -0.28172 -0.27166 -2.47072 D43 -2.23762 -0.00017 -0.02236 -0.02273 -0.04506 -2.28268 D44 1.13956 -0.00025 -0.02232 -0.01883 -0.04114 1.09842 D45 -0.25658 -0.00048 0.01044 -0.28902 -0.27858 -0.53516 D46 0.12814 -0.00195 -0.01268 -0.01105 -0.02369 0.10444 D47 1.17521 0.00081 -0.01120 -0.00295 -0.01415 1.16106 D48 -3.00898 0.00655 -0.01201 -0.00868 -0.02066 -3.02964 D49 2.31444 -0.00302 -0.02780 -0.01209 -0.03995 2.27449 D50 -2.92167 -0.00025 -0.02633 -0.00398 -0.03041 -2.95208 D51 -0.82267 0.00549 -0.02713 -0.00972 -0.03692 -0.85959 D52 -2.01631 -0.00317 -0.01499 -0.01470 -0.02957 -2.04588 D53 -0.96924 -0.00041 -0.01351 -0.00660 -0.02003 -0.98926 D54 1.12976 0.00533 -0.01431 -0.01233 -0.02654 1.10323 Item Value Threshold Converged? Maximum Force 0.009269 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.155701 0.001800 NO RMS Displacement 0.040858 0.001200 NO Predicted change in Energy=-4.540486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988646 -1.353512 0.071719 2 6 0 -2.601587 -1.346421 -0.184260 3 6 0 -1.903424 -0.142805 -0.261821 4 6 0 -2.597585 1.062340 -0.084814 5 6 0 -3.971431 1.057412 0.165350 6 6 0 -4.674904 -0.152628 0.248845 7 6 0 -4.576617 -2.702030 0.149731 8 6 0 -2.009100 -2.689608 -0.357162 9 1 0 -0.833086 -0.134017 -0.457275 10 1 0 -2.057357 2.006088 -0.143270 11 1 0 -4.504349 1.998196 0.296441 12 1 0 -5.745339 -0.153212 0.444429 13 1 0 -5.323395 -2.902087 -0.643516 14 16 0 -3.235607 -4.009541 -0.026572 15 1 0 -5.150655 -2.871279 1.074116 16 8 0 -4.401426 -4.926130 -0.091904 17 8 0 -2.188926 -5.029980 -0.152925 18 1 0 -1.126816 -2.842314 0.293502 19 1 0 -1.607647 -2.826059 -1.378472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410499 0.000000 3 C 2.434175 1.393607 0.000000 4 C 2.792112 2.410816 1.401986 0.000000 5 C 2.412802 2.788747 2.428919 1.396445 0.000000 6 C 1.394434 2.431330 2.818152 2.429553 1.402156 7 C 1.473193 2.418670 3.723569 4.259349 3.807873 8 C 2.426457 1.478204 2.550776 3.807571 4.261915 9 H 3.424115 2.161495 1.088073 2.164128 3.414143 10 H 3.881109 3.396643 2.157659 1.089001 2.158451 11 H 3.398587 3.877891 3.414726 2.157992 1.089156 12 H 2.160000 3.420844 3.906304 3.415556 2.165698 13 H 2.165918 3.168478 4.410842 4.843436 4.261421 14 S 2.762467 2.742089 4.096547 5.112186 5.123698 15 H 2.158399 3.225902 4.446775 4.830595 4.201314 16 O 3.600106 4.007775 5.398989 6.254252 6.004486 17 O 4.099497 3.706734 4.896718 6.106390 6.350981 18 H 3.233541 2.154275 2.863363 4.189583 4.828677 19 H 3.152873 2.145551 2.921343 4.215824 4.801271 6 7 8 9 10 6 C 0.000000 7 C 2.553220 0.000000 8 C 3.729614 2.617105 0.000000 9 H 3.906215 4.580084 2.814974 0.000000 10 H 3.415459 5.347793 4.700812 2.485455 0.000000 11 H 2.158101 4.703070 5.350605 4.311912 2.486197 12 H 1.088156 2.819437 4.586429 4.994364 4.313836 13 H 2.962495 1.107674 3.333421 5.278236 5.916708 14 S 4.125919 1.881217 1.831894 4.580099 6.131043 15 H 2.880708 1.101206 3.457012 5.336588 5.902476 16 O 4.793457 2.244037 3.285668 5.985891 7.317987 17 O 5.489087 3.348436 2.356139 5.089341 7.037304 18 H 4.452565 3.455644 1.106845 2.825742 4.956175 19 H 4.382176 3.341492 1.105829 2.948837 5.007754 11 12 13 14 15 11 H 0.000000 12 H 2.488075 0.000000 13 H 5.056396 2.986298 0.000000 14 S 6.148736 4.625134 2.442526 0.000000 15 H 4.973357 2.852726 1.726572 2.484867 0.000000 16 O 6.935972 4.987434 2.291518 1.484431 2.478580 17 O 7.413392 6.065292 3.820144 1.467243 3.864901 18 H 5.902396 5.346475 4.300331 2.431433 4.098960 19 H 5.871086 5.252387 3.788499 2.424566 4.309309 16 17 18 19 16 O 0.000000 17 O 2.215776 0.000000 18 H 3.900499 2.472500 0.000000 19 H 3.724347 2.587879 1.739816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802454 0.709866 0.006446 2 6 0 -0.795485 -0.700132 0.043396 3 6 0 -1.992844 -1.413168 0.036517 4 6 0 -3.205791 -0.711307 -0.004920 5 6 0 -3.214713 0.684714 -0.038140 6 6 0 -2.011095 1.403980 -0.036428 7 6 0 0.540425 1.315492 -0.007318 8 6 0 0.554761 -1.299623 0.093717 9 1 0 -1.990829 -2.500916 0.063051 10 1 0 -4.144729 -1.262918 -0.011524 11 1 0 -4.161376 1.222650 -0.064885 12 1 0 -2.021316 2.491766 -0.062903 13 1 0 0.753515 1.931637 0.888170 14 16 0 1.859603 -0.024241 -0.069453 15 1 0 0.685656 2.027904 -0.834380 16 8 0 2.770356 1.125806 0.157389 17 8 0 2.888898 -1.068176 -0.129063 18 1 0 0.698323 -2.068474 -0.689459 19 1 0 0.716257 -1.853756 1.036963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7135499 0.6468118 0.5267346 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 337.9497397936 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001450 -0.000009 -0.000064 Ang= -0.17 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) = 0.142720352459E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0004 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 -0.001459095 -0.000623201 0.001788294 2 6 0.000817614 -0.000943142 -0.000783910 3 6 0.000426239 0.000908314 0.000122089 4 6 0.000626984 -0.000220953 -0.000061697 5 6 -0.000802440 -0.000430458 0.000057863 6 6 -0.000113161 0.000777467 -0.000407011 7 6 0.013186673 0.008125336 0.009165699 8 6 -0.003435166 0.000802334 0.000703683 9 1 -0.000124919 -0.000154866 -0.000060339 10 1 -0.000148167 0.000082115 -0.000071694 11 1 0.000088979 0.000051601 0.000098455 12 1 0.000105847 -0.000043628 0.000057377 13 1 0.000342372 0.000808901 -0.000054187 14 16 -0.030422802 -0.019337319 -0.023368100 15 1 -0.000361489 -0.000436297 0.000528347 16 8 0.003250817 0.001710122 -0.000343825 17 8 0.015214988 0.009954540 0.014023711 18 1 0.001256054 -0.000463462 -0.000475424 19 1 0.001550672 -0.000567404 -0.000919332 ------------------------------------------------------------------- Cartesian Forces: Max 0.030422802 RMS 0.006934934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012951996 RMS 0.002240466 Search for a local minimum. Step number 24 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 23 24 DE= -5.43D-04 DEPred=-4.54D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 5.0454D+00 1.6109D+00 Trust test= 1.20D+00 RLast= 5.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00573 0.01236 0.01643 0.01890 Eigenvalues --- 0.02085 0.02125 0.02132 0.02187 0.02206 Eigenvalues --- 0.02240 0.02761 0.04028 0.04767 0.07164 Eigenvalues --- 0.07822 0.08782 0.09739 0.11226 0.12318 Eigenvalues --- 0.15964 0.15993 0.16017 0.16036 0.16682 Eigenvalues --- 0.21901 0.21990 0.22531 0.23713 0.24483 Eigenvalues --- 0.25762 0.27983 0.32427 0.33426 0.33653 Eigenvalues --- 0.33718 0.33819 0.33964 0.35812 0.40873 Eigenvalues --- 0.42471 0.43405 0.45149 0.45878 0.48301 Eigenvalues --- 0.48960 0.54460 0.70089 1.06040 1.38100 Eigenvalues --- 6.48088 RFO step: Lambda=-5.18591972D-04 EMin= 8.76210419D-06 Quartic linear search produced a step of 0.68966. Iteration 1 RMS(Cart)= 0.02743280 RMS(Int)= 0.07441853 Iteration 2 RMS(Cart)= 0.00086865 RMS(Int)= 0.04250896 Iteration 3 RMS(Cart)= 0.00061943 RMS(Int)= 0.00975613 Iteration 4 RMS(Cart)= 0.00019054 RMS(Int)= 0.00047652 Iteration 5 RMS(Cart)= 0.00002374 RMS(Int)= 0.00047609 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66546 0.00088 -0.00038 0.00260 0.00131 2.66677 R2 2.63510 0.00031 0.00179 0.00026 0.00202 2.63711 R3 2.78393 -0.00093 -0.00287 0.00014 -0.00301 2.78092 R4 2.63353 0.00065 0.00332 -0.00061 0.00267 2.63620 R5 2.79340 -0.00003 0.00273 -0.00084 0.00150 2.79490 R6 2.64937 -0.00004 -0.00166 -0.00034 -0.00196 2.64741 R7 2.05616 -0.00011 0.00023 -0.00064 -0.00041 2.05575 R8 2.63890 0.00060 0.00103 0.00106 0.00217 2.64107 R9 2.05791 0.00000 -0.00011 0.00010 -0.00001 2.05791 R10 2.64969 -0.00042 -0.00214 -0.00020 -0.00230 2.64739 R11 2.05821 0.00001 -0.00015 0.00034 0.00019 2.05840 R12 2.05632 -0.00009 -0.00003 -0.00009 -0.00012 2.05620 R13 2.09320 -0.00034 0.00118 -0.00080 0.00038 2.09358 R14 3.55498 -0.00218 0.00200 -0.00418 -0.00158 3.55340 R15 2.08098 0.00070 -0.00086 0.00172 0.00087 2.08185 R16 3.46178 -0.00049 -0.00259 -0.00033 -0.00237 3.45941 R17 2.09163 0.00079 0.00147 0.00144 0.00290 2.09454 R18 2.08971 0.00148 -0.00547 0.01179 0.00632 2.09603 R19 2.80517 -0.00359 0.00115 -0.00639 -0.00524 2.79993 R20 2.77269 0.00272 0.00000 0.00172 0.00172 2.77441 A1 2.09750 0.00013 0.00064 0.00014 0.00088 2.09838 A2 1.98963 -0.00057 0.00020 -0.00146 -0.00233 1.98730 A3 2.19589 0.00044 -0.00032 0.00137 0.00162 2.19751 A4 2.10260 -0.00027 -0.00117 -0.00049 -0.00152 2.10109 A5 1.99414 0.00014 0.00243 -0.00139 -0.00012 1.99403 A6 2.18643 0.00014 -0.00091 0.00187 0.00157 2.18800 A7 2.07983 -0.00010 0.00010 0.00021 0.00011 2.07994 A8 2.10573 -0.00011 -0.00033 -0.00143 -0.00165 2.10408 A9 2.09762 0.00021 0.00022 0.00122 0.00154 2.09917 A10 2.10215 0.00015 0.00043 0.00039 0.00074 2.10288 A11 2.08581 0.00008 0.00090 0.00049 0.00143 2.08724 A12 2.09523 -0.00024 -0.00132 -0.00088 -0.00217 2.09306 A13 2.10285 0.00014 0.00036 -0.00001 0.00027 2.10312 A14 2.09427 -0.00016 -0.00117 -0.00056 -0.00169 2.09258 A15 2.08607 0.00002 0.00081 0.00057 0.00142 2.08749 A16 2.08143 -0.00005 -0.00013 -0.00023 -0.00054 2.08088 A17 2.10191 -0.00002 -0.00083 -0.00027 -0.00101 2.10090 A18 2.09984 0.00007 0.00096 0.00051 0.00156 2.10140 A19 1.97848 -0.00148 -0.00992 -0.00276 -0.01264 1.96584 A20 1.92490 0.00070 -0.00013 0.00197 0.00199 1.92689 A21 1.97489 0.00076 0.01211 0.00254 0.01439 1.98929 A22 1.86287 -0.00020 -0.00277 0.00286 -0.00001 1.86286 A23 1.79461 0.00019 -0.00493 -0.00212 -0.00690 1.78771 A24 1.92137 -0.00007 0.00505 -0.00281 0.00193 1.92330 A25 1.94470 -0.00045 0.00001 0.00111 0.00134 1.94604 A26 1.95638 -0.00190 -0.01149 -0.00112 -0.01245 1.94393 A27 1.94514 0.00270 0.00385 0.00291 0.00648 1.95162 A28 1.90519 0.00168 0.00483 0.00166 0.00626 1.91145 A29 1.89740 -0.00126 -0.00118 0.00286 0.00171 1.89911 A30 1.80958 -0.00076 0.00453 -0.00785 -0.00329 1.80629 A31 1.56418 0.00051 0.00087 -0.00066 -0.00105 1.56313 A32 1.44390 0.00086 -0.00029 0.00472 0.00569 1.44960 A33 3.13396 -0.01295 -0.00190 -0.00443 -0.00660 3.12736 A34 2.86792 0.00096 -0.00206 0.00035 -0.00170 2.86622 A35 1.57875 0.00176 -0.00129 -0.00148 -0.00548 1.57327 A36 1.69817 -0.00005 0.00120 -0.00147 0.00205 1.70022 D1 0.00081 0.00046 -0.01753 0.00261 -0.01495 -0.01414 D2 -3.13639 -0.00086 -0.03683 0.00512 -0.03163 3.11517 D3 -3.12188 0.00042 -0.03455 -0.00051 -0.03509 3.12622 D4 0.02411 -0.00090 -0.05385 0.00200 -0.05177 -0.02766 D5 0.00340 -0.00012 0.01080 -0.00291 0.00790 0.01131 D6 3.13932 -0.00005 0.01043 -0.00163 0.00881 -3.13505 D7 3.12369 -0.00008 0.02999 0.00057 0.03060 -3.12890 D8 -0.02357 -0.00002 0.02962 0.00185 0.03151 0.00793 D9 -2.03125 -0.00020 0.05003 -0.00265 0.04728 -1.98398 D10 0.05629 -0.00095 0.03960 0.00056 0.04025 0.09653 D11 2.21703 0.00005 0.05471 0.00024 0.05507 2.27210 D12 1.13050 -0.00024 0.03186 -0.00595 0.02581 1.15630 D13 -3.06515 -0.00100 0.02142 -0.00275 0.01878 -3.04637 D14 -0.90441 0.00000 0.03654 -0.00307 0.03360 -0.87081 D15 -0.00221 -0.00055 0.01010 -0.00093 0.00922 0.00702 D16 3.13956 -0.00049 0.01034 0.00014 0.01053 -3.13309 D17 3.13447 0.00093 0.03172 -0.00374 0.02787 -3.12084 D18 -0.00694 0.00099 0.03196 -0.00267 0.02917 0.02223 D19 -0.09592 0.00247 0.04314 -0.00365 0.03930 -0.05662 D20 -2.23686 0.00200 0.04525 -0.00581 0.03921 -2.19765 D21 2.02691 0.00243 0.04434 0.00285 0.04705 2.07397 D22 3.05032 0.00107 0.02277 -0.00099 0.02167 3.07198 D23 0.90938 0.00060 0.02488 -0.00316 0.02157 0.93095 D24 -1.11004 0.00103 0.02396 0.00550 0.02942 -1.08062 D25 -0.00062 0.00030 0.00378 -0.00041 0.00332 0.00270 D26 3.14051 0.00019 0.00282 0.00088 0.00367 -3.13900 D27 3.14079 0.00024 0.00354 -0.00147 0.00202 -3.14037 D28 -0.00126 0.00012 0.00258 -0.00018 0.00237 0.00111 D29 0.00488 0.00003 -0.01040 0.00008 -0.01033 -0.00545 D30 -3.13591 -0.00014 -0.00959 -0.00028 -0.00985 3.13743 D31 -3.13624 0.00015 -0.00944 -0.00121 -0.01069 3.13625 D32 0.00615 -0.00002 -0.00862 -0.00157 -0.01021 -0.00406 D33 -0.00624 -0.00012 0.00301 0.00158 0.00462 -0.00162 D34 3.14102 -0.00019 0.00338 0.00031 0.00372 -3.13845 D35 3.13456 0.00005 0.00220 0.00194 0.00414 3.13870 D36 -0.00137 -0.00002 0.00257 0.00066 0.00324 0.00187 D37 -0.09127 0.00189 -0.01220 -0.00219 -0.01456 -0.10583 D38 -2.99336 0.00155 -0.00950 -0.00036 -0.01014 -3.00350 D39 1.65625 0.00086 -0.17325 -0.39088 -0.56419 1.09205 D40 2.06495 0.00037 -0.02631 -0.00253 -0.02884 2.03611 D41 -0.83713 0.00003 -0.02360 -0.00071 -0.02443 -0.86156 D42 -2.47072 -0.00065 -0.18735 -0.39122 -0.57848 -3.04919 D43 -2.28268 0.00046 -0.03108 -0.00484 -0.03597 -2.31865 D44 1.09842 0.00012 -0.02837 -0.00302 -0.03155 1.06687 D45 -0.53516 -0.00056 -0.19212 -0.39353 -0.58560 -1.12076 D46 0.10444 -0.00244 -0.01634 0.00328 -0.01287 0.09157 D47 1.16106 0.00132 -0.00976 0.01977 0.01000 1.17106 D48 -3.02964 0.01031 -0.01425 0.00816 -0.00713 -3.03677 D49 2.27449 -0.00399 -0.02755 0.00380 -0.02338 2.25111 D50 -2.95208 -0.00022 -0.02097 0.02029 -0.00051 -2.95259 D51 -0.85959 0.00876 -0.02546 0.00868 -0.01764 -0.87723 D52 -2.04588 -0.00468 -0.02040 -0.00311 -0.02314 -2.06902 D53 -0.98926 -0.00091 -0.01381 0.01338 -0.00028 -0.98954 D54 1.10323 0.00807 -0.01830 0.00178 -0.01741 1.08582 Item Value Threshold Converged? Maximum Force 0.012952 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.102028 0.001800 NO RMS Displacement 0.027414 0.001200 NO Predicted change in Energy=-5.120471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.987662 -1.353515 0.084123 2 6 0 -2.603851 -1.347660 -0.192460 3 6 0 -1.908975 -0.141987 -0.290337 4 6 0 -2.600369 1.061863 -0.102243 5 6 0 -3.968499 1.056662 0.183178 6 6 0 -4.670252 -0.152054 0.279018 7 6 0 -4.578863 -2.700166 0.135343 8 6 0 -2.008304 -2.693331 -0.340562 9 1 0 -0.843813 -0.133938 -0.511238 10 1 0 -2.065140 2.007102 -0.179514 11 1 0 -4.495741 1.998203 0.331492 12 1 0 -5.735996 -0.154111 0.498419 13 1 0 -5.300943 -2.880299 -0.685351 14 16 0 -3.239710 -4.010498 -0.024416 15 1 0 -5.188997 -2.887390 1.033313 16 8 0 -4.399629 -4.928388 -0.110313 17 8 0 -2.185546 -5.026752 -0.131369 18 1 0 -1.140416 -2.827734 0.335617 19 1 0 -1.575190 -2.843596 -1.350559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411193 0.000000 3 C 2.434945 1.395019 0.000000 4 C 2.791660 2.411214 1.400950 0.000000 5 C 2.412287 2.790006 2.429530 1.397596 0.000000 6 C 1.395500 2.433471 2.819382 2.429686 1.400941 7 C 1.471601 2.416071 3.722067 4.257200 3.806387 8 C 2.427617 1.479000 2.553770 3.809044 4.263697 9 H 3.424268 2.161590 1.087857 2.163956 3.415173 10 H 3.880637 3.397764 2.157604 1.088998 2.158161 11 H 3.399021 3.879248 3.414446 2.158076 1.089256 12 H 2.160297 3.422310 3.907476 3.416365 2.165500 13 H 2.155891 3.141055 4.377194 4.813913 4.246105 14 S 2.762385 2.742856 4.099627 5.113087 5.123508 15 H 2.167243 3.249041 4.477480 4.856653 4.215197 16 O 3.603781 4.006642 5.398647 6.254639 6.007731 17 O 4.097162 3.703300 4.895170 6.102800 6.347109 18 H 3.216113 2.147354 2.862820 4.177577 4.807268 19 H 3.177842 2.153407 2.921331 4.226334 4.826209 6 7 8 9 10 6 C 0.000000 7 C 2.553795 0.000000 8 C 3.732015 2.614251 0.000000 9 H 3.907233 4.577575 2.817030 0.000000 10 H 3.414501 5.345681 4.703534 2.487113 0.000000 11 H 2.157965 4.703196 5.352521 4.311936 2.483752 12 H 1.088095 2.820138 4.587725 4.995325 4.313423 13 H 2.961604 1.107874 3.315917 5.238207 5.883280 14 S 4.126271 1.880378 1.830639 4.583125 6.133121 15 H 2.884462 1.101666 3.470159 5.371011 5.931735 16 O 4.799811 2.248876 3.281300 5.982584 7.318172 17 O 5.486790 3.348448 2.349475 5.087650 7.035049 18 H 4.429697 3.446637 1.108382 2.839308 4.949355 19 H 4.413540 3.354181 1.109172 2.929440 5.014047 11 12 13 14 15 11 H 0.000000 12 H 2.489689 0.000000 13 H 5.047980 3.003779 0.000000 14 S 6.148883 4.623475 2.441897 0.000000 15 H 4.984192 2.838333 1.722321 2.485937 0.000000 16 O 6.941332 4.995013 2.310347 1.481658 2.469141 17 O 7.409537 6.061762 3.823592 1.468153 3.867050 18 H 5.877745 5.319222 4.284288 2.436307 4.108692 19 H 5.899316 5.288134 3.784849 2.427127 4.329477 16 17 18 19 16 O 0.000000 17 O 2.216367 0.000000 18 H 3.903084 2.479124 0.000000 19 H 3.723174 2.573933 1.741399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802947 0.710180 -0.003007 2 6 0 -0.794313 -0.699970 0.050551 3 6 0 -1.993298 -1.412981 0.061867 4 6 0 -3.205170 -0.711966 0.010834 5 6 0 -3.214556 0.684097 -0.053923 6 6 0 -2.012526 1.403604 -0.062200 7 6 0 0.538634 1.314773 0.012362 8 6 0 0.557881 -1.298671 0.074380 9 1 0 -1.990018 -2.499720 0.111069 10 1 0 -4.145212 -1.261619 0.021750 11 1 0 -4.162315 1.219226 -0.097167 12 1 0 -2.021767 2.490622 -0.109705 13 1 0 0.732342 1.899309 0.933329 14 16 0 1.860278 -0.020281 -0.069565 15 1 0 0.702390 2.061281 -0.781097 16 8 0 2.772760 1.120012 0.180274 17 8 0 2.885028 -1.068381 -0.152307 18 1 0 0.682688 -2.047089 -0.733584 19 1 0 0.732910 -1.884961 0.999524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7131707 0.6465979 0.5268876 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 337.9417570682 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001036 -0.000011 -0.000020 Ang= -0.12 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) = 0.136763770644E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0004 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 -0.000333024 0.000405611 0.000875188 2 6 0.000339135 -0.000400943 0.000147558 3 6 0.000086702 -0.000443436 0.000102768 4 6 -0.000116162 0.000136505 -0.000050794 5 6 -0.000004921 0.000062656 0.000046679 6 6 0.000086225 -0.000308392 -0.000364726 7 6 0.011724142 0.006400197 0.009833373 8 6 -0.002492897 0.002652113 -0.001262792 9 1 -0.000000775 -0.000082374 0.000092014 10 1 -0.000021181 0.000035804 0.000033843 11 1 0.000030547 -0.000019419 -0.000014545 12 1 0.000077556 0.000009208 -0.000071932 13 1 0.000130899 0.000211952 -0.000247200 14 16 -0.026817314 -0.018319648 -0.023549634 15 1 0.000353978 0.000132298 0.000605493 16 8 0.001594322 0.001364260 -0.000676720 17 8 0.014048633 0.009543895 0.014639577 18 1 0.000698065 -0.001169854 -0.000841051 19 1 0.000616066 -0.000210434 0.000702901 ------------------------------------------------------------------- Cartesian Forces: Max 0.026817314 RMS 0.006506302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018736860 RMS 0.003185661 Search for a local minimum. Step number 25 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 24 25 DE= -5.96D-04 DEPred=-5.12D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0425D+00 Trust test= 1.16D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00737 0.01259 0.01639 0.01985 Eigenvalues --- 0.02085 0.02126 0.02132 0.02186 0.02204 Eigenvalues --- 0.02240 0.03041 0.03982 0.04742 0.06225 Eigenvalues --- 0.07761 0.08838 0.09763 0.11322 0.12094 Eigenvalues --- 0.15919 0.15993 0.16008 0.16035 0.17001 Eigenvalues --- 0.21944 0.22506 0.22633 0.24239 0.24342 Eigenvalues --- 0.25227 0.28006 0.32233 0.33577 0.33655 Eigenvalues --- 0.33777 0.33833 0.33981 0.35927 0.40861 Eigenvalues --- 0.41791 0.43424 0.44960 0.45571 0.47486 Eigenvalues --- 0.48916 0.53299 0.65111 1.06184 1.35106 Eigenvalues --- 3.96124 RFO step: Lambda=-9.74362686D-04 EMin= 1.32938696D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03378649 RMS(Int)= 0.04748831 Iteration 2 RMS(Cart)= 0.00162470 RMS(Int)= 0.01604292 Iteration 3 RMS(Cart)= 0.00065425 RMS(Int)= 0.00071220 Iteration 4 RMS(Cart)= 0.00007108 RMS(Int)= 0.00070910 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00070910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 -0.00157 0.00000 0.00537 0.00440 2.67116 R2 2.63711 -0.00036 0.00000 0.00292 0.00291 2.64002 R3 2.78092 -0.00085 0.00000 -0.00579 -0.00605 2.77487 R4 2.63620 -0.00034 0.00000 0.00488 0.00485 2.64105 R5 2.79490 -0.00125 0.00000 0.00161 0.00118 2.79608 R6 2.64741 0.00020 0.00000 -0.00269 -0.00268 2.64473 R7 2.05575 -0.00002 0.00000 -0.00071 -0.00071 2.05504 R8 2.64107 -0.00002 0.00000 0.00311 0.00315 2.64422 R9 2.05791 0.00002 0.00000 -0.00007 -0.00007 2.05784 R10 2.64739 0.00004 0.00000 -0.00342 -0.00339 2.64400 R11 2.05840 -0.00003 0.00000 0.00011 0.00011 2.05850 R12 2.05620 -0.00009 0.00000 -0.00041 -0.00041 2.05580 R13 2.09358 0.00006 0.00000 0.00013 0.00013 2.09371 R14 3.55340 -0.00159 0.00000 -0.00561 -0.00496 3.54844 R15 2.08185 0.00028 0.00000 0.00244 0.00244 2.08429 R16 3.45941 0.00098 0.00000 -0.00361 -0.00300 3.45641 R17 2.09454 0.00018 0.00000 0.00524 0.00524 2.09978 R18 2.09603 -0.00037 0.00000 0.00609 0.00609 2.10212 R19 2.79993 -0.00205 0.00000 -0.01058 -0.01058 2.78935 R20 2.77441 0.00241 0.00000 0.00348 0.00348 2.77788 A1 2.09838 0.00030 0.00000 0.00066 0.00075 2.09913 A2 1.98730 -0.00098 0.00000 -0.00372 -0.00447 1.98283 A3 2.19751 0.00068 0.00000 0.00303 0.00343 2.20093 A4 2.10109 0.00029 0.00000 -0.00266 -0.00249 2.09859 A5 1.99403 -0.00051 0.00000 -0.00279 -0.00354 1.99049 A6 2.18800 0.00020 0.00000 0.00527 0.00574 2.19374 A7 2.07994 -0.00016 0.00000 0.00009 -0.00007 2.07987 A8 2.10408 0.00000 0.00000 -0.00243 -0.00235 2.10172 A9 2.09917 0.00016 0.00000 0.00234 0.00242 2.10159 A10 2.10288 -0.00016 0.00000 0.00131 0.00122 2.10411 A11 2.08724 0.00013 0.00000 0.00231 0.00236 2.08959 A12 2.09306 0.00004 0.00000 -0.00362 -0.00358 2.08949 A13 2.10312 -0.00014 0.00000 0.00087 0.00079 2.10391 A14 2.09258 0.00005 0.00000 -0.00290 -0.00286 2.08972 A15 2.08749 0.00009 0.00000 0.00203 0.00207 2.08956 A16 2.08088 -0.00012 0.00000 -0.00049 -0.00062 2.08026 A17 2.10090 0.00007 0.00000 -0.00153 -0.00147 2.09943 A18 2.10140 0.00005 0.00000 0.00203 0.00209 2.10349 A19 1.96584 -0.00185 0.00000 -0.01966 -0.01955 1.94629 A20 1.92689 0.00250 0.00000 0.00397 0.00455 1.93143 A21 1.98929 0.00005 0.00000 0.01810 0.01757 2.00686 A22 1.86286 -0.00133 0.00000 0.00126 0.00123 1.86409 A23 1.78771 0.00064 0.00000 -0.00893 -0.00876 1.77895 A24 1.92330 -0.00030 0.00000 0.00350 0.00291 1.92621 A25 1.94604 0.00172 0.00000 0.00246 0.00321 1.94925 A26 1.94393 -0.00288 0.00000 -0.01600 -0.01562 1.92831 A27 1.95162 0.00278 0.00000 0.01268 0.01181 1.96342 A28 1.91145 0.00085 0.00000 0.00773 0.00714 1.91859 A29 1.89911 -0.00228 0.00000 0.00245 0.00249 1.90160 A30 1.80629 -0.00037 0.00000 -0.00974 -0.00961 1.79668 A31 1.56313 -0.00231 0.00000 -0.00170 -0.00318 1.55995 A32 1.44960 0.00420 0.00000 0.00961 0.01087 1.46046 A33 3.12736 -0.01874 0.00000 -0.01567 -0.01644 3.11092 A34 2.86622 0.00159 0.00000 -0.00147 -0.00173 2.86449 A35 1.57327 -0.00455 0.00000 -0.00895 -0.01243 1.56084 A36 1.70022 0.00663 0.00000 0.00384 0.00662 1.70684 D1 -0.01414 0.00072 0.00000 -0.02003 -0.02012 -0.03426 D2 3.11517 -0.00091 0.00000 -0.03560 -0.03527 3.07989 D3 3.12622 0.00094 0.00000 -0.04336 -0.04343 3.08278 D4 -0.02766 -0.00069 0.00000 -0.05893 -0.05859 -0.08625 D5 0.01131 -0.00019 0.00000 0.01028 0.01028 0.02159 D6 -3.13505 -0.00011 0.00000 0.01213 0.01211 -3.12293 D7 -3.12890 -0.00044 0.00000 0.03663 0.03673 -3.09216 D8 0.00793 -0.00036 0.00000 0.03847 0.03857 0.04650 D9 -1.98398 -0.00048 0.00000 0.05578 0.05570 -1.92827 D10 0.09653 -0.00167 0.00000 0.04714 0.04754 0.14407 D11 2.27210 -0.00005 0.00000 0.06870 0.06892 2.34102 D12 1.15630 -0.00025 0.00000 0.03089 0.03077 1.18708 D13 -3.04637 -0.00144 0.00000 0.02225 0.02261 -3.02376 D14 -0.87081 0.00019 0.00000 0.04381 0.04399 -0.82682 D15 0.00702 -0.00082 0.00000 0.01297 0.01309 0.02011 D16 -3.13309 -0.00076 0.00000 0.01507 0.01519 -3.11790 D17 -3.12084 0.00101 0.00000 0.03045 0.03022 -3.09063 D18 0.02223 0.00107 0.00000 0.03255 0.03231 0.05454 D19 -0.05662 0.00295 0.00000 0.04364 0.04301 -0.01361 D20 -2.19765 0.00268 0.00000 0.04338 0.04272 -2.15493 D21 2.07397 0.00322 0.00000 0.05766 0.05722 2.13118 D22 3.07198 0.00122 0.00000 0.02709 0.02681 3.09880 D23 0.93095 0.00096 0.00000 0.02684 0.02653 0.95748 D24 -1.08062 0.00149 0.00000 0.04111 0.04102 -1.03960 D25 0.00270 0.00039 0.00000 0.00352 0.00342 0.00612 D26 -3.13900 0.00021 0.00000 0.00450 0.00445 -3.13456 D27 -3.14037 0.00033 0.00000 0.00142 0.00133 -3.13905 D28 0.00111 0.00015 0.00000 0.00239 0.00235 0.00346 D29 -0.00545 0.00014 0.00000 -0.01325 -0.01328 -0.01873 D30 3.13743 -0.00011 0.00000 -0.01301 -0.01298 3.12445 D31 3.13625 0.00033 0.00000 -0.01423 -0.01430 3.12195 D32 -0.00406 0.00007 0.00000 -0.01399 -0.01400 -0.01806 D33 -0.00162 -0.00024 0.00000 0.00621 0.00627 0.00466 D34 -3.13845 -0.00031 0.00000 0.00437 0.00444 -3.13400 D35 3.13870 0.00001 0.00000 0.00597 0.00597 -3.13852 D36 0.00187 -0.00006 0.00000 0.00413 0.00414 0.00601 D37 -0.10583 0.00284 0.00000 -0.01826 -0.01887 -0.12471 D38 -3.00350 0.00199 0.00000 -0.01250 -0.01313 -3.01663 D39 1.09205 0.00099 0.00000 -0.39085 -0.39104 0.70102 D40 2.03611 0.00122 0.00000 -0.03912 -0.03927 1.99683 D41 -0.86156 0.00038 0.00000 -0.03336 -0.03353 -0.89509 D42 -3.04919 -0.00062 0.00000 -0.41172 -0.41144 2.82256 D43 -2.31865 0.00116 0.00000 -0.04724 -0.04749 -2.36613 D44 1.06687 0.00031 0.00000 -0.04148 -0.04174 1.02513 D45 -1.12076 -0.00069 0.00000 -0.41984 -0.41965 -1.54041 D46 0.09157 -0.00327 0.00000 -0.01312 -0.01256 0.07901 D47 1.17106 0.00183 0.00000 0.02261 0.02245 1.19350 D48 -3.03677 0.01417 0.00000 -0.00046 -0.00327 -3.04004 D49 2.25111 -0.00515 0.00000 -0.02637 -0.02524 2.22587 D50 -2.95259 -0.00006 0.00000 0.00937 0.00976 -2.94282 D51 -0.87723 0.01229 0.00000 -0.01370 -0.01595 -0.89318 D52 -2.06902 -0.00635 0.00000 -0.03259 -0.03159 -2.10062 D53 -0.98954 -0.00125 0.00000 0.00315 0.00342 -0.98612 D54 1.08582 0.01109 0.00000 -0.01993 -0.02230 1.06352 Item Value Threshold Converged? Maximum Force 0.018737 0.000450 NO RMS Force 0.003186 0.000300 NO Maximum Displacement 0.123838 0.001800 NO RMS Displacement 0.033624 0.001200 NO Predicted change in Energy=-8.624484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986669 -1.354249 0.099327 2 6 0 -2.605404 -1.349834 -0.200880 3 6 0 -1.915772 -0.140521 -0.324234 4 6 0 -2.604519 1.061059 -0.122925 5 6 0 -3.964776 1.054959 0.205103 6 6 0 -4.664236 -0.151776 0.315374 7 6 0 -4.580130 -2.697251 0.117883 8 6 0 -2.010411 -2.699133 -0.321951 9 1 0 -0.858046 -0.133114 -0.576770 10 1 0 -2.077634 2.008775 -0.223237 11 1 0 -4.483858 1.997523 0.374592 12 1 0 -5.723431 -0.155738 0.563514 13 1 0 -5.269921 -2.848489 -0.735848 14 16 0 -3.247318 -4.012602 -0.021461 15 1 0 -5.235724 -2.904991 0.980182 16 8 0 -4.396077 -4.932965 -0.131196 17 8 0 -2.177934 -5.017916 -0.102952 18 1 0 -1.158412 -2.813015 0.382177 19 1 0 -1.537622 -2.868312 -1.314558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413520 0.000000 3 C 2.437448 1.397586 0.000000 4 C 2.791674 2.412153 1.399532 0.000000 5 C 2.411627 2.792086 2.430593 1.399263 0.000000 6 C 1.397038 2.437346 2.821928 2.430125 1.399147 7 C 1.468399 2.411781 3.719024 4.252754 3.803333 8 C 2.427300 1.479622 2.560363 3.812036 4.265036 9 H 3.425866 2.162166 1.087481 2.163837 3.416813 10 H 3.880514 3.399896 2.157747 1.088962 2.157439 11 H 3.399609 3.881309 3.413891 2.157870 1.089312 12 H 2.160611 3.425239 3.909807 3.417514 2.164974 13 H 2.139394 3.103516 4.330454 4.771226 4.222049 14 S 2.761896 2.744918 4.105813 5.115224 5.123109 15 H 2.177348 3.275974 4.512857 4.885656 4.230515 16 O 3.609428 4.006270 5.399695 6.256043 6.012849 17 O 4.090831 3.694204 4.889445 6.093956 6.337784 18 H 3.194846 2.138840 2.866153 4.165909 4.782076 19 H 3.207693 2.164766 2.926532 4.242430 4.857211 6 7 8 9 10 6 C 0.000000 7 C 2.554510 0.000000 8 C 3.733363 2.607089 0.000000 9 H 3.909393 4.572882 2.824418 0.000000 10 H 3.413003 5.340930 4.709423 2.489994 0.000000 11 H 2.157667 4.702773 5.353662 4.311753 2.479403 12 H 1.087880 2.822235 4.586875 4.997272 4.312300 13 H 2.957057 1.107945 3.289076 5.182973 5.834936 14 S 4.126390 1.877752 1.829053 4.589926 6.137251 15 H 2.889423 1.102959 3.484333 5.410311 5.963795 16 O 4.809481 2.257063 3.273805 5.979530 7.319249 17 O 5.480512 3.347357 2.335118 5.082116 7.028436 18 H 4.401983 3.433862 1.111156 2.862109 4.945822 19 H 4.451064 3.367196 1.112393 2.913326 5.026786 11 12 13 14 15 11 H 0.000000 12 H 2.491740 0.000000 13 H 5.033369 3.024057 0.000000 14 S 6.148780 4.620468 2.440580 0.000000 15 H 4.996668 2.823094 1.717300 2.486734 0.000000 16 O 6.949475 5.006635 2.339711 1.476062 2.460254 17 O 7.400116 6.054378 3.829798 1.469993 3.871396 18 H 5.848070 5.285206 4.260956 2.442429 4.121959 19 H 5.933792 5.329748 3.776951 2.429930 4.352371 16 17 18 19 16 O 0.000000 17 O 2.219949 0.000000 18 H 3.903872 2.477168 0.000000 19 H 3.719396 2.549271 1.739473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802877 0.710705 -0.014305 2 6 0 -0.792345 -0.700934 0.057831 3 6 0 -1.994465 -1.412958 0.092122 4 6 0 -3.204307 -0.712197 0.029616 5 6 0 -3.213624 0.683237 -0.073409 6 6 0 -2.013861 1.402815 -0.093147 7 6 0 0.535745 1.312125 0.036479 8 6 0 0.562876 -1.294768 0.053399 9 1 0 -1.989938 -2.497653 0.169786 10 1 0 -4.146391 -1.257401 0.062285 11 1 0 -4.162789 1.213902 -0.137299 12 1 0 -2.021746 2.488213 -0.166164 13 1 0 0.701097 1.855823 0.987579 14 16 0 1.861950 -0.013023 -0.068955 15 1 0 0.720837 2.100775 -0.712047 16 8 0 2.777394 1.111494 0.207055 17 8 0 2.875331 -1.071824 -0.182440 18 1 0 0.666794 -2.020239 -0.781802 19 1 0 0.756293 -1.920561 0.952505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7121774 0.6464369 0.5272899 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 337.9564603990 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001273 -0.000027 0.000041 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129578751338E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0004 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 0.002666235 0.002894681 -0.000043721 2 6 -0.001221633 0.001027446 0.000916234 3 6 -0.000732076 -0.003118747 0.000239789 4 6 -0.001270367 0.000574057 0.000073060 5 6 0.001297931 0.000861238 -0.000075487 6 6 0.000433090 -0.002127643 -0.000297167 7 6 0.008746220 0.003415521 0.010665579 8 6 -0.000476334 0.005432090 -0.002985758 9 1 0.000174681 -0.000002397 0.000292817 10 1 0.000214558 -0.000039765 0.000157588 11 1 -0.000109851 -0.000085426 -0.000165027 12 1 -0.000035133 0.000080344 -0.000235498 13 1 -0.000336689 -0.000827854 -0.000675091 14 16 -0.019883514 -0.015936635 -0.023506103 15 1 0.001392697 0.000851114 0.000631165 16 8 -0.001146237 0.000112347 -0.001250885 17 8 0.011247001 0.008413108 0.015468089 18 1 -0.000238598 -0.001992316 -0.001301553 19 1 -0.000721979 0.000468837 0.002091970 ------------------------------------------------------------------- Cartesian Forces: Max 0.023506103 RMS 0.005827484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019301583 RMS 0.003224257 Search for a local minimum. Step number 26 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 25 26 DE= -7.19D-04 DEPred=-8.62D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 5.0454D+00 2.2207D+00 Trust test= 8.33D-01 RLast= 7.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00637 0.01242 0.01602 0.01724 Eigenvalues --- 0.02084 0.02125 0.02128 0.02185 0.02198 Eigenvalues --- 0.02239 0.02469 0.03811 0.04732 0.05700 Eigenvalues --- 0.07618 0.08787 0.09828 0.11366 0.12143 Eigenvalues --- 0.15865 0.15994 0.16011 0.16032 0.17032 Eigenvalues --- 0.20805 0.21949 0.22483 0.23445 0.24253 Eigenvalues --- 0.24359 0.27826 0.31567 0.33306 0.33652 Eigenvalues --- 0.33677 0.33758 0.33823 0.35999 0.38682 Eigenvalues --- 0.40851 0.43432 0.44486 0.45089 0.47045 Eigenvalues --- 0.48752 0.51227 0.62823 1.05445 1.34471 Eigenvalues --- 1.76646 RFO step: Lambda=-1.46233572D-03 EMin= 1.03079099D-03 Quartic linear search produced a step of 0.38163. Iteration 1 RMS(Cart)= 0.01248760 RMS(Int)= 0.02507633 Iteration 2 RMS(Cart)= 0.00219373 RMS(Int)= 0.00137668 Iteration 3 RMS(Cart)= 0.00021142 RMS(Int)= 0.00117278 Iteration 4 RMS(Cart)= 0.00000850 RMS(Int)= 0.00117277 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00117277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67116 -0.00484 0.00168 0.01933 0.01992 2.69109 R2 2.64002 -0.00146 0.00111 -0.00101 0.00011 2.64013 R3 2.77487 0.00075 -0.00231 -0.00839 -0.01098 2.76390 R4 2.64105 -0.00259 0.00185 0.00371 0.00557 2.64662 R5 2.79608 -0.00268 0.00045 -0.00263 -0.00271 2.79337 R6 2.64473 0.00048 -0.00102 0.00043 -0.00059 2.64414 R7 2.05504 0.00010 -0.00027 -0.00025 -0.00052 2.05452 R8 2.64422 -0.00103 0.00120 0.00044 0.00164 2.64586 R9 2.05784 0.00005 -0.00003 0.00000 -0.00003 2.05781 R10 2.64400 0.00077 -0.00129 -0.00104 -0.00233 2.64167 R11 2.05850 -0.00005 0.00004 -0.00029 -0.00024 2.05826 R12 2.05580 -0.00002 -0.00016 -0.00079 -0.00094 2.05485 R13 2.09371 0.00084 0.00005 -0.00043 -0.00038 2.09333 R14 3.54844 -0.00119 -0.00189 -0.01980 -0.02096 3.52748 R15 2.08429 -0.00049 0.00093 0.00277 0.00371 2.08800 R16 3.45641 0.00282 -0.00114 -0.00307 -0.00348 3.45293 R17 2.09978 -0.00080 0.00200 0.00837 0.01037 2.11015 R18 2.10212 -0.00224 0.00232 -0.01689 -0.01456 2.08755 R19 2.78935 0.00092 -0.00404 -0.01991 -0.02395 2.76541 R20 2.77788 0.00157 0.00133 0.00669 0.00802 2.78590 A1 2.09913 0.00044 0.00029 -0.00166 -0.00124 2.09789 A2 1.98283 -0.00107 -0.00170 -0.00274 -0.00509 1.97774 A3 2.20093 0.00064 0.00131 0.00499 0.00659 2.20752 A4 2.09859 0.00116 -0.00095 -0.00377 -0.00463 2.09397 A5 1.99049 -0.00084 -0.00135 -0.01446 -0.01675 1.97374 A6 2.19374 -0.00035 0.00219 0.01931 0.02171 2.21545 A7 2.07987 -0.00011 -0.00003 0.00046 0.00035 2.08021 A8 2.10172 0.00006 -0.00090 -0.00272 -0.00357 2.09815 A9 2.10159 0.00005 0.00092 0.00226 0.00322 2.10481 A10 2.10411 -0.00062 0.00047 0.00160 0.00197 2.10607 A11 2.08959 0.00014 0.00090 0.00280 0.00374 2.09334 A12 2.08949 0.00048 -0.00137 -0.00440 -0.00572 2.08377 A13 2.10391 -0.00064 0.00030 0.00210 0.00230 2.10622 A14 2.08972 0.00043 -0.00109 -0.00318 -0.00422 2.08550 A15 2.08956 0.00021 0.00079 0.00108 0.00192 2.09147 A16 2.08026 -0.00020 -0.00024 0.00116 0.00083 2.08110 A17 2.09943 0.00017 -0.00056 -0.00140 -0.00191 2.09752 A18 2.10349 0.00003 0.00080 0.00024 0.00108 2.10457 A19 1.94629 -0.00124 -0.00746 -0.01774 -0.02503 1.92125 A20 1.93143 0.00343 0.00173 0.01501 0.01767 1.94910 A21 2.00686 -0.00094 0.00671 -0.00064 0.00522 2.01208 A22 1.86409 -0.00197 0.00047 0.00016 0.00084 1.86493 A23 1.77895 0.00097 -0.00334 0.00334 0.00014 1.77909 A24 1.92621 -0.00065 0.00111 -0.00162 -0.00144 1.92477 A25 1.94925 0.00347 0.00123 0.01268 0.01492 1.96417 A26 1.92831 -0.00229 -0.00596 -0.01186 -0.01714 1.91117 A27 1.96342 0.00141 0.00451 0.01563 0.01835 1.98177 A28 1.91859 -0.00085 0.00272 0.00436 0.00619 1.92478 A29 1.90160 -0.00223 0.00095 0.00655 0.00726 1.90886 A30 1.79668 0.00013 -0.00367 -0.03044 -0.03383 1.76285 A31 1.55995 -0.00466 -0.00121 -0.00782 -0.01096 1.54899 A32 1.46046 0.00591 0.00415 0.00735 0.01272 1.47319 A33 3.11092 -0.01930 -0.00627 -0.02360 -0.03114 3.07978 A34 2.86449 0.00105 -0.00066 -0.00134 -0.00253 2.86196 A35 1.56084 -0.00846 -0.00475 -0.01036 -0.01966 1.54118 A36 1.70684 0.01028 0.00253 0.01405 0.01991 1.72675 D1 -0.03426 0.00086 -0.00768 -0.00574 -0.01339 -0.04765 D2 3.07989 -0.00038 -0.01346 0.03511 0.02182 3.10171 D3 3.08278 0.00118 -0.01658 0.01916 0.00250 3.08528 D4 -0.08625 -0.00006 -0.02236 0.06001 0.03771 -0.04854 D5 0.02159 -0.00032 0.00392 0.00246 0.00624 0.02782 D6 -3.12293 -0.00024 0.00462 0.00495 0.00953 -3.11340 D7 -3.09216 -0.00065 0.01402 -0.02565 -0.01172 -3.10388 D8 0.04650 -0.00058 0.01472 -0.02316 -0.00842 0.03808 D9 -1.92827 -0.00036 0.02126 -0.03354 -0.01222 -1.94049 D10 0.14407 -0.00138 0.01814 -0.03495 -0.01602 0.12805 D11 2.34102 -0.00012 0.02630 -0.02494 0.00166 2.34267 D12 1.18708 -0.00003 0.01174 -0.00704 0.00471 1.19179 D13 -3.02376 -0.00104 0.00863 -0.00845 0.00092 -3.02285 D14 -0.82682 0.00022 0.01679 0.00156 0.01859 -0.80823 D15 0.02011 -0.00085 0.00500 0.00748 0.01262 0.03274 D16 -3.11790 -0.00080 0.00580 0.00744 0.01349 -3.10441 D17 -3.09063 0.00055 0.01153 -0.03783 -0.02717 -3.11780 D18 0.05454 0.00060 0.01233 -0.03787 -0.02630 0.02824 D19 -0.01361 0.00194 0.01641 -0.05622 -0.04112 -0.05473 D20 -2.15493 0.00224 0.01630 -0.06223 -0.04713 -2.20206 D21 2.13118 0.00266 0.02184 -0.02653 -0.00549 2.12569 D22 3.09880 0.00064 0.01023 -0.01324 -0.00352 3.09528 D23 0.95748 0.00095 0.01012 -0.01925 -0.00952 0.94795 D24 -1.03960 0.00137 0.01565 0.01646 0.03211 -1.00748 D25 0.00612 0.00030 0.00131 -0.00609 -0.00501 0.00111 D26 -3.13456 0.00015 0.00170 -0.00343 -0.00178 -3.13633 D27 -3.13905 0.00026 0.00051 -0.00606 -0.00590 3.13824 D28 0.00346 0.00011 0.00090 -0.00340 -0.00266 0.00080 D29 -0.01873 0.00028 -0.00507 0.00277 -0.00227 -0.02099 D30 3.12445 0.00004 -0.00495 0.00011 -0.00474 3.11970 D31 3.12195 0.00043 -0.00546 0.00011 -0.00548 3.11647 D32 -0.01806 0.00019 -0.00534 -0.00255 -0.00796 -0.02601 D33 0.00466 -0.00024 0.00239 -0.00101 0.00152 0.00617 D34 -3.13400 -0.00032 0.00170 -0.00350 -0.00179 -3.13579 D35 -3.13852 -0.00001 0.00228 0.00164 0.00400 -3.13452 D36 0.00601 -0.00008 0.00158 -0.00085 0.00069 0.00670 D37 -0.12471 0.00228 -0.00720 0.00234 -0.00605 -0.13076 D38 -3.01663 0.00165 -0.00501 0.00351 -0.00253 -3.01916 D39 0.70102 0.00056 -0.14923 -0.09393 -0.24332 0.45770 D40 1.99683 0.00155 -0.01499 -0.01038 -0.02576 1.97107 D41 -0.89509 0.00092 -0.01280 -0.00922 -0.02224 -0.91733 D42 2.82256 -0.00018 -0.15702 -0.10665 -0.26302 2.55953 D43 -2.36613 0.00138 -0.01812 -0.00717 -0.02583 -2.39196 D44 1.02513 0.00075 -0.01593 -0.00600 -0.02231 1.00282 D45 -1.54041 -0.00035 -0.16015 -0.10344 -0.26309 -1.80351 D46 0.07901 -0.00236 -0.00479 0.02862 0.02548 0.10449 D47 1.19350 0.00145 0.00857 0.03003 0.03828 1.23178 D48 -3.04004 0.01179 -0.00125 0.04397 0.03724 -3.00279 D49 2.22587 -0.00350 -0.00963 0.02530 0.01831 2.24418 D50 -2.94282 0.00031 0.00373 0.02672 0.03111 -2.91172 D51 -0.89318 0.01066 -0.00609 0.04065 0.03007 -0.86311 D52 -2.10062 -0.00496 -0.01206 -0.00498 -0.01469 -2.11531 D53 -0.98612 -0.00116 0.00130 -0.00356 -0.00189 -0.98802 D54 1.06352 0.00919 -0.00851 0.01037 -0.00293 1.06060 Item Value Threshold Converged? Maximum Force 0.019302 0.000450 NO RMS Force 0.003224 0.000300 NO Maximum Displacement 0.062451 0.001800 NO RMS Displacement 0.012622 0.001200 NO Predicted change in Energy=-8.570036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.989285 -1.355215 0.095474 2 6 0 -2.594418 -1.350494 -0.191370 3 6 0 -1.909835 -0.135083 -0.316330 4 6 0 -2.604566 1.063007 -0.116989 5 6 0 -3.967140 1.053397 0.204975 6 6 0 -4.666871 -0.152283 0.309255 7 6 0 -4.570637 -2.697073 0.120370 8 6 0 -2.027869 -2.708080 -0.336387 9 1 0 -0.852520 -0.126163 -0.569344 10 1 0 -2.085508 2.015160 -0.215922 11 1 0 -4.484288 1.996562 0.376195 12 1 0 -5.726311 -0.157702 0.554108 13 1 0 -5.253537 -2.831738 -0.741379 14 16 0 -3.259803 -4.019001 -0.016182 15 1 0 -5.238055 -2.906422 0.975693 16 8 0 -4.396843 -4.934969 -0.114432 17 8 0 -2.165352 -5.004114 -0.087607 18 1 0 -1.153872 -2.822460 0.349129 19 1 0 -1.551184 -2.884918 -1.317117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424063 0.000000 3 C 2.445897 1.400533 0.000000 4 C 2.794707 2.414669 1.399217 0.000000 5 C 2.411202 2.796453 2.432436 1.400129 0.000000 6 C 1.397095 2.445690 2.827172 2.431402 1.397913 7 C 1.462591 2.411617 3.719458 4.249704 3.799657 8 C 2.421548 1.478190 2.575780 3.821232 4.266444 9 H 3.433925 2.162420 1.087203 2.165275 3.419326 10 H 3.883395 3.404000 2.159742 1.088946 2.154688 11 H 3.399742 3.885424 3.413401 2.155947 1.089183 12 H 2.159085 3.433256 3.914545 3.418450 2.164102 13 H 2.116312 3.093139 4.316590 4.751416 4.200556 14 S 2.764121 2.755786 4.122780 5.125067 5.126251 15 H 2.177258 3.282036 4.519589 4.887288 4.229586 16 O 3.608989 4.012869 5.409702 6.260031 6.012253 17 O 4.083468 3.680190 4.881092 6.083069 6.326569 18 H 3.202611 2.129318 2.869897 4.173564 4.791401 19 H 3.206203 2.170277 2.948185 4.258643 4.864559 6 7 8 9 10 6 C 0.000000 7 C 2.553605 0.000000 8 C 3.730051 2.583489 0.000000 9 H 3.914319 4.572710 2.846403 0.000000 10 H 3.411312 5.337986 4.725127 2.496083 0.000000 11 H 2.157626 4.701395 5.354943 4.311582 2.470848 12 H 1.087380 2.823494 4.579944 5.001698 4.309260 13 H 2.937258 1.107745 3.253343 5.169012 5.814200 14 S 4.127621 1.866661 1.827213 4.610335 6.150606 15 H 2.890618 1.104921 3.473641 5.417554 5.964936 16 O 4.809003 2.256881 3.258886 5.991142 7.325084 17 O 5.473149 3.339324 2.313561 5.074446 7.020900 18 H 4.412777 3.426710 1.116641 2.864336 4.958809 19 H 4.451953 3.349440 1.104686 2.942453 5.050633 11 12 13 14 15 11 H 0.000000 12 H 2.493016 0.000000 13 H 5.015296 3.008699 0.000000 14 S 6.151448 4.617199 2.431148 0.000000 15 H 4.996680 2.823401 1.718765 2.476919 0.000000 16 O 6.949423 5.003670 2.355965 1.463390 2.451736 17 O 7.389319 6.048135 3.831909 1.474236 3.869421 18 H 5.857933 5.296240 4.242234 2.449513 4.132818 19 H 5.941317 5.326432 3.747228 2.428571 4.341711 16 17 18 19 16 O 0.000000 17 O 2.232723 0.000000 18 H 3.898006 2.444063 0.000000 19 H 3.707686 2.525844 1.714099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801456 0.711819 -0.008326 2 6 0 -0.792987 -0.711056 0.049208 3 6 0 -2.001981 -1.417149 0.084674 4 6 0 -3.207512 -0.709556 0.022896 5 6 0 -3.211620 0.687168 -0.074605 6 6 0 -2.012024 1.404786 -0.087033 7 6 0 0.536508 1.300949 0.035862 8 6 0 0.570234 -1.282021 0.075113 9 1 0 -2.000192 -2.501490 0.163496 10 1 0 -4.154709 -1.245860 0.054494 11 1 0 -4.160768 1.217143 -0.142154 12 1 0 -2.017162 2.489875 -0.157394 13 1 0 0.684683 1.836755 0.994014 14 16 0 1.867894 -0.003429 -0.066275 15 1 0 0.725173 2.099557 -0.704058 16 8 0 2.779541 1.110545 0.197297 17 8 0 2.860079 -1.086619 -0.191338 18 1 0 0.675590 -2.032764 -0.744749 19 1 0 0.769155 -1.909388 0.962342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7120195 0.6464575 0.5272161 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 338.0403979555 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000002 0.000378 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121893514105E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0004 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 0.013663411 0.007911664 0.001763521 2 6 -0.010854836 0.003971000 -0.001898078 3 6 -0.002173143 -0.008056466 0.000845362 4 6 -0.002640909 0.000642128 0.000370741 5 6 0.003116792 0.001947390 -0.000341818 6 6 0.000735851 -0.004424016 -0.000121086 7 6 0.002533991 0.001141051 0.010105177 8 6 0.005112500 0.008894875 0.002081677 9 1 0.000187576 0.000201998 0.000433741 10 1 0.000673602 -0.000285545 0.000151357 11 1 -0.000425489 -0.000110275 -0.000280962 12 1 -0.000360635 0.000232921 -0.000326211 13 1 -0.001706522 -0.002294769 -0.001219592 14 16 -0.005788458 -0.009603966 -0.022642051 15 1 0.001620806 0.001515089 0.000371688 16 8 -0.005893596 -0.006406248 -0.002128747 17 8 0.005017969 0.006794786 0.015928327 18 1 -0.002007665 -0.002938389 -0.001107466 19 1 -0.000811244 0.000866771 -0.001985577 ------------------------------------------------------------------- Cartesian Forces: Max 0.022642051 RMS 0.005619149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015151511 RMS 0.003061331 Search for a local minimum. Step number 27 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 26 27 DE= -7.69D-04 DEPred=-8.57D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D+00 1.4205D+00 Trust test= 8.97D-01 RLast= 4.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00607 0.01248 0.01648 0.01861 Eigenvalues --- 0.02084 0.02124 0.02130 0.02186 0.02239 Eigenvalues --- 0.02252 0.02575 0.03779 0.04905 0.05911 Eigenvalues --- 0.07679 0.08816 0.09995 0.11747 0.12242 Eigenvalues --- 0.15976 0.15994 0.16012 0.16039 0.17541 Eigenvalues --- 0.21917 0.22049 0.22502 0.23647 0.23688 Eigenvalues --- 0.24398 0.27739 0.31992 0.33288 0.33648 Eigenvalues --- 0.33691 0.33813 0.33994 0.35950 0.38836 Eigenvalues --- 0.41266 0.43393 0.44559 0.45122 0.47135 Eigenvalues --- 0.48725 0.50643 0.61872 1.04864 1.20054 Eigenvalues --- 1.36626 RFO step: Lambda=-1.18259672D-03 EMin= 2.72919905D-03 Quartic linear search produced a step of -0.08824. Iteration 1 RMS(Cart)= 0.01070112 RMS(Int)= 0.00242154 Iteration 2 RMS(Cart)= 0.00027778 RMS(Int)= 0.00007426 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69109 -0.01252 -0.00176 -0.01088 -0.01270 2.67839 R2 2.64013 -0.00249 -0.00001 -0.00135 -0.00135 2.63877 R3 2.76390 0.00514 0.00097 0.00321 0.00414 2.76804 R4 2.64662 -0.00710 -0.00049 -0.00598 -0.00646 2.64016 R5 2.79337 -0.00315 0.00024 -0.00290 -0.00268 2.79069 R6 2.64414 0.00014 0.00005 -0.00118 -0.00113 2.64300 R7 2.05452 0.00008 0.00005 -0.00050 -0.00045 2.05407 R8 2.64586 -0.00268 -0.00014 -0.00119 -0.00134 2.64452 R9 2.05781 0.00006 0.00000 -0.00021 -0.00021 2.05760 R10 2.64167 0.00145 0.00021 0.00029 0.00049 2.64216 R11 2.05826 0.00006 0.00002 -0.00001 0.00001 2.05827 R12 2.05485 0.00028 0.00008 0.00027 0.00035 2.05521 R13 2.09333 0.00228 0.00003 0.00413 0.00416 2.09750 R14 3.52748 0.00216 0.00185 -0.00462 -0.00273 3.52475 R15 2.08800 -0.00098 -0.00033 0.00223 0.00191 2.08990 R16 3.45293 0.00483 0.00031 0.00383 0.00419 3.45712 R17 2.11015 -0.00195 -0.00091 0.00351 0.00259 2.11274 R18 2.08755 0.00127 0.00129 0.01581 0.01710 2.10465 R19 2.76541 0.00873 0.00211 -0.00206 0.00005 2.76546 R20 2.78590 -0.00159 -0.00071 0.00348 0.00277 2.78867 A1 2.09789 0.00099 0.00011 0.00114 0.00124 2.09913 A2 1.97774 -0.00073 0.00045 -0.00294 -0.00265 1.97508 A3 2.20752 -0.00027 -0.00058 0.00163 0.00102 2.20855 A4 2.09397 0.00248 0.00041 0.00174 0.00213 2.09610 A5 1.97374 0.00145 0.00148 -0.00026 0.00107 1.97481 A6 2.21545 -0.00391 -0.00192 -0.00133 -0.00328 2.21217 A7 2.08021 0.00040 -0.00003 0.00084 0.00080 2.08102 A8 2.09815 0.00002 0.00032 -0.00064 -0.00032 2.09783 A9 2.10481 -0.00042 -0.00028 -0.00018 -0.00047 2.10434 A10 2.10607 -0.00140 -0.00017 -0.00090 -0.00109 2.10498 A11 2.09334 0.00000 -0.00033 -0.00056 -0.00089 2.09245 A12 2.08377 0.00140 0.00050 0.00147 0.00198 2.08575 A13 2.10622 -0.00193 -0.00020 -0.00209 -0.00231 2.10390 A14 2.08550 0.00134 0.00037 0.00142 0.00180 2.08730 A15 2.09147 0.00059 -0.00017 0.00067 0.00051 2.09198 A16 2.08110 -0.00050 -0.00007 -0.00025 -0.00033 2.08076 A17 2.09752 0.00047 0.00017 0.00060 0.00076 2.09828 A18 2.10457 0.00003 -0.00010 -0.00034 -0.00044 2.10413 A19 1.92125 0.00043 0.00221 -0.00084 0.00140 1.92265 A20 1.94910 0.00207 -0.00156 0.00363 0.00206 1.95117 A21 2.01208 -0.00134 -0.00046 -0.00257 -0.00304 2.00904 A22 1.86493 -0.00170 -0.00007 -0.00109 -0.00114 1.86379 A23 1.77909 0.00050 -0.00001 0.00250 0.00249 1.78158 A24 1.92477 -0.00019 0.00013 -0.00174 -0.00163 1.92314 A25 1.96417 0.00329 -0.00132 0.00348 0.00225 1.96642 A26 1.91117 -0.00043 0.00151 0.00821 0.00977 1.92094 A27 1.98177 -0.00034 -0.00162 0.00022 -0.00146 1.98031 A28 1.92478 -0.00250 -0.00055 -0.00632 -0.00693 1.91785 A29 1.90886 -0.00146 -0.00064 0.00203 0.00142 1.91028 A30 1.76285 0.00103 0.00299 -0.00913 -0.00615 1.75670 A31 1.54899 -0.00591 0.00097 -0.00666 -0.00586 1.54314 A32 1.47319 0.00661 -0.00112 0.01753 0.01637 1.48956 A33 3.07978 -0.01515 0.00275 -0.02368 -0.02103 3.05875 A34 2.86196 0.00087 0.00022 0.00619 0.00628 2.86824 A35 1.54118 -0.00673 0.00173 -0.01568 -0.01409 1.52709 A36 1.72675 0.00769 -0.00176 0.00635 0.00483 1.73158 D1 -0.04765 0.00097 0.00118 0.01272 0.01392 -0.03373 D2 3.10171 -0.00034 -0.00192 -0.00690 -0.00877 3.09294 D3 3.08528 0.00075 -0.00022 -0.00665 -0.00682 3.07846 D4 -0.04854 -0.00057 -0.00333 -0.02627 -0.02952 -0.07806 D5 0.02782 -0.00046 -0.00055 -0.00798 -0.00855 0.01927 D6 -3.11340 -0.00055 -0.00084 -0.01299 -0.01384 -3.12725 D7 -3.10388 -0.00021 0.00103 0.01417 0.01521 -3.08867 D8 0.03808 -0.00029 0.00074 0.00916 0.00992 0.04800 D9 -1.94049 0.00035 0.00108 0.02772 0.02880 -1.91169 D10 0.12805 -0.00019 0.00141 0.02811 0.02960 0.15765 D11 2.34267 0.00025 -0.00015 0.02672 0.02657 2.36924 D12 1.19179 0.00012 -0.00042 0.00689 0.00650 1.19829 D13 -3.02285 -0.00042 -0.00008 0.00728 0.00730 -3.01555 D14 -0.80823 0.00002 -0.00164 0.00589 0.00427 -0.80396 D15 0.03274 -0.00086 -0.00111 -0.00905 -0.01017 0.02257 D16 -3.10441 -0.00092 -0.00119 -0.01331 -0.01450 -3.11892 D17 -3.11780 0.00068 0.00240 0.01354 0.01590 -3.10189 D18 0.02824 0.00062 0.00232 0.00928 0.01157 0.03981 D19 -0.05473 0.00127 0.00363 0.01323 0.01684 -0.03789 D20 -2.20206 0.00252 0.00416 0.01299 0.01707 -2.18499 D21 2.12569 0.00171 0.00048 0.01902 0.01943 2.14513 D22 3.09528 -0.00019 0.00031 -0.00806 -0.00770 3.08758 D23 0.94795 0.00106 0.00084 -0.00829 -0.00747 0.94048 D24 -1.00748 0.00025 -0.00283 -0.00226 -0.00510 -1.01258 D25 0.00111 0.00026 0.00044 0.00090 0.00132 0.00243 D26 -3.13633 0.00013 0.00016 0.00084 0.00099 -3.13535 D27 3.13824 0.00032 0.00052 0.00517 0.00567 -3.13927 D28 0.00080 0.00019 0.00023 0.00512 0.00534 0.00614 D29 -0.02099 0.00038 0.00020 0.00393 0.00413 -0.01687 D30 3.11970 0.00024 0.00042 0.00427 0.00469 3.12440 D31 3.11647 0.00051 0.00048 0.00398 0.00445 3.12092 D32 -0.02601 0.00037 0.00070 0.00432 0.00502 -0.02100 D33 0.00617 -0.00021 -0.00013 -0.00025 -0.00038 0.00579 D34 -3.13579 -0.00012 0.00016 0.00477 0.00493 -3.13086 D35 -3.13452 -0.00007 -0.00035 -0.00060 -0.00095 -3.13547 D36 0.00670 0.00002 -0.00006 0.00443 0.00436 0.01106 D37 -0.13076 0.00120 0.00053 -0.01648 -0.01599 -0.14675 D38 -3.01916 0.00051 0.00022 -0.01834 -0.01824 -3.03740 D39 0.45770 0.00011 0.02147 -0.09323 -0.07178 0.38592 D40 1.97107 0.00185 0.00227 -0.01608 -0.01380 1.95727 D41 -0.91733 0.00116 0.00196 -0.01794 -0.01605 -0.93338 D42 2.55953 0.00076 0.02321 -0.09284 -0.06959 2.48994 D43 -2.39196 0.00148 0.00228 -0.01453 -0.01223 -2.40419 D44 1.00282 0.00079 0.00197 -0.01638 -0.01448 0.98834 D45 -1.80351 0.00039 0.02322 -0.09128 -0.06802 -1.87152 D46 0.10449 -0.00131 -0.00225 0.00214 -0.00005 0.10444 D47 1.23178 0.00078 -0.00338 0.03601 0.03262 1.26440 D48 -3.00279 0.00704 -0.00329 0.01134 0.00772 -2.99508 D49 2.24418 -0.00138 -0.00162 0.01058 0.00909 2.25327 D50 -2.91172 0.00072 -0.00274 0.04446 0.04176 -2.86996 D51 -0.86311 0.00698 -0.00265 0.01978 0.01685 -0.84625 D52 -2.11531 -0.00219 0.00130 -0.00238 -0.00095 -2.11626 D53 -0.98802 -0.00010 0.00017 0.03150 0.03172 -0.95630 D54 1.06060 0.00616 0.00026 0.00682 0.00681 1.06741 Item Value Threshold Converged? Maximum Force 0.015152 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.038023 0.001800 NO RMS Displacement 0.010692 0.001200 NO Predicted change in Energy=-6.233327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.987879 -1.352570 0.101853 2 6 0 -2.603365 -1.348922 -0.201407 3 6 0 -1.916185 -0.138686 -0.324025 4 6 0 -2.604126 1.061384 -0.117385 5 6 0 -3.964348 1.055396 0.211459 6 6 0 -4.663994 -0.150313 0.319388 7 6 0 -4.572011 -2.695806 0.111819 8 6 0 -2.035075 -2.705261 -0.336480 9 1 0 -0.859156 -0.133408 -0.577310 10 1 0 -2.080439 2.010909 -0.215950 11 1 0 -4.480032 1.999019 0.384597 12 1 0 -5.723416 -0.154744 0.565170 13 1 0 -5.244801 -2.826857 -0.761200 14 16 0 -3.264662 -4.020402 -0.011925 15 1 0 -5.249767 -2.906544 0.959944 16 8 0 -4.388222 -4.953308 -0.106209 17 8 0 -2.150332 -4.986260 -0.067486 18 1 0 -1.160454 -2.824700 0.349614 19 1 0 -1.549630 -2.886515 -1.322326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417342 0.000000 3 C 2.438607 1.397113 0.000000 4 C 2.791060 2.411770 1.398618 0.000000 5 C 2.410574 2.793470 2.430545 1.399420 0.000000 6 C 1.396379 2.440099 2.822157 2.429410 1.398172 7 C 1.464783 2.405779 3.712443 4.247538 3.801407 8 C 2.415647 1.476771 2.569357 3.815683 4.262026 9 H 3.425862 2.158945 1.086964 2.164251 3.417255 10 H 3.879732 3.400313 2.158568 1.088835 2.155179 11 H 3.399310 3.882523 3.412512 2.156425 1.089188 12 H 2.159060 3.427597 3.909723 3.416844 2.164225 13 H 2.120904 3.078124 4.300823 4.744057 4.202085 14 S 2.766462 2.758627 4.121106 5.125620 5.128663 15 H 2.177961 3.283042 4.519113 4.889224 4.231962 16 O 3.628894 4.023229 5.416548 6.273726 6.032006 17 O 4.075408 3.667888 4.860001 6.064851 6.314275 18 H 3.197325 2.136244 2.870468 4.171801 4.789160 19 H 3.213461 2.175088 2.946444 4.260253 4.870526 6 7 8 9 10 6 C 0.000000 7 C 2.555598 0.000000 8 C 3.724129 2.576259 0.000000 9 H 3.909111 4.563560 2.838170 0.000000 10 H 3.410605 5.335591 4.717928 2.494034 0.000000 11 H 2.158176 4.703642 5.350515 4.310830 2.473630 12 H 1.087568 2.826350 4.574054 4.996674 4.309465 13 H 2.944299 1.109948 3.239987 5.149987 5.806416 14 S 4.128618 1.865216 1.829431 4.605957 6.149855 15 H 2.889680 1.105929 3.472100 5.415801 5.967304 16 O 4.829694 2.275441 3.262521 5.992301 7.337453 17 O 5.463932 3.338092 2.299695 5.047497 6.999092 18 H 4.407726 3.422263 1.118013 2.862345 4.954730 19 H 4.458844 3.350811 1.113733 2.934519 5.048820 11 12 13 14 15 11 H 0.000000 12 H 2.493453 0.000000 13 H 5.018646 3.021344 0.000000 14 S 6.153680 4.617555 2.430414 0.000000 15 H 4.998807 2.820034 1.722995 2.475045 0.000000 16 O 6.970234 5.025903 2.384226 1.463417 2.463368 17 O 7.377398 6.042410 3.836665 1.475703 3.871347 18 H 5.855688 5.291101 4.232707 2.447061 4.135418 19 H 5.947208 5.333451 3.738009 2.438070 4.347433 16 17 18 19 16 O 0.000000 17 O 2.238467 0.000000 18 H 3.893229 2.413747 0.000000 19 H 3.715936 2.518808 1.717749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804104 0.711041 -0.012297 2 6 0 -0.794233 -0.704345 0.061494 3 6 0 -1.998050 -1.412747 0.091748 4 6 0 -3.205654 -0.710744 0.020924 5 6 0 -3.213526 0.684857 -0.082102 6 6 0 -2.014032 1.403129 -0.095757 7 6 0 0.535375 1.300592 0.049471 8 6 0 0.567594 -1.275302 0.078465 9 1 0 -1.992599 -2.496907 0.169591 10 1 0 -4.150186 -1.251672 0.049509 11 1 0 -4.163129 1.213668 -0.152414 12 1 0 -2.020202 2.488422 -0.165793 13 1 0 0.678891 1.823485 1.017960 14 16 0 1.869447 0.002021 -0.064519 15 1 0 0.726386 2.109101 -0.680533 16 8 0 2.797562 1.103286 0.195110 17 8 0 2.842480 -1.098116 -0.208061 18 1 0 0.679157 -2.025578 -0.742872 19 1 0 0.769982 -1.913091 0.968782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7159315 0.6462164 0.5274265 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 338.0824113546 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000123 0.000388 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113096806182E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 0.007545450 0.005552109 0.000263064 2 6 -0.006004409 0.000873217 -0.000094554 3 6 0.000250843 -0.005022275 0.000456015 4 6 -0.002144739 0.001458731 0.000170911 5 6 0.002246362 0.001742940 -0.000048382 6 6 -0.000442993 -0.003386120 -0.000048568 7 6 0.000689938 -0.000983692 0.010409980 8 6 0.007389542 0.007471125 -0.002735972 9 1 0.000474946 0.000328789 0.000089913 10 1 0.000574781 -0.000120459 0.000128925 11 1 -0.000354034 -0.000165781 -0.000216575 12 1 -0.000216956 0.000209507 -0.000059373 13 1 -0.000908697 -0.001842372 -0.000186059 14 16 -0.001924555 -0.008599837 -0.022305973 15 1 0.001729568 0.001555114 -0.000086013 16 8 -0.005427858 -0.003853878 -0.002092737 17 8 0.002121321 0.005372349 0.016021551 18 1 -0.002709810 -0.001998768 -0.001545808 19 1 -0.002888698 0.001409302 0.001879655 ------------------------------------------------------------------- Cartesian Forces: Max 0.022305973 RMS 0.004878523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011177841 RMS 0.002223405 Search for a local minimum. Step number 28 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 27 28 DE= -8.80D-04 DEPred=-6.23D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D+00 5.0601D-01 Trust test= 1.41D+00 RLast= 1.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00787 0.01277 0.01604 0.01917 Eigenvalues --- 0.02084 0.02113 0.02127 0.02186 0.02199 Eigenvalues --- 0.02240 0.02718 0.03771 0.04431 0.05891 Eigenvalues --- 0.07631 0.08672 0.09928 0.11156 0.12286 Eigenvalues --- 0.15795 0.15996 0.16015 0.16034 0.19050 Eigenvalues --- 0.21947 0.22292 0.22954 0.23428 0.24354 Eigenvalues --- 0.24682 0.27424 0.31583 0.32432 0.33647 Eigenvalues --- 0.33675 0.33783 0.33871 0.34965 0.37949 Eigenvalues --- 0.41126 0.42760 0.43586 0.45016 0.45524 Eigenvalues --- 0.47416 0.48759 0.54360 0.67653 1.05068 Eigenvalues --- 1.35414 RFO step: Lambda=-1.79578451D-03 EMin= 4.19421601D-03 Quartic linear search produced a step of 0.85886. Iteration 1 RMS(Cart)= 0.04036147 RMS(Int)= 0.00100723 Iteration 2 RMS(Cart)= 0.00094793 RMS(Int)= 0.00015362 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00015361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67839 -0.00671 -0.01091 -0.00972 -0.02088 2.65751 R2 2.63877 -0.00139 -0.00116 -0.00402 -0.00521 2.63356 R3 2.76804 0.00395 0.00356 0.01221 0.01580 2.78384 R4 2.64016 -0.00289 -0.00555 -0.00606 -0.01167 2.62849 R5 2.79069 -0.00276 -0.00230 -0.00263 -0.00509 2.78560 R6 2.64300 0.00131 -0.00097 0.00754 0.00660 2.64960 R7 2.05407 0.00044 -0.00039 0.00196 0.00157 2.05563 R8 2.64452 -0.00114 -0.00115 -0.00384 -0.00491 2.63961 R9 2.05760 0.00016 -0.00018 0.00011 -0.00007 2.05753 R10 2.64216 0.00181 0.00042 0.00802 0.00849 2.65065 R11 2.05827 -0.00001 0.00001 -0.00035 -0.00034 2.05792 R12 2.05521 0.00020 0.00030 0.00144 0.00174 2.05695 R13 2.09750 0.00091 0.00357 0.00342 0.00699 2.10449 R14 3.52475 0.00113 -0.00235 0.00497 0.00280 3.52755 R15 2.08990 -0.00142 0.00164 -0.01057 -0.00893 2.08097 R16 3.45712 0.00536 0.00360 0.01862 0.02228 3.47940 R17 2.11274 -0.00285 0.00223 -0.00744 -0.00521 2.10753 R18 2.10465 -0.00315 0.01468 -0.02289 -0.00821 2.09644 R19 2.76546 0.00676 0.00004 0.01019 0.01024 2.77570 R20 2.78867 -0.00252 0.00238 -0.00335 -0.00097 2.78770 A1 2.09913 0.00068 0.00107 0.00172 0.00263 2.10175 A2 1.97508 -0.00051 -0.00228 0.00313 0.00044 1.97553 A3 2.20855 -0.00017 0.00088 -0.00393 -0.00277 2.20578 A4 2.09610 0.00172 0.00183 0.00384 0.00559 2.10169 A5 1.97481 0.00059 0.00092 0.00239 0.00275 1.97756 A6 2.21217 -0.00232 -0.00282 -0.00602 -0.00844 2.20373 A7 2.08102 -0.00028 0.00069 -0.00098 -0.00051 2.08051 A8 2.09783 0.00048 -0.00028 0.00673 0.00655 2.10437 A9 2.10434 -0.00020 -0.00040 -0.00575 -0.00606 2.09828 A10 2.10498 -0.00086 -0.00094 -0.00148 -0.00249 2.10249 A11 2.09245 -0.00010 -0.00076 -0.00598 -0.00671 2.08574 A12 2.08575 0.00096 0.00170 0.00748 0.00921 2.09495 A13 2.10390 -0.00083 -0.00198 -0.00154 -0.00357 2.10033 A14 2.08730 0.00077 0.00155 0.00659 0.00817 2.09546 A15 2.09198 0.00006 0.00044 -0.00506 -0.00460 2.08739 A16 2.08076 -0.00042 -0.00028 -0.00073 -0.00119 2.07957 A17 2.09828 0.00042 0.00065 0.00491 0.00564 2.10391 A18 2.10413 0.00000 -0.00038 -0.00419 -0.00450 2.09963 A19 1.92265 0.00026 0.00120 0.01995 0.02130 1.94396 A20 1.95117 0.00174 0.00177 0.00248 0.00403 1.95520 A21 2.00904 -0.00111 -0.00261 -0.02482 -0.02742 1.98162 A22 1.86379 -0.00126 -0.00098 -0.01633 -0.01725 1.84655 A23 1.78158 0.00039 0.00214 0.02224 0.02450 1.80607 A24 1.92314 -0.00020 -0.00140 -0.00129 -0.00289 1.92025 A25 1.96642 0.00247 0.00193 0.00126 0.00285 1.96927 A26 1.92094 -0.00035 0.00840 0.02089 0.02962 1.95056 A27 1.98031 -0.00033 -0.00125 -0.01073 -0.01200 1.96831 A28 1.91785 -0.00209 -0.00596 -0.02469 -0.03067 1.88718 A29 1.91028 -0.00101 0.00122 0.00034 0.00175 1.91203 A30 1.75670 0.00100 -0.00528 0.01317 0.00780 1.76450 A31 1.54314 -0.00422 -0.00503 -0.00639 -0.01168 1.53146 A32 1.48956 0.00415 0.01406 0.00254 0.01666 1.50622 A33 3.05875 -0.01118 -0.01806 -0.01533 -0.03366 3.02509 A34 2.86824 -0.00039 0.00539 0.00342 0.00869 2.87693 A35 1.52709 -0.00542 -0.01211 -0.00441 -0.01676 1.51033 A36 1.73158 0.00659 0.00415 0.01072 0.01508 1.74666 D1 -0.03373 0.00066 0.01196 0.02836 0.04034 0.00662 D2 3.09294 -0.00003 -0.00753 0.04243 0.03491 3.12785 D3 3.07846 0.00061 -0.00586 0.05973 0.05390 3.13236 D4 -0.07806 -0.00008 -0.02535 0.07379 0.04847 -0.02959 D5 0.01927 -0.00035 -0.00734 -0.01354 -0.02085 -0.00158 D6 -3.12725 -0.00027 -0.01189 -0.01711 -0.02903 3.12691 D7 -3.08867 -0.00029 0.01306 -0.04958 -0.03641 -3.12508 D8 0.04800 -0.00021 0.00852 -0.05314 -0.04458 0.00342 D9 -1.91169 0.00030 0.02474 -0.04123 -0.01651 -1.92821 D10 0.15765 0.00000 0.02542 -0.04701 -0.02148 0.13617 D11 2.36924 0.00031 0.02282 -0.06767 -0.04468 2.32457 D12 1.19829 0.00026 0.00558 -0.00739 -0.00188 1.19641 D13 -3.01555 -0.00003 0.00627 -0.01317 -0.00684 -3.02239 D14 -0.80396 0.00028 0.00366 -0.03383 -0.03004 -0.83400 D15 0.02257 -0.00057 -0.00873 -0.02045 -0.02915 -0.00658 D16 -3.11892 -0.00050 -0.01245 -0.02464 -0.03713 3.12714 D17 -3.10189 0.00019 0.01366 -0.03669 -0.02308 -3.12498 D18 0.03981 0.00026 0.00994 -0.04088 -0.03107 0.00874 D19 -0.03789 0.00040 0.01446 -0.06828 -0.05401 -0.09190 D20 -2.18499 0.00161 0.01466 -0.05259 -0.03809 -2.22308 D21 2.14513 0.00079 0.01669 -0.07553 -0.05903 2.08609 D22 3.08758 -0.00030 -0.00661 -0.05298 -0.05967 3.02791 D23 0.94048 0.00091 -0.00641 -0.03729 -0.04375 0.89674 D24 -1.01258 0.00009 -0.00438 -0.06023 -0.06470 -1.07728 D25 0.00243 0.00017 0.00113 -0.00182 -0.00080 0.00163 D26 -3.13535 0.00007 0.00085 -0.00820 -0.00741 3.14043 D27 -3.13927 0.00010 0.00487 0.00239 0.00715 -3.13211 D28 0.00614 0.00000 0.00459 -0.00399 0.00054 0.00668 D29 -0.01687 0.00020 0.00354 0.01680 0.02023 0.00337 D30 3.12440 0.00014 0.00403 0.01960 0.02360 -3.13519 D31 3.12092 0.00030 0.00382 0.02312 0.02684 -3.13542 D32 -0.02100 0.00024 0.00431 0.02592 0.03021 0.00922 D33 0.00579 -0.00008 -0.00033 -0.00884 -0.00915 -0.00336 D34 -3.13086 -0.00016 0.00423 -0.00529 -0.00103 -3.13189 D35 -3.13547 -0.00002 -0.00082 -0.01165 -0.01251 3.13520 D36 0.01106 -0.00011 0.00374 -0.00811 -0.00438 0.00668 D37 -0.14675 0.00054 -0.01374 0.00725 -0.00653 -0.15329 D38 -3.03740 0.00090 -0.01567 0.00183 -0.01394 -3.05134 D39 0.38592 0.00051 -0.06165 0.06455 0.00292 0.38883 D40 1.95727 0.00107 -0.01185 0.02268 0.01080 1.96807 D41 -0.93338 0.00144 -0.01378 0.01725 0.00339 -0.92998 D42 2.48994 0.00105 -0.05976 0.07997 0.02025 2.51019 D43 -2.40419 0.00080 -0.01050 0.03966 0.02918 -2.37501 D44 0.98834 0.00116 -0.01243 0.03424 0.02177 1.01012 D45 -1.87152 0.00077 -0.05842 0.09695 0.03863 -1.83289 D46 0.10444 -0.00042 -0.00004 0.03352 0.03349 0.13793 D47 1.26440 0.00045 0.02802 0.01340 0.04139 1.30579 D48 -2.99508 0.00525 0.00663 0.04539 0.05153 -2.94354 D49 2.25327 -0.00067 0.00781 0.04327 0.05111 2.30437 D50 -2.86996 0.00020 0.03587 0.02315 0.05901 -2.81095 D51 -0.84625 0.00501 0.01448 0.05514 0.06915 -0.77710 D52 -2.11626 -0.00106 -0.00082 0.04650 0.04582 -2.07044 D53 -0.95630 -0.00019 0.02724 0.02638 0.05372 -0.90257 D54 1.06741 0.00461 0.00585 0.05837 0.06387 1.13128 Item Value Threshold Converged? Maximum Force 0.011178 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.148897 0.001800 NO RMS Displacement 0.040652 0.001200 NO Predicted change in Energy=-1.231516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988562 -1.346131 0.083249 2 6 0 -2.612948 -1.343567 -0.208893 3 6 0 -1.912672 -0.144575 -0.291002 4 6 0 -2.596395 1.062384 -0.086844 5 6 0 -3.963948 1.062258 0.197611 6 6 0 -4.669067 -0.147038 0.286388 7 6 0 -4.571450 -2.698575 0.119083 8 6 0 -2.049617 -2.695521 -0.375556 9 1 0 -0.845859 -0.140366 -0.503580 10 1 0 -2.052799 2.003733 -0.148899 11 1 0 -4.489708 2.003830 0.349117 12 1 0 -5.736558 -0.145967 0.499159 13 1 0 -5.258186 -2.867618 -0.741166 14 16 0 -3.265857 -4.027031 -0.004163 15 1 0 -5.210928 -2.878722 0.997298 16 8 0 -4.379369 -4.983722 -0.052244 17 8 0 -2.123002 -4.958931 -0.044529 18 1 0 -1.154526 -2.853011 0.270821 19 1 0 -1.616443 -2.859019 -1.383711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406295 0.000000 3 C 2.427575 1.390940 0.000000 4 C 2.787115 2.409102 1.402108 0.000000 5 C 2.411229 2.788986 2.429593 1.396824 0.000000 6 C 1.393620 2.429940 2.816221 2.428575 1.402666 7 C 1.473142 2.404026 3.709473 4.253007 3.810393 8 C 2.406421 1.474075 2.556019 3.808435 4.256065 9 H 3.416844 2.158041 1.087795 2.164406 3.414741 10 H 3.875907 3.394375 2.157557 1.088799 2.158456 11 H 3.397657 3.877973 3.415627 2.158939 1.089006 12 H 2.160756 3.419433 3.904672 3.415280 2.166307 13 H 2.146283 3.098924 4.337059 4.791470 4.242674 14 S 2.777979 2.769329 4.121511 5.133923 5.140906 15 H 2.162984 3.249784 4.473676 4.852162 4.210201 16 O 3.661032 4.049136 5.436814 6.303618 6.065384 17 O 4.068041 3.652111 4.825247 6.040044 6.300987 18 H 3.215218 2.153031 2.868110 4.187748 4.819497 19 H 3.172972 2.160975 2.941084 4.244947 4.836091 6 7 8 9 10 6 C 0.000000 7 C 2.558879 0.000000 8 C 3.714088 2.569887 0.000000 9 H 3.903974 4.562036 2.827410 0.000000 10 H 3.414695 5.341078 4.704718 2.485892 0.000000 11 H 2.159245 4.708737 5.344445 4.313039 2.487276 12 H 1.088490 2.831562 4.567153 4.992440 4.314078 13 H 2.967235 1.113648 3.233915 5.192590 5.861343 14 S 4.136153 1.866697 1.841220 4.605646 6.153257 15 H 2.874214 1.101202 3.451402 5.367035 5.926712 16 O 4.857171 2.299597 3.281484 6.012279 7.365242 17 O 5.454013 3.336297 2.288665 5.006036 6.963799 18 H 4.435598 3.423777 1.115256 2.837854 4.956916 19 H 4.411642 3.319066 1.109390 2.959647 5.036022 11 12 13 14 15 11 H 0.000000 12 H 2.489734 0.000000 13 H 5.050770 3.028965 0.000000 14 S 6.163919 4.628213 2.420080 0.000000 15 H 4.977912 2.827080 1.739141 2.470797 0.000000 16 O 6.999939 5.054689 2.392662 1.468835 2.494805 17 O 7.364529 6.043013 3.832528 1.475190 3.866259 18 H 5.892238 5.326842 4.226625 2.431391 4.121023 19 H 5.908100 5.280265 3.698004 2.447033 4.311602 16 17 18 19 16 O 0.000000 17 O 2.256516 0.000000 18 H 3.878648 2.339293 0.000000 19 H 3.731075 2.541582 1.717813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809777 0.709916 0.005899 2 6 0 -0.800065 -0.694608 0.075770 3 6 0 -1.993659 -1.408658 0.062350 4 6 0 -3.207452 -0.710921 -0.013661 5 6 0 -3.219438 0.684406 -0.077189 6 6 0 -2.015671 1.404378 -0.069727 7 6 0 0.538618 1.301957 0.044201 8 6 0 0.557449 -1.266365 0.131864 9 1 0 -1.988560 -2.495690 0.102762 10 1 0 -4.144633 -1.265025 -0.025590 11 1 0 -4.166180 1.219964 -0.130036 12 1 0 -2.026056 2.492068 -0.110148 13 1 0 0.716704 1.844722 1.000184 14 16 0 1.876225 0.004085 -0.060173 15 1 0 0.701825 2.074198 -0.723688 16 8 0 2.827152 1.103492 0.150820 17 8 0 2.815145 -1.123149 -0.214956 18 1 0 0.710273 -2.046169 -0.650662 19 1 0 0.738626 -1.852796 1.055997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7147751 0.6450278 0.5264240 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 338.0064563408 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001566 -0.000198 0.001001 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) = 0.988594121412E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 -0.004165493 -0.001152793 0.000705195 2 6 0.002335473 -0.003529304 0.000002127 3 6 0.002611223 0.002689114 0.000289412 4 6 0.000220767 0.000022850 0.000083381 5 6 -0.000492255 -0.000880711 0.000006262 6 6 -0.001234832 0.001052809 -0.000313971 7 6 0.002365306 -0.000746476 0.007318753 8 6 0.005232741 0.002834867 -0.003304676 9 1 0.000052180 0.000066284 -0.000472971 10 1 -0.000120691 0.000141286 -0.000151402 11 1 0.000159292 -0.000105993 0.000130142 12 1 0.000462355 -0.000049108 0.000345310 13 1 0.000148520 0.000518677 0.002408442 14 16 -0.001779504 -0.006522290 -0.020307523 15 1 -0.000778828 0.000250728 0.000580770 16 8 0.000536163 0.001368191 -0.002434793 17 8 -0.002384140 0.002971836 0.015528620 18 1 -0.001368159 0.000519776 -0.000995482 19 1 -0.001800117 0.000550258 0.000582403 ------------------------------------------------------------------- Cartesian Forces: Max 0.020307523 RMS 0.003968555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005496975 RMS 0.001330583 Search for a local minimum. Step number 29 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 27 28 29 DE= -1.42D-03 DEPred=-1.23D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D+00 8.3921D-01 Trust test= 1.16D+00 RLast= 2.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00836 0.01574 0.01603 0.01930 Eigenvalues --- 0.02085 0.02119 0.02129 0.02188 0.02239 Eigenvalues --- 0.02270 0.02786 0.03961 0.04206 0.06282 Eigenvalues --- 0.07491 0.09001 0.09881 0.10981 0.12596 Eigenvalues --- 0.15737 0.15995 0.16015 0.16033 0.19202 Eigenvalues --- 0.21559 0.21965 0.22331 0.23432 0.24386 Eigenvalues --- 0.24639 0.27295 0.28673 0.32107 0.33647 Eigenvalues --- 0.33663 0.33814 0.33867 0.34743 0.37581 Eigenvalues --- 0.41034 0.43225 0.43749 0.44744 0.45466 Eigenvalues --- 0.48383 0.48798 0.61967 0.65837 1.04914 Eigenvalues --- 1.36956 RFO step: Lambda=-7.70446134D-04 EMin= 4.47595299D-03 Quartic linear search produced a step of 0.28872. Iteration 1 RMS(Cart)= 0.01505077 RMS(Int)= 0.00068528 Iteration 2 RMS(Cart)= 0.00024367 RMS(Int)= 0.00014229 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00014229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 0.00280 -0.00603 0.00445 -0.00149 2.65602 R2 2.63356 0.00043 -0.00151 -0.00018 -0.00169 2.63187 R3 2.78384 -0.00136 0.00456 -0.00062 0.00400 2.78784 R4 2.62849 0.00319 -0.00337 0.00319 -0.00019 2.62830 R5 2.78560 -0.00145 -0.00147 -0.00253 -0.00397 2.78163 R6 2.64960 0.00023 0.00190 0.00009 0.00201 2.65161 R7 2.05563 0.00014 0.00045 0.00030 0.00075 2.05638 R8 2.63961 0.00087 -0.00142 0.00044 -0.00095 2.63866 R9 2.05753 0.00007 -0.00002 0.00004 0.00003 2.05756 R10 2.65065 -0.00029 0.00245 -0.00097 0.00150 2.65215 R11 2.05792 -0.00015 -0.00010 -0.00031 -0.00041 2.05751 R12 2.05695 -0.00039 0.00050 -0.00065 -0.00015 2.05680 R13 2.10449 -0.00203 0.00202 -0.00468 -0.00266 2.10183 R14 3.52755 0.00022 0.00081 -0.00161 -0.00085 3.52669 R15 2.08097 0.00087 -0.00258 0.00161 -0.00097 2.08000 R16 3.47940 0.00504 0.00643 0.01298 0.01930 3.49871 R17 2.10753 -0.00175 -0.00150 -0.00322 -0.00472 2.10281 R18 2.09644 -0.00131 -0.00237 -0.00064 -0.00301 2.09343 R19 2.77570 -0.00122 0.00296 -0.00859 -0.00563 2.77006 R20 2.78770 -0.00415 -0.00028 -0.00063 -0.00091 2.78679 A1 2.10175 -0.00004 0.00076 0.00207 0.00277 2.10453 A2 1.97553 -0.00028 0.00013 -0.00379 -0.00372 1.97181 A3 2.20578 0.00032 -0.00080 0.00173 0.00100 2.20678 A4 2.10169 -0.00012 0.00162 -0.00057 0.00100 2.10270 A5 1.97756 -0.00049 0.00079 -0.00147 -0.00076 1.97680 A6 2.20373 0.00061 -0.00244 0.00195 -0.00038 2.20335 A7 2.08051 -0.00102 -0.00015 -0.00260 -0.00280 2.07771 A8 2.10437 0.00055 0.00189 0.00160 0.00351 2.10788 A9 2.09828 0.00047 -0.00175 0.00104 -0.00069 2.09759 A10 2.10249 0.00042 -0.00072 0.00160 0.00088 2.10337 A11 2.08574 -0.00007 -0.00194 -0.00054 -0.00248 2.08326 A12 2.09495 -0.00036 0.00266 -0.00106 0.00160 2.09655 A13 2.10033 0.00107 -0.00103 0.00248 0.00144 2.10177 A14 2.09546 -0.00060 0.00236 -0.00138 0.00098 2.09645 A15 2.08739 -0.00047 -0.00133 -0.00110 -0.00243 2.08496 A16 2.07957 -0.00032 -0.00034 -0.00292 -0.00331 2.07626 A17 2.10391 0.00013 0.00163 0.00148 0.00312 2.10704 A18 2.09963 0.00019 -0.00130 0.00151 0.00022 2.09985 A19 1.94396 -0.00123 0.00615 -0.00831 -0.00212 1.94184 A20 1.95520 0.00174 0.00116 0.00654 0.00743 1.96263 A21 1.98162 -0.00019 -0.00792 0.00137 -0.00644 1.97518 A22 1.84655 0.00054 -0.00498 0.00423 -0.00070 1.84585 A23 1.80607 -0.00028 0.00707 -0.00528 0.00180 1.80787 A24 1.92025 -0.00071 -0.00083 0.00065 -0.00013 1.92012 A25 1.96927 0.00051 0.00082 0.00274 0.00320 1.97246 A26 1.95056 -0.00117 0.00855 -0.00525 0.00334 1.95390 A27 1.96831 0.00042 -0.00346 -0.00165 -0.00491 1.96341 A28 1.88718 0.00031 -0.00885 -0.00162 -0.01028 1.87689 A29 1.91203 -0.00059 0.00051 0.00095 0.00150 1.91353 A30 1.76450 0.00051 0.00225 0.00496 0.00716 1.77167 A31 1.53146 -0.00154 -0.00337 -0.00691 -0.01009 1.52137 A32 1.50622 0.00086 0.00481 0.01222 0.01711 1.52332 A33 3.02509 -0.00550 -0.00972 -0.02466 -0.03429 2.99080 A34 2.87693 -0.00201 0.00251 -0.00761 -0.00509 2.87184 A35 1.51033 -0.00305 -0.00484 -0.01262 -0.01699 1.49334 A36 1.74666 0.00438 0.00435 0.01077 0.01467 1.76133 D1 0.00662 -0.00001 0.01165 -0.01084 0.00084 0.00746 D2 3.12785 -0.00014 0.01008 -0.01522 -0.00517 3.12268 D3 3.13236 -0.00026 0.01556 -0.01028 0.00535 3.13771 D4 -0.02959 -0.00038 0.01399 -0.01465 -0.00066 -0.03026 D5 -0.00158 -0.00006 -0.00602 0.00678 0.00077 -0.00081 D6 3.12691 0.00015 -0.00838 0.01301 0.00463 3.13155 D7 -3.12508 0.00023 -0.01051 0.00618 -0.00434 -3.12942 D8 0.00342 0.00044 -0.01287 0.01242 -0.00048 0.00294 D9 -1.92821 -0.00032 -0.00477 0.01716 0.01240 -1.91580 D10 0.13617 0.00069 -0.00620 0.02127 0.01501 0.15119 D11 2.32457 0.00100 -0.01290 0.02862 0.01573 2.34029 D12 1.19641 -0.00059 -0.00054 0.01776 0.01724 1.21365 D13 -3.02239 0.00042 -0.00198 0.02187 0.01985 -3.00255 D14 -0.83400 0.00073 -0.00867 0.02922 0.02056 -0.81344 D15 -0.00658 0.00002 -0.00842 0.00600 -0.00245 -0.00903 D16 3.12714 0.00021 -0.01072 0.01241 0.00165 3.12879 D17 -3.12498 0.00018 -0.00666 0.01103 0.00440 -3.12058 D18 0.00874 0.00037 -0.00897 0.01744 0.00850 0.01724 D19 -0.09190 0.00014 -0.01559 0.00237 -0.01309 -0.10499 D20 -2.22308 0.00023 -0.01100 0.00641 -0.00445 -2.22753 D21 2.08609 0.00008 -0.01704 0.00453 -0.01245 2.07364 D22 3.02791 -0.00001 -0.01723 -0.00234 -0.01950 3.00842 D23 0.89674 0.00008 -0.01263 0.00169 -0.01086 0.88588 D24 -1.07728 -0.00007 -0.01868 -0.00019 -0.01886 -1.09614 D25 0.00163 0.00005 -0.00023 0.00274 0.00250 0.00413 D26 3.14043 0.00010 -0.00214 0.00378 0.00164 -3.14112 D27 -3.13211 -0.00014 0.00207 -0.00365 -0.00159 -3.13371 D28 0.00668 -0.00009 0.00016 -0.00261 -0.00246 0.00423 D29 0.00337 -0.00012 0.00584 -0.00674 -0.00092 0.00244 D30 -3.13519 -0.00011 0.00681 -0.00700 -0.00021 -3.13539 D31 -3.13542 -0.00016 0.00775 -0.00779 -0.00004 -3.13546 D32 0.00922 -0.00016 0.00872 -0.00805 0.00067 0.00989 D33 -0.00336 0.00012 -0.00264 0.00194 -0.00072 -0.00408 D34 -3.13189 -0.00008 -0.00030 -0.00428 -0.00459 -3.13648 D35 3.13520 0.00012 -0.00361 0.00220 -0.00143 3.13378 D36 0.00668 -0.00009 -0.00127 -0.00402 -0.00530 0.00138 D37 -0.15329 -0.00041 -0.00189 -0.01593 -0.01764 -0.17092 D38 -3.05134 0.00148 -0.00402 -0.00543 -0.00932 -3.06067 D39 0.38883 0.00161 0.00084 0.01055 0.01135 0.40019 D40 1.96807 -0.00056 0.00312 -0.01958 -0.01637 1.95170 D41 -0.92998 0.00133 0.00098 -0.00907 -0.00806 -0.93804 D42 2.51019 0.00146 0.00585 0.00691 0.01262 2.52281 D43 -2.37501 -0.00093 0.00842 -0.02326 -0.01471 -2.38972 D44 1.01012 0.00096 0.00629 -0.01275 -0.00640 1.00372 D45 -1.83289 0.00109 0.01115 0.00323 0.01428 -1.81861 D46 0.13793 0.00012 0.00967 0.00766 0.01710 0.15503 D47 1.30579 0.00073 0.01195 0.04282 0.05476 1.36056 D48 -2.94354 0.00316 0.01488 0.02304 0.03852 -2.90502 D49 2.30437 -0.00081 0.01476 0.00162 0.01604 2.32041 D50 -2.81095 -0.00019 0.01704 0.03677 0.05370 -2.75725 D51 -0.77710 0.00223 0.01997 0.01699 0.03746 -0.73964 D52 -2.07044 -0.00035 0.01323 0.00704 0.01999 -2.05044 D53 -0.90257 0.00027 0.01551 0.04219 0.05766 -0.84492 D54 1.13128 0.00269 0.01844 0.02241 0.04141 1.17269 Item Value Threshold Converged? Maximum Force 0.005497 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.090741 0.001800 NO RMS Displacement 0.015061 0.001200 NO Predicted change in Energy=-4.154986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990237 -1.343546 0.075446 2 6 0 -2.615708 -1.342970 -0.218017 3 6 0 -1.910790 -0.146312 -0.292356 4 6 0 -2.593918 1.060977 -0.080979 5 6 0 -3.960669 1.061590 0.204854 6 6 0 -4.669955 -0.146614 0.287616 7 6 0 -4.571592 -2.699039 0.107886 8 6 0 -2.056746 -2.694178 -0.386854 9 1 0 -0.844096 -0.140936 -0.507516 10 1 0 -2.047241 2.000849 -0.138391 11 1 0 -4.485521 2.002487 0.362037 12 1 0 -5.736265 -0.143795 0.505830 13 1 0 -5.247578 -2.868775 -0.758898 14 16 0 -3.271966 -4.034522 0.006250 15 1 0 -5.221048 -2.870962 0.979759 16 8 0 -4.371041 -5.003327 -0.040459 17 8 0 -2.104808 -4.935907 0.003489 18 1 0 -1.160318 -2.856324 0.252174 19 1 0 -1.638399 -2.856284 -1.399732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405508 0.000000 3 C 2.427498 1.390837 0.000000 4 C 2.784943 2.407949 1.403171 0.000000 5 C 2.408797 2.787410 2.430689 1.396320 0.000000 6 C 1.392723 2.430405 2.819461 2.429830 1.403459 7 C 1.475259 2.402212 3.708973 4.252598 3.811164 8 C 2.403397 1.471974 2.553792 3.805693 4.252157 9 H 3.418233 2.160394 1.088191 2.165272 3.415635 10 H 3.873750 3.392731 2.156995 1.088812 2.158988 11 H 3.394610 3.876177 3.416841 2.158904 1.088789 12 H 2.161770 3.420505 3.907860 3.416163 2.167091 13 H 2.145545 3.089883 4.331700 4.790036 4.246496 14 S 2.786046 2.779464 4.130392 5.141154 5.146272 15 H 2.160018 3.249188 4.472113 4.846351 4.201666 16 O 3.681364 4.063365 5.450402 6.319461 6.083733 17 O 4.057719 3.635833 4.802644 6.017390 6.281301 18 H 3.213748 2.151622 2.864243 4.184668 4.816042 19 H 3.161593 2.154461 2.940141 4.242294 4.828807 6 7 8 9 10 6 C 0.000000 7 C 2.560635 0.000000 8 C 3.711315 2.563054 0.000000 9 H 3.907616 4.562547 2.829156 0.000000 10 H 3.416389 5.340595 4.701607 2.484161 0.000000 11 H 2.158284 4.709177 5.340267 4.313972 2.489104 12 H 1.088413 2.836212 4.565107 4.996018 4.315487 13 H 2.973046 1.112242 3.217191 5.186034 5.860071 14 S 4.141179 1.866246 1.851435 4.617198 6.160079 15 H 2.864408 1.100688 3.451332 5.368681 5.920967 16 O 4.876950 2.317751 3.287571 6.024975 7.380252 17 O 5.440408 3.331592 2.275968 4.984202 6.938446 18 H 4.434111 3.417946 1.112758 2.837332 4.952909 19 H 4.402248 3.301705 1.107797 2.966493 5.034867 11 12 13 14 15 11 H 0.000000 12 H 2.488286 0.000000 13 H 5.056325 3.043661 0.000000 14 S 6.168045 4.632506 2.418153 0.000000 15 H 4.967201 2.815581 1.738861 2.469922 0.000000 16 O 7.018300 5.077137 2.416772 1.465855 2.512039 17 O 7.344227 6.033587 3.838135 1.474707 3.863684 18 H 5.888726 5.325547 4.210478 2.430573 4.125424 19 H 5.900643 5.270794 3.665651 2.456332 4.300880 16 17 18 19 16 O 0.000000 17 O 2.267662 0.000000 18 H 3.873500 2.297515 0.000000 19 H 3.731587 2.551744 1.719696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812449 0.711184 0.014651 2 6 0 -0.802436 -0.692277 0.089804 3 6 0 -1.994475 -1.408460 0.066320 4 6 0 -3.207709 -0.709120 -0.022430 5 6 0 -3.218779 0.685459 -0.091249 6 6 0 -2.015318 1.407353 -0.075529 7 6 0 0.539549 1.299886 0.058466 8 6 0 0.553556 -1.261336 0.154347 9 1 0 -1.991784 -2.495677 0.112272 10 1 0 -4.144000 -1.264578 -0.040749 11 1 0 -4.164179 1.221860 -0.154135 12 1 0 -2.026238 2.494610 -0.124467 13 1 0 0.716177 1.833418 1.018272 14 16 0 1.882823 0.009646 -0.058879 15 1 0 0.697670 2.078679 -0.703106 16 8 0 2.846450 1.094661 0.148239 17 8 0 2.790171 -1.137334 -0.248401 18 1 0 0.712644 -2.045852 -0.618606 19 1 0 0.729936 -1.831551 1.087598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7087474 0.6443879 0.5262631 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 337.9635028751 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000118 0.000880 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) = 0.913537929108E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 -0.004878171 -0.003229982 0.000899334 2 6 0.003112831 -0.002780218 0.000525642 3 6 0.001849629 0.003544886 0.000054125 4 6 0.000869689 -0.000464011 -0.000029886 5 6 -0.001009677 -0.000961814 -0.000035289 6 6 -0.000791980 0.001610895 -0.000168322 7 6 0.001276397 -0.002064133 0.008164370 8 6 0.003595140 0.001801384 -0.005172181 9 1 -0.000275997 -0.000140695 -0.000261663 10 1 -0.000282809 0.000230565 -0.000106159 11 1 0.000238773 0.000075378 0.000169179 12 1 0.000533205 -0.000102937 0.000153033 13 1 -0.000155515 0.000407652 0.001911005 14 16 0.004100592 -0.000695303 -0.019775799 15 1 -0.001087882 0.000008291 0.000847267 16 8 0.000391958 0.001903587 -0.003223946 17 8 -0.005734446 0.000109715 0.016199932 18 1 -0.000244938 0.000754504 -0.000559773 19 1 -0.001506799 -0.000007763 0.000409129 ------------------------------------------------------------------- Cartesian Forces: Max 0.019775799 RMS 0.004013331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635914 RMS 0.001202474 Search for a local minimum. Step number 30 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 27 28 29 30 DE= -7.51D-04 DEPred=-4.15D-04 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.4932D-01 Trust test= 1.81D+00 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 ITU= 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00779 0.01423 0.01834 0.01978 Eigenvalues --- 0.02086 0.02118 0.02139 0.02188 0.02234 Eigenvalues --- 0.02295 0.02719 0.03052 0.04135 0.06560 Eigenvalues --- 0.07274 0.08937 0.09949 0.11227 0.12585 Eigenvalues --- 0.15371 0.15996 0.16029 0.16033 0.16300 Eigenvalues --- 0.21957 0.22218 0.23093 0.23416 0.24391 Eigenvalues --- 0.24619 0.27584 0.30394 0.32221 0.33648 Eigenvalues --- 0.33659 0.33803 0.34108 0.34611 0.37132 Eigenvalues --- 0.42094 0.43576 0.44143 0.45342 0.46550 Eigenvalues --- 0.48662 0.49435 0.64277 0.70411 1.06004 Eigenvalues --- 1.36932 RFO step: Lambda=-1.48518576D-03 EMin= 4.09086266D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04308311 RMS(Int)= 0.00808352 Iteration 2 RMS(Cart)= 0.00262871 RMS(Int)= 0.00195958 Iteration 3 RMS(Cart)= 0.00009581 RMS(Int)= 0.00195796 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00195796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65602 0.00365 -0.00298 -0.00634 -0.00700 2.64902 R2 2.63187 0.00080 -0.00339 -0.00259 -0.00598 2.62588 R3 2.78784 -0.00247 0.00800 0.00380 0.01253 2.80036 R4 2.62830 0.00320 -0.00039 -0.00427 -0.00465 2.62365 R5 2.78163 -0.00036 -0.00794 0.00122 -0.00566 2.77597 R6 2.65161 -0.00025 0.00402 0.00104 0.00507 2.65667 R7 2.05638 -0.00022 0.00150 -0.00090 0.00059 2.05698 R8 2.63866 0.00089 -0.00190 -0.00431 -0.00622 2.63244 R9 2.05756 0.00006 0.00005 0.00015 0.00020 2.05776 R10 2.65215 -0.00052 0.00300 0.00250 0.00549 2.65764 R11 2.05751 -0.00003 -0.00082 0.00052 -0.00030 2.05721 R12 2.05680 -0.00049 -0.00029 -0.00053 -0.00082 2.05598 R13 2.10183 -0.00146 -0.00531 -0.00260 -0.00791 2.09392 R14 3.52669 -0.00097 -0.00171 0.00777 0.00468 3.53137 R15 2.08000 0.00131 -0.00194 -0.00364 -0.00559 2.07441 R16 3.49871 0.00430 0.03861 0.02616 0.06303 3.56173 R17 2.10281 -0.00063 -0.00944 -0.00777 -0.01721 2.08560 R18 2.09343 -0.00094 -0.00602 -0.00760 -0.01363 2.07981 R19 2.77006 -0.00145 -0.01126 0.00251 -0.00875 2.76131 R20 2.78679 -0.00464 -0.00182 -0.01037 -0.01220 2.77460 A1 2.10453 -0.00043 0.00555 0.00132 0.00658 2.11111 A2 1.97181 0.00026 -0.00743 0.00270 -0.00423 1.96758 A3 2.20678 0.00017 0.00201 -0.00384 -0.00238 2.20440 A4 2.10270 -0.00048 0.00201 0.00020 0.00182 2.10451 A5 1.97680 -0.00063 -0.00152 0.00529 0.00461 1.98141 A6 2.20335 0.00111 -0.00076 -0.00542 -0.00675 2.19660 A7 2.07771 -0.00053 -0.00560 0.00078 -0.00466 2.07305 A8 2.10788 0.00010 0.00702 0.00118 0.00810 2.11599 A9 2.09759 0.00042 -0.00138 -0.00197 -0.00344 2.09415 A10 2.10337 0.00044 0.00175 -0.00067 0.00124 2.10461 A11 2.08326 0.00012 -0.00496 -0.00196 -0.00700 2.07626 A12 2.09655 -0.00056 0.00320 0.00263 0.00575 2.10230 A13 2.10177 0.00092 0.00288 -0.00102 0.00201 2.10378 A14 2.09645 -0.00068 0.00196 0.00216 0.00405 2.10050 A15 2.08496 -0.00024 -0.00485 -0.00114 -0.00606 2.07890 A16 2.07626 0.00008 -0.00661 -0.00063 -0.00710 2.06917 A17 2.10704 -0.00013 0.00625 0.00201 0.00818 2.11521 A18 2.09985 0.00005 0.00044 -0.00141 -0.00106 2.09879 A19 1.94184 -0.00126 -0.00424 0.00902 0.00522 1.94706 A20 1.96263 0.00111 0.01486 -0.00028 0.01151 1.97414 A21 1.97518 0.00034 -0.01287 -0.00636 -0.01791 1.95727 A22 1.84585 0.00093 -0.00141 -0.00533 -0.00634 1.83951 A23 1.80787 -0.00037 0.00359 0.00270 0.00590 1.81377 A24 1.92012 -0.00086 -0.00026 0.00065 0.00190 1.92202 A25 1.97246 -0.00072 0.00639 -0.00734 -0.00470 1.96777 A26 1.95390 -0.00092 0.00668 0.00169 0.00789 1.96180 A27 1.96341 0.00100 -0.00981 -0.00967 -0.01707 1.94634 A28 1.87689 0.00084 -0.02057 -0.00756 -0.02571 1.85118 A29 1.91353 -0.00030 0.00300 -0.00500 -0.00222 1.91131 A30 1.77167 0.00019 0.01433 0.03158 0.04553 1.81720 A31 1.52137 -0.00027 -0.02018 -0.00318 -0.01961 1.50176 A32 1.52332 -0.00099 0.03421 0.00130 0.03584 1.55916 A33 2.99080 -0.00150 -0.06859 -0.01463 -0.08177 2.90903 A34 2.87184 -0.00344 -0.01019 -0.01916 -0.02894 2.84289 A35 1.49334 -0.00070 -0.03398 0.00021 -0.02533 1.46801 A36 1.76133 0.00240 0.02935 0.00800 0.02981 1.79115 D1 0.00746 -0.00005 0.00169 0.00233 0.00440 0.01186 D2 3.12268 0.00013 -0.01033 0.00477 -0.00609 3.11659 D3 3.13771 -0.00060 0.01069 0.01809 0.02964 -3.11584 D4 -0.03026 -0.00041 -0.00133 0.02052 0.01915 -0.01110 D5 -0.00081 -0.00012 0.00153 0.00194 0.00345 0.00264 D6 3.13155 -0.00002 0.00927 -0.00225 0.00712 3.13867 D7 -3.12942 0.00050 -0.00869 -0.01614 -0.02543 3.12833 D8 0.00294 0.00061 -0.00096 -0.02033 -0.02177 -0.01883 D9 -1.91580 0.00018 0.02481 -0.00365 0.02116 -1.89465 D10 0.15119 0.00125 0.03003 -0.00447 0.02443 0.17562 D11 2.34029 0.00128 0.03145 -0.00899 0.02179 2.36208 D12 1.21365 -0.00040 0.03448 0.01325 0.04808 1.26173 D13 -3.00255 0.00066 0.03970 0.01244 0.05136 -2.95119 D14 -0.81344 0.00069 0.04112 0.00792 0.04871 -0.76473 D15 -0.00903 0.00015 -0.00490 -0.00216 -0.00754 -0.01657 D16 3.12879 0.00024 0.00330 -0.00478 -0.00182 3.12696 D17 -3.12058 -0.00003 0.00880 -0.00513 0.00412 -3.11646 D18 0.01724 0.00006 0.01700 -0.00775 0.00983 0.02707 D19 -0.10499 -0.00034 -0.02618 -0.02716 -0.05116 -0.15615 D20 -2.22753 -0.00022 -0.00890 -0.01311 -0.01999 -2.24752 D21 2.07364 -0.00051 -0.02490 -0.04756 -0.07118 2.00246 D22 3.00842 -0.00017 -0.03899 -0.02444 -0.06213 2.94629 D23 0.88588 -0.00006 -0.02171 -0.01038 -0.03096 0.85492 D24 -1.09614 -0.00034 -0.03771 -0.04484 -0.08215 -1.17829 D25 0.00413 -0.00007 0.00500 -0.00228 0.00296 0.00709 D26 -3.14112 0.00003 0.00327 -0.00281 0.00061 -3.14051 D27 -3.13371 -0.00017 -0.00319 0.00032 -0.00270 -3.13641 D28 0.00423 -0.00006 -0.00492 -0.00021 -0.00505 -0.00083 D29 0.00244 -0.00009 -0.00184 0.00660 0.00487 0.00731 D30 -3.13539 -0.00005 -0.00041 0.00544 0.00493 -3.13047 D31 -3.13546 -0.00020 -0.00009 0.00715 0.00728 -3.12818 D32 0.00989 -0.00015 0.00134 0.00598 0.00734 0.01723 D33 -0.00408 0.00019 -0.00144 -0.00637 -0.00802 -0.01210 D34 -3.13648 0.00009 -0.00919 -0.00222 -0.01170 3.13500 D35 3.13378 0.00014 -0.00285 -0.00521 -0.00806 3.12572 D36 0.00138 0.00004 -0.01059 -0.00105 -0.01174 -0.01036 D37 -0.17092 -0.00118 -0.03528 -0.00846 -0.04159 -0.21251 D38 -3.06067 0.00203 -0.01865 0.01136 -0.00564 -3.06631 D39 0.40019 0.00245 0.02270 0.10636 0.12767 0.52785 D40 1.95170 -0.00147 -0.03274 -0.00103 -0.03259 1.91911 D41 -0.93804 0.00174 -0.01611 0.01878 0.00335 -0.93469 D42 2.52281 0.00216 0.02524 0.11378 0.13666 2.65948 D43 -2.38972 -0.00181 -0.02942 -0.00030 -0.02813 -2.41786 D44 1.00372 0.00140 -0.01279 0.01952 0.00781 1.01153 D45 -1.81861 0.00182 0.02856 0.11451 0.14112 -1.67749 D46 0.15503 0.00079 0.03420 0.01936 0.05099 0.20603 D47 1.36056 0.00071 0.10953 0.03972 0.14890 1.50946 D48 -2.90502 0.00207 0.07705 0.04182 0.12639 -2.77863 D49 2.32041 -0.00025 0.03207 0.01111 0.03970 2.36011 D50 -2.75725 -0.00033 0.10740 0.03147 0.13761 -2.61964 D51 -0.73964 0.00103 0.07491 0.03357 0.11509 -0.62455 D52 -2.05044 0.00025 0.03999 0.04165 0.07860 -1.97185 D53 -0.84492 0.00016 0.11531 0.06202 0.17651 -0.66841 D54 1.17269 0.00153 0.08283 0.06412 0.15399 1.32668 Item Value Threshold Converged? Maximum Force 0.004636 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.285285 0.001800 NO RMS Displacement 0.043399 0.001200 NO Predicted change in Energy=-2.994466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.992623 -1.338035 0.046947 2 6 0 -2.621186 -1.341149 -0.243224 3 6 0 -1.906079 -0.151961 -0.288347 4 6 0 -2.586798 1.056272 -0.057665 5 6 0 -3.951971 1.058946 0.219501 6 6 0 -4.670829 -0.148202 0.281904 7 6 0 -4.573189 -2.700953 0.084249 8 6 0 -2.064417 -2.687627 -0.430054 9 1 0 -0.838248 -0.143068 -0.499304 10 1 0 -2.029050 1.990826 -0.093349 11 1 0 -4.477343 1.997529 0.387309 12 1 0 -5.735710 -0.141126 0.504780 13 1 0 -5.228451 -2.888431 -0.789405 14 16 0 -3.281207 -4.050164 0.033988 15 1 0 -5.236116 -2.844819 0.947294 16 8 0 -4.348559 -5.046736 -0.018731 17 8 0 -2.074705 -4.878180 0.154455 18 1 0 -1.164239 -2.859611 0.184881 19 1 0 -1.717175 -2.841099 -1.463088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401802 0.000000 3 C 2.423399 1.388374 0.000000 4 C 2.778488 2.404837 1.405852 0.000000 5 C 2.403528 2.783084 2.431025 1.393028 0.000000 6 C 1.389558 2.428975 2.822950 2.430896 1.406363 7 C 1.481888 2.401379 3.708054 4.252368 3.813272 8 C 2.401438 1.468979 2.544554 3.798465 4.245184 9 H 3.417077 2.163294 1.088505 2.165845 3.414204 10 H 3.867378 3.387498 2.155152 1.088919 2.159606 11 H 3.387741 3.871649 3.418804 2.158270 1.088629 12 H 2.163460 3.420501 3.910914 3.415517 2.168705 13 H 2.151856 3.080622 4.333300 4.803588 4.269552 14 S 2.803912 2.802006 4.146187 5.154251 5.156292 15 H 2.151115 3.242871 4.457291 4.821549 4.173498 16 O 3.726320 4.094580 5.476972 6.352324 6.123184 17 O 4.027728 3.601025 4.749912 5.960282 6.227184 18 H 3.214649 2.147486 2.847041 4.173325 4.809131 19 H 3.117221 2.134280 2.940606 4.233315 4.799559 6 7 8 9 10 6 C 0.000000 7 C 2.562252 0.000000 8 C 3.707957 2.560981 0.000000 9 H 3.911392 4.564328 2.825432 0.000000 10 H 3.419832 5.340128 4.690686 2.477158 0.000000 11 H 2.157014 4.709221 5.333009 4.314075 2.495037 12 H 1.087978 2.842713 4.564754 4.999332 4.317673 13 H 2.994579 1.108056 3.190700 5.186044 5.876037 14 S 4.149436 1.868721 1.884787 4.638733 6.170711 15 H 2.834437 1.097732 3.461426 5.360349 5.895054 16 O 4.918320 2.358763 3.309363 6.049726 7.410328 17 O 5.397110 3.314766 2.267219 4.937359 6.873626 18 H 4.433658 3.414124 1.103651 2.820281 4.934779 19 H 4.361280 3.251263 1.100586 2.996791 5.031992 11 12 13 14 15 11 H 0.000000 12 H 2.484177 0.000000 13 H 5.081479 3.078947 0.000000 14 S 6.174964 4.639700 2.412336 0.000000 15 H 4.933321 2.784847 1.737264 2.471569 0.000000 16 O 7.057133 5.124770 2.454879 1.461224 2.563084 17 O 7.287130 5.997114 3.846569 1.468254 3.841571 18 H 5.882979 5.328306 4.179460 2.433462 4.142665 19 H 5.869822 5.225991 3.575633 2.479773 4.265313 16 17 18 19 16 O 0.000000 17 O 2.286660 0.000000 18 H 3.868445 2.214609 0.000000 19 H 3.724941 2.625638 1.738356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817095 0.713022 0.042503 2 6 0 -0.808986 -0.685995 0.130439 3 6 0 -1.995901 -1.404110 0.074534 4 6 0 -3.206882 -0.701218 -0.051507 5 6 0 -3.214491 0.689716 -0.127485 6 6 0 -2.009683 1.414113 -0.088183 7 6 0 0.543971 1.297478 0.086129 8 6 0 0.539730 -1.259414 0.230709 9 1 0 -2.000952 -2.491279 0.128215 10 1 0 -4.139661 -1.261406 -0.094606 11 1 0 -4.155162 1.230695 -0.214625 12 1 0 -2.020630 2.500040 -0.154041 13 1 0 0.732334 1.819571 1.045153 14 16 0 1.897155 0.016481 -0.055493 15 1 0 0.683084 2.079181 -0.671898 16 8 0 2.890729 1.068244 0.148902 17 8 0 2.728342 -1.156922 -0.352175 18 1 0 0.712388 -2.060172 -0.508900 19 1 0 0.697568 -1.752454 1.201939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6909855 0.6431157 0.5267763 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 337.8781705192 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000824 -0.000357 0.002461 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688235593105E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008902353 -0.010014417 0.002454497 2 6 0.006471623 -0.003299939 0.000985074 3 6 0.001466729 0.007150864 -0.000297363 4 6 0.003685130 -0.001164479 -0.000630101 5 6 -0.003987539 -0.001381904 0.000342234 6 6 -0.000185638 0.004334619 -0.000272313 7 6 0.001907544 -0.003872160 0.010075728 8 6 -0.005286343 -0.002533204 -0.009116520 9 1 -0.000560115 -0.000611262 -0.000034422 10 1 -0.000716903 0.000528420 -0.000085228 11 1 0.000491394 0.000355898 0.000326382 12 1 0.000552602 -0.000286247 -0.000088681 13 1 -0.000887219 0.000720369 0.000476127 14 16 0.012605686 0.013458202 -0.017521864 15 1 -0.002276709 -0.000822957 0.001995001 16 8 0.000089529 0.003588693 -0.006322293 17 8 -0.008771267 -0.005297502 0.018340271 18 1 0.003551481 0.000823712 0.000118520 19 1 0.000752369 -0.001676705 -0.000745047 ------------------------------------------------------------------- Cartesian Forces: Max 0.018340271 RMS 0.005548353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007431153 RMS 0.002166160 Search for a local minimum. Step number 31 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 30 31 DE= -2.25D-03 DEPred=-2.99D-04 R= 7.52D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 5.0454D+00 1.4878D+00 Trust test= 7.52D+00 RLast= 4.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 ITU= 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00518 0.01410 0.01840 0.01946 Eigenvalues --- 0.02086 0.02118 0.02140 0.02188 0.02216 Eigenvalues --- 0.02281 0.02484 0.03117 0.04264 0.06843 Eigenvalues --- 0.07903 0.08933 0.09929 0.11174 0.13378 Eigenvalues --- 0.14917 0.15997 0.16023 0.16036 0.16309 Eigenvalues --- 0.21963 0.22313 0.23326 0.23613 0.24399 Eigenvalues --- 0.24778 0.27319 0.30516 0.33163 0.33647 Eigenvalues --- 0.33671 0.33860 0.34029 0.34746 0.37705 Eigenvalues --- 0.42864 0.43971 0.44314 0.45390 0.47922 Eigenvalues --- 0.48890 0.53203 0.64371 1.04107 1.37002 Eigenvalues --- 2.25186 RFO step: Lambda=-5.05914791D-03 EMin= 1.03428884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07547477 RMS(Int)= 0.01940472 Iteration 2 RMS(Cart)= 0.01183789 RMS(Int)= 0.00509884 Iteration 3 RMS(Cart)= 0.00052316 RMS(Int)= 0.00506939 Iteration 4 RMS(Cart)= 0.00001011 RMS(Int)= 0.00506938 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00506938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64902 0.00714 0.00000 -0.00872 -0.00191 2.64711 R2 2.62588 0.00275 0.00000 -0.00851 -0.00854 2.61735 R3 2.80036 -0.00659 0.00000 0.01502 0.01704 2.81741 R4 2.62365 0.00558 0.00000 -0.00248 -0.00242 2.62123 R5 2.77597 0.00167 0.00000 -0.00996 -0.00671 2.76926 R6 2.65667 -0.00070 0.00000 0.00915 0.00918 2.66586 R7 2.05698 -0.00055 0.00000 0.00049 0.00049 2.05747 R8 2.63244 0.00286 0.00000 -0.00905 -0.00907 2.62337 R9 2.05776 0.00009 0.00000 0.00102 0.00102 2.05877 R10 2.65764 -0.00119 0.00000 0.00794 0.00788 2.66552 R11 2.05721 0.00012 0.00000 0.00004 0.00004 2.05725 R12 2.05598 -0.00056 0.00000 -0.00271 -0.00271 2.05327 R13 2.09392 0.00003 0.00000 -0.01856 -0.01856 2.07536 R14 3.53137 -0.00427 0.00000 0.01161 0.00735 3.53872 R15 2.07441 0.00305 0.00000 -0.00751 -0.00751 2.06691 R16 3.56173 0.00022 0.00000 0.13299 0.12822 3.68995 R17 2.08560 0.00283 0.00000 -0.03448 -0.03448 2.05112 R18 2.07981 0.00117 0.00000 -0.03139 -0.03139 2.04842 R19 2.76131 -0.00228 0.00000 -0.02469 -0.02469 2.73663 R20 2.77460 -0.00272 0.00000 -0.03111 -0.03111 2.74349 A1 2.11111 -0.00122 0.00000 0.01295 0.01223 2.12334 A2 1.96758 0.00066 0.00000 -0.01092 -0.00886 1.95873 A3 2.20440 0.00058 0.00000 -0.00226 -0.00378 2.20062 A4 2.10451 -0.00140 0.00000 0.00143 0.00015 2.10466 A5 1.98141 -0.00151 0.00000 0.00682 0.00960 1.99100 A6 2.19660 0.00294 0.00000 -0.00893 -0.01068 2.18592 A7 2.07305 0.00013 0.00000 -0.00902 -0.00844 2.06461 A8 2.11599 -0.00070 0.00000 0.01213 0.01180 2.12779 A9 2.09415 0.00057 0.00000 -0.00313 -0.00345 2.09070 A10 2.10461 0.00062 0.00000 0.00300 0.00352 2.10813 A11 2.07626 0.00056 0.00000 -0.00973 -0.00999 2.06626 A12 2.10230 -0.00118 0.00000 0.00673 0.00647 2.10877 A13 2.10378 0.00094 0.00000 0.00503 0.00545 2.10923 A14 2.10050 -0.00104 0.00000 0.00428 0.00407 2.10457 A15 2.07890 0.00010 0.00000 -0.00931 -0.00952 2.06938 A16 2.06917 0.00094 0.00000 -0.01340 -0.01298 2.05619 A17 2.11521 -0.00076 0.00000 0.01346 0.01323 2.12845 A18 2.09879 -0.00018 0.00000 -0.00002 -0.00025 2.09854 A19 1.94706 -0.00234 0.00000 -0.00771 -0.00509 1.94197 A20 1.97414 0.00054 0.00000 0.02806 0.01813 1.99227 A21 1.95727 0.00180 0.00000 -0.02340 -0.02034 1.93693 A22 1.83951 0.00198 0.00000 -0.00676 -0.00499 1.83451 A23 1.81377 -0.00045 0.00000 0.00296 0.00162 1.81539 A24 1.92202 -0.00166 0.00000 0.00568 0.01014 1.93216 A25 1.96777 -0.00264 0.00000 -0.00691 -0.01701 1.95076 A26 1.96180 -0.00108 0.00000 -0.00948 -0.00990 1.95189 A27 1.94634 0.00279 0.00000 -0.02628 -0.02168 1.92466 A28 1.85118 0.00213 0.00000 -0.04280 -0.03758 1.81360 A29 1.91131 -0.00001 0.00000 -0.00491 -0.00521 1.90610 A30 1.81720 -0.00109 0.00000 0.09730 0.09641 1.91361 A31 1.50176 0.00223 0.00000 -0.04487 -0.03373 1.46804 A32 1.55916 -0.00436 0.00000 0.05172 0.05247 1.61164 A33 2.90903 0.00218 0.00000 -0.16568 -0.16380 2.74524 A34 2.84289 -0.00743 0.00000 -0.09470 -0.09300 2.74990 A35 1.46801 0.00067 0.00000 -0.03161 -0.00234 1.46566 A36 1.79115 0.00228 0.00000 0.07656 0.05569 1.84683 D1 0.01186 0.00001 0.00000 -0.00673 -0.00595 0.00590 D2 3.11659 0.00063 0.00000 -0.02580 -0.02666 3.08993 D3 -3.11584 -0.00139 0.00000 0.01019 0.01247 -3.10337 D4 -0.01110 -0.00078 0.00000 -0.00887 -0.00824 -0.01934 D5 0.00264 -0.00038 0.00000 0.00907 0.00901 0.01165 D6 3.13867 -0.00040 0.00000 0.01766 0.01799 -3.12653 D7 3.12833 0.00123 0.00000 -0.01035 -0.01212 3.11621 D8 -0.01883 0.00121 0.00000 -0.00175 -0.00313 -0.02196 D9 -1.89465 0.00129 0.00000 0.07990 0.07971 -1.81494 D10 0.17562 0.00256 0.00000 0.08497 0.08209 0.25770 D11 2.36208 0.00221 0.00000 0.09613 0.09361 2.45568 D12 1.26173 -0.00019 0.00000 0.09777 0.09897 1.36070 D13 -2.95119 0.00108 0.00000 0.10283 0.10134 -2.84985 D14 -0.76473 0.00073 0.00000 0.11400 0.11286 -0.65186 D15 -0.01657 0.00030 0.00000 0.00016 -0.00087 -0.01743 D16 3.12696 0.00027 0.00000 0.01245 0.01182 3.13879 D17 -3.11646 -0.00028 0.00000 0.02134 0.02180 -3.09466 D18 0.02707 -0.00031 0.00000 0.03363 0.03449 0.06156 D19 -0.15615 -0.00089 0.00000 -0.06173 -0.05661 -0.21276 D20 -2.24752 -0.00099 0.00000 0.00563 0.00956 -2.23795 D21 2.00246 -0.00076 0.00000 -0.09356 -0.09140 1.91106 D22 2.94629 -0.00035 0.00000 -0.08170 -0.07814 2.86815 D23 0.85492 -0.00045 0.00000 -0.01434 -0.01197 0.84296 D24 -1.17829 -0.00022 0.00000 -0.11353 -0.11293 -1.29122 D25 0.00709 -0.00024 0.00000 0.00395 0.00444 0.01153 D26 -3.14051 -0.00003 0.00000 0.00373 0.00407 -3.13644 D27 -3.13641 -0.00021 0.00000 -0.00816 -0.00796 3.13882 D28 -0.00083 0.00000 0.00000 -0.00838 -0.00832 -0.00915 D29 0.00731 -0.00010 0.00000 -0.00151 -0.00123 0.00608 D30 -3.13047 0.00004 0.00000 -0.00062 -0.00082 -3.13129 D31 -3.12818 -0.00032 0.00000 -0.00123 -0.00080 -3.12898 D32 0.01723 -0.00018 0.00000 -0.00034 -0.00039 0.01683 D33 -0.01210 0.00041 0.00000 -0.00495 -0.00541 -0.01751 D34 3.13500 0.00043 0.00000 -0.01351 -0.01428 3.12073 D35 3.12572 0.00027 0.00000 -0.00581 -0.00578 3.11994 D36 -0.01036 0.00029 0.00000 -0.01436 -0.01465 -0.02500 D37 -0.21251 -0.00289 0.00000 -0.09293 -0.08827 -0.30079 D38 -3.06631 0.00421 0.00000 0.00780 0.01178 -3.05453 D39 0.52785 0.00524 0.00000 0.20264 0.19568 0.72354 D40 1.91911 -0.00413 0.00000 -0.09042 -0.08721 1.83190 D41 -0.93469 0.00298 0.00000 0.01031 0.01284 -0.92185 D42 2.65948 0.00401 0.00000 0.20515 0.19675 2.85622 D43 -2.41786 -0.00438 0.00000 -0.08790 -0.08341 -2.50127 D44 1.01153 0.00273 0.00000 0.01283 0.01664 1.02817 D45 -1.67749 0.00376 0.00000 0.20767 0.20055 -1.47694 D46 0.20603 0.00199 0.00000 0.08469 0.07898 0.28501 D47 1.50946 0.00129 0.00000 0.20642 0.20371 1.71317 D48 -2.77863 0.00193 0.00000 0.24708 0.26012 -2.51851 D49 2.36011 0.00047 0.00000 0.03892 0.03266 2.39277 D50 -2.61964 -0.00023 0.00000 0.16065 0.15738 -2.46226 D51 -0.62455 0.00041 0.00000 0.20132 0.21380 -0.41076 D52 -1.97185 0.00027 0.00000 0.12765 0.12238 -1.84947 D53 -0.66841 -0.00043 0.00000 0.24937 0.24710 -0.42131 D54 1.32668 0.00021 0.00000 0.29004 0.30351 1.63019 Item Value Threshold Converged? Maximum Force 0.007431 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.628007 0.001800 NO RMS Displacement 0.083004 0.001200 NO Predicted change in Energy=-1.412438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990477 -1.334385 0.015788 2 6 0 -2.624040 -1.340715 -0.292469 3 6 0 -1.899327 -0.158157 -0.311782 4 6 0 -2.578485 1.046887 -0.034801 5 6 0 -3.934398 1.046090 0.262985 6 6 0 -4.665387 -0.159579 0.303303 7 6 0 -4.570900 -2.707552 0.033901 8 6 0 -2.064566 -2.678900 -0.501597 9 1 0 -0.836220 -0.138383 -0.545932 10 1 0 -2.011789 1.977149 -0.054360 11 1 0 -4.457265 1.978945 0.466830 12 1 0 -5.721992 -0.150647 0.556457 13 1 0 -5.164813 -2.900918 -0.869422 14 16 0 -3.295466 -4.077814 0.082111 15 1 0 -5.288753 -2.818487 0.851637 16 8 0 -4.308326 -5.105663 -0.039587 17 8 0 -2.081850 -4.764163 0.486783 18 1 0 -1.177061 -2.844115 0.101019 19 1 0 -1.826778 -2.827181 -1.548724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400790 0.000000 3 C 2.421512 1.387093 0.000000 4 C 2.768886 2.401897 1.410711 0.000000 5 C 2.393932 2.778922 2.433534 1.388228 0.000000 6 C 1.385041 2.432514 2.833623 2.434138 1.410534 7 C 1.490908 2.401046 3.708937 4.250911 3.814110 8 C 2.405107 1.465429 2.533274 3.789920 4.237500 9 H 3.419837 2.169366 1.088767 2.168319 3.414093 10 H 3.858287 3.382273 2.153705 1.089457 2.159631 11 H 3.376312 3.867479 3.422936 2.156428 1.088651 12 H 2.166034 3.425528 3.920034 3.415451 2.171128 13 H 2.148649 3.036879 4.300826 4.792791 4.286623 14 S 2.830873 2.843032 4.179482 5.175933 5.166753 15 H 2.141664 3.254763 4.463084 4.803378 4.137118 16 O 3.785055 4.132263 5.509554 6.391107 6.170530 17 O 3.953235 3.552632 4.678281 5.855509 6.102545 18 H 3.194034 2.123391 2.811839 4.137913 4.771041 19 H 3.059040 2.103184 2.942614 4.226751 4.767240 6 7 8 9 10 6 C 0.000000 7 C 2.563917 0.000000 8 C 3.709327 2.563063 0.000000 9 H 3.922266 4.569975 2.822237 0.000000 10 H 3.425655 5.338844 4.677777 2.469632 0.000000 11 H 2.154840 4.707822 5.325258 4.315175 2.500399 12 H 1.086546 2.852339 4.570372 5.008611 4.320442 13 H 3.023186 1.098232 3.129875 5.145189 5.865273 14 S 4.156702 1.872612 1.952637 4.686304 6.191044 15 H 2.785507 1.093761 3.499444 5.381562 5.878559 16 O 4.970797 2.413563 3.337228 6.081593 7.445840 17 O 5.283041 3.260387 2.307708 4.900606 6.763359 18 H 4.406367 3.397248 1.085406 2.802803 4.895457 19 H 4.313212 3.170050 1.083977 3.035857 5.034773 11 12 13 14 15 11 H 0.000000 12 H 2.478453 0.000000 13 H 5.108743 3.147629 0.000000 14 S 6.179167 4.640654 2.405193 0.000000 15 H 4.884138 2.718860 1.727483 2.480175 0.000000 16 O 7.104246 5.187090 2.506611 1.448160 2.643235 17 O 7.149300 5.877075 3.849108 1.451791 3.768687 18 H 5.844267 5.302696 4.104528 2.451533 4.179724 19 H 5.837873 5.173809 3.407252 2.526015 4.212728 16 17 18 19 16 O 0.000000 17 O 2.313197 0.000000 18 H 3.865125 2.157323 0.000000 19 H 3.691484 2.821391 1.773153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816738 0.715125 0.073484 2 6 0 -0.821221 -0.679295 0.206843 3 6 0 -2.007739 -1.392699 0.121658 4 6 0 -3.205870 -0.675947 -0.080469 5 6 0 -3.194438 0.706665 -0.204691 6 6 0 -1.984534 1.428787 -0.139299 7 6 0 0.559596 1.283963 0.143719 8 6 0 0.511462 -1.269655 0.358218 9 1 0 -2.035858 -2.476694 0.219512 10 1 0 -4.139281 -1.234324 -0.142719 11 1 0 -4.122080 1.257323 -0.351039 12 1 0 -1.984931 2.508924 -0.257135 13 1 0 0.745576 1.757854 1.116834 14 16 0 1.923564 0.015631 -0.050195 15 1 0 0.683835 2.098485 -0.575607 16 8 0 2.955269 0.998120 0.209554 17 8 0 2.608148 -1.141815 -0.597334 18 1 0 0.678984 -2.075131 -0.349773 19 1 0 0.646288 -1.638639 1.368504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6489123 0.6406797 0.5307023 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 337.7499453718 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001297 -0.000887 0.005483 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157595357450E-03 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0000 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 -0.010712054 -0.019500363 0.003345111 2 6 0.008210864 -0.001609677 0.002645385 3 6 -0.001196385 0.010683724 -0.000411268 4 6 0.008085453 -0.002719587 -0.002082296 5 6 -0.008192706 -0.001446173 0.001139461 6 6 0.002160846 0.007685901 -0.000118027 7 6 0.003246093 -0.004595095 0.016430861 8 6 -0.020505350 -0.014475196 -0.012120627 9 1 -0.001020959 -0.001296694 0.000613513 10 1 -0.001277555 0.000702118 0.000136935 11 1 0.000824599 0.000721113 0.000418442 12 1 0.000229285 -0.000508080 -0.000573146 13 1 -0.002743585 -0.000108534 -0.003682250 14 16 0.021108511 0.041880716 -0.014847705 15 1 -0.003541050 -0.002054599 0.003824733 16 8 -0.002804178 0.000000124 -0.012962220 17 8 -0.008338173 -0.007295762 0.022387285 18 1 0.011227740 -0.001510208 0.001123646 19 1 0.005238603 -0.004553729 -0.005267833 ------------------------------------------------------------------- Cartesian Forces: Max 0.041880716 RMS 0.009799736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013123573 RMS 0.004362344 Search for a local minimum. Step number 32 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 31 32 DE= -6.72D-03 DEPred=-1.41D-03 R= 4.76D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 5.0454D+00 2.4411D+00 Trust test= 4.76D+00 RLast= 8.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 ITU= 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00766 0.00500 0.01512 0.01696 0.01880 Eigenvalues --- 0.02087 0.02121 0.02140 0.02189 0.02198 Eigenvalues --- 0.02244 0.02588 0.03443 0.04268 0.06554 Eigenvalues --- 0.07745 0.08597 0.09885 0.11242 0.12453 Eigenvalues --- 0.14753 0.15996 0.16022 0.16033 0.16210 Eigenvalues --- 0.21921 0.22132 0.23229 0.23390 0.24367 Eigenvalues --- 0.24507 0.26005 0.28980 0.32971 0.33621 Eigenvalues --- 0.33664 0.33804 0.33882 0.34682 0.37636 Eigenvalues --- 0.42295 0.43629 0.44123 0.45328 0.47492 Eigenvalues --- 0.48876 0.52353 0.60645 1.02644 1.36113 Eigenvalues --- 1.91857 RFO step: Lambda=-1.88874241D-02 EMin=-7.66359533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08366686 RMS(Int)= 0.03648867 Iteration 2 RMS(Cart)= 0.03515332 RMS(Int)= 0.00972765 Iteration 3 RMS(Cart)= 0.00278509 RMS(Int)= 0.00917711 Iteration 4 RMS(Cart)= 0.00005882 RMS(Int)= 0.00917693 Iteration 5 RMS(Cart)= 0.00000173 RMS(Int)= 0.00917693 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00917693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64711 0.00950 0.00000 0.01511 0.02703 2.67413 R2 2.61735 0.00507 0.00000 -0.00827 -0.00817 2.60917 R3 2.81741 -0.01221 0.00000 0.00650 0.01088 2.82828 R4 2.62123 0.00647 0.00000 -0.00017 -0.00006 2.62116 R5 2.76926 0.00591 0.00000 -0.00372 0.00153 2.77079 R6 2.66586 -0.00242 0.00000 0.00053 0.00044 2.66630 R7 2.05747 -0.00115 0.00000 -0.00333 -0.00333 2.05414 R8 2.62337 0.00507 0.00000 -0.01018 -0.01039 2.61298 R9 2.05877 -0.00007 0.00000 0.00012 0.00012 2.05889 R10 2.66552 -0.00225 0.00000 0.00387 0.00375 2.66928 R11 2.05725 0.00030 0.00000 -0.00046 -0.00046 2.05679 R12 2.05327 -0.00036 0.00000 -0.00510 -0.00510 2.04817 R13 2.07536 0.00453 0.00000 -0.00938 -0.00938 2.06598 R14 3.53872 -0.01037 0.00000 -0.02425 -0.03279 3.50594 R15 2.06691 0.00539 0.00000 0.00042 0.00042 2.06732 R16 3.68995 -0.01178 0.00000 0.15248 0.14511 3.83505 R17 2.05112 0.01003 0.00000 -0.02880 -0.02880 2.02232 R18 2.04842 0.00686 0.00000 -0.02980 -0.02980 2.01862 R19 2.73663 0.00305 0.00000 -0.01526 -0.01526 2.72137 R20 2.74349 0.00272 0.00000 -0.05345 -0.05345 2.69004 A1 2.12334 -0.00244 0.00000 0.00762 0.00566 2.12900 A2 1.95873 0.00103 0.00000 -0.00359 0.00216 1.96088 A3 2.20062 0.00148 0.00000 -0.00340 -0.00743 2.19319 A4 2.10466 -0.00261 0.00000 -0.00555 -0.00746 2.09721 A5 1.99100 -0.00138 0.00000 0.01982 0.02516 2.01616 A6 2.18592 0.00401 0.00000 -0.01510 -0.01876 2.16717 A7 2.06461 0.00196 0.00000 -0.00346 -0.00232 2.06228 A8 2.12779 -0.00224 0.00000 0.00768 0.00709 2.13487 A9 2.09070 0.00028 0.00000 -0.00434 -0.00492 2.08578 A10 2.10813 0.00054 0.00000 0.00474 0.00555 2.11369 A11 2.06626 0.00122 0.00000 -0.00814 -0.00854 2.05772 A12 2.10877 -0.00176 0.00000 0.00340 0.00299 2.11176 A13 2.10923 0.00009 0.00000 0.00541 0.00619 2.11543 A14 2.10457 -0.00109 0.00000 0.00151 0.00111 2.10568 A15 2.06938 0.00099 0.00000 -0.00691 -0.00730 2.06207 A16 2.05619 0.00247 0.00000 -0.00876 -0.00766 2.04853 A17 2.12845 -0.00180 0.00000 0.01072 0.01017 2.13862 A18 2.09854 -0.00066 0.00000 -0.00199 -0.00256 2.09599 A19 1.94197 -0.00332 0.00000 -0.02594 -0.01813 1.92384 A20 1.99227 -0.00224 0.00000 0.00650 -0.01194 1.98033 A21 1.93693 0.00510 0.00000 0.01198 0.01525 1.95218 A22 1.83451 0.00315 0.00000 0.01000 0.01160 1.84611 A23 1.81539 -0.00052 0.00000 -0.01768 -0.01994 1.79545 A24 1.93216 -0.00225 0.00000 0.01215 0.02139 1.95355 A25 1.95076 -0.00684 0.00000 -0.04864 -0.06353 1.88723 A26 1.95189 -0.00095 0.00000 -0.02696 -0.02691 1.92498 A27 1.92466 0.00694 0.00000 0.02134 0.02526 1.94991 A28 1.81360 0.00382 0.00000 -0.03781 -0.03349 1.78011 A29 1.90610 0.00053 0.00000 0.00886 0.01030 1.91639 A30 1.91361 -0.00384 0.00000 0.08307 0.08168 1.99528 A31 1.46804 0.00786 0.00000 -0.01146 0.00838 1.47641 A32 1.61164 -0.00905 0.00000 0.05068 0.05387 1.66551 A33 2.74524 0.00031 0.00000 -0.27298 -0.28053 2.46470 A34 2.74990 -0.01312 0.00000 -0.14275 -0.14393 2.60597 A35 1.46566 -0.00210 0.00000 -0.00576 0.05773 1.52339 A36 1.84683 0.00789 0.00000 0.11137 0.07467 1.92151 D1 0.00590 0.00044 0.00000 0.00456 0.00436 0.01026 D2 3.08993 0.00101 0.00000 -0.01089 -0.01303 3.07690 D3 -3.10337 -0.00197 0.00000 -0.01526 -0.01249 -3.11586 D4 -0.01934 -0.00140 0.00000 -0.03071 -0.02989 -0.04923 D5 0.01165 -0.00077 0.00000 -0.00407 -0.00322 0.00843 D6 -3.12653 -0.00105 0.00000 0.00348 0.00451 -3.12202 D7 3.11621 0.00196 0.00000 0.01867 0.01620 3.13241 D8 -0.02196 0.00169 0.00000 0.02622 0.02393 0.00197 D9 -1.81494 0.00332 0.00000 0.10300 0.10048 -1.71446 D10 0.25770 0.00345 0.00000 0.10162 0.09450 0.35220 D11 2.45568 0.00286 0.00000 0.13326 0.12684 2.58253 D12 1.36070 0.00087 0.00000 0.08187 0.08259 1.44329 D13 -2.84985 0.00100 0.00000 0.08049 0.07660 -2.77324 D14 -0.65186 0.00041 0.00000 0.11213 0.10895 -0.54292 D15 -0.01743 0.00012 0.00000 -0.00335 -0.00387 -0.02130 D16 3.13879 -0.00018 0.00000 0.00590 0.00554 -3.13886 D17 -3.09466 -0.00030 0.00000 0.01267 0.01354 -3.08112 D18 0.06156 -0.00060 0.00000 0.02191 0.02295 0.08451 D19 -0.21276 -0.00084 0.00000 -0.03221 -0.02526 -0.23802 D20 -2.23795 -0.00063 0.00000 0.06361 0.06709 -2.17087 D21 1.91106 0.00003 0.00000 -0.03915 -0.03826 1.87279 D22 2.86815 -0.00049 0.00000 -0.04804 -0.04292 2.82523 D23 0.84296 -0.00028 0.00000 0.04778 0.04943 0.89238 D24 -1.29122 0.00037 0.00000 -0.05498 -0.05592 -1.34714 D25 0.01153 -0.00030 0.00000 0.00197 0.00263 0.01416 D26 -3.13644 -0.00010 0.00000 0.00254 0.00279 -3.13365 D27 3.13882 -0.00003 0.00000 -0.00697 -0.00641 3.13241 D28 -0.00915 0.00017 0.00000 -0.00640 -0.00625 -0.01540 D29 0.00608 -0.00001 0.00000 -0.00150 -0.00146 0.00463 D30 -3.13129 0.00015 0.00000 -0.00192 -0.00244 -3.13373 D31 -3.12898 -0.00023 0.00000 -0.00205 -0.00158 -3.13056 D32 0.01683 -0.00007 0.00000 -0.00247 -0.00256 0.01427 D33 -0.01751 0.00054 0.00000 0.00254 0.00174 -0.01577 D34 3.12073 0.00081 0.00000 -0.00485 -0.00576 3.11496 D35 3.11994 0.00037 0.00000 0.00297 0.00272 3.12266 D36 -0.02500 0.00064 0.00000 -0.00442 -0.00479 -0.02979 D37 -0.30079 -0.00480 0.00000 -0.09473 -0.08768 -0.38846 D38 -3.05453 0.00810 0.00000 0.05734 0.06256 -2.99197 D39 0.72354 0.01084 0.00000 0.28474 0.26375 0.98729 D40 1.83190 -0.00809 0.00000 -0.11626 -0.10938 1.72252 D41 -0.92185 0.00481 0.00000 0.03582 0.04086 -0.88099 D42 2.85622 0.00755 0.00000 0.26322 0.24206 3.09828 D43 -2.50127 -0.00807 0.00000 -0.12621 -0.11681 -2.61808 D44 1.02817 0.00484 0.00000 0.02587 0.03343 1.06160 D45 -1.47694 0.00758 0.00000 0.25327 0.23462 -1.24232 D46 0.28501 0.00272 0.00000 0.06873 0.06239 0.34740 D47 1.71317 0.00394 0.00000 0.23975 0.23166 1.94482 D48 -2.51851 0.00589 0.00000 0.37941 0.38694 -2.13157 D49 2.39277 0.00032 0.00000 -0.01231 -0.01602 2.37674 D50 -2.46226 0.00155 0.00000 0.15870 0.15324 -2.30902 D51 -0.41076 0.00349 0.00000 0.29837 0.30853 -0.10223 D52 -1.84947 -0.00189 0.00000 0.06793 0.06535 -1.78412 D53 -0.42131 -0.00066 0.00000 0.23894 0.23461 -0.18670 D54 1.63019 0.00128 0.00000 0.37861 0.38990 2.02009 Item Value Threshold Converged? Maximum Force 0.013124 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.837992 0.001800 NO RMS Displacement 0.113042 0.001200 NO Predicted change in Energy=-1.686916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982965 -1.349807 0.012988 2 6 0 -2.615006 -1.350816 -0.349184 3 6 0 -1.895807 -0.164817 -0.358977 4 6 0 -2.573010 1.027356 -0.025992 5 6 0 -3.912283 1.016005 0.317754 6 6 0 -4.648529 -0.188941 0.353267 7 6 0 -4.576634 -2.723612 -0.001789 8 6 0 -2.029391 -2.671130 -0.601533 9 1 0 -0.844836 -0.124725 -0.633631 10 1 0 -2.005835 1.957462 -0.042390 11 1 0 -4.429153 1.941060 0.566243 12 1 0 -5.691179 -0.180170 0.649119 13 1 0 -5.114007 -2.893122 -0.938665 14 16 0 -3.311461 -4.076297 0.105828 15 1 0 -5.360679 -2.836519 0.752744 16 8 0 -4.237150 -5.149276 -0.150431 17 8 0 -2.245928 -4.536056 0.930229 18 1 0 -1.170619 -2.821044 0.019182 19 1 0 -1.853422 -2.833140 -1.642618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415091 0.000000 3 C 2.428743 1.387060 0.000000 4 C 2.764127 2.400400 1.410943 0.000000 5 C 2.386408 2.780211 2.432792 1.382730 0.000000 6 C 1.380715 2.445119 2.843475 2.435364 1.412520 7 C 1.496663 2.419347 3.723151 4.252630 3.811588 8 C 2.437208 1.466238 2.521563 3.782270 4.240911 9 H 3.430277 2.172029 1.087006 2.164047 3.408171 10 H 3.853588 3.377857 2.148581 1.089520 2.156522 11 H 3.366746 3.868538 3.421782 2.151945 1.088407 12 H 2.165804 3.439456 3.927001 3.411286 2.169126 13 H 2.136988 2.995196 4.258697 4.760230 4.278317 14 S 2.809499 2.849620 4.185666 5.158484 5.132001 15 H 2.157694 3.310631 4.514339 4.827739 4.138720 16 O 3.811467 4.135112 5.510917 6.398096 6.191560 17 O 3.743102 3.452372 4.570817 5.654458 5.829000 18 H 3.173936 2.093685 2.779289 4.096209 4.725337 19 H 3.078354 2.109566 2.961331 4.246730 4.785173 6 7 8 9 10 6 C 0.000000 7 C 2.560428 0.000000 8 C 3.732665 2.617421 0.000000 9 H 3.930162 4.591269 2.808625 0.000000 10 H 3.427451 5.340704 4.662302 2.456215 0.000000 11 H 2.151834 4.701444 5.328682 4.307493 2.498635 12 H 1.083847 2.852190 4.601923 5.013537 4.316181 13 H 3.032878 1.093270 3.110915 5.097341 5.830283 14 S 4.118314 1.855262 2.029423 4.716562 6.175182 15 H 2.770633 1.093981 3.599847 5.446898 5.905038 16 O 5.002786 2.453811 3.349463 6.081725 7.449575 17 O 5.000279 3.096095 2.423042 4.885545 6.570344 18 H 4.374407 3.407473 1.070164 2.793284 4.851340 19 H 4.334509 3.181226 1.068209 3.061178 5.053101 11 12 13 14 15 11 H 0.000000 12 H 2.469655 0.000000 13 H 5.109118 3.195980 0.000000 14 S 6.137573 4.597610 2.395838 0.000000 15 H 4.871117 2.678834 1.710238 2.480896 0.000000 16 O 7.129050 5.238844 2.545667 1.440088 2.725232 17 O 6.844852 5.560802 3.797088 1.423509 3.552690 18 H 5.796116 5.273186 4.058691 2.483218 4.253817 19 H 5.857170 5.197950 3.336249 2.593913 4.247190 16 17 18 19 16 O 0.000000 17 O 2.347090 0.000000 18 H 3.853965 2.219811 0.000000 19 H 3.643249 3.110229 1.796649 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778984 0.716804 0.089279 2 6 0 -0.821281 -0.684712 0.280188 3 6 0 -2.025312 -1.365852 0.178732 4 6 0 -3.191912 -0.619491 -0.090986 5 6 0 -3.138413 0.750958 -0.266910 6 6 0 -1.914432 1.451627 -0.188513 7 6 0 0.608964 1.265087 0.203235 8 6 0 0.477548 -1.333953 0.483621 9 1 0 -2.098569 -2.441007 0.321058 10 1 0 -4.136436 -1.157862 -0.162290 11 1 0 -4.044068 1.320348 -0.467445 12 1 0 -1.889748 2.522508 -0.353828 13 1 0 0.771221 1.678550 1.202214 14 16 0 1.930722 -0.015101 -0.033562 15 1 0 0.758872 2.132203 -0.446713 16 8 0 3.021154 0.841470 0.355148 17 8 0 2.381261 -0.984115 -0.973989 18 1 0 0.619181 -2.114052 -0.235154 19 1 0 0.611624 -1.640726 1.498009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5766764 0.6454395 0.5470915 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 338.0595718854 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.015439 -0.003034 0.009971 Ang= -2.13 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) = -0.204348066727E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481217 -0.025422244 -0.000047487 2 6 -0.000192889 -0.000041910 0.004522878 3 6 -0.003842095 0.007880569 -0.000812879 4 6 0.010460436 -0.000648023 -0.002883466 5 6 -0.011292843 0.000154839 0.002505833 6 6 0.004805081 0.008201674 0.000069487 7 6 0.007681799 -0.002507205 0.017845863 8 6 -0.037214420 -0.030341225 -0.004799635 9 1 -0.000083512 -0.001999143 0.000690223 10 1 -0.001406925 0.001307975 0.000371907 11 1 0.000750301 0.001297481 0.000469208 12 1 -0.001020459 -0.000872913 -0.000551419 13 1 -0.004016112 -0.001001247 -0.007171312 14 16 0.010945564 0.065800573 -0.013568065 15 1 -0.002260762 -0.001492772 0.005076687 16 8 0.001460285 -0.005511091 -0.021760884 17 8 0.002365482 -0.004757061 0.026977426 18 1 0.017362883 -0.005177268 0.002544855 19 1 0.006979402 -0.004871010 -0.009479220 ------------------------------------------------------------------- Cartesian Forces: Max 0.065800573 RMS 0.013448032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032422276 RMS 0.006762450 Search for a local minimum. Step number 33 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 32 33 DE= -2.06D-02 DEPred=-1.69D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 5.0454D+00 2.9901D+00 Trust test= 1.22D+00 RLast= 9.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00916 0.00500 0.01655 0.01816 0.01958 Eigenvalues --- 0.02087 0.02121 0.02141 0.02174 0.02194 Eigenvalues --- 0.02244 0.02586 0.03800 0.04901 0.06816 Eigenvalues --- 0.07745 0.09215 0.09916 0.11104 0.13195 Eigenvalues --- 0.15968 0.15994 0.16031 0.16146 0.17041 Eigenvalues --- 0.21997 0.22374 0.22977 0.23780 0.24410 Eigenvalues --- 0.25056 0.25769 0.31958 0.33068 0.33561 Eigenvalues --- 0.33675 0.33796 0.34068 0.34774 0.37517 Eigenvalues --- 0.42360 0.43111 0.45123 0.45767 0.48824 Eigenvalues --- 0.51122 0.56769 0.65421 1.05275 1.39556 Eigenvalues --- 2.20162 RFO step: Lambda=-3.20649165D-02 EMin=-9.15767731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09338015 RMS(Int)= 0.03891630 Iteration 2 RMS(Cart)= 0.04443244 RMS(Int)= 0.00667811 Iteration 3 RMS(Cart)= 0.00285209 RMS(Int)= 0.00604966 Iteration 4 RMS(Cart)= 0.00002078 RMS(Int)= 0.00604965 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00604965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67413 0.00179 0.00000 0.00380 0.00993 2.68407 R2 2.60917 0.00682 0.00000 0.00173 0.00183 2.61101 R3 2.82828 -0.01608 0.00000 -0.01344 -0.00999 2.81830 R4 2.62116 0.00549 0.00000 0.00457 0.00453 2.62569 R5 2.77079 0.00856 0.00000 -0.00015 0.00220 2.77298 R6 2.66630 0.00002 0.00000 0.01372 0.01361 2.67991 R7 2.05414 -0.00033 0.00000 0.00543 0.00543 2.05958 R8 2.61298 0.00699 0.00000 0.00606 0.00600 2.61898 R9 2.05889 0.00038 0.00000 0.00577 0.00577 2.06466 R10 2.66928 -0.00149 0.00000 0.00618 0.00622 2.67550 R11 2.05679 0.00085 0.00000 0.00408 0.00408 2.06087 R12 2.04817 0.00082 0.00000 0.00187 0.00187 2.05005 R13 2.06598 0.00827 0.00000 -0.00097 -0.00097 2.06501 R14 3.50594 -0.01623 0.00000 -0.09510 -0.10112 3.40481 R15 2.06732 0.00528 0.00000 0.01768 0.01768 2.08501 R16 3.83505 -0.03242 0.00000 0.07115 0.06807 3.90312 R17 2.02232 0.01613 0.00000 0.00505 0.00505 2.02737 R18 2.01862 0.01113 0.00000 -0.00792 -0.00792 2.01070 R19 2.72137 0.00704 0.00000 -0.00804 -0.00804 2.71333 R20 2.69004 0.01893 0.00000 -0.04298 -0.04298 2.64706 A1 2.12900 -0.00191 0.00000 -0.00142 -0.00297 2.12603 A2 1.96088 0.00039 0.00000 0.01026 0.01425 1.97514 A3 2.19319 0.00155 0.00000 -0.00874 -0.01123 2.18196 A4 2.09721 -0.00250 0.00000 -0.00841 -0.00896 2.08825 A5 2.01616 0.00001 0.00000 0.02859 0.03047 2.04663 A6 2.16717 0.00246 0.00000 -0.02072 -0.02212 2.14505 A7 2.06228 0.00381 0.00000 0.01227 0.01263 2.07491 A8 2.13487 -0.00383 0.00000 -0.01363 -0.01382 2.12106 A9 2.08578 0.00004 0.00000 0.00127 0.00111 2.08689 A10 2.11369 -0.00119 0.00000 -0.00730 -0.00697 2.10671 A11 2.05772 0.00256 0.00000 0.01027 0.01011 2.06783 A12 2.11176 -0.00138 0.00000 -0.00299 -0.00315 2.10861 A13 2.11543 -0.00230 0.00000 -0.00654 -0.00605 2.10937 A14 2.10568 -0.00011 0.00000 -0.00041 -0.00065 2.10503 A15 2.06207 0.00242 0.00000 0.00695 0.00670 2.06878 A16 2.04853 0.00410 0.00000 0.01160 0.01225 2.06078 A17 2.13862 -0.00306 0.00000 -0.00952 -0.00985 2.12877 A18 2.09599 -0.00104 0.00000 -0.00215 -0.00248 2.09351 A19 1.92384 -0.00349 0.00000 -0.04473 -0.03627 1.88756 A20 1.98033 -0.00575 0.00000 -0.03246 -0.04458 1.93576 A21 1.95218 0.00728 0.00000 0.00641 0.00730 1.95949 A22 1.84611 0.00352 0.00000 0.06257 0.06160 1.90771 A23 1.79545 -0.00017 0.00000 -0.02027 -0.02339 1.77207 A24 1.95355 -0.00117 0.00000 0.03083 0.03778 1.99134 A25 1.88723 -0.00872 0.00000 -0.08114 -0.08794 1.79930 A26 1.92498 -0.00083 0.00000 -0.00964 -0.00738 1.91760 A27 1.94991 0.00885 0.00000 0.02639 0.02546 1.97538 A28 1.78011 0.00403 0.00000 -0.00761 -0.00722 1.77290 A29 1.91639 0.00116 0.00000 0.02235 0.02415 1.94054 A30 1.99528 -0.00545 0.00000 0.03919 0.03810 2.03338 A31 1.47641 0.01232 0.00000 0.04054 0.05198 1.52839 A32 1.66551 -0.00821 0.00000 0.09264 0.12417 1.78968 A33 2.46470 -0.00591 0.00000 -0.31443 -0.31941 2.14530 A34 2.60597 -0.01921 0.00000 -0.21102 -0.22034 2.38563 A35 1.52339 -0.00018 0.00000 0.02272 0.05727 1.58066 A36 1.92151 0.01136 0.00000 0.12134 0.11113 2.03264 D1 0.01026 0.00033 0.00000 -0.02441 -0.02568 -0.01541 D2 3.07690 -0.00004 0.00000 -0.03289 -0.03474 3.04215 D3 -3.11586 -0.00221 0.00000 -0.03107 -0.02999 3.13733 D4 -0.04923 -0.00258 0.00000 -0.03955 -0.03906 -0.08828 D5 0.00843 -0.00058 0.00000 0.01478 0.01618 0.02461 D6 -3.12202 -0.00116 0.00000 0.02154 0.02268 -3.09933 D7 3.13241 0.00229 0.00000 0.02254 0.02127 -3.12951 D8 0.00197 0.00171 0.00000 0.02931 0.02777 0.02974 D9 -1.71446 0.00417 0.00000 0.05410 0.05082 -1.66364 D10 0.35220 0.00246 0.00000 0.08144 0.07586 0.42806 D11 2.58253 0.00226 0.00000 0.10206 0.09626 2.67878 D12 1.44329 0.00156 0.00000 0.04707 0.04624 1.48953 D13 -2.77324 -0.00015 0.00000 0.07440 0.07129 -2.70196 D14 -0.54292 -0.00035 0.00000 0.09502 0.09168 -0.45123 D15 -0.02130 0.00005 0.00000 0.01427 0.01477 -0.00653 D16 -3.13886 -0.00064 0.00000 0.01823 0.01846 -3.12040 D17 -3.08112 0.00059 0.00000 0.02126 0.02197 -3.05915 D18 0.08451 -0.00011 0.00000 0.02522 0.02565 0.11016 D19 -0.23802 0.00035 0.00000 0.00018 0.00231 -0.23571 D20 -2.17087 0.00056 0.00000 0.05598 0.05634 -2.11453 D21 1.87279 0.00153 0.00000 -0.00930 -0.01042 1.86238 D22 2.82523 -0.00027 0.00000 -0.00797 -0.00633 2.81890 D23 0.89238 -0.00007 0.00000 0.04783 0.04769 0.94008 D24 -1.34714 0.00091 0.00000 -0.01745 -0.01906 -1.36620 D25 0.01416 -0.00018 0.00000 0.00414 0.00444 0.01860 D26 -3.13365 -0.00017 0.00000 0.00176 0.00168 -3.13197 D27 3.13241 0.00044 0.00000 0.00008 0.00061 3.13302 D28 -0.01540 0.00045 0.00000 -0.00230 -0.00215 -0.01755 D29 0.00463 -0.00007 0.00000 -0.01358 -0.01386 -0.00923 D30 -3.13373 0.00011 0.00000 -0.01390 -0.01434 3.13512 D31 -3.13056 -0.00009 0.00000 -0.01118 -0.01107 3.14155 D32 0.01427 0.00009 0.00000 -0.01150 -0.01155 0.00272 D33 -0.01577 0.00044 0.00000 0.00402 0.00351 -0.01226 D34 3.11496 0.00099 0.00000 -0.00263 -0.00291 3.11205 D35 3.12266 0.00026 0.00000 0.00432 0.00396 3.12663 D36 -0.02979 0.00081 0.00000 -0.00232 -0.00245 -0.03225 D37 -0.38846 -0.00497 0.00000 -0.07013 -0.06614 -0.45461 D38 -2.99197 0.01379 0.00000 0.14319 0.13850 -2.85347 D39 0.98729 0.01261 0.00000 0.12679 0.11319 1.10048 D40 1.72252 -0.01031 0.00000 -0.10244 -0.09750 1.62502 D41 -0.88099 0.00845 0.00000 0.11088 0.10714 -0.77385 D42 3.09828 0.00727 0.00000 0.09449 0.08183 -3.10308 D43 -2.61808 -0.00914 0.00000 -0.07808 -0.07008 -2.68816 D44 1.06160 0.00962 0.00000 0.13524 0.13456 1.19616 D45 -1.24232 0.00844 0.00000 0.11885 0.10925 -1.13307 D46 0.34740 0.00186 0.00000 0.04075 0.04014 0.38754 D47 1.94482 0.00746 0.00000 0.30107 0.28879 2.23362 D48 -2.13157 0.01031 0.00000 0.37562 0.37370 -1.75787 D49 2.37674 -0.00065 0.00000 -0.00601 -0.00266 2.37408 D50 -2.30902 0.00494 0.00000 0.25431 0.24598 -2.06304 D51 -0.10223 0.00780 0.00000 0.32886 0.33090 0.22867 D52 -1.78412 -0.00421 0.00000 0.04587 0.04984 -1.73428 D53 -0.18670 0.00138 0.00000 0.30618 0.29849 0.11179 D54 2.02009 0.00424 0.00000 0.38073 0.38340 2.40349 Item Value Threshold Converged? Maximum Force 0.032422 0.000450 NO RMS Force 0.006762 0.000300 NO Maximum Displacement 0.677434 0.001800 NO RMS Displacement 0.126373 0.001200 NO Predicted change in Energy=-2.973725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973607 -1.387482 0.013852 2 6 0 -2.612099 -1.383920 -0.390707 3 6 0 -1.904125 -0.188526 -0.410651 4 6 0 -2.566829 1.006506 -0.031358 5 6 0 -3.891833 0.982794 0.374270 6 6 0 -4.618918 -0.231554 0.409395 7 6 0 -4.593449 -2.743416 -0.024205 8 6 0 -1.989764 -2.683626 -0.667705 9 1 0 -0.864220 -0.147379 -0.734294 10 1 0 -2.006432 1.944026 -0.058227 11 1 0 -4.398153 1.901877 0.671358 12 1 0 -5.647054 -0.237386 0.755481 13 1 0 -5.109476 -2.855063 -0.980954 14 16 0 -3.339668 -4.028183 0.129779 15 1 0 -5.428902 -2.841448 0.689771 16 8 0 -4.036997 -5.199859 -0.320244 17 8 0 -2.538819 -4.177574 1.269283 18 1 0 -1.140796 -2.825308 -0.027267 19 1 0 -1.836752 -2.862069 -1.705434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420347 0.000000 3 C 2.429085 1.389457 0.000000 4 C 2.777093 2.417709 1.418146 0.000000 5 C 2.398915 2.797185 2.437021 1.385905 0.000000 6 C 1.381684 2.448558 2.836270 2.436827 1.415813 7 C 1.491378 2.430700 3.729513 4.262528 3.812569 8 C 2.465794 1.467400 2.509768 3.788801 4.259837 9 H 3.430140 2.168448 1.089881 2.173579 3.416526 10 H 3.869614 3.398911 2.163895 1.092571 2.160037 11 H 3.381189 3.887729 3.429388 2.156211 1.090567 12 H 2.161750 3.440820 3.920685 3.413820 2.171396 13 H 2.105619 2.957963 4.208318 4.720010 4.248344 14 S 2.718201 2.791485 4.134708 5.096207 5.047231 15 H 2.165356 3.350552 4.546754 4.849560 4.133635 16 O 3.827513 4.073904 5.447089 6.384655 6.223232 17 O 3.379250 3.250452 4.374645 5.344823 5.409352 18 H 3.177082 2.091511 2.771692 4.088567 4.714984 19 H 3.113920 2.124758 2.971337 4.278015 4.830269 6 7 8 9 10 6 C 0.000000 7 C 2.549139 0.000000 8 C 3.753033 2.682694 0.000000 9 H 3.925923 4.598998 2.775577 0.000000 10 H 3.431749 5.354056 4.667643 2.477032 0.000000 11 H 2.160761 4.701138 5.349791 4.320184 2.500880 12 H 1.084838 2.828106 4.624427 5.010293 4.321436 13 H 3.009405 1.092758 3.140083 5.041289 5.788917 14 S 4.016100 1.801750 2.065443 4.683492 6.122102 15 H 2.747040 1.103337 3.700719 5.488377 5.930730 16 O 5.055202 2.536019 3.262411 5.980427 7.431483 17 O 4.542829 2.819827 2.507043 4.802195 6.286469 18 H 4.360684 3.453625 1.072837 2.783467 4.847353 19 H 4.374079 3.231097 1.064019 3.042775 5.083368 11 12 13 14 15 11 H 0.000000 12 H 2.478564 0.000000 13 H 5.085725 3.186916 0.000000 14 S 6.048083 4.481705 2.396281 0.000000 15 H 4.854062 2.614010 1.701041 2.467150 0.000000 16 O 7.179719 5.326877 2.661733 1.435832 2.918841 17 O 6.385481 5.044819 3.663452 1.400766 3.236301 18 H 5.783142 5.255131 4.081767 2.511296 4.347672 19 H 5.908054 5.240560 3.351961 2.643214 4.317519 16 17 18 19 16 O 0.000000 17 O 2.411680 0.000000 18 H 3.756635 2.337548 0.000000 19 H 3.496440 3.327520 1.817127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708495 0.703744 0.141514 2 6 0 -0.780413 -0.705526 0.303293 3 6 0 -2.006431 -1.348988 0.187415 4 6 0 -3.163415 -0.574931 -0.083439 5 6 0 -3.072983 0.797661 -0.252402 6 6 0 -1.826899 1.461656 -0.147955 7 6 0 0.672861 1.242881 0.300872 8 6 0 0.484820 -1.427109 0.481523 9 1 0 -2.100013 -2.426092 0.325000 10 1 0 -4.125390 -1.086593 -0.164157 11 1 0 -3.962856 1.390606 -0.466592 12 1 0 -1.768701 2.532735 -0.310055 13 1 0 0.789751 1.579664 1.333845 14 16 0 1.902912 -0.024601 -0.055172 15 1 0 0.821341 2.183723 -0.256015 16 8 0 3.096071 0.528168 0.521400 17 8 0 2.037400 -0.622284 -1.314867 18 1 0 0.600225 -2.158146 -0.295167 19 1 0 0.637017 -1.765681 1.478690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5428766 0.6611489 0.5766325 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 339.5080497172 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998888 -0.045420 -0.008454 0.009431 Ang= -5.41 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) = -0.470465403827E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003664453 -0.015672415 0.000523256 2 6 0.000665506 0.006401606 0.003891410 3 6 -0.006184477 0.011737994 0.000082128 4 6 0.008698909 -0.005848996 -0.003591510 5 6 -0.007705650 -0.002692999 0.001453467 6 6 0.005617693 0.010022252 0.000143671 7 6 -0.002206345 -0.002122043 0.013020728 8 6 -0.046876202 -0.039762966 0.007907782 9 1 -0.001359144 -0.001115989 0.001643124 10 1 -0.001747894 -0.001250816 0.000313527 11 1 0.001088478 -0.000386862 -0.000019169 12 1 -0.000796800 -0.000247066 -0.000858225 13 1 -0.005152908 -0.003435328 -0.009639314 14 16 0.011637979 0.067897459 -0.030911730 15 1 0.001185095 -0.001502206 0.004214693 16 8 0.007918739 -0.003528106 -0.018245293 17 8 0.009225588 -0.008499157 0.039142408 18 1 0.015444995 -0.005180048 0.000101947 19 1 0.006881987 -0.004814314 -0.009172899 ------------------------------------------------------------------- Cartesian Forces: Max 0.067897459 RMS 0.015229242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045557890 RMS 0.007671914 Search for a local minimum. Step number 34 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 33 34 DE= -2.66D-02 DEPred=-2.97D-02 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0454D+00 3.0068D+00 Trust test= 8.95D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 ITU= 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00860 0.01639 0.01889 0.02086 Eigenvalues --- 0.02126 0.02142 0.02192 0.02229 0.02240 Eigenvalues --- 0.02613 0.02846 0.04191 0.06251 0.07574 Eigenvalues --- 0.07980 0.09587 0.10125 0.11527 0.14066 Eigenvalues --- 0.15988 0.15996 0.16031 0.16305 0.18669 Eigenvalues --- 0.22021 0.22413 0.22952 0.24066 0.24538 Eigenvalues --- 0.25518 0.26698 0.32316 0.33468 0.33598 Eigenvalues --- 0.33688 0.33891 0.34539 0.35258 0.37648 Eigenvalues --- 0.42985 0.45402 0.45916 0.46379 0.48894 Eigenvalues --- 0.51785 0.62025 0.81966 1.10824 1.61579 Eigenvalues --- 7.05861 RFO step: Lambda=-6.21156875D-03 EMin= 4.73055359D-03 Quartic linear search produced a step of 0.52197. Iteration 1 RMS(Cart)= 0.06848552 RMS(Int)= 0.01729490 Iteration 2 RMS(Cart)= 0.01571533 RMS(Int)= 0.00495882 Iteration 3 RMS(Cart)= 0.00039340 RMS(Int)= 0.00494544 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00494544 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00494544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68407 0.00107 0.00518 -0.00508 0.00297 2.68704 R2 2.61101 0.00458 0.00096 -0.00354 -0.00244 2.60856 R3 2.81830 -0.00701 -0.00521 0.02284 0.02038 2.83867 R4 2.62569 0.00242 0.00236 -0.00801 -0.00573 2.61997 R5 2.77298 0.01138 0.00115 0.00908 0.01030 2.78328 R6 2.67991 -0.00807 0.00711 -0.01573 -0.00876 2.67115 R7 2.05958 -0.00183 0.00284 -0.00018 0.00266 2.06224 R8 2.61898 0.00235 0.00313 -0.00725 -0.00418 2.61480 R9 2.06466 -0.00198 0.00301 -0.00593 -0.00292 2.06174 R10 2.67550 -0.00571 0.00325 -0.00860 -0.00527 2.67022 R11 2.06087 -0.00084 0.00213 -0.00402 -0.00189 2.05898 R12 2.05005 0.00048 0.00098 0.00236 0.00334 2.05339 R13 2.06501 0.01122 -0.00051 0.01290 0.01240 2.07741 R14 3.40481 -0.01031 -0.05278 -0.02821 -0.08426 3.32056 R15 2.08501 0.00196 0.00923 -0.00096 0.00827 2.09327 R16 3.90312 -0.04556 0.03553 -0.05420 -0.01989 3.88323 R17 2.02737 0.01297 0.00264 0.00556 0.00820 2.03557 R18 2.01070 0.01074 -0.00413 0.02020 0.01607 2.02678 R19 2.71333 0.00475 -0.00420 0.00996 0.00576 2.71909 R20 2.64706 0.03802 -0.02243 0.02399 0.00156 2.64862 A1 2.12603 -0.00211 -0.00155 -0.00536 -0.00835 2.11768 A2 1.97514 -0.00121 0.00744 0.00123 0.01146 1.98660 A3 2.18196 0.00335 -0.00586 0.00376 -0.00406 2.17790 A4 2.08825 -0.00233 -0.00467 0.00438 -0.00025 2.08800 A5 2.04663 -0.00118 0.01591 -0.01182 0.00378 2.05042 A6 2.14505 0.00348 -0.01154 0.01017 -0.00157 2.14347 A7 2.07491 0.00276 0.00659 -0.00160 0.00499 2.07990 A8 2.12106 -0.00226 -0.00721 0.00367 -0.00356 2.11750 A9 2.08689 -0.00047 0.00058 -0.00185 -0.00128 2.08561 A10 2.10671 0.00065 -0.00364 0.00137 -0.00226 2.10446 A11 2.06783 0.00060 0.00528 -0.00339 0.00187 2.06970 A12 2.10861 -0.00126 -0.00165 0.00201 0.00035 2.10896 A13 2.10937 -0.00093 -0.00316 0.00169 -0.00121 2.10816 A14 2.10503 -0.00027 -0.00034 0.00036 -0.00011 2.10492 A15 2.06878 0.00120 0.00350 -0.00205 0.00132 2.07010 A16 2.06078 0.00197 0.00639 -0.00075 0.00611 2.06688 A17 2.12877 -0.00141 -0.00514 0.00119 -0.00418 2.12459 A18 2.09351 -0.00055 -0.00129 -0.00037 -0.00191 2.09160 A19 1.88756 -0.00016 -0.01893 0.03104 0.01971 1.90728 A20 1.93576 -0.00936 -0.02327 -0.00828 -0.03949 1.89626 A21 1.95949 0.00847 0.00381 -0.02597 -0.02366 1.93583 A22 1.90771 0.00173 0.03215 0.02871 0.05991 1.96762 A23 1.77207 0.00002 -0.01221 -0.00238 -0.01678 1.75529 A24 1.99134 0.00012 0.01972 -0.01691 0.00634 1.99768 A25 1.79930 -0.00483 -0.04590 0.00358 -0.04551 1.75378 A26 1.91760 -0.00033 -0.00385 0.04365 0.04316 1.96076 A27 1.97538 0.00656 0.01329 -0.04128 -0.03037 1.94501 A28 1.77290 0.00273 -0.00377 0.04158 0.03858 1.81148 A29 1.94054 0.00094 0.01261 -0.00092 0.01083 1.95137 A30 2.03338 -0.00550 0.01989 -0.03373 -0.01460 2.01878 A31 1.52839 0.01442 0.02713 0.01339 0.04734 1.57573 A32 1.78968 -0.00466 0.06481 0.03422 0.12865 1.91833 A33 2.14530 -0.00201 -0.16672 0.00739 -0.16250 1.98280 A34 2.38563 -0.02043 -0.11501 -0.03140 -0.15823 2.22740 A35 1.58066 0.00688 0.02989 -0.02474 0.02844 1.60910 A36 2.03264 0.00487 0.05801 -0.00039 0.05287 2.08551 D1 -0.01541 -0.00021 -0.01340 -0.02333 -0.03744 -0.05286 D2 3.04215 -0.00044 -0.01814 0.01236 -0.00647 3.03568 D3 3.13733 -0.00271 -0.01565 0.01160 -0.00245 3.13488 D4 -0.08828 -0.00295 -0.02039 0.04729 0.02852 -0.05976 D5 0.02461 -0.00017 0.00845 0.01736 0.02675 0.05136 D6 -3.09933 -0.00116 0.01184 0.01258 0.02527 -3.07407 D7 -3.12951 0.00260 0.01110 -0.02189 -0.01213 3.14155 D8 0.02974 0.00162 0.01449 -0.02666 -0.01361 0.01612 D9 -1.66364 0.00440 0.02653 -0.07991 -0.05666 -1.72030 D10 0.42806 0.00083 0.03960 -0.03015 0.00502 0.43308 D11 2.67878 0.00013 0.05024 -0.08138 -0.03545 2.64334 D12 1.48953 0.00184 0.02414 -0.04359 -0.02024 1.46929 D13 -2.70196 -0.00172 0.03721 0.00618 0.04144 -2.66052 D14 -0.45123 -0.00242 0.04786 -0.04506 0.00097 -0.45026 D15 -0.00653 0.00046 0.00771 0.01629 0.02432 0.01779 D16 -3.12040 -0.00068 0.00963 0.00664 0.01650 -3.10391 D17 -3.05915 0.00097 0.01147 -0.02038 -0.00865 -3.06780 D18 0.11016 -0.00017 0.01339 -0.03003 -0.01648 0.09369 D19 -0.23571 -0.00035 0.00121 -0.04149 -0.03906 -0.27477 D20 -2.11453 -0.00110 0.02941 -0.10545 -0.07599 -2.19051 D21 1.86238 0.00114 -0.00544 -0.06174 -0.06738 1.79500 D22 2.81890 -0.00091 -0.00330 -0.00490 -0.00695 2.81196 D23 0.94008 -0.00166 0.02490 -0.06886 -0.04387 0.89621 D24 -1.36620 0.00059 -0.00995 -0.02514 -0.03526 -1.40146 D25 0.01860 -0.00027 0.00232 -0.00453 -0.00196 0.01664 D26 -3.13197 -0.00038 0.00087 -0.00609 -0.00526 -3.13723 D27 3.13302 0.00081 0.00032 0.00502 0.00568 3.13870 D28 -0.01755 0.00070 -0.00112 0.00346 0.00238 -0.01517 D29 -0.00923 -0.00011 -0.00723 -0.00115 -0.00858 -0.01781 D30 3.13512 0.00015 -0.00748 -0.00307 -0.01094 3.12418 D31 3.14155 0.00000 -0.00578 0.00047 -0.00521 3.13634 D32 0.00272 0.00026 -0.00603 -0.00144 -0.00757 -0.00485 D33 -0.01226 0.00032 0.00183 -0.00525 -0.00391 -0.01617 D34 3.11205 0.00128 -0.00152 -0.00056 -0.00248 3.10957 D35 3.12663 0.00005 0.00207 -0.00337 -0.00160 3.12503 D36 -0.03225 0.00101 -0.00128 0.00132 -0.00017 -0.03242 D37 -0.45461 -0.00505 -0.03452 0.00228 -0.02988 -0.48449 D38 -2.85347 0.01296 0.07229 0.02501 0.08924 -2.76424 D39 1.10048 0.01260 0.05908 -0.01893 0.02978 1.13026 D40 1.62502 -0.00990 -0.05089 0.05368 0.00725 1.63227 D41 -0.77385 0.00811 0.05592 0.07640 0.12637 -0.64748 D42 -3.10308 0.00776 0.04271 0.03247 0.06692 -3.03616 D43 -2.68816 -0.00870 -0.03658 0.05930 0.02953 -2.65863 D44 1.19616 0.00931 0.07024 0.08202 0.14865 1.34481 D45 -1.13307 0.00895 0.05703 0.03809 0.08920 -1.04387 D46 0.38754 0.00312 0.02095 0.02464 0.04657 0.43411 D47 2.23362 0.00673 0.15074 0.08187 0.21999 2.45361 D48 -1.75787 0.00565 0.19506 0.01637 0.20865 -1.54922 D49 2.37408 0.00212 -0.00139 0.08717 0.09033 2.46441 D50 -2.06304 0.00573 0.12840 0.14440 0.26376 -1.79928 D51 0.22867 0.00466 0.17272 0.07889 0.25241 0.48108 D52 -1.73428 -0.00227 0.02602 0.07201 0.10328 -1.63100 D53 0.11179 0.00134 0.15580 0.12924 0.27670 0.38849 D54 2.40349 0.00027 0.20012 0.06373 0.26536 2.66885 Item Value Threshold Converged? Maximum Force 0.045558 0.000450 NO RMS Force 0.007672 0.000300 NO Maximum Displacement 0.457370 0.001800 NO RMS Displacement 0.079241 0.001200 NO Predicted change in Energy=-1.142067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.977533 -1.401247 -0.006239 2 6 0 -2.608540 -1.399329 -0.390572 3 6 0 -1.902792 -0.206086 -0.406979 4 6 0 -2.555774 0.985941 -0.018779 5 6 0 -3.876877 0.963115 0.392039 6 6 0 -4.607287 -0.246318 0.412129 7 6 0 -4.616335 -2.760299 -0.043595 8 6 0 -1.985185 -2.699474 -0.691137 9 1 0 -0.861301 -0.167342 -0.730561 10 1 0 -1.992562 1.920131 -0.039218 11 1 0 -4.375806 1.879180 0.706758 12 1 0 -5.634701 -0.251643 0.765828 13 1 0 -5.178659 -2.871382 -0.981653 14 16 0 -3.361748 -3.976179 0.144199 15 1 0 -5.438221 -2.831371 0.695648 16 8 0 -3.819435 -5.237063 -0.376446 17 8 0 -2.722911 -3.935544 1.391071 18 1 0 -1.092910 -2.869418 -0.112110 19 1 0 -1.889320 -2.853259 -1.748241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421920 0.000000 3 C 2.427663 1.386426 0.000000 4 C 2.778529 2.414649 1.413511 0.000000 5 C 2.399784 2.793260 2.429500 1.383694 0.000000 6 C 1.380393 2.443104 2.826101 2.431636 1.413022 7 C 1.502160 2.450281 3.744244 4.275611 3.821045 8 C 2.474657 1.472850 2.510880 3.789449 4.262197 9 H 3.429003 2.164770 1.091289 2.169778 3.410552 10 H 3.869464 3.394363 2.159655 1.091025 2.156967 11 H 3.380561 3.882781 3.421190 2.153323 1.089566 12 H 2.159603 3.436873 3.912121 3.409841 2.169170 13 H 2.134346 3.020237 4.262084 4.762940 4.276100 14 S 2.651810 2.737418 4.079945 5.029791 4.972264 15 H 2.161367 3.352270 4.539511 4.836402 4.114376 16 O 3.856881 4.024260 5.383789 6.360075 6.247886 17 O 3.154237 3.101567 4.220715 5.122170 5.130941 18 H 3.238484 2.129750 2.799320 4.124618 4.763711 19 H 3.082781 2.115290 2.967607 4.263175 4.805819 6 7 8 9 10 6 C 0.000000 7 C 2.554969 0.000000 8 C 3.756407 2.710344 0.000000 9 H 3.917192 4.614719 2.770625 0.000000 10 H 3.425494 5.365690 4.665384 2.472904 0.000000 11 H 2.158271 4.705916 5.351005 4.313454 2.497601 12 H 1.086605 2.825878 4.629642 5.003162 4.316234 13 H 3.026558 1.099318 3.211266 5.100437 5.830781 14 S 3.941449 1.757163 2.054918 4.639469 6.055971 15 H 2.730079 1.107712 3.723443 5.484461 5.915181 16 O 5.113717 2.623014 3.146881 5.880308 7.394364 17 O 4.256711 2.650382 2.531344 4.708106 6.071908 18 H 4.416596 3.525780 1.077176 2.781607 4.873855 19 H 4.341738 3.217309 1.072524 3.050679 5.071161 11 12 13 14 15 11 H 0.000000 12 H 2.475623 0.000000 13 H 5.105208 3.181933 0.000000 14 S 5.969088 4.407370 2.406093 0.000000 15 H 4.828886 2.588151 1.697737 2.434424 0.000000 16 O 7.219681 5.427190 2.794676 1.438881 3.091474 17 O 6.083696 4.737148 3.576725 1.401590 3.012594 18 H 5.830706 5.315203 4.177254 2.537368 4.419915 19 H 5.882653 5.207382 3.377534 2.647701 4.309034 16 17 18 19 16 O 0.000000 17 O 2.453658 0.000000 18 H 3.620712 2.460301 0.000000 19 H 3.360013 3.423667 1.819739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675625 0.693473 0.205814 2 6 0 -0.746044 -0.724681 0.281564 3 6 0 -1.971193 -1.358612 0.142570 4 6 0 -3.126880 -0.579933 -0.094200 5 6 0 -3.037529 0.796318 -0.206251 6 6 0 -1.795011 1.454311 -0.065450 7 6 0 0.711400 1.242423 0.382734 8 6 0 0.519999 -1.460562 0.439360 9 1 0 -2.062354 -2.442517 0.230613 10 1 0 -4.086635 -1.088308 -0.197944 11 1 0 -3.925620 1.395496 -0.404830 12 1 0 -1.737555 2.532681 -0.185979 13 1 0 0.838302 1.580342 1.421101 14 16 0 1.869095 0.001979 -0.074064 15 1 0 0.829173 2.201475 -0.158906 16 8 0 3.144194 0.273611 0.534800 17 8 0 1.812405 -0.346489 -1.430461 18 1 0 0.654324 -2.212017 -0.320625 19 1 0 0.657349 -1.792217 1.450027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5504809 0.6764098 0.5956718 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8060568436 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 -0.037010 -0.007462 0.002100 Ang= -4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.601306538849E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003777179 -0.017636255 0.000434903 2 6 0.001509532 0.001178597 0.001840897 3 6 -0.001359873 0.010620279 -0.000513216 4 6 0.008857982 -0.003041890 -0.003222369 5 6 -0.008837791 -0.000977689 0.002124251 6 6 0.001242942 0.008407243 0.000300431 7 6 -0.013739109 0.006582939 0.004676476 8 6 -0.049998003 -0.038268526 0.010087541 9 1 -0.001492241 -0.001191698 0.001762100 10 1 -0.001189037 -0.000299185 0.000297100 11 1 0.000629733 0.000155031 0.000116676 12 1 -0.000410340 -0.000043330 -0.001150171 13 1 -0.002088419 -0.001852392 -0.007260490 14 16 0.033523747 0.052421976 -0.036301422 15 1 0.001071784 -0.001451577 0.003960285 16 8 0.005580159 0.005122665 -0.010948322 17 8 0.006723745 -0.011230443 0.041235943 18 1 0.009850104 -0.002822450 -0.001349565 19 1 0.006347906 -0.005673297 -0.006091047 ------------------------------------------------------------------- Cartesian Forces: Max 0.052421976 RMS 0.014847910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049904269 RMS 0.007542509 Search for a local minimum. Step number 35 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 34 35 DE= -1.31D-02 DEPred=-1.14D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-01 DXNew= 5.0454D+00 2.2801D+00 Trust test= 1.15D+00 RLast= 7.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.01606 0.01699 0.01912 0.02087 Eigenvalues --- 0.02127 0.02146 0.02192 0.02241 0.02302 Eigenvalues --- 0.02644 0.03043 0.04265 0.06655 0.07500 Eigenvalues --- 0.08010 0.09451 0.10526 0.11536 0.14736 Eigenvalues --- 0.15990 0.16002 0.16031 0.16450 0.19020 Eigenvalues --- 0.22022 0.22365 0.22845 0.24215 0.24488 Eigenvalues --- 0.25487 0.26867 0.32358 0.33399 0.33577 Eigenvalues --- 0.33665 0.33699 0.34316 0.35243 0.37423 Eigenvalues --- 0.42823 0.44284 0.45563 0.46348 0.48932 Eigenvalues --- 0.51237 0.61717 0.85440 1.11921 1.43288 Eigenvalues --- 3.80062 RFO step: Lambda=-5.79447488D-03 EMin= 5.53641867D-03 Quartic linear search produced a step of 0.52642. Iteration 1 RMS(Cart)= 0.05415398 RMS(Int)= 0.00383700 Iteration 2 RMS(Cart)= 0.00345574 RMS(Int)= 0.00171296 Iteration 3 RMS(Cart)= 0.00001634 RMS(Int)= 0.00171288 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00171288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68704 0.00231 0.00157 -0.01070 -0.00877 2.67827 R2 2.60856 0.00626 -0.00129 0.00361 0.00239 2.61095 R3 2.83867 -0.00873 0.01073 0.01572 0.02750 2.86617 R4 2.61997 0.00566 -0.00302 0.00381 0.00075 2.62072 R5 2.78328 0.00871 0.00542 -0.01059 -0.00585 2.77743 R6 2.67115 -0.00338 -0.00461 -0.00468 -0.00935 2.66180 R7 2.06224 -0.00199 0.00140 -0.00123 0.00017 2.06241 R8 2.61480 0.00578 -0.00220 0.00450 0.00228 2.61708 R9 2.06174 -0.00088 -0.00154 -0.00195 -0.00348 2.05826 R10 2.67022 -0.00288 -0.00278 -0.00119 -0.00393 2.66629 R11 2.05898 -0.00012 -0.00100 -0.00222 -0.00321 2.05577 R12 2.05339 0.00001 0.00176 -0.00088 0.00088 2.05426 R13 2.07741 0.00745 0.00653 -0.00216 0.00436 2.08177 R14 3.32056 0.00257 -0.04435 0.01709 -0.02750 3.29305 R15 2.09327 0.00194 0.00435 -0.00367 0.00069 2.09396 R16 3.88323 -0.04990 -0.01047 -0.04765 -0.05846 3.82478 R17 2.03557 0.00788 0.00432 -0.01967 -0.01535 2.02022 R18 2.02678 0.00738 0.00846 -0.00698 0.00148 2.02826 R19 2.71909 -0.00230 0.00303 0.00101 0.00404 2.72313 R20 2.64862 0.03942 0.00082 0.02000 0.02082 2.66944 A1 2.11768 -0.00056 -0.00440 -0.00031 -0.00532 2.11236 A2 1.98660 -0.00153 0.00604 0.00479 0.01164 1.99825 A3 2.17790 0.00220 -0.00214 -0.00462 -0.00756 2.17034 A4 2.08800 -0.00238 -0.00013 0.00803 0.00805 2.09605 A5 2.05042 -0.00147 0.00199 -0.00837 -0.00735 2.04307 A6 2.14347 0.00386 -0.00083 0.00086 0.00029 2.14376 A7 2.07990 0.00193 0.00263 -0.00705 -0.00452 2.07538 A8 2.11750 -0.00190 -0.00187 0.00518 0.00335 2.12085 A9 2.08561 -0.00001 -0.00067 0.00185 0.00122 2.08683 A10 2.10446 0.00057 -0.00119 0.00106 -0.00020 2.10425 A11 2.06970 0.00065 0.00099 -0.00276 -0.00174 2.06796 A12 2.10896 -0.00122 0.00019 0.00175 0.00197 2.11093 A13 2.10816 -0.00095 -0.00064 0.00296 0.00236 2.11052 A14 2.10492 -0.00013 -0.00006 -0.00033 -0.00041 2.10452 A15 2.07010 0.00108 0.00070 -0.00263 -0.00196 2.06814 A16 2.06688 0.00140 0.00321 -0.00478 -0.00143 2.06545 A17 2.12459 -0.00096 -0.00220 0.00331 0.00104 2.12563 A18 2.09160 -0.00042 -0.00100 0.00143 0.00035 2.09195 A19 1.90728 0.00082 0.01038 -0.00089 0.01250 1.91978 A20 1.89626 -0.01049 -0.02079 -0.01840 -0.04125 1.85501 A21 1.93583 0.00790 -0.01245 -0.02737 -0.04135 1.89448 A22 1.96762 0.00161 0.03154 0.00794 0.03912 2.00675 A23 1.75529 0.00033 -0.00883 0.03004 0.02022 1.77551 A24 1.99768 0.00112 0.00334 0.01098 0.01258 2.01025 A25 1.75378 -0.00175 -0.02396 0.01191 -0.01308 1.74071 A26 1.96076 0.00005 0.02272 0.01691 0.04137 2.00213 A27 1.94501 0.00450 -0.01599 -0.02130 -0.03822 1.90679 A28 1.81148 0.00057 0.02031 -0.01947 0.00172 1.81320 A29 1.95137 0.00105 0.00570 0.00150 0.00568 1.95705 A30 2.01878 -0.00431 -0.00768 0.01082 0.00313 2.02191 A31 1.57573 0.01244 0.02492 0.00280 0.02953 1.60527 A32 1.91833 -0.00522 0.06772 0.00642 0.08471 2.00304 A33 1.98280 0.00217 -0.08554 0.00153 -0.08538 1.89741 A34 2.22740 -0.01705 -0.08330 -0.02934 -0.11737 2.11002 A35 1.60910 0.01223 0.01497 0.04035 0.06159 1.67069 A36 2.08551 -0.00072 0.02783 -0.01641 0.01093 2.09644 D1 -0.05286 -0.00012 -0.01971 -0.00320 -0.02288 -0.07574 D2 3.03568 0.00012 -0.00340 0.00755 0.00440 3.04009 D3 3.13488 -0.00269 -0.00129 0.00011 -0.00016 3.13472 D4 -0.05976 -0.00246 0.01502 0.01087 0.02712 -0.03264 D5 0.05136 -0.00025 0.01408 0.00137 0.01547 0.06683 D6 -3.07407 -0.00126 0.01330 0.00441 0.01783 -3.05624 D7 3.14155 0.00251 -0.00638 -0.00205 -0.00905 3.13250 D8 0.01612 0.00150 -0.00717 0.00099 -0.00669 0.00944 D9 -1.72030 0.00420 -0.02983 -0.00124 -0.03227 -1.75257 D10 0.43308 -0.00003 0.00264 -0.00381 -0.00294 0.43014 D11 2.64334 -0.00066 -0.01866 -0.02241 -0.04135 2.60199 D12 1.46929 0.00161 -0.01065 0.00206 -0.00878 1.46051 D13 -2.66052 -0.00262 0.02182 -0.00051 0.02055 -2.63997 D14 -0.45026 -0.00325 0.00051 -0.01911 -0.01786 -0.46812 D15 0.01779 0.00053 0.01280 0.00335 0.01617 0.03396 D16 -3.10391 -0.00057 0.00868 0.00442 0.01322 -3.09069 D17 -3.06780 0.00046 -0.00455 -0.00773 -0.01252 -3.08032 D18 0.09369 -0.00064 -0.00867 -0.00666 -0.01548 0.07821 D19 -0.27477 -0.00241 -0.02056 -0.01959 -0.03970 -0.31447 D20 -2.19051 -0.00219 -0.04000 -0.00931 -0.04918 -2.23970 D21 1.79500 -0.00024 -0.03547 -0.02038 -0.05528 1.73971 D22 2.81196 -0.00237 -0.00366 -0.00824 -0.01136 2.80060 D23 0.89621 -0.00216 -0.02309 0.00204 -0.02085 0.87536 D24 -1.40146 -0.00021 -0.01856 -0.00903 -0.02695 -1.42841 D25 0.01664 -0.00042 -0.00103 -0.00205 -0.00298 0.01366 D26 -3.13723 -0.00040 -0.00277 0.00229 -0.00042 -3.13766 D27 3.13870 0.00064 0.00299 -0.00306 -0.00005 3.13865 D28 -0.01517 0.00065 0.00126 0.00128 0.00250 -0.01267 D29 -0.01781 -0.00003 -0.00452 0.00052 -0.00397 -0.02177 D30 3.12418 0.00030 -0.00576 -0.00313 -0.00900 3.11518 D31 3.13634 -0.00006 -0.00274 -0.00389 -0.00656 3.12979 D32 -0.00485 0.00027 -0.00399 -0.00754 -0.01159 -0.01644 D33 -0.01617 0.00036 -0.00206 -0.00019 -0.00242 -0.01859 D34 3.10957 0.00135 -0.00131 -0.00315 -0.00473 3.10484 D35 3.12503 0.00004 -0.00084 0.00339 0.00251 3.12754 D36 -0.03242 0.00103 -0.00009 0.00043 0.00021 -0.03221 D37 -0.48449 -0.00565 -0.01573 -0.00527 -0.02065 -0.50514 D38 -2.76424 0.00894 0.04698 0.02390 0.06745 -2.69678 D39 1.13026 0.01320 0.01568 0.04004 0.05270 1.18296 D40 1.63227 -0.01086 0.00382 -0.01404 -0.00910 1.62317 D41 -0.64748 0.00372 0.06652 0.01513 0.07900 -0.56848 D42 -3.03616 0.00798 0.03523 0.03127 0.06425 -2.97192 D43 -2.65863 -0.00860 0.01555 0.03723 0.05508 -2.60355 D44 1.34481 0.00598 0.07825 0.06641 0.14318 1.48799 D45 -1.04387 0.01024 0.04696 0.08255 0.12843 -0.91545 D46 0.43411 0.00433 0.02451 0.01797 0.04350 0.47761 D47 2.45361 0.00170 0.11581 0.01779 0.12894 2.58255 D48 -1.54922 0.00134 0.10984 0.01542 0.12386 -1.42536 D49 2.46441 0.00393 0.04755 0.03421 0.08395 2.54836 D50 -1.79928 0.00130 0.13885 0.03403 0.16940 -1.62988 D51 0.48108 0.00094 0.13287 0.03166 0.16432 0.64540 D52 -1.63100 -0.00036 0.05437 0.03540 0.09232 -1.53868 D53 0.38849 -0.00299 0.14566 0.03522 0.17777 0.56626 D54 2.66885 -0.00335 0.13969 0.03285 0.17269 2.84154 Item Value Threshold Converged? Maximum Force 0.049904 0.000450 NO RMS Force 0.007543 0.000300 NO Maximum Displacement 0.361879 0.001800 NO RMS Displacement 0.054905 0.001200 NO Predicted change in Energy=-6.094734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.979160 -1.408940 -0.022212 2 6 0 -2.609150 -1.406710 -0.385186 3 6 0 -1.895582 -0.217640 -0.399866 4 6 0 -2.543906 0.970455 -0.009794 5 6 0 -3.867414 0.949462 0.397433 6 6 0 -4.604185 -0.253801 0.406709 7 6 0 -4.636930 -2.775122 -0.058242 8 6 0 -1.999387 -2.705853 -0.702350 9 1 0 -0.852994 -0.181883 -0.720559 10 1 0 -1.978020 1.900927 -0.027494 11 1 0 -4.361136 1.862870 0.722051 12 1 0 -5.631523 -0.256657 0.762075 13 1 0 -5.220248 -2.888007 -0.985916 14 16 0 -3.357428 -3.939193 0.152699 15 1 0 -5.432216 -2.803818 0.712815 16 8 0 -3.627937 -5.240910 -0.403086 17 8 0 -2.848685 -3.820641 1.465173 18 1 0 -1.093934 -2.915490 -0.174069 19 1 0 -1.958061 -2.826638 -1.768039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417280 0.000000 3 C 2.429633 1.386824 0.000000 4 C 2.778782 2.407507 1.408563 0.000000 5 C 2.398051 2.783392 2.426095 1.384900 0.000000 6 C 1.381657 2.436486 2.826376 2.432494 1.410942 7 C 1.516711 2.468063 3.764626 4.290972 3.830446 8 C 2.462534 1.469754 2.508680 3.780393 4.249750 9 H 3.430201 2.167201 1.091381 2.166161 3.408310 10 H 3.867791 3.386256 2.152622 1.089182 2.157698 11 H 3.377067 3.871122 3.415579 2.152749 1.087866 12 H 2.161750 3.431263 3.912657 3.411007 2.167895 13 H 2.157929 3.061527 4.304383 4.796180 4.297671 14 S 2.611383 2.694942 4.036369 4.979243 4.921273 15 H 2.144136 3.335748 4.520415 4.807248 4.078625 16 O 3.866835 3.967283 5.313596 6.317503 6.246510 17 O 3.050670 3.050945 4.167540 5.022252 4.993171 18 H 3.258417 2.148689 2.823476 4.150900 4.791311 19 H 3.023677 2.086239 2.946637 4.225228 4.753297 6 7 8 9 10 6 C 0.000000 7 C 2.564042 0.000000 8 C 3.745336 2.715936 0.000000 9 H 3.917568 4.634839 2.772179 0.000000 10 H 3.424635 5.379236 4.655997 2.466601 0.000000 11 H 2.153790 4.711252 5.336667 4.309200 2.498501 12 H 1.087068 2.829275 4.619038 5.003812 4.315863 13 H 3.042692 1.101627 3.238446 5.144554 5.862124 14 S 3.898851 1.742608 2.023984 4.599147 6.003518 15 H 2.698504 1.108076 3.714378 5.467941 5.883379 16 O 5.145880 2.686465 3.027911 5.778828 7.339559 17 O 4.113937 2.571327 2.581126 4.690498 5.976826 18 H 4.443394 3.547667 1.069052 2.798091 4.899078 19 H 4.283806 3.178427 1.073308 3.051741 5.037834 11 12 13 14 15 11 H 0.000000 12 H 2.471413 0.000000 13 H 5.121138 3.185690 0.000000 14 S 5.915702 4.370802 2.423125 0.000000 15 H 4.788035 2.555421 1.713973 2.430545 0.000000 16 O 7.229606 5.496793 2.900224 1.441020 3.231110 17 O 5.928072 4.576080 3.535810 1.412608 2.876561 18 H 5.857505 5.341860 4.205510 2.505623 4.429415 19 H 5.828105 5.147873 3.355197 2.623974 4.269064 16 17 18 19 16 O 0.000000 17 O 2.472810 0.000000 18 H 3.446911 2.566235 0.000000 19 H 3.237327 3.497843 1.815310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661872 0.682342 0.252256 2 6 0 -0.722378 -0.733636 0.257823 3 6 0 -1.939477 -1.378306 0.095487 4 6 0 -3.097339 -0.604259 -0.114887 5 6 0 -3.019639 0.777150 -0.175062 6 6 0 -1.787459 1.442306 -0.001684 7 6 0 0.729543 1.252991 0.449062 8 6 0 0.548549 -1.456581 0.407049 9 1 0 -2.019889 -2.465690 0.142851 10 1 0 -4.050095 -1.117548 -0.237800 11 1 0 -3.909808 1.373922 -0.361916 12 1 0 -1.740277 2.525044 -0.086351 13 1 0 0.858994 1.578324 1.493563 14 16 0 1.842339 0.021297 -0.081313 15 1 0 0.796265 2.215163 -0.096470 16 8 0 3.149729 0.089105 0.520908 17 8 0 1.713147 -0.134651 -1.479330 18 1 0 0.725278 -2.207351 -0.333210 19 1 0 0.659530 -1.770287 1.427471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5503955 0.6871443 0.6073299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6629781008 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.027474 -0.003504 -0.001122 Ang= -3.18 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) = -0.674994254576E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002302407 -0.019294263 0.000904013 2 6 0.003483345 0.002853776 0.001014186 3 6 -0.000097586 0.008920931 -0.000500451 4 6 0.007399300 -0.000837696 -0.002755633 5 6 -0.008750902 -0.000533466 0.002502979 6 6 0.000506533 0.007563840 -0.000007063 7 6 -0.013889578 0.016051970 -0.000373400 8 6 -0.052411009 -0.039950015 0.013125762 9 1 -0.001421154 -0.001646648 0.001788564 10 1 -0.000946958 0.000964155 0.000601135 11 1 0.000286846 0.001188034 0.000218523 12 1 -0.000336590 -0.000070375 -0.001447612 13 1 -0.000483306 -0.001367410 -0.004788454 14 16 0.043357537 0.041345736 -0.030165633 15 1 -0.000034375 -0.003913092 0.003181791 16 8 0.000860157 0.009495244 -0.007129596 17 8 0.004064676 -0.011782641 0.032207675 18 1 0.013351360 -0.000891848 -0.000218252 19 1 0.007364110 -0.008096232 -0.008158533 ------------------------------------------------------------------- Cartesian Forces: Max 0.052411009 RMS 0.014456602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048481327 RMS 0.007118609 Search for a local minimum. Step number 36 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 35 36 DE= -7.37D-03 DEPred=-6.09D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 5.0454D+00 1.6105D+00 Trust test= 1.21D+00 RLast= 5.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.01633 0.01839 0.02045 0.02087 Eigenvalues --- 0.02130 0.02149 0.02192 0.02241 0.02487 Eigenvalues --- 0.02730 0.03318 0.04456 0.06907 0.07442 Eigenvalues --- 0.08052 0.09325 0.10713 0.11432 0.15252 Eigenvalues --- 0.15988 0.16004 0.16030 0.16628 0.18106 Eigenvalues --- 0.21989 0.22206 0.22704 0.24258 0.24481 Eigenvalues --- 0.24707 0.26436 0.30857 0.32884 0.33620 Eigenvalues --- 0.33647 0.33716 0.34023 0.35439 0.37467 Eigenvalues --- 0.42574 0.43747 0.45609 0.46441 0.48822 Eigenvalues --- 0.50961 0.61265 0.72438 1.14617 1.37830 Eigenvalues --- 3.27056 RFO step: Lambda=-7.05429467D-03 EMin= 5.34236264D-03 Quartic linear search produced a step of 0.67436. Iteration 1 RMS(Cart)= 0.04858742 RMS(Int)= 0.00186534 Iteration 2 RMS(Cart)= 0.00175476 RMS(Int)= 0.00066780 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00066780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67827 0.00533 -0.00591 -0.01744 -0.02314 2.65514 R2 2.61095 0.00666 0.00161 0.00329 0.00495 2.61590 R3 2.86617 -0.01192 0.01854 0.01068 0.02960 2.89576 R4 2.62072 0.00669 0.00051 -0.00170 -0.00118 2.61954 R5 2.77743 0.01304 -0.00395 0.00945 0.00524 2.78267 R6 2.66180 0.00079 -0.00631 -0.00187 -0.00822 2.65357 R7 2.06241 -0.00194 0.00012 -0.00295 -0.00283 2.05958 R8 2.61708 0.00636 0.00154 0.00324 0.00471 2.62179 R9 2.05826 0.00032 -0.00235 -0.00036 -0.00271 2.05555 R10 2.66629 -0.00164 -0.00265 -0.00136 -0.00403 2.66227 R11 2.05577 0.00093 -0.00217 0.00058 -0.00158 2.05419 R12 2.05426 -0.00015 0.00059 0.00029 0.00088 2.05514 R13 2.08177 0.00443 0.00294 0.00204 0.00498 2.08675 R14 3.29305 0.00840 -0.01855 0.02619 0.00740 3.30045 R15 2.09396 0.00234 0.00046 -0.00906 -0.00860 2.08536 R16 3.82478 -0.04848 -0.03942 -0.09737 -0.13678 3.68800 R17 2.02022 0.01138 -0.01035 0.00461 -0.00574 2.01447 R18 2.02826 0.00930 0.00100 0.01219 0.01319 2.04145 R19 2.72313 -0.00599 0.00273 0.00013 0.00286 2.72599 R20 2.66944 0.03040 0.01404 0.03797 0.05201 2.72145 A1 2.11236 0.00015 -0.00359 0.00313 -0.00078 2.11158 A2 1.99825 -0.00198 0.00785 -0.00530 0.00264 2.00089 A3 2.17034 0.00197 -0.00510 0.00100 -0.00455 2.16579 A4 2.09605 -0.00359 0.00543 0.00402 0.00947 2.10552 A5 2.04307 -0.00199 -0.00496 -0.02213 -0.02759 2.01548 A6 2.14376 0.00559 0.00019 0.01843 0.01841 2.16217 A7 2.07538 0.00219 -0.00305 -0.00309 -0.00611 2.06928 A8 2.12085 -0.00249 0.00226 -0.00005 0.00218 2.12303 A9 2.08683 0.00032 0.00082 0.00321 0.00401 2.09084 A10 2.10425 0.00049 -0.00014 0.00088 0.00071 2.10496 A11 2.06796 0.00123 -0.00117 0.00028 -0.00088 2.06709 A12 2.11093 -0.00173 0.00133 -0.00118 0.00016 2.11109 A13 2.11052 -0.00117 0.00159 -0.00179 -0.00021 2.11030 A14 2.10452 -0.00025 -0.00027 0.00019 -0.00009 2.10443 A15 2.06814 0.00142 -0.00132 0.00160 0.00028 2.06842 A16 2.06545 0.00192 -0.00096 -0.00313 -0.00399 2.06147 A17 2.12563 -0.00131 0.00070 0.00155 0.00219 2.12783 A18 2.09195 -0.00059 0.00024 0.00165 0.00183 2.09378 A19 1.91978 0.00154 0.00843 0.01386 0.02350 1.94328 A20 1.85501 -0.00834 -0.02782 0.00117 -0.02757 1.82744 A21 1.89448 0.00722 -0.02789 -0.00949 -0.03884 1.85564 A22 2.00675 0.00039 0.02638 -0.00521 0.02074 2.02749 A23 1.77551 0.00037 0.01363 0.01856 0.03203 1.80753 A24 2.01025 -0.00007 0.00848 -0.01804 -0.01195 1.99830 A25 1.74071 -0.00155 -0.00882 0.03231 0.02205 1.76276 A26 2.00213 0.00041 0.02790 0.02324 0.05086 2.05299 A27 1.90679 0.00385 -0.02577 -0.03282 -0.05847 1.84832 A28 1.81320 0.00159 0.00116 0.01760 0.01725 1.83045 A29 1.95705 0.00086 0.00383 -0.00697 -0.00301 1.95404 A30 2.02191 -0.00478 0.00211 -0.02252 -0.01976 2.00216 A31 1.60527 0.01114 0.01992 -0.00891 0.01161 1.61688 A32 2.00304 -0.00693 0.05713 -0.00675 0.05338 2.05642 A33 1.89741 0.00371 -0.05758 0.05526 -0.00349 1.89393 A34 2.11002 -0.01326 -0.07915 0.01193 -0.06798 2.04205 A35 1.67069 0.01212 0.04153 -0.00802 0.03526 1.70594 A36 2.09644 -0.00165 0.00737 -0.03365 -0.02664 2.06979 D1 -0.07574 -0.00025 -0.01543 0.00091 -0.01481 -0.09055 D2 3.04009 0.00029 0.00297 0.01485 0.01715 3.05724 D3 3.13472 -0.00250 -0.00011 0.01877 0.01861 -3.12986 D4 -0.03264 -0.00196 0.01829 0.03272 0.05057 0.01793 D5 0.06683 -0.00008 0.01043 0.00229 0.01275 0.07958 D6 -3.05624 -0.00121 0.01203 -0.00188 0.01015 -3.04608 D7 3.13250 0.00223 -0.00610 -0.01765 -0.02363 3.10888 D8 0.00944 0.00110 -0.00451 -0.02181 -0.02623 -0.01679 D9 -1.75257 0.00310 -0.02176 -0.02848 -0.05080 -1.80336 D10 0.43014 -0.00089 -0.00198 -0.02563 -0.02916 0.40099 D11 2.60199 -0.00181 -0.02788 -0.05222 -0.07928 2.52272 D12 1.46051 0.00086 -0.00592 -0.01002 -0.01638 1.44413 D13 -2.63997 -0.00313 0.01386 -0.00717 0.00526 -2.63471 D14 -0.46812 -0.00405 -0.01204 -0.03376 -0.04486 -0.51298 D15 0.03396 0.00062 0.01091 -0.00212 0.00909 0.04305 D16 -3.09069 -0.00052 0.00891 -0.00722 0.00196 -3.08873 D17 -3.08032 0.00017 -0.00845 -0.01626 -0.02496 -3.10529 D18 0.07821 -0.00097 -0.01044 -0.02137 -0.03209 0.04612 D19 -0.31447 -0.00286 -0.02677 -0.03472 -0.06133 -0.37580 D20 -2.23970 -0.00398 -0.03317 -0.08119 -0.11507 -2.35477 D21 1.73971 -0.00120 -0.03728 -0.03929 -0.07632 1.66339 D22 2.80060 -0.00246 -0.00766 -0.02062 -0.02837 2.77222 D23 0.87536 -0.00358 -0.01406 -0.06708 -0.08211 0.79325 D24 -1.42841 -0.00079 -0.01817 -0.02518 -0.04337 -1.47178 D25 0.01366 -0.00046 -0.00201 -0.00012 -0.00216 0.01150 D26 -3.13766 -0.00050 -0.00029 -0.00263 -0.00294 -3.14059 D27 3.13865 0.00063 -0.00004 0.00486 0.00481 -3.13972 D28 -0.01267 0.00060 0.00169 0.00235 0.00404 -0.00863 D29 -0.02177 -0.00007 -0.00267 0.00370 0.00101 -0.02076 D30 3.11518 0.00038 -0.00607 0.00256 -0.00349 3.11170 D31 3.12979 -0.00005 -0.00442 0.00627 0.00181 3.13160 D32 -0.01644 0.00040 -0.00782 0.00513 -0.00268 -0.01913 D33 -0.01859 0.00035 -0.00163 -0.00453 -0.00613 -0.02472 D34 3.10484 0.00145 -0.00319 -0.00046 -0.00357 3.10127 D35 3.12754 -0.00008 0.00169 -0.00341 -0.00172 3.12582 D36 -0.03221 0.00102 0.00014 0.00067 0.00083 -0.03137 D37 -0.50514 -0.00595 -0.01392 0.00291 -0.01060 -0.51574 D38 -2.69678 0.00545 0.04549 -0.00318 0.04190 -2.65488 D39 1.18296 0.01100 0.03554 -0.00453 0.03044 1.21340 D40 1.62317 -0.00984 -0.00614 0.01809 0.01204 1.63521 D41 -0.56848 0.00157 0.05328 0.01200 0.06455 -0.50393 D42 -2.97192 0.00712 0.04333 0.01065 0.05308 -2.91884 D43 -2.60355 -0.00908 0.03715 0.02510 0.06273 -2.54082 D44 1.48799 0.00232 0.09656 0.01902 0.11523 1.60322 D45 -0.91545 0.00787 0.08661 0.01766 0.10376 -0.81168 D46 0.47761 0.00375 0.02933 0.01719 0.04698 0.52459 D47 2.58255 -0.00203 0.08695 0.00721 0.09272 2.67526 D48 -1.42536 -0.00217 0.08353 -0.03687 0.04596 -1.37940 D49 2.54836 0.00413 0.05662 0.06028 0.11796 2.66632 D50 -1.62988 -0.00165 0.11424 0.05030 0.16369 -1.46619 D51 0.64540 -0.00178 0.11081 0.00622 0.11693 0.76232 D52 -1.53868 -0.00017 0.06226 0.04027 0.10345 -1.43523 D53 0.56626 -0.00595 0.11988 0.03030 0.14918 0.71544 D54 2.84154 -0.00609 0.11645 -0.01378 0.10242 2.94395 Item Value Threshold Converged? Maximum Force 0.048481 0.000450 NO RMS Force 0.007119 0.000300 NO Maximum Displacement 0.278769 0.001800 NO RMS Displacement 0.048872 0.001200 NO Predicted change in Energy=-5.619574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982710 -1.401550 -0.046199 2 6 0 -2.614820 -1.405238 -0.367127 3 6 0 -1.886375 -0.225868 -0.368519 4 6 0 -2.532321 0.962628 0.008361 5 6 0 -3.867052 0.951746 0.386826 6 6 0 -4.611924 -0.244018 0.378568 7 6 0 -4.648597 -2.781452 -0.071290 8 6 0 -2.045364 -2.722264 -0.698037 9 1 0 -0.836955 -0.202384 -0.661799 10 1 0 -1.959032 1.887035 0.005628 11 1 0 -4.359045 1.867352 0.705005 12 1 0 -5.646444 -0.241876 0.713970 13 1 0 -5.256322 -2.917879 -0.983128 14 16 0 -3.336180 -3.911211 0.155752 15 1 0 -5.396367 -2.779728 0.740255 16 8 0 -3.480418 -5.232391 -0.405124 17 8 0 -2.852550 -3.784907 1.506353 18 1 0 -1.106980 -2.978755 -0.262112 19 1 0 -2.078439 -2.796828 -1.775240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405037 0.000000 3 C 2.425023 1.386199 0.000000 4 C 2.774156 2.398872 1.404211 0.000000 5 C 2.395597 2.773427 2.424954 1.387393 0.000000 6 C 1.384275 2.427533 2.826143 2.432651 1.408812 7 C 1.532372 2.473405 3.774814 4.301523 3.841542 8 C 2.433616 1.472528 2.523064 3.783457 4.241912 9 H 3.422387 2.166678 1.089884 2.163477 3.407802 10 H 3.861702 3.377583 2.147003 1.087748 2.158846 11 H 3.375153 3.860263 3.412934 2.154242 1.087028 12 H 2.165805 3.422415 3.912820 3.412693 2.167486 13 H 2.190703 3.105652 4.356743 4.843714 4.333686 14 S 2.599459 2.659636 3.994816 4.941884 4.897302 15 H 2.125162 3.294316 4.480137 4.769031 4.048161 16 O 3.880267 3.924004 5.254292 6.280774 6.246616 17 O 3.060730 3.037970 4.137075 4.988548 4.971763 18 H 3.286947 2.181872 2.863069 4.199911 4.846437 19 H 2.926197 2.051099 2.936935 4.185779 4.682463 6 7 8 9 10 6 C 0.000000 7 C 2.577263 0.000000 8 C 3.726662 2.678271 0.000000 9 H 3.915927 4.639925 2.794880 0.000000 10 H 3.423201 5.388361 4.663500 2.463775 0.000000 11 H 2.151370 4.722060 5.327872 4.307793 2.499916 12 H 1.087535 2.839327 4.594983 5.002548 4.316366 13 H 3.069038 1.104261 3.229519 5.196919 5.910749 14 S 3.889149 1.746523 1.951604 4.546418 5.961437 15 H 2.678805 1.103526 3.647082 5.421872 5.842399 16 O 5.174780 2.735542 2.906186 5.688123 7.291746 17 O 4.111592 2.592617 2.576838 4.647362 5.934768 18 H 4.491535 3.552238 1.066013 2.817959 4.947079 19 H 4.192167 3.083730 1.080287 3.084181 5.012416 11 12 13 14 15 11 H 0.000000 12 H 2.471097 0.000000 13 H 5.152993 3.192699 0.000000 14 S 5.894042 4.371836 2.443502 0.000000 15 H 4.761579 2.550279 1.734575 2.422038 0.000000 16 O 7.239525 5.554213 2.974037 1.442533 3.316370 17 O 5.904212 4.581134 3.567545 1.440130 2.840475 18 H 5.915741 5.389803 4.211961 2.452228 4.409444 19 H 5.753899 5.045255 3.277351 2.559783 4.163730 16 17 18 19 16 O 0.000000 17 O 2.478543 0.000000 18 H 3.276056 2.612348 0.000000 19 H 3.126457 3.513459 1.807315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672136 0.683321 0.275049 2 6 0 -0.705819 -0.721143 0.253211 3 6 0 -1.903673 -1.396386 0.077881 4 6 0 -3.072773 -0.646756 -0.129645 5 6 0 -3.025046 0.739178 -0.171696 6 6 0 -1.810436 1.427562 0.016986 7 6 0 0.724400 1.286131 0.460712 8 6 0 0.594021 -1.388839 0.434700 9 1 0 -1.956095 -2.484624 0.106796 10 1 0 -4.011738 -1.178673 -0.266045 11 1 0 -3.925693 1.317996 -0.359941 12 1 0 -1.783768 2.512291 -0.056397 13 1 0 0.871166 1.649741 1.493010 14 16 0 1.821059 0.038908 -0.079766 15 1 0 0.746855 2.208744 -0.144309 16 8 0 3.142206 0.007081 0.498559 17 8 0 1.690217 -0.097841 -1.507405 18 1 0 0.828652 -2.199346 -0.216766 19 1 0 0.663067 -1.620992 1.487485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5557213 0.6915897 0.6134844 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1118807488 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000834 -0.001011 -0.004007 Ang= -0.48 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) = -0.744327736668E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015236215 -0.022727611 0.003954606 2 6 0.010669534 -0.000272782 -0.000452818 3 6 0.001878547 0.007999543 -0.000252306 4 6 0.006085888 0.000954220 -0.001932231 5 6 -0.008515890 -0.000596675 0.002426325 6 6 -0.000046950 0.007027797 -0.000817697 7 6 -0.007691312 0.019830819 0.000520634 8 6 -0.046310181 -0.034234922 0.007214023 9 1 -0.000673247 -0.001724155 0.001370340 10 1 -0.000746893 0.001982020 0.000680366 11 1 0.000215408 0.001713326 0.000270720 12 1 -0.000065012 -0.000228800 -0.001614330 13 1 0.001715063 -0.000299698 -0.001619569 14 16 0.050203936 0.034435410 -0.007432696 15 1 -0.003632416 -0.005473829 0.003320600 16 8 -0.005238851 0.010953533 -0.006420148 17 8 -0.006675224 -0.011245368 0.009942887 18 1 0.015518404 0.001797304 0.000667748 19 1 0.008545409 -0.009890131 -0.009826456 ------------------------------------------------------------------- Cartesian Forces: Max 0.050203936 RMS 0.013075779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036871103 RMS 0.006198630 Search for a local minimum. Step number 37 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 36 37 DE= -6.93D-03 DEPred=-5.62D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 5.0454D+00 1.4867D+00 Trust test= 1.23D+00 RLast= 4.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.01642 0.01890 0.02041 0.02087 Eigenvalues --- 0.02129 0.02155 0.02192 0.02242 0.02379 Eigenvalues --- 0.02774 0.03409 0.05032 0.07259 0.07437 Eigenvalues --- 0.08072 0.09403 0.11001 0.11443 0.14063 Eigenvalues --- 0.15937 0.15998 0.16029 0.16042 0.17392 Eigenvalues --- 0.21345 0.22036 0.22638 0.23405 0.24338 Eigenvalues --- 0.24468 0.26400 0.29322 0.32871 0.33630 Eigenvalues --- 0.33654 0.33741 0.33923 0.35736 0.37567 Eigenvalues --- 0.42355 0.43537 0.45613 0.46348 0.48645 Eigenvalues --- 0.50482 0.56226 0.62980 1.18395 1.40723 Eigenvalues --- 2.93660 RFO step: Lambda=-7.31221289D-03 EMin= 6.10926981D-03 Quartic linear search produced a step of 0.54820. Iteration 1 RMS(Cart)= 0.04318783 RMS(Int)= 0.00173328 Iteration 2 RMS(Cart)= 0.00193166 RMS(Int)= 0.00051370 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00051368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 0.01453 -0.01268 0.01883 0.00635 2.66149 R2 2.61590 0.00614 0.00271 0.00263 0.00534 2.62124 R3 2.89576 -0.01711 0.01622 -0.00606 0.01004 2.90581 R4 2.61954 0.00848 -0.00065 0.00849 0.00787 2.62741 R5 2.78267 0.01294 0.00287 -0.00846 -0.00539 2.77729 R6 2.65357 0.00402 -0.00451 -0.00029 -0.00480 2.64877 R7 2.05958 -0.00105 -0.00155 -0.00361 -0.00516 2.05442 R8 2.62179 0.00697 0.00258 0.00381 0.00635 2.62815 R9 2.05555 0.00129 -0.00149 0.00227 0.00079 2.05633 R10 2.66227 -0.00063 -0.00221 -0.00112 -0.00336 2.65891 R11 2.05419 0.00142 -0.00087 0.00010 -0.00077 2.05342 R12 2.05514 -0.00044 0.00048 -0.00671 -0.00622 2.04892 R13 2.08675 0.00043 0.00273 -0.01929 -0.01656 2.07019 R14 3.30045 0.00685 0.00406 0.04329 0.04676 3.34721 R15 2.08536 0.00489 -0.00471 0.00793 0.00321 2.08858 R16 3.68800 -0.03687 -0.07498 -0.05622 -0.13082 3.55717 R17 2.01447 0.01350 -0.00315 -0.01403 -0.01717 1.99730 R18 2.04145 0.01022 0.00723 -0.01192 -0.00469 2.03676 R19 2.72599 -0.00701 0.00157 -0.01738 -0.01582 2.71018 R20 2.72145 0.00610 0.02851 0.00736 0.03587 2.75733 A1 2.11158 -0.00029 -0.00043 0.00386 0.00335 2.11493 A2 2.00089 -0.00159 0.00145 -0.00875 -0.00762 1.99326 A3 2.16579 0.00208 -0.00249 0.00696 0.00461 2.17040 A4 2.10552 -0.00480 0.00519 0.00424 0.00925 2.11477 A5 2.01548 -0.00082 -0.01512 -0.01857 -0.03375 1.98173 A6 2.16217 0.00562 0.01009 0.01429 0.02407 2.18624 A7 2.06928 0.00190 -0.00335 -0.01205 -0.01532 2.05395 A8 2.12303 -0.00248 0.00120 0.00387 0.00501 2.12804 A9 2.09084 0.00059 0.00220 0.00808 0.01022 2.10106 A10 2.10496 0.00093 0.00039 0.00675 0.00715 2.11211 A11 2.06709 0.00140 -0.00048 -0.00067 -0.00117 2.06591 A12 2.11109 -0.00232 0.00009 -0.00599 -0.00593 2.10516 A13 2.11030 -0.00012 -0.00012 0.00978 0.00966 2.11996 A14 2.10443 -0.00097 -0.00005 -0.00849 -0.00854 2.09589 A15 2.06842 0.00110 0.00015 -0.00130 -0.00116 2.06726 A16 2.06147 0.00242 -0.00219 -0.01089 -0.01307 2.04840 A17 2.12783 -0.00174 0.00120 0.00471 0.00589 2.13371 A18 2.09378 -0.00067 0.00100 0.00605 0.00705 2.10083 A19 1.94328 0.00113 0.01288 -0.01907 -0.00650 1.93678 A20 1.82744 -0.00665 -0.01512 -0.00094 -0.01641 1.81103 A21 1.85564 0.00689 -0.02129 0.01103 -0.01043 1.84521 A22 2.02749 0.00001 0.01137 -0.02025 -0.00981 2.01768 A23 1.80753 -0.00022 0.01756 0.00953 0.02720 1.83473 A24 1.99830 -0.00017 -0.00655 0.02116 0.01442 2.01272 A25 1.76276 -0.00553 0.01209 0.02612 0.03694 1.79970 A26 2.05299 -0.00065 0.02788 -0.03154 -0.00406 2.04893 A27 1.84832 0.00595 -0.03205 0.00971 -0.02183 1.82649 A28 1.83045 0.00480 0.00945 -0.02416 -0.01592 1.81453 A29 1.95404 0.00102 -0.00165 0.00217 0.00170 1.95574 A30 2.00216 -0.00562 -0.01083 0.01851 0.00779 2.00994 A31 1.61688 0.01220 0.00637 -0.01833 -0.01260 1.60428 A32 2.05642 -0.00920 0.02927 -0.02037 0.00769 2.06412 A33 1.89393 -0.00003 -0.00191 -0.04367 -0.04563 1.84830 A34 2.04205 -0.01098 -0.03726 -0.02075 -0.05738 1.98467 A35 1.70594 0.01268 0.01933 0.09583 0.11561 1.82156 A36 2.06979 0.00077 -0.01460 0.01748 0.00263 2.07242 D1 -0.09055 0.00047 -0.00812 0.02324 0.01457 -0.07599 D2 3.05724 0.00085 0.00940 0.03080 0.03869 3.09593 D3 -3.12986 -0.00166 0.01020 0.00139 0.01075 -3.11912 D4 0.01793 -0.00128 0.02772 0.00895 0.03487 0.05280 D5 0.07958 -0.00052 0.00699 -0.02066 -0.01334 0.06625 D6 -3.04608 -0.00138 0.00557 -0.01122 -0.00559 -3.05167 D7 3.10888 0.00158 -0.01295 0.00236 -0.00986 3.09902 D8 -0.01679 0.00072 -0.01438 0.01180 -0.00211 -0.01890 D9 -1.80336 0.00261 -0.02785 0.04535 0.01722 -1.78614 D10 0.40099 -0.00119 -0.01598 0.00799 -0.00938 0.39161 D11 2.52272 -0.00139 -0.04346 0.03725 -0.00595 2.51677 D12 1.44413 0.00058 -0.00898 0.02298 0.01338 1.45750 D13 -2.63471 -0.00323 0.00288 -0.01438 -0.01322 -2.64793 D14 -0.51298 -0.00343 -0.02459 0.01488 -0.00979 -0.52277 D15 0.04305 0.00014 0.00498 -0.01189 -0.00637 0.03667 D16 -3.08873 -0.00066 0.00108 0.00008 0.00142 -3.08730 D17 -3.10529 -0.00031 -0.01368 -0.02023 -0.03368 -3.13896 D18 0.04612 -0.00111 -0.01759 -0.00826 -0.02588 0.02025 D19 -0.37580 -0.00199 -0.03362 -0.03217 -0.06635 -0.44215 D20 -2.35477 -0.00389 -0.06308 -0.00619 -0.06951 -2.42428 D21 1.66339 -0.00103 -0.04184 -0.01536 -0.05740 1.60600 D22 2.77222 -0.00155 -0.01555 -0.02429 -0.04100 2.73122 D23 0.79325 -0.00345 -0.04501 0.00168 -0.04416 0.74909 D24 -1.47178 -0.00059 -0.02377 -0.00748 -0.03205 -1.50382 D25 0.01150 -0.00047 -0.00118 -0.00221 -0.00350 0.00801 D26 -3.14059 -0.00037 -0.00161 0.00718 0.00544 -3.13516 D27 -3.13972 0.00030 0.00264 -0.01397 -0.01120 3.13227 D28 -0.00863 0.00040 0.00221 -0.00458 -0.00226 -0.01090 D29 -0.02076 0.00006 0.00055 0.00482 0.00520 -0.01556 D30 3.11170 0.00045 -0.00191 0.00267 0.00079 3.11249 D31 3.13160 -0.00007 0.00099 -0.00484 -0.00396 3.12764 D32 -0.01913 0.00032 -0.00147 -0.00699 -0.00837 -0.02750 D33 -0.02472 0.00035 -0.00336 0.00641 0.00316 -0.02156 D34 3.10127 0.00119 -0.00196 -0.00285 -0.00444 3.09683 D35 3.12582 -0.00002 -0.00094 0.00855 0.00754 3.13336 D36 -0.03137 0.00081 0.00046 -0.00070 -0.00006 -0.03143 D37 -0.51574 -0.00609 -0.00581 -0.02161 -0.02655 -0.54229 D38 -2.65488 0.00266 0.02297 0.02322 0.04699 -2.60790 D39 1.21340 0.01157 0.01668 0.06917 0.08611 1.29951 D40 1.63521 -0.00969 0.00660 -0.05967 -0.05286 1.58235 D41 -0.50393 -0.00094 0.03538 -0.01483 0.02067 -0.48326 D42 -2.91884 0.00797 0.02910 0.03112 0.05980 -2.85904 D43 -2.54082 -0.01013 0.03439 -0.04529 -0.01072 -2.55154 D44 1.60322 -0.00139 0.06317 -0.00046 0.06281 1.66604 D45 -0.81168 0.00753 0.05688 0.04549 0.10194 -0.70974 D46 0.52459 0.00286 0.02576 0.03062 0.05683 0.58142 D47 2.67526 -0.00454 0.05083 -0.01337 0.03819 2.71345 D48 -1.37940 -0.00028 0.02519 0.06863 0.09420 -1.28521 D49 2.66632 0.00162 0.06466 -0.00258 0.06202 2.72834 D50 -1.46619 -0.00577 0.08973 -0.04657 0.04337 -1.42282 D51 0.76232 -0.00152 0.06410 0.03543 0.09938 0.86171 D52 -1.43523 -0.00147 0.05671 0.00525 0.06191 -1.37333 D53 0.71544 -0.00886 0.08178 -0.03873 0.04326 0.75870 D54 2.94395 -0.00460 0.05614 0.04327 0.09927 3.04323 Item Value Threshold Converged? Maximum Force 0.036871 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.226134 0.001800 NO RMS Displacement 0.043090 0.001200 NO Predicted change in Energy=-4.995504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984295 -1.397187 -0.042582 2 6 0 -2.610966 -1.402885 -0.354868 3 6 0 -1.867277 -0.228139 -0.351035 4 6 0 -2.521240 0.955364 0.018189 5 6 0 -3.864881 0.949645 0.377076 6 6 0 -4.622948 -0.235666 0.366123 7 6 0 -4.641712 -2.787073 -0.064919 8 6 0 -2.095024 -2.732563 -0.709422 9 1 0 -0.818849 -0.210460 -0.638069 10 1 0 -1.951294 1.882329 0.019158 11 1 0 -4.349890 1.871372 0.686805 12 1 0 -5.658005 -0.227366 0.688876 13 1 0 -5.220530 -2.932258 -0.983618 14 16 0 -3.283231 -3.899621 0.167778 15 1 0 -5.389704 -2.777690 0.748682 16 8 0 -3.360753 -5.200698 -0.430565 17 8 0 -2.918472 -3.795936 1.576754 18 1 0 -1.145980 -3.002795 -0.330769 19 1 0 -2.192843 -2.785961 -1.781452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408398 0.000000 3 C 2.437946 1.390365 0.000000 4 C 2.771050 2.389259 1.401669 0.000000 5 C 2.387047 2.764496 2.430585 1.390756 0.000000 6 C 1.387101 2.435220 2.847472 2.440653 1.407035 7 C 1.537686 2.474667 3.785168 4.302225 3.842120 8 C 2.407748 1.469677 2.540167 3.783106 4.227474 9 H 3.432633 2.171120 1.087153 2.165169 3.413895 10 H 3.859032 3.371600 2.144336 1.088165 2.158661 11 H 3.368848 3.850934 3.412979 2.151761 1.086621 12 H 2.169060 3.428658 3.930781 3.418767 2.167457 13 H 2.184094 3.089358 4.353932 4.837704 4.331102 14 S 2.607282 2.637952 3.969115 4.916694 4.888507 15 H 2.122985 3.290790 4.485207 4.764178 4.044281 16 O 3.873762 3.871860 5.192604 6.229226 6.223596 17 O 3.084190 3.090699 4.189339 5.016151 4.985525 18 H 3.273692 2.169442 2.866949 4.204775 4.849253 19 H 2.856862 2.030485 2.948650 4.164621 4.627063 6 7 8 9 10 6 C 0.000000 7 C 2.587629 0.000000 8 C 3.712371 2.627542 0.000000 9 H 3.934490 4.645612 2.827493 0.000000 10 H 3.426955 5.389687 4.674261 2.468633 0.000000 11 H 2.148722 4.727722 5.313200 4.307850 2.489807 12 H 1.084242 2.855374 4.574504 5.017819 4.317296 13 H 3.074169 1.095499 3.143859 5.186750 5.905396 14 S 3.906245 1.771266 1.882376 4.509154 5.935241 15 H 2.682564 1.105227 3.603196 5.422773 5.837007 16 O 5.184534 2.756835 2.787745 5.604178 7.235889 17 O 4.128727 2.585044 2.652439 4.708449 5.966928 18 H 4.497996 3.512458 1.056924 2.828176 4.963408 19 H 4.125711 2.990559 1.077807 3.135026 5.009339 11 12 13 14 15 11 H 0.000000 12 H 2.473028 0.000000 13 H 5.159765 3.210150 0.000000 14 S 5.891647 4.404152 2.452475 0.000000 15 H 4.764327 2.565096 1.747391 2.456300 0.000000 16 O 7.227799 5.591471 2.985039 1.434164 3.373164 17 O 5.912643 4.585637 3.549777 1.459114 2.798128 18 H 5.920980 5.394540 4.127123 2.370799 4.384642 19 H 5.695252 4.965509 3.134458 2.495732 4.076955 16 17 18 19 16 O 0.000000 17 O 2.489639 0.000000 18 H 3.121852 2.722030 0.000000 19 H 3.003309 3.581080 1.802060 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682125 0.683216 0.291086 2 6 0 -0.698182 -0.723899 0.233159 3 6 0 -1.883272 -1.422270 0.030782 4 6 0 -3.054626 -0.676111 -0.158568 5 6 0 -3.027227 0.714365 -0.153346 6 6 0 -1.831422 1.424583 0.059701 7 6 0 0.716719 1.290131 0.489495 8 6 0 0.621390 -1.335303 0.444973 9 1 0 -1.917918 -2.508868 0.033417 10 1 0 -3.989530 -1.211425 -0.311857 11 1 0 -3.939670 1.277826 -0.328574 12 1 0 -1.822676 2.508027 0.019004 13 1 0 0.863246 1.606143 1.528140 14 16 0 1.811633 0.022633 -0.086694 15 1 0 0.723971 2.224954 -0.100064 16 8 0 3.109193 -0.079369 0.515602 17 8 0 1.713276 0.040800 -1.542376 18 1 0 0.880973 -2.156351 -0.167878 19 1 0 0.668195 -1.522158 1.505427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5397838 0.6929886 0.6175160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3037539333 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.014911 0.000979 -0.002722 Ang= -1.74 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) = -0.800122548430E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015156115 -0.022717215 0.004469145 2 6 0.004799904 0.006443045 0.000981026 3 6 -0.002931460 0.001885142 -0.000203426 4 6 0.004117144 0.002814062 -0.001414527 5 6 -0.006389011 0.000935978 0.002370540 6 6 0.004978092 0.003950518 -0.001715023 7 6 0.000694902 0.020900266 0.002707649 8 6 -0.033281842 -0.029831511 0.012947046 9 1 0.000107086 -0.001705520 0.001287000 10 1 -0.000737643 0.001974861 0.000943742 11 1 -0.000155337 0.002205789 0.000235436 12 1 -0.001303155 -0.000392922 -0.001386437 13 1 -0.001027585 -0.001304675 -0.003120301 14 16 0.023730020 0.038938520 0.013375979 15 1 -0.001793779 -0.007377892 0.001641001 16 8 -0.005490636 0.002373930 -0.007607212 17 8 -0.003703951 -0.010002027 -0.010052265 18 1 0.024899446 0.001816785 -0.000413315 19 1 0.008643920 -0.010907136 -0.015046059 ------------------------------------------------------------------- Cartesian Forces: Max 0.038938520 RMS 0.011295490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022380935 RMS 0.005756387 Search for a local minimum. Step number 38 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 37 38 DE= -5.58D-03 DEPred=-5.00D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D+00 1.1508D+00 Trust test= 1.12D+00 RLast= 3.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.01628 0.01894 0.02086 0.02127 Eigenvalues --- 0.02140 0.02192 0.02214 0.02242 0.02608 Eigenvalues --- 0.02832 0.03906 0.05384 0.06891 0.07532 Eigenvalues --- 0.08323 0.09433 0.10301 0.11023 0.12848 Eigenvalues --- 0.15946 0.16002 0.16014 0.16045 0.17419 Eigenvalues --- 0.20778 0.22032 0.22568 0.23347 0.24382 Eigenvalues --- 0.24510 0.26644 0.28906 0.33023 0.33638 Eigenvalues --- 0.33657 0.33754 0.33852 0.35894 0.37432 Eigenvalues --- 0.42048 0.43241 0.45193 0.46029 0.48795 Eigenvalues --- 0.49249 0.52280 0.63850 1.19022 1.43684 Eigenvalues --- 2.76222 RFO step: Lambda=-5.43587357D-03 EMin= 6.04252232D-03 Quartic linear search produced a step of 0.20950. Iteration 1 RMS(Cart)= 0.03081093 RMS(Int)= 0.00087538 Iteration 2 RMS(Cart)= 0.00079291 RMS(Int)= 0.00029364 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00029363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66149 0.01177 0.00133 -0.00037 0.00103 2.66252 R2 2.62124 0.00382 0.00112 -0.00165 -0.00053 2.62071 R3 2.90581 -0.01807 0.00210 -0.02029 -0.01837 2.88744 R4 2.62741 0.00354 0.00165 -0.00593 -0.00427 2.62314 R5 2.77729 0.01727 -0.00113 0.02155 0.02061 2.79790 R6 2.64877 0.00527 -0.00101 0.00728 0.00627 2.65504 R7 2.05442 -0.00026 -0.00108 -0.00141 -0.00249 2.05193 R8 2.62815 0.00375 0.00133 -0.00123 0.00008 2.62823 R9 2.05633 0.00130 0.00017 0.00275 0.00292 2.05925 R10 2.65891 0.00010 -0.00070 0.00214 0.00142 2.66033 R11 2.05342 0.00201 -0.00016 0.00398 0.00382 2.05724 R12 2.04892 0.00083 -0.00130 0.00057 -0.00074 2.04819 R13 2.07019 0.00333 -0.00347 -0.00207 -0.00554 2.06466 R14 3.34721 -0.00058 0.00980 0.03592 0.04539 3.39260 R15 2.08858 0.00236 0.00067 -0.00773 -0.00706 2.08152 R16 3.55717 -0.02238 -0.02741 -0.07173 -0.09887 3.45830 R17 1.99730 0.02175 -0.00360 0.02820 0.02460 2.02190 R18 2.03676 0.01472 -0.00098 0.02504 0.02406 2.06082 R19 2.71018 0.00132 -0.00331 0.00279 -0.00052 2.70965 R20 2.75733 -0.01134 0.00752 0.00923 0.01674 2.77407 A1 2.11493 -0.00158 0.00070 0.00253 0.00323 2.11816 A2 1.99326 0.00111 -0.00160 -0.01054 -0.01226 1.98100 A3 2.17040 0.00057 0.00097 0.00746 0.00855 2.17896 A4 2.11477 -0.00487 0.00194 -0.00358 -0.00176 2.11301 A5 1.98173 0.00147 -0.00707 -0.00935 -0.01619 1.96554 A6 2.18624 0.00339 0.00504 0.01302 0.01790 2.20414 A7 2.05395 0.00412 -0.00321 0.00364 0.00046 2.05442 A8 2.12804 -0.00356 0.00105 -0.00372 -0.00270 2.12534 A9 2.10106 -0.00054 0.00214 0.00017 0.00229 2.10335 A10 2.11211 -0.00049 0.00150 -0.00041 0.00108 2.11319 A11 2.06591 0.00217 -0.00025 0.00303 0.00277 2.06869 A12 2.10516 -0.00168 -0.00124 -0.00262 -0.00387 2.10129 A13 2.11996 -0.00190 0.00202 -0.00445 -0.00244 2.11752 A14 2.09589 0.00000 -0.00179 0.00052 -0.00127 2.09462 A15 2.06726 0.00190 -0.00024 0.00397 0.00373 2.07099 A16 2.04840 0.00473 -0.00274 0.00284 0.00009 2.04848 A17 2.13371 -0.00308 0.00123 -0.00312 -0.00189 2.13183 A18 2.10083 -0.00163 0.00148 0.00042 0.00190 2.10273 A19 1.93678 0.00280 -0.00136 0.02039 0.01894 1.95572 A20 1.81103 -0.00600 -0.00344 0.00715 0.00374 1.81477 A21 1.84521 0.00605 -0.00219 0.02662 0.02457 1.86978 A22 2.01768 -0.00012 -0.00205 -0.02353 -0.02616 1.99152 A23 1.83473 -0.00037 0.00570 -0.00476 0.00018 1.83490 A24 2.01272 -0.00148 0.00302 -0.01916 -0.01603 1.99669 A25 1.79970 -0.01224 0.00774 0.01503 0.02235 1.82205 A26 2.04893 0.00093 -0.00085 -0.00911 -0.01148 2.03744 A27 1.82649 0.00715 -0.00457 -0.01102 -0.01555 1.81094 A28 1.81453 0.01073 -0.00333 0.05327 0.04963 1.86417 A29 1.95574 0.00060 0.00036 -0.01492 -0.01396 1.94178 A30 2.00994 -0.00799 0.00163 -0.02918 -0.02780 1.98214 A31 1.60428 0.01424 -0.00264 -0.00986 -0.01288 1.59140 A32 2.06412 -0.00833 0.00161 -0.03573 -0.03435 2.02977 A33 1.84830 0.00052 -0.00956 0.03805 0.02877 1.87707 A34 1.98467 -0.01023 -0.01202 0.02340 0.01111 1.99578 A35 1.82156 0.00637 0.02422 -0.01837 0.00597 1.82753 A36 2.07242 0.00156 0.00055 0.00136 0.00191 2.07433 D1 -0.07599 0.00029 0.00305 0.01137 0.01417 -0.06182 D2 3.09593 0.00033 0.00810 0.00820 0.01576 3.11168 D3 -3.11912 -0.00085 0.00225 0.01683 0.01868 -3.10044 D4 0.05280 -0.00081 0.00730 0.01366 0.02027 0.07306 D5 0.06625 -0.00020 -0.00279 -0.00485 -0.00745 0.05879 D6 -3.05167 -0.00117 -0.00117 -0.01169 -0.01281 -3.06448 D7 3.09902 0.00107 -0.00207 -0.01197 -0.01374 3.08528 D8 -0.01890 0.00010 -0.00044 -0.01881 -0.01909 -0.03799 D9 -1.78614 0.00118 0.00361 0.00140 0.00504 -1.78111 D10 0.39161 -0.00121 -0.00196 -0.01102 -0.01360 0.37801 D11 2.51677 -0.00298 -0.00125 -0.01705 -0.01849 2.49828 D12 1.45750 0.00014 0.00280 0.00744 0.01013 1.46764 D13 -2.64793 -0.00225 -0.00277 -0.00499 -0.00850 -2.65643 D14 -0.52277 -0.00402 -0.00205 -0.01102 -0.01340 -0.53616 D15 0.03667 0.00014 -0.00134 -0.00947 -0.01062 0.02605 D16 -3.08730 -0.00079 0.00030 -0.01528 -0.01493 -3.10223 D17 -3.13896 0.00004 -0.00706 -0.00637 -0.01312 3.13110 D18 0.02025 -0.00089 -0.00542 -0.01217 -0.01743 0.00282 D19 -0.44215 0.00071 -0.01390 -0.02423 -0.03859 -0.48074 D20 -2.42428 -0.00471 -0.01456 -0.09510 -0.10931 -2.53359 D21 1.60600 -0.00086 -0.01202 -0.03889 -0.05119 1.55480 D22 2.73122 0.00091 -0.00859 -0.02719 -0.03645 2.69477 D23 0.74909 -0.00450 -0.00925 -0.09807 -0.10717 0.64192 D24 -1.50382 -0.00065 -0.00671 -0.04186 -0.04905 -1.55288 D25 0.00801 -0.00029 -0.00073 0.00173 0.00100 0.00901 D26 -3.13516 -0.00044 0.00114 -0.00421 -0.00313 -3.13829 D27 3.13227 0.00059 -0.00235 0.00740 0.00520 3.13746 D28 -0.01090 0.00044 -0.00047 0.00146 0.00106 -0.00984 D29 -0.01556 0.00003 0.00109 0.00436 0.00536 -0.01020 D30 3.11249 0.00038 0.00017 0.00758 0.00772 3.12021 D31 3.12764 0.00018 -0.00083 0.01042 0.00957 3.13721 D32 -0.02750 0.00053 -0.00175 0.01365 0.01193 -0.01557 D33 -0.02156 0.00015 0.00066 -0.00266 -0.00200 -0.02356 D34 3.09683 0.00107 -0.00093 0.00400 0.00320 3.10003 D35 3.13336 -0.00019 0.00158 -0.00580 -0.00429 3.12907 D36 -0.03143 0.00074 -0.00001 0.00085 0.00091 -0.03052 D37 -0.54229 -0.00546 -0.00556 -0.00682 -0.01194 -0.55423 D38 -2.60790 0.00041 0.00984 -0.01655 -0.00662 -2.61452 D39 1.29951 0.00560 0.01804 -0.02471 -0.00655 1.29296 D40 1.58235 -0.00631 -0.01107 0.01010 -0.00092 1.58143 D41 -0.48326 -0.00044 0.00433 0.00037 0.00440 -0.47886 D42 -2.85904 0.00476 0.01253 -0.00779 0.00447 -2.85457 D43 -2.55154 -0.00824 -0.00225 -0.03418 -0.03604 -2.58758 D44 1.66604 -0.00237 0.01316 -0.04391 -0.03072 1.63531 D45 -0.70974 0.00283 0.02136 -0.05207 -0.03065 -0.74039 D46 0.58142 0.00050 0.01191 0.01072 0.02257 0.60399 D47 2.71345 -0.00451 0.00800 -0.02783 -0.02001 2.69344 D48 -1.28521 -0.00471 0.01973 -0.02397 -0.00438 -1.28958 D49 2.72834 0.00077 0.01299 0.03065 0.04415 2.77249 D50 -1.42282 -0.00424 0.00909 -0.00790 0.00158 -1.42124 D51 0.86171 -0.00444 0.02082 -0.00404 0.01721 0.87892 D52 -1.37333 -0.00151 0.01297 0.02167 0.03469 -1.33863 D53 0.75870 -0.00652 0.00906 -0.01689 -0.00788 0.75082 D54 3.04323 -0.00672 0.02080 -0.01302 0.00775 3.05098 Item Value Threshold Converged? Maximum Force 0.022381 0.000450 NO RMS Force 0.005756 0.000300 NO Maximum Displacement 0.152065 0.001800 NO RMS Displacement 0.031018 0.001200 NO Predicted change in Energy=-3.087014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991993 -1.387087 -0.045763 2 6 0 -2.615063 -1.402262 -0.344023 3 6 0 -1.865092 -0.234350 -0.324907 4 6 0 -2.519332 0.956381 0.033026 5 6 0 -3.869410 0.961265 0.367072 6 6 0 -4.632506 -0.221597 0.347486 7 6 0 -4.634326 -2.773387 -0.062094 8 6 0 -2.125047 -2.752532 -0.702882 9 1 0 -0.811577 -0.227008 -0.587765 10 1 0 -1.943961 1.881663 0.049361 11 1 0 -4.354258 1.890574 0.661093 12 1 0 -5.673991 -0.208936 0.647296 13 1 0 -5.200709 -2.952323 -0.979101 14 16 0 -3.252566 -3.894414 0.176836 15 1 0 -5.382123 -2.794020 0.746397 16 8 0 -3.372906 -5.188963 -0.427889 17 8 0 -2.848797 -3.805343 1.585377 18 1 0 -1.130923 -3.001321 -0.395308 19 1 0 -2.273313 -2.803927 -1.782071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408945 0.000000 3 C 2.435248 1.388107 0.000000 4 C 2.768895 2.390508 1.404986 0.000000 5 C 2.387512 2.768629 2.434260 1.390799 0.000000 6 C 1.386819 2.437669 2.847956 2.439676 1.407786 7 C 1.527968 2.457008 3.766223 4.288755 3.836262 8 C 2.404524 1.480582 2.559625 3.801718 4.240270 9 H 3.428497 2.166378 1.085836 2.168459 3.416730 10 H 3.858524 3.374803 2.150304 1.089709 2.157644 11 H 3.372528 3.857179 3.418106 2.152706 1.088642 12 H 2.167369 3.429837 3.931099 3.418650 2.168964 13 H 2.186796 3.080840 4.352204 4.846870 4.347494 14 S 2.623546 2.624600 3.946251 4.908006 4.898398 15 H 2.130595 3.283691 4.479856 4.771789 4.066245 16 O 3.870859 3.862701 5.179990 6.221437 6.221236 17 O 3.132966 3.090633 4.167595 5.019198 5.024586 18 H 3.303582 2.182267 2.863579 4.215987 4.876742 19 H 2.824193 2.037017 2.982062 4.182704 4.619850 6 7 8 9 10 6 C 0.000000 7 C 2.584452 0.000000 8 C 3.714331 2.589889 0.000000 9 H 3.933728 4.623179 2.848987 0.000000 10 H 3.426492 5.377729 4.698343 2.476836 0.000000 11 H 2.153378 4.727998 5.328062 4.312121 2.486730 12 H 1.083853 2.856667 4.570324 5.016848 4.317551 13 H 3.088616 1.092570 3.094496 5.181212 5.918746 14 S 3.927206 1.795286 1.830054 4.471343 5.923830 15 H 2.708951 1.101492 3.565203 5.409198 5.845410 16 O 5.182906 2.749544 2.751175 5.586319 7.229343 17 O 4.190134 2.639547 2.620754 4.655887 5.959875 18 H 4.532073 3.526587 1.069944 2.799255 4.970140 19 H 4.095026 2.921239 1.090538 3.194299 5.041564 11 12 13 14 15 11 H 0.000000 12 H 2.479884 0.000000 13 H 5.182698 3.224180 0.000000 14 S 5.908834 4.434792 2.453362 0.000000 15 H 4.796790 2.603395 1.742215 2.463794 0.000000 16 O 7.229714 5.590320 2.940621 1.433886 3.339409 17 O 5.963571 4.668604 3.582692 1.467975 2.853840 18 H 5.952857 5.433590 4.111735 2.371989 4.406718 19 H 5.686627 4.919392 3.039149 2.446511 4.007237 16 17 18 19 16 O 0.000000 17 O 2.498466 0.000000 18 H 3.132623 2.742381 0.000000 19 H 2.954879 3.560017 1.807520 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695615 0.699435 0.279087 2 6 0 -0.691023 -0.709206 0.250201 3 6 0 -1.863296 -1.425401 0.050997 4 6 0 -3.047337 -0.696961 -0.152494 5 6 0 -3.041535 0.693774 -0.164581 6 6 0 -1.854237 1.422512 0.038208 7 6 0 0.694402 1.309902 0.451908 8 6 0 0.653540 -1.279329 0.493580 9 1 0 -1.878993 -2.511063 0.062494 10 1 0 -3.975951 -1.245808 -0.307115 11 1 0 -3.965671 1.240633 -0.343637 12 1 0 -1.858341 2.505187 -0.012139 13 1 0 0.869956 1.647010 1.476236 14 16 0 1.808758 0.012593 -0.094217 15 1 0 0.725586 2.224502 -0.161132 16 8 0 3.099484 -0.020346 0.529460 17 8 0 1.727706 -0.053124 -1.558478 18 1 0 0.898563 -2.177000 -0.034559 19 1 0 0.697813 -1.385553 1.578029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5407847 0.6912827 0.6181652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2524760440 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017325 0.000349 -0.002857 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.840976608019E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9976 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 -0.014813155 -0.021593614 0.005292738 2 6 0.005655492 0.001673935 0.000099915 3 6 -0.002967575 0.002967687 0.000034799 4 6 0.004770278 0.001625908 -0.001220133 5 6 -0.005738155 0.001111991 0.001810783 6 6 0.005225387 0.003968718 -0.001934289 7 6 0.004069604 0.010977963 0.007178549 8 6 -0.018620815 -0.018046054 0.004231460 9 1 0.000636951 -0.001047481 0.000934914 10 1 -0.000818277 0.000904652 0.000556572 11 1 0.000152249 0.001047679 0.000094352 12 1 -0.001371027 -0.000324781 -0.001055750 13 1 -0.001600558 -0.000501660 -0.004143834 14 16 0.013138025 0.038207634 0.023630161 15 1 -0.002404317 -0.005572821 0.002282034 16 8 -0.004467345 0.000812045 -0.007030043 17 8 -0.008312592 -0.009675463 -0.017109493 18 1 0.018355842 0.002757346 -0.002115655 19 1 0.009109988 -0.009293682 -0.011537078 ------------------------------------------------------------------- Cartesian Forces: Max 0.038207634 RMS 0.009546189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019290244 RMS 0.005165219 Search for a local minimum. Step number 39 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 37 38 39 DE= -4.09D-03 DEPred=-3.09D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D+00 7.7656D-01 Trust test= 1.32D+00 RLast= 2.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01615 0.01893 0.02086 0.02127 Eigenvalues --- 0.02138 0.02191 0.02207 0.02242 0.02655 Eigenvalues --- 0.02773 0.03826 0.05631 0.05647 0.07623 Eigenvalues --- 0.08202 0.08901 0.09694 0.11160 0.13158 Eigenvalues --- 0.15975 0.16004 0.16025 0.16094 0.18085 Eigenvalues --- 0.20498 0.22002 0.22563 0.24052 0.24483 Eigenvalues --- 0.25054 0.27222 0.28862 0.33061 0.33626 Eigenvalues --- 0.33652 0.33739 0.33799 0.36246 0.37300 Eigenvalues --- 0.40224 0.42992 0.44089 0.45912 0.48446 Eigenvalues --- 0.49138 0.51801 0.64588 1.16202 1.44697 Eigenvalues --- 2.47897 RFO step: Lambda=-3.49158577D-03 EMin= 6.48533198D-03 Quartic linear search produced a step of 0.64667. Iteration 1 RMS(Cart)= 0.02210730 RMS(Int)= 0.00075312 Iteration 2 RMS(Cart)= 0.00065528 RMS(Int)= 0.00031755 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00031755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.01330 0.00067 0.01994 0.02064 2.68316 R2 2.62071 0.00314 -0.00034 -0.00178 -0.00211 2.61859 R3 2.88744 -0.01511 -0.01188 -0.02324 -0.03512 2.85232 R4 2.62314 0.00351 -0.00276 0.00143 -0.00133 2.62181 R5 2.79790 0.01023 0.01333 -0.00079 0.01252 2.81042 R6 2.65504 0.00235 0.00405 0.00124 0.00528 2.66032 R7 2.05193 0.00038 -0.00161 0.00077 -0.00084 2.05110 R8 2.62823 0.00322 0.00005 -0.00285 -0.00280 2.62543 R9 2.05925 0.00034 0.00189 0.00015 0.00203 2.06128 R10 2.66033 -0.00006 0.00092 0.00099 0.00191 2.66224 R11 2.05724 0.00085 0.00247 -0.00019 0.00228 2.05951 R12 2.04819 0.00102 -0.00048 -0.00106 -0.00154 2.04665 R13 2.06466 0.00439 -0.00358 -0.00589 -0.00947 2.05518 R14 3.39260 -0.00696 0.02935 0.03433 0.06347 3.45607 R15 2.08152 0.00341 -0.00456 0.00504 0.00048 2.08200 R16 3.45830 -0.00934 -0.06394 0.00583 -0.05789 3.40041 R17 2.02190 0.01581 0.01591 0.00322 0.01913 2.04103 R18 2.06082 0.01062 0.01556 0.00167 0.01722 2.07804 R19 2.70965 0.00261 -0.00034 -0.00129 -0.00163 2.70802 R20 2.77407 -0.01929 0.01083 -0.02220 -0.01137 2.76270 A1 2.11816 -0.00311 0.00209 -0.00592 -0.00396 2.11420 A2 1.98100 0.00292 -0.00793 0.00328 -0.00465 1.97635 A3 2.17896 0.00027 0.00553 0.00455 0.01008 2.18904 A4 2.11301 -0.00361 -0.00114 -0.00063 -0.00184 2.11117 A5 1.96554 0.00258 -0.01047 0.00837 -0.00205 1.96350 A6 2.20414 0.00104 0.01157 -0.00737 0.00417 2.20831 A7 2.05442 0.00352 0.00030 0.00094 0.00121 2.05563 A8 2.12534 -0.00264 -0.00174 0.00141 -0.00033 2.12501 A9 2.10335 -0.00087 0.00148 -0.00241 -0.00092 2.10243 A10 2.11319 -0.00027 0.00070 0.00023 0.00090 2.11409 A11 2.06869 0.00146 0.00179 0.00014 0.00194 2.07063 A12 2.10129 -0.00118 -0.00250 -0.00035 -0.00284 2.09845 A13 2.11752 -0.00095 -0.00158 0.00237 0.00079 2.11831 A14 2.09462 -0.00017 -0.00082 -0.00171 -0.00253 2.09210 A15 2.07099 0.00112 0.00241 -0.00067 0.00175 2.07274 A16 2.04848 0.00447 0.00006 0.00374 0.00379 2.05227 A17 2.13183 -0.00283 -0.00122 -0.00291 -0.00414 2.12769 A18 2.10273 -0.00164 0.00123 -0.00090 0.00033 2.10306 A19 1.95572 0.00180 0.01225 0.00055 0.01240 1.96812 A20 1.81477 -0.00716 0.00242 -0.01274 -0.01027 1.80450 A21 1.86978 0.00602 0.01589 0.02850 0.04417 1.91394 A22 1.99152 0.00145 -0.01691 -0.01538 -0.03284 1.95869 A23 1.83490 -0.00082 0.00011 -0.00569 -0.00675 1.82816 A24 1.99669 -0.00074 -0.01037 0.00815 -0.00221 1.99449 A25 1.82205 -0.01494 0.01445 -0.01312 0.00108 1.82313 A26 2.03744 0.00123 -0.00743 -0.02138 -0.02989 2.00755 A27 1.81094 0.00827 -0.01006 0.01976 0.00958 1.82051 A28 1.86417 0.01144 0.03210 0.01338 0.04543 1.90959 A29 1.94178 0.00107 -0.00902 0.00041 -0.00819 1.93359 A30 1.98214 -0.00801 -0.01798 -0.00037 -0.01872 1.96342 A31 1.59140 0.01540 -0.00833 0.00427 -0.00446 1.58694 A32 2.02977 -0.00757 -0.02221 -0.03297 -0.05536 1.97441 A33 1.87707 -0.00146 0.01861 -0.02337 -0.00481 1.87226 A34 1.99578 -0.01021 0.00718 -0.01192 -0.00618 1.98960 A35 1.82753 0.00616 0.00386 0.03423 0.03798 1.86551 A36 2.07433 0.00170 0.00124 0.02851 0.02882 2.10315 D1 -0.06182 0.00110 0.00916 0.01524 0.02413 -0.03769 D2 3.11168 0.00081 0.01019 0.00338 0.01319 3.12487 D3 -3.10044 0.00024 0.01208 -0.00443 0.00742 -3.09302 D4 0.07306 -0.00004 0.01311 -0.01630 -0.00352 0.06954 D5 0.05879 -0.00073 -0.00482 -0.01305 -0.01769 0.04110 D6 -3.06448 -0.00121 -0.00828 -0.00855 -0.01677 -3.08124 D7 3.08528 0.00036 -0.00889 0.00876 0.00012 3.08539 D8 -0.03799 -0.00012 -0.01235 0.01326 0.00104 -0.03695 D9 -1.78111 0.00129 0.00326 0.04631 0.04976 -1.73135 D10 0.37801 -0.00059 -0.00879 0.01953 0.01010 0.38812 D11 2.49828 -0.00223 -0.01196 0.03607 0.02376 2.52204 D12 1.46764 0.00062 0.00655 0.02656 0.03322 1.50086 D13 -2.65643 -0.00126 -0.00550 -0.00022 -0.00643 -2.66286 D14 -0.53616 -0.00289 -0.00866 0.01632 0.00723 -0.52894 D15 0.02605 -0.00047 -0.00687 -0.00819 -0.01491 0.01114 D16 -3.10223 -0.00094 -0.00965 -0.00291 -0.01252 -3.11475 D17 3.13110 -0.00013 -0.00849 0.00572 -0.00247 3.12863 D18 0.00282 -0.00061 -0.01127 0.01101 -0.00008 0.00274 D19 -0.48074 0.00219 -0.02495 0.00295 -0.02245 -0.50319 D20 -2.53359 -0.00227 -0.07068 0.00728 -0.06300 -2.59659 D21 1.55480 0.00076 -0.03310 0.00622 -0.02716 1.52764 D22 2.69477 0.00199 -0.02357 -0.00983 -0.03399 2.66077 D23 0.64192 -0.00247 -0.06930 -0.00550 -0.07454 0.56738 D24 -1.55288 0.00056 -0.03172 -0.00656 -0.03870 -1.59158 D25 0.00901 -0.00017 0.00065 0.00010 0.00078 0.00979 D26 -3.13829 -0.00014 -0.00203 0.00388 0.00182 -3.13647 D27 3.13746 0.00029 0.00336 -0.00508 -0.00158 3.13589 D28 -0.00984 0.00031 0.00069 -0.00130 -0.00053 -0.01037 D29 -0.01020 0.00027 0.00347 0.00147 0.00489 -0.00530 D30 3.12021 0.00031 0.00499 0.00093 0.00592 3.12613 D31 3.13721 0.00023 0.00619 -0.00238 0.00382 3.14102 D32 -0.01557 0.00028 0.00771 -0.00292 0.00484 -0.01073 D33 -0.02356 0.00006 -0.00129 0.00467 0.00339 -0.02018 D34 3.10003 0.00052 0.00207 0.00023 0.00243 3.10246 D35 3.12907 0.00002 -0.00278 0.00521 0.00240 3.13147 D36 -0.03052 0.00048 0.00059 0.00077 0.00144 -0.02909 D37 -0.55423 -0.00457 -0.00772 -0.01734 -0.02491 -0.57913 D38 -2.61452 0.00057 -0.00428 0.00340 -0.00123 -2.61575 D39 1.29296 0.00692 -0.00424 0.01759 0.01310 1.30606 D40 1.58143 -0.00642 -0.00060 -0.03432 -0.03475 1.54668 D41 -0.47886 -0.00128 0.00284 -0.01357 -0.01107 -0.48994 D42 -2.85457 0.00507 0.00289 0.00061 0.00325 -2.85132 D43 -2.58758 -0.00696 -0.02331 -0.04786 -0.07073 -2.65831 D44 1.63531 -0.00182 -0.01987 -0.02711 -0.04705 1.58826 D45 -0.74039 0.00453 -0.01982 -0.01293 -0.03273 -0.77312 D46 0.60399 0.00046 0.01459 0.00590 0.02023 0.62422 D47 2.69344 -0.00279 -0.01294 -0.03256 -0.04601 2.64743 D48 -1.28958 -0.00307 -0.00283 0.02524 0.02230 -1.26728 D49 2.77249 -0.00028 0.02855 -0.01919 0.00971 2.78220 D50 -1.42124 -0.00353 0.00102 -0.05764 -0.05653 -1.47777 D51 0.87892 -0.00381 0.01113 0.00015 0.01178 0.89070 D52 -1.33863 -0.00181 0.02243 -0.01031 0.01214 -1.32650 D53 0.75082 -0.00506 -0.00510 -0.04876 -0.05411 0.69671 D54 3.05098 -0.00534 0.00501 0.00903 0.01420 3.06518 Item Value Threshold Converged? Maximum Force 0.019290 0.000450 NO RMS Force 0.005165 0.000300 NO Maximum Displacement 0.087658 0.001800 NO RMS Displacement 0.022226 0.001200 NO Predicted change in Energy=-2.590474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003650 -1.388450 -0.035683 2 6 0 -2.617687 -1.407099 -0.343543 3 6 0 -1.864564 -0.242239 -0.315472 4 6 0 -2.517587 0.952827 0.041210 5 6 0 -3.868389 0.963859 0.365892 6 6 0 -4.637351 -0.216378 0.344894 7 6 0 -4.636336 -2.758704 -0.054531 8 6 0 -2.133388 -2.765774 -0.705817 9 1 0 -0.809997 -0.237518 -0.572274 10 1 0 -1.939897 1.877816 0.063076 11 1 0 -4.349952 1.898408 0.653090 12 1 0 -5.680530 -0.197951 0.635425 13 1 0 -5.166068 -2.964920 -0.981697 14 16 0 -3.216728 -3.884169 0.196116 15 1 0 -5.408044 -2.821488 0.729285 16 8 0 -3.391795 -5.159685 -0.433141 17 8 0 -2.837861 -3.797791 1.605486 18 1 0 -1.106254 -2.970167 -0.441695 19 1 0 -2.311817 -2.838164 -1.788479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419866 0.000000 3 C 2.442902 1.387401 0.000000 4 C 2.774144 2.393179 1.407780 0.000000 5 C 2.390170 2.772903 2.436030 1.389318 0.000000 6 C 1.385701 2.443522 2.850456 2.439808 1.408795 7 C 1.509385 2.446489 3.752786 4.274778 3.824130 8 C 2.417433 1.487208 2.567658 3.812303 4.250759 9 H 3.436858 2.165174 1.085394 2.170057 3.417195 10 H 3.864883 3.378669 2.154903 1.090784 2.155480 11 H 3.376057 3.862692 3.420181 2.150833 1.089847 12 H 2.163238 3.435320 3.932908 3.417835 2.169403 13 H 2.175182 3.054225 4.330910 4.838340 4.351468 14 S 2.627088 2.604988 3.918383 4.889716 4.894575 15 H 2.147347 3.307197 4.505585 4.803503 4.102615 16 O 3.841166 3.832646 5.150491 6.192903 6.193818 17 O 3.139654 3.092346 4.156842 5.011777 5.027116 18 H 3.325895 2.176522 2.834177 4.197016 4.874233 19 H 2.834831 2.056537 3.018048 4.214465 4.638923 6 7 8 9 10 6 C 0.000000 7 C 2.573511 0.000000 8 C 3.724680 2.586304 0.000000 9 H 3.935769 4.611432 2.856795 0.000000 10 H 3.426562 5.364879 4.710793 2.480924 0.000000 11 H 2.156363 4.719262 5.339886 4.312190 2.481312 12 H 1.083038 2.850234 4.579832 5.018187 4.316102 13 H 3.097397 1.087556 3.051707 5.155744 5.912007 14 S 3.936114 1.828875 1.799421 4.436309 5.903260 15 H 2.743779 1.101746 3.575751 5.432586 5.878379 16 O 5.156843 2.730739 2.718225 5.559925 7.202823 17 O 4.201639 2.658923 2.627444 4.640088 5.949612 18 H 4.546506 3.557539 1.080065 2.751762 4.944967 19 H 4.102822 2.901082 1.099652 3.240058 5.080064 11 12 13 14 15 11 H 0.000000 12 H 2.483037 0.000000 13 H 5.195241 3.245901 0.000000 14 S 5.910264 4.455504 2.456052 0.000000 15 H 4.837642 2.639319 1.733950 2.493076 0.000000 16 O 7.205181 5.567669 2.875056 1.433023 3.299039 17 O 5.969938 4.688351 3.578790 1.461959 2.885609 18 H 5.951735 5.456131 4.095573 2.386692 4.460795 19 H 5.705293 4.918767 2.968790 2.419010 3.990744 16 17 18 19 16 O 0.000000 17 O 2.513483 0.000000 18 H 3.165084 2.806131 0.000000 19 H 2.897025 3.566035 1.812356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692802 0.714818 0.273542 2 6 0 -0.679944 -0.704930 0.260527 3 6 0 -1.846329 -1.427419 0.054530 4 6 0 -3.036915 -0.705764 -0.154192 5 6 0 -3.042104 0.683499 -0.165450 6 6 0 -1.860247 1.422951 0.037347 7 6 0 0.678758 1.321214 0.444858 8 6 0 0.674602 -1.264163 0.514006 9 1 0 -1.855638 -2.512708 0.066460 10 1 0 -3.963071 -1.259750 -0.312759 11 1 0 -3.973151 1.221353 -0.343302 12 1 0 -1.873840 2.504861 -0.010181 13 1 0 0.878736 1.627005 1.469201 14 16 0 1.802827 -0.009763 -0.111697 15 1 0 0.749714 2.249737 -0.143915 16 8 0 3.073629 0.013378 0.550180 17 8 0 1.726940 -0.060181 -1.570814 18 1 0 0.878676 -2.205946 0.026218 19 1 0 0.738664 -1.335158 1.609492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5210433 0.6943726 0.6215425 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3275097007 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003881 -0.000053 -0.001416 Ang= 0.47 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) = -0.874119185153E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9975 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 -0.005570007 -0.015420735 0.003076799 2 6 0.000110268 0.001934111 0.000799978 3 6 -0.004480753 0.001853300 -0.000254920 4 6 0.005214209 0.001017574 -0.001297395 5 6 -0.005289979 0.001643962 0.001654649 6 6 0.005885076 0.003392082 -0.001502189 7 6 0.009200047 -0.000978569 0.010325003 8 6 -0.008709988 -0.009370333 0.001926469 9 1 0.000709464 -0.000799771 0.000804450 10 1 -0.000774001 0.000097407 0.000389157 11 1 0.000112887 0.000396931 0.000001582 12 1 -0.001828697 -0.000168291 -0.000720602 13 1 -0.003100332 -0.000558761 -0.006279065 14 16 -0.008014645 0.038705045 0.020377312 15 1 -0.000104987 -0.003700127 0.001794444 16 8 -0.000883518 -0.002223016 -0.004820177 17 8 -0.004464327 -0.010213165 -0.015060702 18 1 0.013031583 0.001875286 -0.003297483 19 1 0.008957701 -0.007482930 -0.007917310 ------------------------------------------------------------------- Cartesian Forces: Max 0.038705045 RMS 0.007937427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016279304 RMS 0.004187101 Search for a local minimum. Step number 40 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 38 39 40 DE= -3.31D-03 DEPred=-2.59D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.4956D-01 Trust test= 1.28D+00 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01615 0.01887 0.02086 0.02127 Eigenvalues --- 0.02136 0.02190 0.02194 0.02242 0.02686 Eigenvalues --- 0.02846 0.03607 0.05257 0.06076 0.07626 Eigenvalues --- 0.08187 0.08753 0.09635 0.11191 0.13444 Eigenvalues --- 0.15958 0.16000 0.16023 0.16077 0.17850 Eigenvalues --- 0.20228 0.21978 0.22505 0.23914 0.24509 Eigenvalues --- 0.25284 0.26813 0.29590 0.32960 0.33643 Eigenvalues --- 0.33649 0.33752 0.33931 0.36441 0.37446 Eigenvalues --- 0.39094 0.42851 0.43995 0.45942 0.48545 Eigenvalues --- 0.49299 0.52053 0.65142 1.08439 1.42794 Eigenvalues --- 2.29698 RFO step: Lambda=-1.62235617D-03 EMin= 6.52644714D-03 Quartic linear search produced a step of 0.48000. Iteration 1 RMS(Cart)= 0.01585566 RMS(Int)= 0.00032926 Iteration 2 RMS(Cart)= 0.00028956 RMS(Int)= 0.00013738 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68316 0.00606 0.00991 -0.00122 0.00868 2.69184 R2 2.61859 0.00297 -0.00101 -0.00043 -0.00144 2.61715 R3 2.85232 -0.00805 -0.01686 -0.00581 -0.02264 2.82968 R4 2.62181 0.00135 -0.00064 -0.00255 -0.00320 2.61861 R5 2.81042 0.00657 0.00601 0.00344 0.00940 2.81982 R6 2.66032 0.00049 0.00253 0.00237 0.00490 2.66522 R7 2.05110 0.00050 -0.00040 0.00251 0.00211 2.05320 R8 2.62543 0.00258 -0.00134 -0.00079 -0.00213 2.62330 R9 2.06128 -0.00032 0.00098 -0.00088 0.00009 2.06137 R10 2.66224 -0.00025 0.00092 0.00143 0.00236 2.66459 R11 2.05951 0.00029 0.00109 -0.00017 0.00092 2.06044 R12 2.04665 0.00157 -0.00074 0.00357 0.00283 2.04947 R13 2.05518 0.00697 -0.00455 0.00788 0.00333 2.05852 R14 3.45607 -0.01495 0.03047 -0.00312 0.02729 3.48336 R15 2.08200 0.00156 0.00023 -0.00187 -0.00164 2.08036 R16 3.40041 -0.00148 -0.02779 0.01315 -0.01457 3.38584 R17 2.04103 0.01123 0.00918 0.00569 0.01487 2.05590 R18 2.07804 0.00683 0.00827 0.00413 0.01240 2.09044 R19 2.70802 0.00420 -0.00078 0.00513 0.00435 2.71237 R20 2.76270 -0.01628 -0.00546 -0.01501 -0.02047 2.74224 A1 2.11420 -0.00311 -0.00190 -0.00526 -0.00724 2.10696 A2 1.97635 0.00327 -0.00223 0.00340 0.00117 1.97752 A3 2.18904 -0.00012 0.00484 0.00179 0.00662 2.19565 A4 2.11117 -0.00194 -0.00088 -0.00130 -0.00223 2.10894 A5 1.96350 0.00202 -0.00098 0.00700 0.00596 1.96945 A6 2.20831 -0.00007 0.00200 -0.00554 -0.00354 2.20476 A7 2.05563 0.00350 0.00058 0.00656 0.00712 2.06275 A8 2.12501 -0.00239 -0.00016 -0.00228 -0.00243 2.12259 A9 2.10243 -0.00110 -0.00044 -0.00423 -0.00466 2.09778 A10 2.11409 -0.00093 0.00043 -0.00395 -0.00353 2.11056 A11 2.07063 0.00128 0.00093 0.00138 0.00232 2.07295 A12 2.09845 -0.00035 -0.00136 0.00257 0.00121 2.09966 A13 2.11831 -0.00161 0.00038 -0.00430 -0.00393 2.11438 A14 2.09210 0.00051 -0.00121 0.00388 0.00267 2.09477 A15 2.07274 0.00110 0.00084 0.00042 0.00126 2.07400 A16 2.05227 0.00413 0.00182 0.00832 0.01013 2.06240 A17 2.12769 -0.00247 -0.00199 -0.00428 -0.00626 2.12142 A18 2.10306 -0.00166 0.00016 -0.00398 -0.00381 2.09925 A19 1.96812 0.00062 0.00595 0.00789 0.01356 1.98168 A20 1.80450 -0.00552 -0.00493 -0.00252 -0.00741 1.79710 A21 1.91394 0.00458 0.02120 0.00688 0.02790 1.94185 A22 1.95869 0.00199 -0.01576 0.00326 -0.01267 1.94602 A23 1.82816 -0.00037 -0.00324 -0.00539 -0.00936 1.81880 A24 1.99449 -0.00106 -0.00106 -0.00945 -0.01052 1.98396 A25 1.82313 -0.01326 0.00052 -0.01045 -0.00996 1.81317 A26 2.00755 0.00212 -0.01435 0.00567 -0.00883 1.99872 A27 1.82051 0.00725 0.00460 0.00774 0.01223 1.83275 A28 1.90959 0.00964 0.02180 0.02258 0.04446 1.95405 A29 1.93359 0.00096 -0.00393 -0.00187 -0.00566 1.92793 A30 1.96342 -0.00732 -0.00898 -0.02374 -0.03281 1.93061 A31 1.58694 0.01286 -0.00214 0.00725 0.00496 1.59190 A32 1.97441 -0.00430 -0.02657 -0.00945 -0.03609 1.93831 A33 1.87226 0.00004 -0.00231 0.01883 0.01646 1.88872 A34 1.98960 -0.00828 -0.00296 0.00893 0.00533 1.99493 A35 1.86551 0.00397 0.01823 -0.02129 -0.00321 1.86230 A36 2.10315 -0.00056 0.01383 -0.00182 0.01157 2.11472 D1 -0.03769 0.00113 0.01158 0.00323 0.01468 -0.02301 D2 3.12487 0.00071 0.00633 -0.00428 0.00188 3.12675 D3 -3.09302 0.00074 0.00356 0.00399 0.00752 -3.08550 D4 0.06954 0.00032 -0.00169 -0.00352 -0.00528 0.06426 D5 0.04110 -0.00069 -0.00849 -0.00133 -0.00978 0.03132 D6 -3.08124 -0.00099 -0.00805 -0.00522 -0.01323 -3.09447 D7 3.08539 -0.00011 0.00006 -0.00217 -0.00208 3.08332 D8 -0.03695 -0.00041 0.00050 -0.00606 -0.00552 -0.04248 D9 -1.73135 0.00079 0.02388 -0.00611 0.01797 -1.71338 D10 0.38812 0.00001 0.00485 0.00045 0.00510 0.39321 D11 2.52204 -0.00208 0.01141 -0.00863 0.00256 2.52460 D12 1.50086 0.00054 0.01595 -0.00490 0.01121 1.51207 D13 -2.66286 -0.00024 -0.00309 0.00166 -0.00167 -2.66452 D14 -0.52894 -0.00232 0.00347 -0.00743 -0.00420 -0.53314 D15 0.01114 -0.00062 -0.00716 -0.00255 -0.00968 0.00146 D16 -3.11475 -0.00094 -0.00601 -0.00627 -0.01227 -3.12701 D17 3.12863 -0.00013 -0.00119 0.00625 0.00508 3.13370 D18 0.00274 -0.00044 -0.00004 0.00253 0.00249 0.00523 D19 -0.50319 0.00310 -0.01078 0.00896 -0.00194 -0.50514 D20 -2.59659 -0.00095 -0.03024 -0.01508 -0.04520 -2.64179 D21 1.52764 0.00170 -0.01304 0.00578 -0.00736 1.52028 D22 2.66077 0.00268 -0.01632 0.00088 -0.01561 2.64516 D23 0.56738 -0.00137 -0.03578 -0.02317 -0.05887 0.50851 D24 -1.59158 0.00128 -0.01858 -0.00231 -0.02103 -1.61260 D25 0.00979 -0.00005 0.00037 0.00050 0.00087 0.01066 D26 -3.13647 -0.00003 0.00088 -0.00136 -0.00047 -3.13694 D27 3.13589 0.00025 -0.00076 0.00419 0.00344 3.13932 D28 -0.01037 0.00027 -0.00026 0.00234 0.00209 -0.00828 D29 -0.00530 0.00035 0.00235 0.00117 0.00353 -0.00177 D30 3.12613 0.00026 0.00284 0.00176 0.00463 3.13076 D31 3.14102 0.00033 0.00183 0.00306 0.00490 -3.13727 D32 -0.01073 0.00023 0.00233 0.00365 0.00599 -0.00474 D33 -0.02018 -0.00003 0.00163 -0.00079 0.00087 -0.01931 D34 3.10246 0.00025 0.00116 0.00303 0.00424 3.10669 D35 3.13147 0.00007 0.00115 -0.00139 -0.00022 3.13124 D36 -0.02909 0.00035 0.00069 0.00243 0.00314 -0.02594 D37 -0.57913 -0.00307 -0.01195 0.00243 -0.00958 -0.58871 D38 -2.61575 0.00088 -0.00059 -0.00883 -0.00963 -2.62537 D39 1.30606 0.00539 0.00629 -0.01537 -0.00923 1.29682 D40 1.54668 -0.00473 -0.01668 0.01209 -0.00456 1.54211 D41 -0.48994 -0.00078 -0.00532 0.00083 -0.00462 -0.49455 D42 -2.85132 0.00373 0.00156 -0.00571 -0.00422 -2.85554 D43 -2.65831 -0.00450 -0.03395 0.00066 -0.03313 -2.69144 D44 1.58826 -0.00055 -0.02259 -0.01060 -0.03318 1.55508 D45 -0.77312 0.00396 -0.01571 -0.01714 -0.03279 -0.80591 D46 0.62422 0.00019 0.00971 -0.00767 0.00192 0.62615 D47 2.64743 -0.00010 -0.02208 -0.01252 -0.03477 2.61266 D48 -1.26728 -0.00450 0.01070 -0.02732 -0.01661 -1.28389 D49 2.78220 0.00007 0.00466 0.00516 0.00984 2.79205 D50 -1.47777 -0.00022 -0.02713 0.00031 -0.02685 -1.50462 D51 0.89070 -0.00462 0.00565 -0.01449 -0.00868 0.88201 D52 -1.32650 -0.00180 0.00582 -0.01045 -0.00468 -1.33118 D53 0.69671 -0.00209 -0.02597 -0.01529 -0.04138 0.65533 D54 3.06518 -0.00649 0.00682 -0.03010 -0.02321 3.04197 Item Value Threshold Converged? Maximum Force 0.016279 0.000450 NO RMS Force 0.004187 0.000300 NO Maximum Displacement 0.064014 0.001800 NO RMS Displacement 0.015884 0.001200 NO Predicted change in Energy=-1.201894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012402 -1.391408 -0.032944 2 6 0 -2.622610 -1.410967 -0.344688 3 6 0 -1.870028 -0.248018 -0.307842 4 6 0 -2.517344 0.953390 0.048183 5 6 0 -3.868658 0.968751 0.365649 6 6 0 -4.637162 -0.213193 0.340597 7 6 0 -4.642726 -2.749563 -0.050998 8 6 0 -2.128790 -2.772328 -0.704485 9 1 0 -0.812277 -0.245996 -0.556160 10 1 0 -1.934942 1.875318 0.075937 11 1 0 -4.351935 1.904255 0.648686 12 1 0 -5.684197 -0.190731 0.622429 13 1 0 -5.164368 -2.974818 -0.980389 14 16 0 -3.206404 -3.875599 0.207530 15 1 0 -5.419786 -2.839322 0.723633 16 8 0 -3.425454 -5.144712 -0.426128 17 8 0 -2.808197 -3.790445 1.600352 18 1 0 -1.079676 -2.947129 -0.475569 19 1 0 -2.310939 -2.865074 -1.791651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424461 0.000000 3 C 2.443906 1.385709 0.000000 4 C 2.782060 2.399086 1.410373 0.000000 5 C 2.397892 2.778538 2.434879 1.388189 0.000000 6 C 1.384936 2.441864 2.842308 2.437221 1.410041 7 C 1.497404 2.441098 3.743201 4.270708 3.820816 8 C 2.430206 1.492184 2.568350 3.820792 4.262393 9 H 3.438971 2.163142 1.086509 2.170485 3.415670 10 H 3.872879 3.383709 2.158716 1.090832 2.155239 11 H 3.382498 3.868857 3.421562 2.151853 1.090337 12 H 2.160101 3.434764 3.926394 3.415805 2.169450 13 H 2.175285 3.051275 4.329022 4.847217 4.363762 14 S 2.622722 2.592329 3.900110 4.880505 4.891964 15 H 2.156292 3.317484 4.514375 4.823387 4.127417 16 O 3.819214 3.819953 5.139159 6.183566 6.180435 17 O 3.142157 3.078886 4.131605 4.999780 5.029813 18 H 3.349190 2.181185 2.817444 4.189899 4.880592 19 H 2.856522 2.074914 3.040571 4.243613 4.666760 6 7 8 9 10 6 C 0.000000 7 C 2.566428 0.000000 8 C 3.732733 2.597583 0.000000 9 H 3.928739 4.603843 2.852641 0.000000 10 H 3.425480 5.360758 4.716698 2.481913 0.000000 11 H 2.158670 4.715097 5.351997 4.313283 2.484097 12 H 1.084535 2.843552 4.589800 5.012756 4.315567 13 H 3.106368 1.089320 3.054809 5.154332 5.921895 14 S 3.934209 1.843317 1.791712 4.414644 5.891263 15 H 2.766907 1.100879 3.588128 5.439885 5.898430 16 O 5.135756 2.712787 2.717909 5.553650 7.194062 17 O 4.210563 2.678786 2.609680 4.604059 5.931888 18 H 4.560290 3.593692 1.087933 2.715533 4.928654 19 H 4.121925 2.912121 1.106215 3.260674 5.108872 11 12 13 14 15 11 H 0.000000 12 H 2.482856 0.000000 13 H 5.207618 3.254288 0.000000 14 S 5.908771 4.459804 2.460932 0.000000 15 H 4.862864 2.663680 1.728378 2.497858 0.000000 16 O 7.190377 5.544666 2.835395 1.435324 3.257934 17 O 5.976488 4.710165 3.588456 1.451128 2.914391 18 H 5.958821 5.477677 4.115862 2.419019 4.504028 19 H 5.733010 4.935460 2.968543 2.412415 3.999031 16 17 18 19 16 O 0.000000 17 O 2.514293 0.000000 18 H 3.214731 2.829915 0.000000 19 H 2.881588 3.550953 1.804110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687156 0.726666 0.266223 2 6 0 -0.672626 -0.697696 0.274764 3 6 0 -1.836561 -1.421083 0.069446 4 6 0 -3.033844 -0.708586 -0.149668 5 6 0 -3.044197 0.679386 -0.171968 6 6 0 -1.861144 1.420777 0.025367 7 6 0 0.671916 1.333928 0.428627 8 6 0 0.684845 -1.261585 0.531505 9 1 0 -1.842501 -2.507441 0.086617 10 1 0 -3.956540 -1.268480 -0.307984 11 1 0 -3.976478 1.215134 -0.352688 12 1 0 -1.879429 2.503891 -0.027019 13 1 0 0.890419 1.644755 1.449538 14 16 0 1.797505 -0.018231 -0.121402 15 1 0 0.769436 2.257890 -0.161895 16 8 0 3.061734 0.056337 0.554113 17 8 0 1.723140 -0.110194 -1.567703 18 1 0 0.859673 -2.238426 0.085618 19 1 0 0.768942 -1.315610 1.633194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5135927 0.6967233 0.6231760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3731411438 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.008267 -0.000272 -0.000553 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890935577664E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9974 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 -0.001064211 -0.009980508 0.001668608 2 6 -0.000567165 0.000056378 0.000658033 3 6 -0.003395092 0.003317214 -0.000352003 4 6 0.005309487 -0.000538707 -0.001420991 5 6 -0.005070806 0.000718830 0.001285278 6 6 0.003974656 0.003740000 -0.000962894 7 6 0.010817031 -0.008700607 0.011276182 8 6 -0.006393305 -0.005095158 -0.002197125 9 1 0.000263200 -0.000657258 0.000693886 10 1 -0.000705411 -0.000249156 0.000219616 11 1 0.000245474 -0.000016418 -0.000038749 12 1 -0.001313730 -0.000079873 -0.000587515 13 1 -0.002358956 -0.000003924 -0.005868352 14 16 -0.013403253 0.036048291 0.010275334 15 1 0.000169586 -0.002042224 0.001962586 16 8 0.001081752 -0.001703088 -0.003293599 17 8 -0.003343832 -0.010053502 -0.006528912 18 1 0.007523279 0.001050969 -0.002062731 19 1 0.008231295 -0.005811257 -0.004726652 ------------------------------------------------------------------- Cartesian Forces: Max 0.036048291 RMS 0.006753394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017931283 RMS 0.003339337 Search for a local minimum. Step number 41 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 39 40 41 DE= -1.68D-03 DEPred=-1.20D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D+00 4.7947D-01 Trust test= 1.40D+00 RLast= 1.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01636 0.01880 0.02086 0.02127 Eigenvalues --- 0.02138 0.02190 0.02201 0.02242 0.02692 Eigenvalues --- 0.02861 0.03742 0.05270 0.06048 0.07579 Eigenvalues --- 0.08083 0.08868 0.09566 0.11298 0.13810 Eigenvalues --- 0.15944 0.15998 0.16023 0.16062 0.18019 Eigenvalues --- 0.19303 0.21949 0.22491 0.23645 0.24455 Eigenvalues --- 0.25252 0.25681 0.29587 0.33017 0.33643 Eigenvalues --- 0.33652 0.33746 0.33982 0.37071 0.37594 Eigenvalues --- 0.38806 0.42654 0.44165 0.46007 0.48601 Eigenvalues --- 0.49332 0.52658 0.64210 0.87284 1.36912 Eigenvalues --- 2.08763 RFO step: Lambda=-1.01603913D-03 EMin= 6.52581506D-03 Quartic linear search produced a step of 0.68450. Iteration 1 RMS(Cart)= 0.01292835 RMS(Int)= 0.00016032 Iteration 2 RMS(Cart)= 0.00015093 RMS(Int)= 0.00007273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69184 0.00319 0.00594 0.00131 0.00726 2.69910 R2 2.61715 0.00283 -0.00099 0.00035 -0.00064 2.61651 R3 2.82968 -0.00351 -0.01550 0.00287 -0.01265 2.81704 R4 2.61861 0.00135 -0.00219 0.00118 -0.00101 2.61760 R5 2.81982 0.00335 0.00644 -0.00139 0.00505 2.82487 R6 2.66522 -0.00130 0.00335 -0.00283 0.00052 2.66574 R7 2.05320 0.00010 0.00144 0.00067 0.00212 2.05532 R8 2.62330 0.00271 -0.00146 0.00054 -0.00092 2.62237 R9 2.06137 -0.00058 0.00006 -0.00153 -0.00147 2.05991 R10 2.66459 -0.00101 0.00161 -0.00215 -0.00054 2.66405 R11 2.06044 -0.00013 0.00063 -0.00143 -0.00080 2.05964 R12 2.04947 0.00111 0.00194 0.00104 0.00297 2.05245 R13 2.05852 0.00614 0.00228 0.00210 0.00438 2.06290 R14 3.48336 -0.01793 0.01868 -0.00491 0.01370 3.49706 R15 2.08036 0.00143 -0.00112 0.00047 -0.00065 2.07971 R16 3.38584 -0.00020 -0.00997 0.01192 0.00203 3.38788 R17 2.05590 0.00665 0.01018 -0.00504 0.00514 2.06104 R18 2.09044 0.00378 0.00849 -0.00409 0.00440 2.09484 R19 2.71237 0.00279 0.00298 -0.00200 0.00097 2.71334 R20 2.74224 -0.00777 -0.01401 -0.01056 -0.02457 2.71767 A1 2.10696 -0.00216 -0.00496 -0.00166 -0.00664 2.10032 A2 1.97752 0.00220 0.00080 0.00259 0.00328 1.98081 A3 2.19565 -0.00002 0.00453 -0.00016 0.00437 2.20003 A4 2.10894 -0.00117 -0.00153 -0.00023 -0.00179 2.10715 A5 1.96945 0.00099 0.00408 0.00488 0.00887 1.97832 A6 2.20476 0.00018 -0.00243 -0.00461 -0.00707 2.19769 A7 2.06275 0.00237 0.00487 0.00069 0.00556 2.06830 A8 2.12259 -0.00172 -0.00166 0.00035 -0.00131 2.12127 A9 2.09778 -0.00065 -0.00319 -0.00105 -0.00423 2.09354 A10 2.11056 -0.00051 -0.00242 -0.00029 -0.00272 2.10784 A11 2.07295 0.00078 0.00159 -0.00063 0.00096 2.07391 A12 2.09966 -0.00027 0.00083 0.00093 0.00176 2.10142 A13 2.11438 -0.00111 -0.00269 0.00027 -0.00242 2.11196 A14 2.09477 0.00034 0.00183 0.00070 0.00253 2.09730 A15 2.07400 0.00077 0.00086 -0.00097 -0.00010 2.07390 A16 2.06240 0.00259 0.00693 0.00120 0.00814 2.07054 A17 2.12142 -0.00156 -0.00429 -0.00064 -0.00493 2.11650 A18 2.09925 -0.00103 -0.00261 -0.00057 -0.00319 2.09607 A19 1.98168 -0.00085 0.00928 -0.00737 0.00177 1.98345 A20 1.79710 -0.00387 -0.00507 -0.00639 -0.01145 1.78564 A21 1.94185 0.00365 0.01910 0.00262 0.02167 1.96351 A22 1.94602 0.00192 -0.00867 0.00433 -0.00445 1.94156 A23 1.81880 0.00007 -0.00641 0.00274 -0.00403 1.81477 A24 1.98396 -0.00082 -0.00720 0.00406 -0.00303 1.98094 A25 1.81317 -0.00997 -0.00682 -0.00603 -0.01285 1.80031 A26 1.99872 0.00182 -0.00605 0.00062 -0.00542 1.99330 A27 1.83275 0.00615 0.00837 0.01043 0.01878 1.85153 A28 1.95405 0.00660 0.03043 -0.00158 0.02883 1.98288 A29 1.92793 0.00088 -0.00387 0.00476 0.00109 1.92903 A30 1.93061 -0.00560 -0.02246 -0.00708 -0.02950 1.90112 A31 1.59190 0.01023 0.00339 0.00616 0.00947 1.60137 A32 1.93831 -0.00244 -0.02470 0.00514 -0.01953 1.91878 A33 1.88872 0.00014 0.01127 -0.00700 0.00418 1.89290 A34 1.99493 -0.00723 0.00365 -0.01594 -0.01235 1.98258 A35 1.86230 0.00430 -0.00220 0.01271 0.01042 1.87271 A36 2.11472 -0.00168 0.00792 0.00043 0.00840 2.12312 D1 -0.02301 0.00120 0.01005 -0.00320 0.00672 -0.01629 D2 3.12675 0.00075 0.00129 -0.00873 -0.00767 3.11908 D3 -3.08550 0.00087 0.00515 -0.01314 -0.00805 -3.09355 D4 0.06426 0.00042 -0.00361 -0.01866 -0.02245 0.04181 D5 0.03132 -0.00076 -0.00669 0.00011 -0.00655 0.02477 D6 -3.09447 -0.00086 -0.00905 0.00064 -0.00838 -3.10285 D7 3.08332 -0.00029 -0.00142 0.01148 0.01007 3.09338 D8 -0.04248 -0.00039 -0.00378 0.01201 0.00824 -0.03424 D9 -1.71338 0.00081 0.01230 0.01737 0.02979 -1.68358 D10 0.39321 0.00020 0.00349 0.01463 0.01803 0.41124 D11 2.52460 -0.00123 0.00175 0.01695 0.01857 2.54317 D12 1.51207 0.00056 0.00767 0.00691 0.01461 1.52669 D13 -2.66452 -0.00004 -0.00114 0.00416 0.00285 -2.66167 D14 -0.53314 -0.00148 -0.00288 0.00648 0.00339 -0.52975 D15 0.00146 -0.00075 -0.00663 0.00297 -0.00362 -0.00217 D16 -3.12701 -0.00086 -0.00840 0.00379 -0.00457 -3.13159 D17 3.13370 -0.00023 0.00348 0.00935 0.01278 -3.13670 D18 0.00523 -0.00035 0.00171 0.01017 0.01183 0.01706 D19 -0.50514 0.00285 -0.00133 0.01629 0.01487 -0.49026 D20 -2.64179 0.00053 -0.03094 0.02211 -0.00883 -2.65062 D21 1.52028 0.00214 -0.00504 0.02330 0.01818 1.53847 D22 2.64516 0.00238 -0.01069 0.01037 -0.00044 2.64472 D23 0.50851 0.00006 -0.04029 0.01619 -0.02415 0.48436 D24 -1.61260 0.00167 -0.01439 0.01738 0.00287 -1.60973 D25 0.01066 -0.00001 0.00060 0.00029 0.00088 0.01154 D26 -3.13694 0.00008 -0.00032 0.00118 0.00086 -3.13608 D27 3.13932 0.00010 0.00235 -0.00050 0.00183 3.14116 D28 -0.00828 0.00018 0.00143 0.00038 0.00181 -0.00646 D29 -0.00177 0.00039 0.00242 -0.00342 -0.00100 -0.00277 D30 3.13076 0.00022 0.00317 -0.00290 0.00029 3.13105 D31 -3.13727 0.00030 0.00335 -0.00432 -0.00097 -3.13824 D32 -0.00474 0.00013 0.00410 -0.00379 0.00032 -0.00442 D33 -0.01931 -0.00002 0.00059 0.00314 0.00376 -0.01555 D34 3.10669 0.00007 0.00290 0.00261 0.00555 3.11224 D35 3.13124 0.00015 -0.00015 0.00261 0.00247 3.13372 D36 -0.02594 0.00024 0.00215 0.00209 0.00426 -0.02168 D37 -0.58871 -0.00213 -0.00655 -0.00480 -0.01138 -0.60009 D38 -2.62537 0.00179 -0.00659 0.00879 0.00217 -2.62321 D39 1.29682 0.00606 -0.00632 0.00995 0.00366 1.30048 D40 1.54211 -0.00451 -0.00312 -0.01524 -0.01841 1.52370 D41 -0.49455 -0.00059 -0.00316 -0.00165 -0.00486 -0.49942 D42 -2.85554 0.00368 -0.00289 -0.00049 -0.00338 -2.85892 D43 -2.69144 -0.00363 -0.02268 -0.00598 -0.02864 -2.72009 D44 1.55508 0.00029 -0.02271 0.00761 -0.01510 1.53998 D45 -0.80591 0.00456 -0.02244 0.00876 -0.01361 -0.81952 D46 0.62615 0.00054 0.00132 -0.00477 -0.00343 0.62272 D47 2.61266 0.00134 -0.02380 0.00054 -0.02324 2.58942 D48 -1.28389 -0.00349 -0.01137 -0.00104 -0.01242 -1.29631 D49 2.79205 0.00001 0.00674 -0.00887 -0.00211 2.78993 D50 -1.50462 0.00081 -0.01838 -0.00356 -0.02193 -1.52655 D51 0.88201 -0.00402 -0.00594 -0.00514 -0.01111 0.87090 D52 -1.33118 -0.00186 -0.00321 -0.01568 -0.01891 -1.35009 D53 0.65533 -0.00106 -0.02832 -0.01037 -0.03873 0.61661 D54 3.04197 -0.00589 -0.01589 -0.01196 -0.02791 3.01406 Item Value Threshold Converged? Maximum Force 0.017931 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.053425 0.001800 NO RMS Displacement 0.012918 0.001200 NO Predicted change in Energy=-8.454589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018077 -1.395881 -0.024049 2 6 0 -2.627336 -1.414315 -0.348925 3 6 0 -1.876987 -0.250474 -0.314800 4 6 0 -2.517926 0.953434 0.045387 5 6 0 -3.866600 0.969632 0.371777 6 6 0 -4.633417 -0.213122 0.349520 7 6 0 -4.652217 -2.744745 -0.049659 8 6 0 -2.119013 -2.775445 -0.700392 9 1 0 -0.819373 -0.247769 -0.568536 10 1 0 -1.933582 1.873331 0.068881 11 1 0 -4.349612 1.903754 0.658177 12 1 0 -5.681305 -0.188248 0.634028 13 1 0 -5.159881 -2.972075 -0.988954 14 16 0 -3.204922 -3.866285 0.218824 15 1 0 -5.439555 -2.854508 0.711408 16 8 0 -3.435580 -5.126864 -0.428765 17 8 0 -2.818746 -3.788028 1.601921 18 1 0 -1.061098 -2.927605 -0.483169 19 1 0 -2.282667 -2.892377 -1.790534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428301 0.000000 3 C 2.445559 1.385177 0.000000 4 C 2.788289 2.402851 1.410650 0.000000 5 C 2.403180 2.781796 2.432819 1.387701 0.000000 6 C 1.384600 2.440297 2.835600 2.434882 1.409756 7 C 1.490712 2.441258 3.740800 4.270920 3.819869 8 C 2.442761 1.494856 2.565684 3.823592 4.269567 9 H 3.441850 2.162820 1.087628 2.169072 3.413479 10 H 3.878337 3.385923 2.158927 1.090055 2.155220 11 H 3.385696 3.871702 3.420711 2.152602 1.089913 12 H 2.158186 3.434554 3.921350 3.414221 2.168552 13 H 2.172360 3.041387 4.317290 4.843492 4.365916 14 S 2.612108 2.582267 3.888734 4.871523 4.883371 15 H 2.165431 3.332722 4.530561 4.845609 4.148926 16 O 3.797807 3.800349 5.120681 6.167409 6.163920 17 O 3.131220 3.078465 4.132193 4.999476 5.024598 18 H 3.361651 2.182011 2.803756 4.179017 4.877523 19 H 2.893374 2.093251 3.053197 4.268046 4.701015 6 7 8 9 10 6 C 0.000000 7 C 2.562970 0.000000 8 C 3.740326 2.615629 0.000000 9 H 3.923131 4.603782 2.845276 0.000000 10 H 3.423617 5.360191 4.715642 2.479279 0.000000 11 H 2.158003 4.711809 5.358749 4.312362 2.487046 12 H 1.086109 2.839388 4.600455 5.008800 4.314502 13 H 3.111350 1.091640 3.060851 5.141849 5.916585 14 S 3.924702 1.850567 1.792788 4.405047 5.880645 15 H 2.785273 1.100533 3.609076 5.457053 5.920908 16 O 5.117168 2.701558 2.708561 5.538018 7.176795 17 O 4.200178 2.679136 2.610669 4.608884 5.931670 18 H 4.563251 3.621810 1.090653 2.692070 4.910700 19 H 4.157435 2.944011 1.108542 3.260132 5.127500 11 12 13 14 15 11 H 0.000000 12 H 2.480013 0.000000 13 H 5.209922 3.264298 0.000000 14 S 5.898873 4.453406 2.465807 0.000000 15 H 4.881789 2.678315 1.727215 2.501982 0.000000 16 O 7.172621 5.528357 2.816051 1.435839 3.237207 17 O 5.969137 4.699944 3.585990 1.438128 2.921149 18 H 5.954749 5.486212 4.130112 2.443338 4.539080 19 H 5.768130 4.974087 2.987849 2.415899 4.028286 16 17 18 19 16 O 0.000000 17 O 2.509312 0.000000 18 H 3.236953 2.859590 0.000000 19 H 2.859467 3.549411 1.789602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679238 0.730456 0.265461 2 6 0 -0.667307 -0.697744 0.277540 3 6 0 -1.832777 -1.417117 0.070427 4 6 0 -3.031800 -0.707397 -0.149976 5 6 0 -3.041592 0.680082 -0.172740 6 6 0 -1.857063 1.418039 0.026557 7 6 0 0.671016 1.337485 0.440251 8 6 0 0.689355 -1.276870 0.519771 9 1 0 -1.840486 -2.504606 0.085994 10 1 0 -3.952992 -1.268232 -0.308371 11 1 0 -3.971900 1.218330 -0.353647 12 1 0 -1.876688 2.502912 -0.021385 13 1 0 0.891465 1.625786 1.469796 14 16 0 1.791044 -0.020720 -0.130197 15 1 0 0.789500 2.272056 -0.128706 16 8 0 3.046518 0.056653 0.562212 17 8 0 1.723861 -0.093837 -1.564893 18 1 0 0.840621 -2.262071 0.077027 19 1 0 0.797186 -1.356787 1.620157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5056122 0.6996077 0.6251000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4757273031 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002805 -0.000019 0.000057 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) = -0.903023268704E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9974 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 0.002394871 -0.006130908 -0.000312424 2 6 -0.001271686 -0.000914900 0.000815247 3 6 -0.002335100 0.003474231 -0.000604376 4 6 0.004810745 -0.001035564 -0.001421111 5 6 -0.004565371 0.000442637 0.001099137 6 6 0.001925936 0.003272036 -0.000405488 7 6 0.012435363 -0.012309027 0.010957104 8 6 -0.007358504 -0.002702197 -0.002517727 9 1 -0.000144577 -0.000739647 0.000664566 10 1 -0.000534924 -0.000011207 0.000228874 11 1 0.000255088 0.000162321 -0.000016606 12 1 -0.000797896 -0.000076800 -0.000559523 13 1 -0.001725649 0.000128226 -0.005043370 14 16 -0.017389330 0.033675971 -0.002816778 15 1 0.000647081 -0.000970709 0.001899330 16 8 0.001779950 -0.002694914 -0.002494195 17 8 -0.000059012 -0.009166565 0.003857417 18 1 0.005152886 0.000187076 -0.000542334 19 1 0.006780128 -0.004590061 -0.002787742 ------------------------------------------------------------------- Cartesian Forces: Max 0.033675971 RMS 0.006378318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019348691 RMS 0.002814964 Search for a local minimum. Step number 42 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 39 40 41 42 DE= -1.21D-03 DEPred=-8.45D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D+00 3.7119D-01 Trust test= 1.43D+00 RLast= 1.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01664 0.01888 0.02086 0.02126 Eigenvalues --- 0.02140 0.02190 0.02218 0.02242 0.02651 Eigenvalues --- 0.02878 0.03734 0.05101 0.06308 0.07517 Eigenvalues --- 0.08043 0.09170 0.09516 0.11284 0.13772 Eigenvalues --- 0.15580 0.16009 0.16018 0.16044 0.17310 Eigenvalues --- 0.19365 0.21926 0.22492 0.22940 0.24402 Eigenvalues --- 0.25327 0.25577 0.29509 0.32996 0.33641 Eigenvalues --- 0.33657 0.33739 0.33935 0.36360 0.37264 Eigenvalues --- 0.40314 0.42483 0.44478 0.45992 0.48550 Eigenvalues --- 0.49156 0.52813 0.58012 0.71125 1.35906 Eigenvalues --- 2.02931 RFO step: Lambda=-8.62796542D-04 EMin= 6.60880682D-03 Quartic linear search produced a step of 0.76726. Iteration 1 RMS(Cart)= 0.01090586 RMS(Int)= 0.00012344 Iteration 2 RMS(Cart)= 0.00011336 RMS(Int)= 0.00006581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69910 0.00011 0.00557 -0.00185 0.00371 2.70281 R2 2.61651 0.00287 -0.00049 0.00098 0.00050 2.61701 R3 2.81704 -0.00092 -0.00970 0.00368 -0.00605 2.81099 R4 2.61760 0.00130 -0.00077 0.00082 0.00004 2.61765 R5 2.82487 0.00140 0.00387 -0.00361 0.00027 2.82514 R6 2.66574 -0.00130 0.00040 -0.00083 -0.00043 2.66531 R7 2.05532 -0.00030 0.00162 0.00054 0.00216 2.05748 R8 2.62237 0.00284 -0.00071 0.00172 0.00101 2.62338 R9 2.05991 -0.00029 -0.00113 -0.00036 -0.00148 2.05842 R10 2.66405 -0.00074 -0.00041 0.00003 -0.00038 2.66367 R11 2.05964 0.00002 -0.00061 -0.00035 -0.00097 2.05867 R12 2.05245 0.00062 0.00228 0.00091 0.00319 2.05564 R13 2.06290 0.00512 0.00336 0.00410 0.00746 2.07036 R14 3.49706 -0.01935 0.01051 -0.01645 -0.00600 3.49106 R15 2.07971 0.00095 -0.00050 0.00215 0.00165 2.08135 R16 3.38788 -0.00140 0.00156 0.00506 0.00671 3.39459 R17 2.06104 0.00486 0.00394 0.00012 0.00406 2.06510 R18 2.09484 0.00222 0.00337 -0.00131 0.00207 2.09691 R19 2.71334 0.00320 0.00075 0.00293 0.00368 2.71702 R20 2.71767 0.00320 -0.01885 -0.00219 -0.02104 2.69663 A1 2.10032 -0.00101 -0.00509 -0.00073 -0.00583 2.09450 A2 1.98081 0.00106 0.00252 0.00116 0.00356 1.98437 A3 2.20003 -0.00003 0.00336 -0.00063 0.00274 2.20277 A4 2.10715 -0.00063 -0.00137 -0.00005 -0.00142 2.10573 A5 1.97832 -0.00030 0.00680 -0.00030 0.00643 1.98475 A6 2.19769 0.00093 -0.00542 0.00039 -0.00504 2.19265 A7 2.06830 0.00163 0.00426 0.00123 0.00549 2.07379 A8 2.12127 -0.00145 -0.00101 -0.00137 -0.00238 2.11890 A9 2.09354 -0.00018 -0.00325 0.00016 -0.00309 2.09046 A10 2.10784 -0.00039 -0.00209 -0.00084 -0.00294 2.10490 A11 2.07391 0.00071 0.00074 0.00091 0.00165 2.07556 A12 2.10142 -0.00031 0.00135 -0.00006 0.00129 2.10272 A13 2.11196 -0.00104 -0.00186 -0.00087 -0.00273 2.10923 A14 2.09730 0.00021 0.00194 0.00020 0.00214 2.09944 A15 2.07390 0.00083 -0.00008 0.00067 0.00059 2.07450 A16 2.07054 0.00146 0.00624 0.00123 0.00748 2.07802 A17 2.11650 -0.00095 -0.00378 -0.00095 -0.00473 2.11176 A18 2.09607 -0.00051 -0.00244 -0.00027 -0.00272 2.09334 A19 1.98345 -0.00161 0.00136 -0.00303 -0.00175 1.98170 A20 1.78564 -0.00178 -0.00879 0.00257 -0.00623 1.77941 A21 1.96351 0.00251 0.01662 -0.00480 0.01182 1.97533 A22 1.94156 0.00118 -0.00342 0.00717 0.00365 1.94521 A23 1.81477 0.00053 -0.00309 -0.00112 -0.00427 1.81050 A24 1.98094 -0.00085 -0.00232 -0.00069 -0.00288 1.97806 A25 1.80031 -0.00625 -0.00986 -0.00024 -0.01013 1.79018 A26 1.99330 0.00133 -0.00416 0.00765 0.00354 1.99684 A27 1.85153 0.00461 0.01441 0.00347 0.01791 1.86944 A28 1.98288 0.00387 0.02212 0.00214 0.02420 2.00708 A29 1.92903 0.00041 0.00084 0.00118 0.00224 1.93127 A30 1.90112 -0.00382 -0.02263 -0.01320 -0.03576 1.86536 A31 1.60137 0.00725 0.00726 0.00380 0.01100 1.61237 A32 1.91878 -0.00099 -0.01499 0.00559 -0.00938 1.90941 A33 1.89290 0.00069 0.00321 0.00905 0.01210 1.90499 A34 1.98258 -0.00548 -0.00947 -0.00096 -0.01040 1.97218 A35 1.87271 0.00374 0.00799 -0.00136 0.00644 1.87915 A36 2.12312 -0.00249 0.00644 -0.01135 -0.00484 2.11828 D1 -0.01629 0.00103 0.00516 -0.00473 0.00032 -0.01597 D2 3.11908 0.00071 -0.00589 0.00231 -0.00378 3.11530 D3 -3.09355 0.00087 -0.00618 -0.00158 -0.00785 -3.10140 D4 0.04181 0.00054 -0.01722 0.00545 -0.01195 0.02986 D5 0.02477 -0.00063 -0.00503 0.00236 -0.00261 0.02216 D6 -3.10285 -0.00067 -0.00643 0.00128 -0.00511 -3.10796 D7 3.09338 -0.00041 0.00772 -0.00114 0.00663 3.10001 D8 -0.03424 -0.00045 0.00632 -0.00222 0.00413 -0.03011 D9 -1.68358 0.00052 0.02286 -0.01685 0.00605 -1.67753 D10 0.41124 0.00000 0.01383 -0.00813 0.00564 0.41688 D11 2.54317 -0.00083 0.01425 -0.00985 0.00437 2.54753 D12 1.52669 0.00039 0.01121 -0.01349 -0.00235 1.52434 D13 -2.66167 -0.00013 0.00219 -0.00478 -0.00276 -2.66443 D14 -0.52975 -0.00097 0.00260 -0.00649 -0.00403 -0.53378 D15 -0.00217 -0.00068 -0.00278 0.00438 0.00166 -0.00051 D16 -3.13159 -0.00074 -0.00351 0.00279 -0.00068 -3.13227 D17 -3.13670 -0.00031 0.00981 -0.00360 0.00623 -3.13047 D18 0.01706 -0.00036 0.00908 -0.00518 0.00389 0.02095 D19 -0.49026 0.00235 0.01141 0.00358 0.01488 -0.47539 D20 -2.65062 0.00113 -0.00678 -0.00335 -0.01018 -2.66080 D21 1.53847 0.00194 0.01395 0.00619 0.02008 1.55855 D22 2.64472 0.00200 -0.00034 0.01105 0.01055 2.65528 D23 0.48436 0.00078 -0.01853 0.00411 -0.01450 0.46986 D24 -1.60973 0.00159 0.00220 0.01366 0.01576 -1.59397 D25 0.01154 0.00000 0.00067 -0.00183 -0.00117 0.01037 D26 -3.13608 0.00008 0.00066 -0.00122 -0.00057 -3.13666 D27 3.14116 0.00005 0.00141 -0.00029 0.00114 -3.14089 D28 -0.00646 0.00013 0.00139 0.00033 0.00173 -0.00473 D29 -0.00277 0.00037 -0.00076 -0.00046 -0.00123 -0.00400 D30 3.13105 0.00018 0.00023 -0.00093 -0.00069 3.13036 D31 -3.13824 0.00029 -0.00074 -0.00108 -0.00184 -3.14007 D32 -0.00442 0.00010 0.00024 -0.00155 -0.00129 -0.00571 D33 -0.01555 -0.00005 0.00288 0.00018 0.00307 -0.01248 D34 3.11224 -0.00002 0.00425 0.00124 0.00553 3.11777 D35 3.13372 0.00014 0.00190 0.00064 0.00253 3.13625 D36 -0.02168 0.00017 0.00327 0.00170 0.00499 -0.01669 D37 -0.60009 -0.00112 -0.00873 0.00891 0.00019 -0.59990 D38 -2.62321 0.00199 0.00166 0.00719 0.00888 -2.61432 D39 1.30048 0.00560 0.00280 0.01017 0.01307 1.31355 D40 1.52370 -0.00350 -0.01413 0.01041 -0.00376 1.51994 D41 -0.49942 -0.00038 -0.00373 0.00868 0.00493 -0.49448 D42 -2.85892 0.00322 -0.00259 0.01166 0.00912 -2.84979 D43 -2.72009 -0.00256 -0.02198 0.01343 -0.00859 -2.72868 D44 1.53998 0.00055 -0.01158 0.01171 0.00010 1.54008 D45 -0.81952 0.00416 -0.01044 0.01469 0.00429 -0.81523 D46 0.62272 0.00056 -0.00263 -0.00559 -0.00815 0.61457 D47 2.58942 0.00181 -0.01783 0.00226 -0.01553 2.57389 D48 -1.29631 -0.00320 -0.00953 -0.01627 -0.02582 -1.32213 D49 2.78993 0.00016 -0.00162 0.00492 0.00333 2.79326 D50 -1.52655 0.00140 -0.01682 0.01278 -0.00405 -1.53060 D51 0.87090 -0.00361 -0.00852 -0.00575 -0.01434 0.85656 D52 -1.35009 -0.00173 -0.01451 -0.00993 -0.02443 -1.37453 D53 0.61661 -0.00048 -0.02971 -0.00208 -0.03181 0.58479 D54 3.01406 -0.00549 -0.02141 -0.02061 -0.04210 2.97196 Item Value Threshold Converged? Maximum Force 0.019349 0.000450 NO RMS Force 0.002815 0.000300 NO Maximum Displacement 0.064652 0.001800 NO RMS Displacement 0.010909 0.001200 NO Predicted change in Energy=-7.151391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.020822 -1.399449 -0.016759 2 6 0 -2.629403 -1.416457 -0.347396 3 6 0 -1.882594 -0.250153 -0.319262 4 6 0 -2.518781 0.956024 0.040865 5 6 0 -3.866510 0.972278 0.373360 6 6 0 -4.630031 -0.212420 0.354281 7 6 0 -4.658364 -2.743124 -0.044614 8 6 0 -2.109923 -2.775122 -0.692640 9 1 0 -0.824755 -0.247497 -0.576932 10 1 0 -1.934152 1.874932 0.059012 11 1 0 -4.350291 1.905060 0.660879 12 1 0 -5.679600 -0.186526 0.638962 13 1 0 -5.166979 -2.966692 -0.988883 14 16 0 -3.210808 -3.859088 0.223821 15 1 0 -5.448638 -2.863774 0.713014 16 8 0 -3.444970 -5.113020 -0.439539 17 8 0 -2.826881 -3.805591 1.597159 18 1 0 -1.045939 -2.917294 -0.487845 19 1 0 -2.248455 -2.909675 -1.785341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430265 0.000000 3 C 2.446306 1.385201 0.000000 4 C 2.794227 2.406585 1.410422 0.000000 5 C 2.408547 2.784956 2.431046 1.388233 0.000000 6 C 1.384863 2.438149 2.829045 2.433284 1.409553 7 C 1.487513 2.443031 3.741020 4.274204 3.821773 8 C 2.449658 1.494999 2.562529 3.824480 4.273752 9 H 3.443201 2.162386 1.088772 2.167916 3.412210 10 H 3.883492 3.388478 2.159106 1.089271 2.155831 11 H 3.389325 3.874345 3.419817 2.153953 1.089400 12 H 2.157011 3.433560 3.916567 3.413783 2.168102 13 H 2.171393 3.042043 4.314529 4.843659 4.366052 14 S 2.600735 2.575027 3.883748 4.868026 4.877951 15 H 2.171514 3.341748 4.540185 4.860731 4.163387 16 O 3.781660 3.786584 5.109105 6.158077 6.153808 17 O 3.133648 3.086787 4.147950 5.018960 5.040491 18 H 3.372789 2.186228 2.800366 4.177486 4.881195 19 H 2.924029 2.107725 3.058806 4.283893 4.727330 6 7 8 9 10 6 C 0.000000 7 C 2.562105 0.000000 8 C 3.743585 2.629736 0.000000 9 H 3.917718 4.605223 2.837946 0.000000 10 H 3.422278 5.362696 4.713691 2.477880 0.000000 11 H 2.157772 4.711501 5.362403 4.312201 2.490156 12 H 1.087799 2.836616 4.606146 5.005161 4.314433 13 H 3.111015 1.095589 3.077344 5.139906 5.915283 14 S 3.915278 1.847391 1.796338 4.402050 5.876733 15 H 2.797943 1.101404 3.623636 5.467098 5.935880 16 O 5.103959 2.691598 2.704103 5.527904 7.166770 17 O 4.207966 2.679289 2.611336 4.625496 5.952412 18 H 4.568505 3.643680 1.092802 2.680424 4.904427 19 H 4.186296 2.977504 1.109635 3.251826 5.137401 11 12 13 14 15 11 H 0.000000 12 H 2.478361 0.000000 13 H 5.207942 3.262205 0.000000 14 S 5.891930 4.444658 2.468528 0.000000 15 H 4.893962 2.688213 1.728114 2.497567 0.000000 16 O 7.161283 5.516075 2.806033 1.437785 3.225239 17 O 5.984057 4.706781 3.587119 1.426996 2.922728 18 H 5.957634 5.495234 4.151680 2.465786 4.563845 19 H 5.795117 5.006550 3.025785 2.421619 4.060179 16 17 18 19 16 O 0.000000 17 O 2.497908 0.000000 18 H 3.252522 2.882372 0.000000 19 H 2.845621 3.546624 1.769067 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673602 0.731782 0.261984 2 6 0 -0.665098 -0.698411 0.273557 3 6 0 -1.834003 -1.413200 0.069797 4 6 0 -3.034298 -0.705568 -0.148926 5 6 0 -3.042202 0.682449 -0.172065 6 6 0 -1.854754 1.415442 0.026753 7 6 0 0.672240 1.339084 0.442507 8 6 0 0.688271 -1.289858 0.505088 9 1 0 -1.843182 -2.501832 0.084610 10 1 0 -3.955278 -1.265961 -0.304705 11 1 0 -3.970383 1.223703 -0.351836 12 1 0 -1.873907 2.502214 -0.016468 13 1 0 0.889045 1.622623 1.478324 14 16 0 1.784971 -0.018485 -0.133416 15 1 0 0.802989 2.277887 -0.118423 16 8 0 3.033615 0.054222 0.575687 17 8 0 1.742689 -0.085656 -1.558204 18 1 0 0.828170 -2.282040 0.068947 19 1 0 0.813244 -1.399676 1.602181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5038291 0.7007120 0.6253826 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4928865279 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001972 0.000641 0.000241 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.913703499495E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9974 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 0.004365114 -0.003057872 -0.001160151 2 6 -0.001509027 -0.001027465 0.000447663 3 6 -0.001209196 0.003523839 -0.000639447 4 6 0.003640444 -0.001550257 -0.001285597 5 6 -0.003673063 -0.000252925 0.000790010 6 6 0.000123385 0.002890520 -0.000037285 7 6 0.011867889 -0.013129569 0.010188939 8 6 -0.008174208 -0.002339006 -0.003121127 9 1 -0.000545452 -0.000775209 0.000668713 10 1 -0.000366963 0.000219765 0.000245278 11 1 0.000244302 0.000317409 -0.000025167 12 1 -0.000186991 -0.000047087 -0.000579665 13 1 -0.000736205 0.000222095 -0.003625293 14 16 -0.017022953 0.028633517 -0.014702712 15 1 0.000982421 -0.000202821 0.001572057 16 8 0.001771581 -0.002164380 -0.002187287 17 8 0.002225874 -0.007478511 0.013683960 18 1 0.003224285 -0.000207534 0.001466807 19 1 0.004978763 -0.003574510 -0.001699695 ------------------------------------------------------------------- Cartesian Forces: Max 0.028633517 RMS 0.006276465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018442270 RMS 0.002720473 Search for a local minimum. Step number 43 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 39 40 41 42 43 DE= -1.07D-03 DEPred=-7.15D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D+00 3.1382D-01 Trust test= 1.49D+00 RLast= 1.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01652 0.01884 0.02086 0.02125 Eigenvalues --- 0.02140 0.02190 0.02217 0.02241 0.02547 Eigenvalues --- 0.02805 0.03858 0.05012 0.06202 0.07319 Eigenvalues --- 0.07995 0.08902 0.09282 0.10723 0.12492 Eigenvalues --- 0.14831 0.16011 0.16015 0.16043 0.16492 Eigenvalues --- 0.20266 0.21956 0.22517 0.22722 0.24419 Eigenvalues --- 0.25291 0.26692 0.29785 0.33058 0.33627 Eigenvalues --- 0.33656 0.33740 0.33821 0.34843 0.37177 Eigenvalues --- 0.40429 0.42751 0.44825 0.46041 0.46653 Eigenvalues --- 0.48659 0.50019 0.53363 0.68037 1.36290 Eigenvalues --- 2.04073 RFO step: Lambda=-9.54433758D-04 EMin= 6.53814603D-03 Quartic linear search produced a step of 0.98940. Iteration 1 RMS(Cart)= 0.01786756 RMS(Int)= 0.00025489 Iteration 2 RMS(Cart)= 0.00027125 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70281 -0.00170 0.00367 -0.00340 0.00025 2.70306 R2 2.61701 0.00249 0.00049 0.00127 0.00176 2.61877 R3 2.81099 0.00046 -0.00598 0.00535 -0.00064 2.81035 R4 2.61765 0.00115 0.00004 0.00158 0.00162 2.61927 R5 2.82514 0.00063 0.00027 -0.00217 -0.00191 2.82323 R6 2.66531 -0.00128 -0.00043 -0.00281 -0.00324 2.66207 R7 2.05748 -0.00069 0.00214 -0.00077 0.00137 2.05885 R8 2.62338 0.00240 0.00100 0.00123 0.00223 2.62561 R9 2.05842 -0.00001 -0.00147 -0.00045 -0.00192 2.05651 R10 2.66367 -0.00094 -0.00038 -0.00236 -0.00273 2.66094 R11 2.05867 0.00016 -0.00096 -0.00050 -0.00145 2.05722 R12 2.05564 0.00003 0.00316 -0.00029 0.00287 2.05852 R13 2.07036 0.00342 0.00738 0.00235 0.00973 2.08010 R14 3.49106 -0.01844 -0.00594 -0.01739 -0.02340 3.46767 R15 2.08135 0.00040 0.00163 -0.00022 0.00141 2.08276 R16 3.39459 -0.00334 0.00664 0.00606 0.01279 3.40737 R17 2.06510 0.00344 0.00402 -0.00226 0.00175 2.06685 R18 2.09691 0.00149 0.00204 -0.00280 -0.00076 2.09615 R19 2.71702 0.00261 0.00364 -0.00120 0.00244 2.71946 R20 2.69663 0.01349 -0.02081 0.00342 -0.01739 2.67924 A1 2.09450 0.00008 -0.00576 0.00209 -0.00368 2.09081 A2 1.98437 0.00004 0.00352 0.00066 0.00405 1.98842 A3 2.20277 -0.00011 0.00271 -0.00248 0.00027 2.20304 A4 2.10573 -0.00043 -0.00141 -0.00082 -0.00220 2.10354 A5 1.98475 -0.00118 0.00636 -0.00056 0.00571 1.99046 A6 2.19265 0.00161 -0.00499 0.00138 -0.00355 2.18910 A7 2.07379 0.00084 0.00543 -0.00059 0.00481 2.07860 A8 2.11890 -0.00111 -0.00235 -0.00079 -0.00314 2.11576 A9 2.09046 0.00027 -0.00305 0.00139 -0.00165 2.08880 A10 2.10490 -0.00008 -0.00291 0.00089 -0.00203 2.10287 A11 2.07556 0.00054 0.00163 0.00011 0.00175 2.07731 A12 2.10272 -0.00045 0.00128 -0.00101 0.00028 2.10300 A13 2.10923 -0.00078 -0.00270 0.00015 -0.00255 2.10668 A14 2.09944 0.00001 0.00212 -0.00064 0.00148 2.10092 A15 2.07450 0.00077 0.00059 0.00049 0.00107 2.07557 A16 2.07802 0.00038 0.00740 -0.00176 0.00563 2.08365 A17 2.11176 -0.00034 -0.00468 0.00083 -0.00385 2.10791 A18 2.09334 -0.00004 -0.00269 0.00094 -0.00175 2.09159 A19 1.98170 -0.00202 -0.00173 -0.00896 -0.01069 1.97102 A20 1.77941 -0.00018 -0.00616 0.00277 -0.00340 1.77602 A21 1.97533 0.00165 0.01170 -0.00370 0.00803 1.98336 A22 1.94521 0.00035 0.00361 0.00404 0.00756 1.95277 A23 1.81050 0.00087 -0.00423 0.00236 -0.00187 1.80864 A24 1.97806 -0.00076 -0.00285 0.00333 0.00057 1.97863 A25 1.79018 -0.00326 -0.01002 0.00235 -0.00780 1.78239 A26 1.99684 0.00067 0.00350 0.00345 0.00697 2.00381 A27 1.86944 0.00328 0.01773 0.00234 0.02008 1.88953 A28 2.00708 0.00159 0.02394 -0.00722 0.01662 2.02370 A29 1.93127 -0.00006 0.00222 0.00200 0.00445 1.93572 A30 1.86536 -0.00198 -0.03538 -0.00208 -0.03735 1.82801 A31 1.61237 0.00490 0.01088 0.00261 0.01340 1.62576 A32 1.90941 -0.00019 -0.00928 0.01067 0.00156 1.91096 A33 1.90499 0.00032 0.01197 0.00105 0.01270 1.91769 A34 1.97218 -0.00424 -0.01029 -0.01069 -0.02097 1.95121 A35 1.87915 0.00341 0.00637 0.00743 0.01340 1.89256 A36 2.11828 -0.00227 -0.00479 -0.00797 -0.01273 2.10555 D1 -0.01597 0.00098 0.00031 -0.00404 -0.00383 -0.01979 D2 3.11530 0.00066 -0.00374 -0.00302 -0.00689 3.10840 D3 -3.10140 0.00088 -0.00777 -0.00883 -0.01673 -3.11814 D4 0.02986 0.00056 -0.01182 -0.00781 -0.01980 0.01006 D5 0.02216 -0.00057 -0.00258 0.00192 -0.00059 0.02157 D6 -3.10796 -0.00057 -0.00506 0.00094 -0.00409 -3.11205 D7 3.10001 -0.00045 0.00656 0.00750 0.01414 3.11416 D8 -0.03011 -0.00044 0.00409 0.00651 0.01064 -0.01947 D9 -1.67753 0.00043 0.00598 -0.00069 0.00530 -1.67223 D10 0.41688 -0.00027 0.00558 0.00144 0.00698 0.42386 D11 2.54753 -0.00044 0.00432 0.00531 0.00965 2.55719 D12 1.52434 0.00032 -0.00232 -0.00602 -0.00845 1.51589 D13 -2.66443 -0.00038 -0.00273 -0.00388 -0.00677 -2.67120 D14 -0.53378 -0.00056 -0.00399 -0.00002 -0.00409 -0.53787 D15 -0.00051 -0.00069 0.00164 0.00318 0.00490 0.00438 D16 -3.13227 -0.00069 -0.00068 0.00223 0.00159 -3.13068 D17 -3.13047 -0.00031 0.00616 0.00205 0.00827 -3.12220 D18 0.02095 -0.00031 0.00385 0.00110 0.00497 0.02592 D19 -0.47539 0.00187 0.01472 0.01349 0.02801 -0.44738 D20 -2.66080 0.00181 -0.01007 0.01878 0.00863 -2.65217 D21 1.55855 0.00164 0.01987 0.01774 0.03753 1.59608 D22 2.65528 0.00152 0.01044 0.01455 0.02478 2.68005 D23 0.46986 0.00145 -0.01435 0.01985 0.00541 0.47526 D24 -1.59397 0.00129 0.01559 0.01880 0.03430 -1.55967 D25 0.01037 0.00004 -0.00115 -0.00034 -0.00150 0.00887 D26 -3.13666 0.00010 -0.00057 -0.00021 -0.00080 -3.13746 D27 -3.14089 0.00003 0.00113 0.00058 0.00174 -3.13915 D28 -0.00473 0.00010 0.00171 0.00071 0.00244 -0.00229 D29 -0.00400 0.00036 -0.00122 -0.00173 -0.00298 -0.00698 D30 3.13036 0.00017 -0.00068 -0.00189 -0.00257 3.12778 D31 -3.14007 0.00029 -0.00182 -0.00187 -0.00369 3.13942 D32 -0.00571 0.00010 -0.00128 -0.00202 -0.00329 -0.00900 D33 -0.01248 -0.00007 0.00304 0.00093 0.00397 -0.00850 D34 3.11777 -0.00008 0.00547 0.00190 0.00742 3.12519 D35 3.13625 0.00012 0.00251 0.00108 0.00357 3.13982 D36 -0.01669 0.00011 0.00494 0.00206 0.00702 -0.00967 D37 -0.59990 -0.00042 0.00018 0.00635 0.00654 -0.59336 D38 -2.61432 0.00220 0.00879 0.01456 0.02339 -2.59093 D39 1.31355 0.00516 0.01293 0.01548 0.02859 1.34214 D40 1.51994 -0.00275 -0.00372 -0.00062 -0.00441 1.51553 D41 -0.49448 -0.00012 0.00488 0.00760 0.01244 -0.48205 D42 -2.84979 0.00283 0.00903 0.00852 0.01763 -2.83216 D43 -2.72868 -0.00190 -0.00850 0.00731 -0.00125 -2.72993 D44 1.54008 0.00072 0.00010 0.01553 0.01559 1.55567 D45 -0.81523 0.00368 0.00425 0.01645 0.02079 -0.79444 D46 0.61457 0.00040 -0.00806 -0.00917 -0.01714 0.59743 D47 2.57389 0.00159 -0.01537 0.00156 -0.01384 2.56005 D48 -1.32213 -0.00225 -0.02555 -0.01245 -0.03807 -1.36020 D49 2.79326 -0.00016 0.00330 -0.00745 -0.00406 2.78920 D50 -1.53060 0.00103 -0.00401 0.00328 -0.00076 -1.53136 D51 0.85656 -0.00281 -0.01419 -0.01073 -0.02499 0.83158 D52 -1.37453 -0.00167 -0.02417 -0.01387 -0.03799 -1.41252 D53 0.58479 -0.00047 -0.03148 -0.00314 -0.03469 0.55011 D54 2.97196 -0.00432 -0.04166 -0.01715 -0.05892 2.91304 Item Value Threshold Converged? Maximum Force 0.018442 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.094382 0.001800 NO RMS Displacement 0.017905 0.001200 NO Predicted change in Energy=-8.300353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.019019 -1.402504 -0.003969 2 6 0 -2.629815 -1.417419 -0.344453 3 6 0 -1.889066 -0.245984 -0.330885 4 6 0 -2.521661 0.960375 0.028245 5 6 0 -3.867142 0.974842 0.374566 6 6 0 -4.624772 -0.212036 0.365188 7 6 0 -4.662319 -2.742962 -0.035977 8 6 0 -2.099536 -2.773527 -0.678790 9 1 0 -0.832807 -0.242554 -0.597922 10 1 0 -1.939860 1.880032 0.034724 11 1 0 -4.351003 1.906030 0.664197 12 1 0 -5.674809 -0.187082 0.654011 13 1 0 -5.173684 -2.950622 -0.988348 14 16 0 -3.225228 -3.853747 0.225158 15 1 0 -5.455984 -2.870363 0.718075 16 8 0 -3.446016 -5.095496 -0.467843 17 8 0 -2.852355 -3.846062 1.593020 18 1 0 -1.034308 -2.913141 -0.473742 19 1 0 -2.198510 -2.925368 -1.773114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430399 0.000000 3 C 2.445632 1.386057 0.000000 4 C 2.797555 2.409254 1.408705 0.000000 5 C 2.412080 2.787630 2.429168 1.389412 0.000000 6 C 1.385795 2.436472 2.823076 2.431287 1.408109 7 C 1.487174 2.446077 3.743368 4.277995 3.823992 8 C 2.453468 1.493989 2.560041 3.823625 4.276009 9 H 3.442414 2.161896 1.089497 2.165952 3.411007 10 H 3.885800 3.390133 2.157821 1.088257 2.156218 11 H 3.391615 3.876232 3.417965 2.155270 1.088631 12 H 2.156809 3.432586 3.912203 3.413295 2.166984 13 H 2.167700 3.039174 4.305350 4.833485 4.355899 14 S 2.586734 2.571899 3.887219 4.869245 4.873361 15 H 2.177344 3.350708 4.550889 4.874491 4.174688 16 O 3.765860 3.769570 5.095157 6.146065 6.142964 17 O 3.143637 3.114744 4.194031 5.065541 5.074991 18 H 3.378049 2.190786 2.804416 4.179513 4.884771 19 H 2.960278 2.121557 3.058575 4.295150 4.754839 6 7 8 9 10 6 C 0.000000 7 C 2.562797 0.000000 8 C 3.745390 2.642348 0.000000 9 H 3.912482 4.607926 2.831425 0.000000 10 H 3.419753 5.365524 4.710648 2.476121 0.000000 11 H 2.156515 4.711717 5.363857 4.311271 2.492092 12 H 1.089320 2.834385 4.609624 5.001539 4.313504 13 H 3.103742 1.100739 3.094766 5.131206 5.902500 14 S 3.903894 1.835011 1.803103 4.409292 5.879171 15 H 2.807516 1.102148 3.636806 5.478229 5.949483 16 O 5.092307 2.683341 2.692406 5.513333 7.153955 17 O 4.225539 2.673281 2.622630 4.675903 6.004089 18 H 4.570690 3.658287 1.093730 2.681056 4.904393 19 H 4.221523 3.020144 1.109233 3.231674 5.140724 11 12 13 14 15 11 H 0.000000 12 H 2.476627 0.000000 13 H 5.195649 3.253555 0.000000 14 S 5.885163 4.430439 2.466720 0.000000 15 H 4.902837 2.692951 1.731478 2.487224 0.000000 16 O 7.149957 5.506233 2.802899 1.439076 3.224529 17 O 6.016246 4.715518 3.585225 1.417793 2.914858 18 H 5.959847 5.498861 4.171409 2.484619 4.579681 19 H 5.823754 5.047157 3.077036 2.430871 4.101242 16 17 18 19 16 O 0.000000 17 O 2.482071 0.000000 18 H 3.252545 2.906397 0.000000 19 H 2.823024 3.550500 1.744673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669361 0.726970 0.256461 2 6 0 -0.666075 -0.703422 0.259752 3 6 0 -1.841676 -1.410553 0.062062 4 6 0 -3.040613 -0.701345 -0.147762 5 6 0 -3.043652 0.687929 -0.167034 6 6 0 -1.852468 1.412329 0.030695 7 6 0 0.674490 1.333683 0.450493 8 6 0 0.683455 -1.308570 0.470866 9 1 0 -1.854028 -2.499931 0.072366 10 1 0 -3.963584 -1.257731 -0.298968 11 1 0 -3.969013 1.233982 -0.342111 12 1 0 -1.868315 2.501028 -0.002484 13 1 0 0.875619 1.604333 1.498311 14 16 0 1.779316 -0.010254 -0.132992 15 1 0 0.814131 2.281727 -0.093974 16 8 0 3.015345 0.030802 0.602867 17 8 0 1.783131 -0.049962 -1.550224 18 1 0 0.818814 -2.296496 0.021503 19 1 0 0.824907 -1.471689 1.558884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5052958 0.7005274 0.6246227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4696346365 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006857 0.001505 0.000496 Ang= -0.81 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) = -0.925969939383E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9973 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 0.004800364 -0.000834251 -0.001813427 2 6 -0.001269990 -0.000985620 0.000219287 3 6 -0.000011009 0.002721972 -0.000682081 4 6 0.002228609 -0.001389442 -0.000991148 5 6 -0.002522897 -0.000482652 0.000583161 6 6 -0.001637676 0.001921649 0.000166145 7 6 0.009960814 -0.011363805 0.008389833 8 6 -0.009430869 -0.002575530 -0.002294758 9 1 -0.000709993 -0.000803364 0.000621427 10 1 -0.000109016 0.000648934 0.000280113 11 1 0.000167672 0.000644686 -0.000025767 12 1 0.000357827 -0.000078725 -0.000581191 13 1 0.000144255 0.000043267 -0.001849354 14 16 -0.012808018 0.022924709 -0.025352933 15 1 0.001064498 0.000340280 0.001336161 16 8 0.000586863 -0.002236122 -0.002560447 17 8 0.004238969 -0.005407172 0.022269833 18 1 0.002134870 -0.000296397 0.003533242 19 1 0.002814726 -0.002792417 -0.001248097 ------------------------------------------------------------------- Cartesian Forces: Max 0.025352933 RMS 0.006474779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022571052 RMS 0.002923621 Search for a local minimum. Step number 44 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 39 40 41 42 43 44 DE= -1.23D-03 DEPred=-8.30D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D+00 4.4449D-01 Trust test= 1.48D+00 RLast= 1.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01567 0.01879 0.02086 0.02118 Eigenvalues --- 0.02138 0.02187 0.02192 0.02233 0.02249 Eigenvalues --- 0.02763 0.03837 0.04980 0.06339 0.06698 Eigenvalues --- 0.07839 0.08196 0.09221 0.10244 0.12181 Eigenvalues --- 0.14588 0.16008 0.16015 0.16045 0.16341 Eigenvalues --- 0.20178 0.21991 0.22530 0.22873 0.24441 Eigenvalues --- 0.25276 0.27039 0.30208 0.33112 0.33294 Eigenvalues --- 0.33649 0.33716 0.33911 0.34088 0.37136 Eigenvalues --- 0.39698 0.42591 0.43754 0.44901 0.46214 Eigenvalues --- 0.48668 0.50288 0.52948 0.67500 1.34909 Eigenvalues --- 2.04302 RFO step: Lambda=-1.02428521D-03 EMin= 6.56266586D-03 Quartic linear search produced a step of 0.93260. Iteration 1 RMS(Cart)= 0.02372356 RMS(Int)= 0.00043249 Iteration 2 RMS(Cart)= 0.00045482 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70306 -0.00258 0.00024 -0.00320 -0.00298 2.70008 R2 2.61877 0.00200 0.00164 0.00169 0.00333 2.62211 R3 2.81035 0.00094 -0.00060 0.00560 0.00505 2.81540 R4 2.61927 0.00102 0.00151 0.00193 0.00342 2.62269 R5 2.82323 0.00019 -0.00178 -0.00411 -0.00595 2.81728 R6 2.66207 -0.00040 -0.00303 -0.00190 -0.00492 2.65714 R7 2.05885 -0.00084 0.00128 -0.00095 0.00033 2.05918 R8 2.62561 0.00206 0.00208 0.00208 0.00418 2.62979 R9 2.05651 0.00049 -0.00179 0.00053 -0.00125 2.05525 R10 2.66094 -0.00040 -0.00254 -0.00092 -0.00344 2.65750 R11 2.05722 0.00047 -0.00136 0.00016 -0.00120 2.05602 R12 2.05852 -0.00050 0.00268 -0.00109 0.00159 2.06010 R13 2.08010 0.00152 0.00908 0.00183 0.01090 2.09100 R14 3.46767 -0.01532 -0.02182 -0.01935 -0.04125 3.42642 R15 2.08276 0.00011 0.00131 0.00207 0.00338 2.08614 R16 3.40737 -0.00615 0.01192 0.00198 0.01399 3.42136 R17 2.06685 0.00278 0.00164 -0.00090 0.00074 2.06759 R18 2.09615 0.00136 -0.00071 -0.00184 -0.00255 2.09360 R19 2.71946 0.00307 0.00228 0.00203 0.00431 2.72377 R20 2.67924 0.02257 -0.01622 0.00975 -0.00647 2.67277 A1 2.09081 0.00096 -0.00344 0.00253 -0.00093 2.08988 A2 1.98842 -0.00085 0.00377 0.00021 0.00381 1.99223 A3 2.20304 -0.00012 0.00025 -0.00279 -0.00247 2.20056 A4 2.10354 -0.00023 -0.00205 0.00006 -0.00193 2.10160 A5 1.99046 -0.00179 0.00533 -0.00344 0.00167 1.99213 A6 2.18910 0.00202 -0.00331 0.00347 0.00031 2.18942 A7 2.07860 0.00018 0.00449 -0.00153 0.00291 2.08151 A8 2.11576 -0.00083 -0.00292 -0.00104 -0.00394 2.11182 A9 2.08880 0.00065 -0.00154 0.00257 0.00105 2.08985 A10 2.10287 0.00008 -0.00189 0.00110 -0.00080 2.10207 A11 2.07731 0.00047 0.00163 0.00055 0.00219 2.07949 A12 2.10300 -0.00056 0.00026 -0.00165 -0.00138 2.10161 A13 2.10668 -0.00055 -0.00238 0.00060 -0.00177 2.10491 A14 2.10092 -0.00020 0.00138 -0.00167 -0.00029 2.10062 A15 2.07557 0.00075 0.00100 0.00106 0.00206 2.07763 A16 2.08365 -0.00044 0.00525 -0.00280 0.00244 2.08609 A17 2.10791 0.00007 -0.00359 0.00109 -0.00250 2.10541 A18 2.09159 0.00036 -0.00163 0.00171 0.00008 2.09167 A19 1.97102 -0.00183 -0.00997 -0.00697 -0.01691 1.95410 A20 1.77602 0.00100 -0.00317 0.00679 0.00356 1.77958 A21 1.98336 0.00075 0.00748 -0.00851 -0.00103 1.98233 A22 1.95277 -0.00064 0.00705 0.00311 0.01010 1.96287 A23 1.80864 0.00102 -0.00174 0.00140 -0.00043 1.80820 A24 1.97863 -0.00046 0.00053 0.00394 0.00453 1.98316 A25 1.78239 -0.00051 -0.00727 0.00592 -0.00161 1.78078 A26 2.00381 -0.00004 0.00650 0.00389 0.01054 2.01434 A27 1.88953 0.00190 0.01873 -0.00124 0.01743 1.90696 A28 2.02370 -0.00039 0.01550 -0.01191 0.00342 2.02712 A29 1.93572 -0.00068 0.00415 -0.00034 0.00401 1.93973 A30 1.82801 -0.00013 -0.03483 0.00386 -0.03095 1.79706 A31 1.62576 0.00285 0.01249 0.00079 0.01306 1.63882 A32 1.91096 -0.00003 0.00145 0.00646 0.00827 1.91923 A33 1.91769 -0.00038 0.01184 0.00553 0.01682 1.93451 A34 1.95121 -0.00256 -0.01956 -0.00320 -0.02284 1.92837 A35 1.89256 0.00253 0.01250 0.00397 0.01593 1.90849 A36 2.10555 -0.00137 -0.01187 -0.01046 -0.02239 2.08316 D1 -0.01979 0.00084 -0.00357 -0.00309 -0.00676 -0.02656 D2 3.10840 0.00056 -0.00643 0.00419 -0.00233 3.10608 D3 -3.11814 0.00088 -0.01561 -0.00179 -0.01759 -3.13573 D4 0.01006 0.00060 -0.01847 0.00549 -0.01316 -0.00309 D5 0.02157 -0.00045 -0.00055 0.00169 0.00122 0.02279 D6 -3.11205 -0.00042 -0.00381 0.00191 -0.00187 -3.11392 D7 3.11416 -0.00052 0.01319 0.00032 0.01362 3.12777 D8 -0.01947 -0.00048 0.00992 0.00055 0.01053 -0.00893 D9 -1.67223 0.00021 0.00494 -0.01495 -0.00996 -1.68219 D10 0.42386 -0.00082 0.00651 -0.01049 -0.00404 0.41983 D11 2.55719 -0.00033 0.00900 -0.00577 0.00323 2.56042 D12 1.51589 0.00023 -0.00788 -0.01372 -0.02166 1.49424 D13 -2.67120 -0.00080 -0.00631 -0.00926 -0.01573 -2.68693 D14 -0.53787 -0.00031 -0.00382 -0.00453 -0.00846 -0.54634 D15 0.00438 -0.00064 0.00457 0.00265 0.00731 0.01169 D16 -3.13068 -0.00061 0.00149 0.00223 0.00377 -3.12691 D17 -3.12220 -0.00030 0.00772 -0.00545 0.00233 -3.11986 D18 0.02592 -0.00026 0.00464 -0.00587 -0.00121 0.02472 D19 -0.44738 0.00130 0.02612 0.00552 0.03131 -0.41607 D20 -2.65217 0.00219 0.00805 0.01380 0.02171 -2.63046 D21 1.59608 0.00107 0.03500 0.00746 0.04234 1.63842 D22 2.68005 0.00098 0.02311 0.01318 0.03598 2.71603 D23 0.47526 0.00187 0.00504 0.02146 0.02638 0.50165 D24 -1.55967 0.00075 0.03199 0.01513 0.04702 -1.51266 D25 0.00887 0.00007 -0.00140 -0.00095 -0.00236 0.00652 D26 -3.13746 0.00010 -0.00075 -0.00040 -0.00117 -3.13863 D27 -3.13915 0.00003 0.00162 -0.00055 0.00112 -3.13803 D28 -0.00229 0.00006 0.00228 0.00000 0.00231 0.00002 D29 -0.00698 0.00032 -0.00278 -0.00040 -0.00321 -0.01018 D30 3.12778 0.00015 -0.00240 -0.00061 -0.00302 3.12477 D31 3.13942 0.00029 -0.00344 -0.00096 -0.00442 3.13501 D32 -0.00900 0.00012 -0.00307 -0.00117 -0.00423 -0.01323 D33 -0.00850 -0.00010 0.00371 0.00002 0.00373 -0.00477 D34 3.12519 -0.00014 0.00692 -0.00020 0.00678 3.13198 D35 3.13982 0.00007 0.00333 0.00025 0.00356 -3.13981 D36 -0.00967 0.00003 0.00655 0.00002 0.00661 -0.00306 D37 -0.59336 0.00029 0.00610 0.01304 0.01911 -0.57425 D38 -2.59093 0.00189 0.02181 0.01475 0.03656 -2.55437 D39 1.34214 0.00411 0.02666 0.01875 0.04556 1.38770 D40 1.51553 -0.00159 -0.00411 0.01033 0.00610 1.52163 D41 -0.48205 0.00001 0.01160 0.01204 0.02356 -0.45849 D42 -2.83216 0.00224 0.01644 0.01604 0.03256 -2.79960 D43 -2.72993 -0.00103 -0.00117 0.01689 0.01565 -2.71428 D44 1.55567 0.00057 0.01454 0.01860 0.03311 1.58878 D45 -0.79444 0.00280 0.01939 0.02260 0.04211 -0.75233 D46 0.59743 0.00004 -0.01599 -0.00874 -0.02470 0.57272 D47 2.56005 0.00073 -0.01291 -0.00199 -0.01505 2.54500 D48 -1.36020 -0.00114 -0.03550 -0.01574 -0.05140 -1.41160 D49 2.78920 -0.00063 -0.00379 -0.00664 -0.01039 2.77881 D50 -1.53136 0.00006 -0.00071 0.00011 -0.00073 -1.53209 D51 0.83158 -0.00181 -0.02330 -0.01365 -0.03708 0.79449 D52 -1.41252 -0.00159 -0.03543 -0.01026 -0.04562 -1.45814 D53 0.55011 -0.00091 -0.03235 -0.00351 -0.03597 0.51414 D54 2.91304 -0.00277 -0.05494 -0.01727 -0.07232 2.84072 Item Value Threshold Converged? Maximum Force 0.022571 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.129930 0.001800 NO RMS Displacement 0.023755 0.001200 NO Predicted change in Energy=-8.834727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012350 -1.404107 0.010488 2 6 0 -2.626435 -1.416316 -0.336819 3 6 0 -1.893190 -0.237971 -0.342673 4 6 0 -2.525827 0.966971 0.010883 5 6 0 -3.870141 0.978394 0.370475 6 6 0 -4.620284 -0.211106 0.374474 7 6 0 -4.660381 -2.745266 -0.021041 8 6 0 -2.090943 -2.769428 -0.660774 9 1 0 -0.839178 -0.234242 -0.619133 10 1 0 -1.950149 1.889680 0.002962 11 1 0 -4.354293 1.909068 0.658886 12 1 0 -5.670248 -0.189357 0.666966 13 1 0 -5.183751 -2.929577 -0.978368 14 16 0 -3.244682 -3.852439 0.218947 15 1 0 -5.453388 -2.870460 0.736682 16 8 0 -3.447123 -5.076307 -0.514995 17 8 0 -2.880473 -3.914818 1.584196 18 1 0 -1.028976 -2.918453 -0.443714 19 1 0 -2.146082 -2.931854 -1.755300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428822 0.000000 3 C 2.444470 1.387868 0.000000 4 C 2.798528 2.410617 1.406099 0.000000 5 C 2.413737 2.789570 2.428262 1.391623 0.000000 6 C 1.387560 2.435960 2.819940 2.430394 1.406287 7 C 1.489847 2.450053 3.747975 4.282293 3.826670 8 C 2.450816 1.490843 2.559017 3.821115 4.274949 9 H 3.440063 2.161317 1.089673 2.164398 3.411238 10 H 3.886099 3.391522 2.156295 1.087594 2.156821 11 H 3.393299 3.877512 3.416127 2.156558 1.087998 12 H 2.157593 3.431881 3.909974 3.413930 2.166087 13 H 2.162654 3.039969 4.298447 4.819364 4.337878 14 S 2.574315 2.574063 3.899529 4.877166 4.873510 15 H 2.180398 3.355384 4.557413 4.880908 4.177853 16 O 3.752421 3.755105 5.084673 6.135677 6.133710 17 O 3.171966 3.161858 4.266937 5.141298 5.137712 18 H 3.376398 2.195386 2.818166 4.188525 4.890863 19 H 2.989143 2.130654 3.052291 4.297028 4.772980 6 7 8 9 10 6 C 0.000000 7 C 2.565152 0.000000 8 C 3.743570 2.647991 0.000000 9 H 3.909547 4.611350 2.827688 0.000000 10 H 3.417740 5.369232 4.708254 2.476348 0.000000 11 H 2.155640 4.713684 5.362144 4.310817 2.492092 12 H 1.090160 2.832994 4.607720 4.999530 4.313054 13 H 3.088327 1.106509 3.113194 5.125349 5.885952 14 S 3.895609 1.813182 1.810507 4.424950 5.890195 15 H 2.810234 1.103937 3.642681 5.484415 5.955666 16 O 5.083074 2.673900 2.679956 5.500711 7.143821 17 O 4.267066 2.666966 2.641054 4.750598 6.087528 18 H 4.571286 3.660021 1.094120 2.696625 4.915915 19 H 4.249716 3.060093 1.107885 3.205618 5.135861 11 12 13 14 15 11 H 0.000000 12 H 2.476932 0.000000 13 H 5.175045 3.233050 0.000000 14 S 5.883855 4.416136 2.458704 0.000000 15 H 4.904891 2.690762 1.737123 2.471985 0.000000 16 O 7.141178 5.497417 2.799829 1.441356 3.233814 17 O 6.078322 4.743755 3.583646 1.414370 2.903248 18 H 5.964765 5.497543 4.189050 2.494154 4.579417 19 H 5.842861 5.080198 3.135453 2.439683 4.141500 16 17 18 19 16 O 0.000000 17 O 2.465106 0.000000 18 H 3.241736 2.921164 0.000000 19 H 2.798168 3.557778 1.722894 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668488 0.718472 0.245588 2 6 0 -0.671435 -0.710322 0.237123 3 6 0 -1.855779 -1.409367 0.050455 4 6 0 -3.051597 -0.695856 -0.144578 5 6 0 -3.048075 0.695694 -0.158358 6 6 0 -1.852458 1.410526 0.034405 7 6 0 0.677550 1.323952 0.448613 8 6 0 0.673659 -1.323962 0.428903 9 1 0 -1.871165 -2.498918 0.055847 10 1 0 -3.979051 -1.245538 -0.287892 11 1 0 -3.971575 1.246267 -0.324962 12 1 0 -1.862409 2.500415 0.012265 13 1 0 0.855873 1.590696 1.507580 14 16 0 1.775532 0.000759 -0.126909 15 1 0 0.817410 2.279159 -0.086827 16 8 0 2.993070 0.001181 0.644521 17 8 0 1.849571 -0.012978 -1.539273 18 1 0 0.816249 -2.300061 -0.044381 19 1 0 0.824765 -1.544601 1.504029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5108700 0.6981066 0.6220498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3327720905 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007346 0.002512 0.000707 Ang= -0.89 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) = -0.938850759387E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9973 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 0.003827789 0.000494563 -0.001570831 2 6 -0.001134610 -0.000120320 -0.000079762 3 6 0.000712824 0.001207230 -0.000586952 4 6 0.000462982 -0.000775772 -0.000498421 5 6 -0.001097692 -0.000603695 0.000317978 6 6 -0.002400219 0.000749866 0.000103200 7 6 0.005772510 -0.006398932 0.006277731 8 6 -0.009860132 -0.004246832 -0.000662835 9 1 -0.000644217 -0.000738490 0.000548328 10 1 0.000102223 0.000962632 0.000304162 11 1 0.000047487 0.000881916 -0.000048100 12 1 0.000680095 -0.000089431 -0.000562846 13 1 0.000827173 -0.000412166 -0.000017076 14 16 -0.004919364 0.015461883 -0.030724375 15 1 0.001153297 0.000462616 0.000881300 16 8 -0.001018334 -0.001420619 -0.003166570 17 8 0.004823007 -0.003207872 0.025956817 18 1 0.001728271 0.000105978 0.005076945 19 1 0.000936911 -0.002312555 -0.001548693 ------------------------------------------------------------------- Cartesian Forces: Max 0.030724375 RMS 0.006256937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026438760 RMS 0.002985801 Search for a local minimum. Step number 45 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 40 41 42 43 44 45 DE= -1.29D-03 DEPred=-8.83D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D+00 5.8110D-01 Trust test= 1.46D+00 RLast= 1.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.01375 0.01865 0.01969 0.02086 Eigenvalues --- 0.02128 0.02139 0.02189 0.02210 0.02242 Eigenvalues --- 0.02767 0.03768 0.04990 0.05956 0.06972 Eigenvalues --- 0.07815 0.08148 0.09235 0.10130 0.12183 Eigenvalues --- 0.14496 0.16004 0.16014 0.16046 0.16279 Eigenvalues --- 0.19824 0.22000 0.22548 0.23087 0.24475 Eigenvalues --- 0.25246 0.26841 0.29290 0.33062 0.33546 Eigenvalues --- 0.33648 0.33714 0.34016 0.35192 0.37283 Eigenvalues --- 0.39100 0.42136 0.43356 0.44816 0.46369 Eigenvalues --- 0.48737 0.51224 0.52903 0.67147 1.27640 Eigenvalues --- 1.91090 RFO step: Lambda=-9.05564272D-04 EMin= 6.45640263D-03 Quartic linear search produced a step of 0.84099. Iteration 1 RMS(Cart)= 0.02712355 RMS(Int)= 0.00054816 Iteration 2 RMS(Cart)= 0.00056717 RMS(Int)= 0.00013639 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70008 -0.00244 -0.00251 -0.00181 -0.00433 2.69575 R2 2.62211 0.00111 0.00280 0.00123 0.00403 2.62614 R3 2.81540 0.00042 0.00425 0.00146 0.00580 2.82121 R4 2.62269 0.00055 0.00288 0.00137 0.00423 2.62692 R5 2.81728 0.00087 -0.00500 -0.00047 -0.00556 2.81173 R6 2.65714 0.00073 -0.00414 -0.00111 -0.00525 2.65189 R7 2.05918 -0.00076 0.00028 -0.00149 -0.00121 2.05797 R8 2.62979 0.00120 0.00351 0.00093 0.00447 2.63426 R9 2.05525 0.00087 -0.00105 0.00098 -0.00008 2.05518 R10 2.65750 0.00003 -0.00290 -0.00121 -0.00408 2.65341 R11 2.05602 0.00072 -0.00101 0.00066 -0.00035 2.05567 R12 2.06010 -0.00081 0.00133 -0.00181 -0.00048 2.05962 R13 2.09100 -0.00031 0.00917 -0.00053 0.00864 2.09964 R14 3.42642 -0.00955 -0.03469 -0.00760 -0.04235 3.38407 R15 2.08614 -0.00028 0.00284 0.00042 0.00326 2.08940 R16 3.42136 -0.00890 0.01177 -0.00657 0.00524 3.42660 R17 2.06759 0.00267 0.00062 0.00137 0.00199 2.06957 R18 2.09360 0.00182 -0.00214 0.00029 -0.00186 2.09174 R19 2.72377 0.00296 0.00362 0.00055 0.00417 2.72794 R20 2.67277 0.02644 -0.00544 0.01245 0.00701 2.67978 A1 2.08988 0.00148 -0.00078 0.00323 0.00242 2.09229 A2 1.99223 -0.00138 0.00321 -0.00096 0.00209 1.99432 A3 2.20056 -0.00011 -0.00208 -0.00222 -0.00422 2.19635 A4 2.10160 -0.00027 -0.00162 -0.00050 -0.00205 2.09955 A5 1.99213 -0.00160 0.00140 -0.00365 -0.00255 1.98958 A6 2.18942 0.00186 0.00026 0.00418 0.00464 2.19406 A7 2.08151 -0.00021 0.00245 -0.00193 0.00045 2.08197 A8 2.11182 -0.00059 -0.00332 -0.00078 -0.00407 2.10774 A9 2.08985 0.00080 0.00088 0.00272 0.00362 2.09347 A10 2.10207 0.00016 -0.00067 0.00170 0.00102 2.10309 A11 2.07949 0.00043 0.00184 0.00050 0.00235 2.08184 A12 2.10161 -0.00059 -0.00116 -0.00220 -0.00336 2.09825 A13 2.10491 -0.00036 -0.00149 0.00089 -0.00058 2.10433 A14 2.10062 -0.00032 -0.00025 -0.00210 -0.00235 2.09827 A15 2.07763 0.00067 0.00173 0.00120 0.00293 2.08056 A16 2.08609 -0.00080 0.00205 -0.00336 -0.00133 2.08476 A17 2.10541 0.00027 -0.00210 0.00133 -0.00077 2.10465 A18 2.09167 0.00053 0.00007 0.00203 0.00210 2.09378 A19 1.95410 -0.00106 -0.01422 -0.00517 -0.01935 1.93475 A20 1.77958 0.00132 0.00300 0.00620 0.00906 1.78864 A21 1.98233 0.00017 -0.00086 -0.00356 -0.00453 1.97780 A22 1.96287 -0.00149 0.00849 -0.00453 0.00401 1.96688 A23 1.80820 0.00091 -0.00037 0.00218 0.00159 1.80979 A24 1.98316 0.00000 0.00381 0.00430 0.00816 1.99132 A25 1.78078 0.00103 -0.00135 0.00731 0.00566 1.78644 A26 2.01434 -0.00062 0.00886 -0.00355 0.00558 2.01992 A27 1.90696 0.00089 0.01466 -0.00278 0.01175 1.91870 A28 2.02712 -0.00141 0.00287 -0.01089 -0.00818 2.01894 A29 1.93973 -0.00111 0.00338 -0.00234 0.00113 1.94086 A30 1.79706 0.00121 -0.02603 0.01167 -0.01445 1.78261 A31 1.63882 0.00167 0.01098 -0.00125 0.00936 1.64819 A32 1.91923 -0.00035 0.00696 -0.00136 0.00599 1.92523 A33 1.93451 -0.00165 0.01414 0.00239 0.01589 1.95040 A34 1.92837 -0.00112 -0.01921 -0.00438 -0.02365 1.90472 A35 1.90849 0.00143 0.01340 0.00697 0.01990 1.92838 A36 2.08316 0.00031 -0.01883 -0.00210 -0.02095 2.06221 D1 -0.02656 0.00067 -0.00569 0.00155 -0.00420 -0.03076 D2 3.10608 0.00033 -0.00196 0.00472 0.00273 3.10880 D3 -3.13573 0.00084 -0.01479 -0.00004 -0.01501 3.13245 D4 -0.00309 0.00050 -0.01107 0.00313 -0.00808 -0.01118 D5 0.02279 -0.00030 0.00102 -0.00077 0.00029 0.02308 D6 -3.11392 -0.00029 -0.00157 -0.00069 -0.00225 -3.11617 D7 3.12777 -0.00051 0.01145 0.00108 0.01260 3.14037 D8 -0.00893 -0.00050 0.00886 0.00115 0.01005 0.00112 D9 -1.68219 0.00003 -0.00838 -0.00405 -0.01233 -1.69452 D10 0.41983 -0.00146 -0.00339 -0.00823 -0.01166 0.40817 D11 2.56042 -0.00051 0.00272 -0.00084 0.00178 2.56220 D12 1.49424 0.00018 -0.01821 -0.00588 -0.02404 1.47019 D13 -2.68693 -0.00131 -0.01323 -0.01007 -0.02338 -2.71031 D14 -0.54634 -0.00036 -0.00712 -0.00268 -0.00993 -0.55627 D15 0.01169 -0.00057 0.00615 -0.00115 0.00506 0.01675 D16 -3.12691 -0.00055 0.00317 -0.00109 0.00213 -3.12478 D17 -3.11986 -0.00017 0.00196 -0.00465 -0.00269 -3.12255 D18 0.02472 -0.00015 -0.00101 -0.00459 -0.00562 0.01910 D19 -0.41607 0.00085 0.02633 0.00372 0.02972 -0.38635 D20 -2.63046 0.00225 0.01826 0.01424 0.03234 -2.59812 D21 1.63842 0.00048 0.03561 0.00357 0.03905 1.67747 D22 2.71603 0.00048 0.03026 0.00704 0.03705 2.75308 D23 0.50165 0.00187 0.02219 0.01757 0.03966 0.54131 D24 -1.51266 0.00011 0.03954 0.00689 0.04637 -1.46629 D25 0.00652 0.00010 -0.00198 -0.00011 -0.00211 0.00441 D26 -3.13863 0.00008 -0.00098 0.00009 -0.00091 -3.13954 D27 -3.13803 0.00008 0.00094 -0.00018 0.00078 -3.13724 D28 0.00002 0.00006 0.00194 0.00002 0.00198 0.00200 D29 -0.01018 0.00027 -0.00270 0.00092 -0.00180 -0.01198 D30 3.12477 0.00013 -0.00254 0.00088 -0.00166 3.12311 D31 3.13501 0.00029 -0.00371 0.00071 -0.00302 3.13198 D32 -0.01323 0.00015 -0.00356 0.00067 -0.00288 -0.01611 D33 -0.00477 -0.00014 0.00314 -0.00044 0.00271 -0.00206 D34 3.13198 -0.00016 0.00571 -0.00051 0.00523 3.13721 D35 -3.13981 -0.00001 0.00299 -0.00039 0.00259 -3.13721 D36 -0.00306 -0.00002 0.00556 -0.00047 0.00511 0.00205 D37 -0.57425 0.00076 0.01607 0.00960 0.02556 -0.54869 D38 -2.55437 0.00136 0.03075 0.01522 0.04593 -2.50844 D39 1.38770 0.00268 0.03832 0.01723 0.05566 1.44336 D40 1.52163 -0.00042 0.00513 0.00499 0.00998 1.53161 D41 -0.45849 0.00017 0.01981 0.01061 0.03036 -0.42813 D42 -2.79960 0.00150 0.02738 0.01263 0.04008 -2.75952 D43 -2.71428 -0.00030 0.01316 0.00758 0.02064 -2.69364 D44 1.58878 0.00029 0.02784 0.01320 0.04101 1.62979 D45 -0.75233 0.00162 0.03541 0.01521 0.05074 -0.70159 D46 0.57272 -0.00057 -0.02078 -0.00730 -0.02816 0.54456 D47 2.54500 -0.00049 -0.01266 -0.01035 -0.02319 2.52181 D48 -1.41160 0.00020 -0.04323 -0.01097 -0.05441 -1.46601 D49 2.77881 -0.00146 -0.00874 -0.01305 -0.02185 2.75697 D50 -1.53209 -0.00138 -0.00062 -0.01610 -0.01688 -1.54897 D51 0.79449 -0.00069 -0.03119 -0.01672 -0.04810 0.74639 D52 -1.45814 -0.00168 -0.03837 -0.00701 -0.04534 -1.50348 D53 0.51414 -0.00160 -0.03025 -0.01006 -0.04038 0.47376 D54 2.84072 -0.00091 -0.06082 -0.01068 -0.07159 2.76913 Item Value Threshold Converged? Maximum Force 0.026439 0.000450 NO RMS Force 0.002986 0.000300 NO Maximum Displacement 0.160229 0.001800 NO RMS Displacement 0.027127 0.001200 NO Predicted change in Energy=-8.002024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.002623 -1.403703 0.026452 2 6 0 -2.620629 -1.413772 -0.327074 3 6 0 -1.894788 -0.228499 -0.353042 4 6 0 -2.531058 0.973834 -0.008276 5 6 0 -3.874993 0.982231 0.361833 6 6 0 -4.617608 -0.209276 0.381954 7 6 0 -4.652772 -2.747338 -0.001060 8 6 0 -2.086436 -2.766348 -0.641765 9 1 0 -0.843406 -0.225242 -0.636899 10 1 0 -1.963588 1.901334 -0.030495 11 1 0 -4.359191 1.914337 0.644804 12 1 0 -5.666712 -0.191945 0.676869 13 1 0 -5.187960 -2.908169 -0.961378 14 16 0 -3.261291 -3.854951 0.208317 15 1 0 -5.443532 -2.866660 0.762451 16 8 0 -3.450843 -5.051485 -0.576702 17 8 0 -2.905585 -3.999608 1.573415 18 1 0 -1.030264 -2.928186 -0.401535 19 1 0 -2.104619 -2.934142 -1.735726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426530 0.000000 3 C 2.442967 1.390105 0.000000 4 C 2.796317 2.410460 1.403320 0.000000 5 C 2.412768 2.790851 2.428606 1.393991 0.000000 6 C 1.389692 2.437510 2.820343 2.430168 1.404126 7 C 1.492918 2.452404 3.751655 4.283555 3.827051 8 C 2.444399 1.487903 2.561399 3.819418 4.272937 9 H 3.436489 2.160351 1.089031 2.163589 3.412620 10 H 3.883835 3.392579 2.155217 1.087554 2.156882 11 H 3.393949 3.878589 3.414780 2.157111 1.087815 12 H 2.158841 3.432111 3.910175 3.414790 2.165225 13 H 2.155052 3.037557 4.289019 4.799737 4.313929 14 S 2.567346 2.580009 3.915815 4.888488 4.878373 15 H 2.181320 3.356595 4.560461 4.881180 4.175497 16 O 3.738258 3.739589 5.072723 6.121567 6.120987 17 O 3.214858 3.221739 4.353643 5.232317 5.217892 18 H 3.367810 2.197330 2.835148 4.199142 4.895567 19 H 3.008311 2.135906 3.045710 4.293974 4.782464 6 7 8 9 10 6 C 0.000000 7 C 2.567040 0.000000 8 C 3.740782 2.645174 0.000000 9 H 3.909337 4.612648 2.828845 0.000000 10 H 3.415935 5.370543 4.709140 2.478883 0.000000 11 H 2.155366 4.715352 5.359989 4.310603 2.488998 12 H 1.089906 2.831553 4.602687 4.999138 4.312229 13 H 3.068202 1.111082 3.121173 5.116496 5.864677 14 S 3.893673 1.790772 1.813279 4.442447 5.905580 15 H 2.808668 1.105663 3.640328 5.486021 5.955883 16 O 5.072213 2.661783 2.662272 5.485888 7.131056 17 O 4.326339 2.664547 2.664387 4.835691 6.187164 18 H 4.568956 3.649062 1.095172 2.719599 4.932852 19 H 4.269025 3.088210 1.106904 3.183742 5.129282 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 5.150072 3.207948 0.000000 14 S 5.889022 4.407176 2.444716 0.000000 15 H 4.903832 2.685373 1.743166 2.458854 0.000000 16 O 7.130207 5.486041 2.785562 1.443565 3.246168 17 O 6.160359 4.788101 3.581292 1.418078 2.895239 18 H 5.968803 5.490594 4.195267 2.491645 4.564602 19 H 5.853013 5.101840 3.179195 2.442351 4.170586 16 17 18 19 16 O 0.000000 17 O 2.454945 0.000000 18 H 3.224637 2.926637 0.000000 19 H 2.763837 3.567517 1.712991 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671261 0.708998 0.229712 2 6 0 -0.678883 -0.717390 0.211052 3 6 0 -1.871520 -1.410064 0.037238 4 6 0 -3.063530 -0.690975 -0.139768 5 6 0 -3.054429 0.702967 -0.147021 6 6 0 -1.855457 1.410234 0.036861 7 6 0 0.678369 1.312688 0.436746 8 6 0 0.664705 -1.331980 0.386856 9 1 0 -1.888401 -2.498964 0.037341 10 1 0 -3.996809 -1.233003 -0.273815 11 1 0 -3.978446 1.255770 -0.301755 12 1 0 -1.859060 2.500073 0.025320 13 1 0 0.833713 1.577272 1.504625 14 16 0 1.774394 0.010001 -0.118771 15 1 0 0.814100 2.273439 -0.093372 16 8 0 2.963861 -0.026403 0.698370 17 8 0 1.930830 0.020282 -1.528157 18 1 0 0.818737 -2.291089 -0.118895 19 1 0 0.820379 -1.601410 1.449122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5168123 0.6943261 0.6186998 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1349698779 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006504 0.003128 0.000580 Ang= -0.83 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) = -0.950371246197E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9972 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 0.002272759 0.001214967 -0.000917939 2 6 -0.001378289 0.000886570 -0.000201618 3 6 0.000787935 -0.000807173 -0.000402411 4 6 -0.000878475 0.000252125 -0.000003788 5 6 0.000178428 -0.000218019 0.000150569 6 6 -0.002057674 -0.000566755 -0.000193484 7 6 0.000741856 -0.000612599 0.004517672 8 6 -0.008297746 -0.005369362 0.001448207 9 1 -0.000258988 -0.000541370 0.000386776 10 1 0.000251539 0.001015979 0.000278169 11 1 -0.000093806 0.000915470 -0.000080937 12 1 0.000594105 -0.000094770 -0.000445821 13 1 0.000807470 -0.001010368 0.001194838 14 16 0.003001098 0.007842142 -0.029095745 15 1 0.001225600 0.000293477 0.000500151 16 8 -0.002365159 -0.000839502 -0.003408162 17 8 0.003969850 -0.001044744 0.022836597 18 1 0.001526736 0.000686387 0.005377657 19 1 -0.000027239 -0.002002455 -0.001940732 ------------------------------------------------------------------- Cartesian Forces: Max 0.029095745 RMS 0.005395202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023085772 RMS 0.002613209 Search for a local minimum. Step number 46 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 43 44 45 46 DE= -1.15D-03 DEPred=-8.00D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D+00 6.3829D-01 Trust test= 1.44D+00 RLast= 2.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01129 0.01821 0.01899 0.02085 Eigenvalues --- 0.02126 0.02140 0.02188 0.02215 0.02243 Eigenvalues --- 0.02791 0.03702 0.05051 0.05756 0.07382 Eigenvalues --- 0.08125 0.08452 0.09290 0.10159 0.12232 Eigenvalues --- 0.14441 0.16000 0.16014 0.16047 0.16228 Eigenvalues --- 0.19888 0.22004 0.22567 0.23291 0.24519 Eigenvalues --- 0.25224 0.26529 0.28194 0.33062 0.33598 Eigenvalues --- 0.33648 0.33715 0.33994 0.36411 0.38552 Eigenvalues --- 0.38844 0.41806 0.43398 0.44831 0.46457 Eigenvalues --- 0.48770 0.52556 0.53779 0.66993 1.16367 Eigenvalues --- 1.75346 RFO step: Lambda=-6.66769660D-04 EMin= 6.38188256D-03 Quartic linear search produced a step of 0.81644. Iteration 1 RMS(Cart)= 0.02799688 RMS(Int)= 0.00056988 Iteration 2 RMS(Cart)= 0.00059507 RMS(Int)= 0.00012003 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69575 -0.00167 -0.00354 0.00030 -0.00326 2.69249 R2 2.62614 0.00016 0.00329 0.00062 0.00390 2.63004 R3 2.82121 -0.00006 0.00474 -0.00167 0.00315 2.82436 R4 2.62692 -0.00015 0.00345 0.00049 0.00391 2.63083 R5 2.81173 0.00174 -0.00454 0.00210 -0.00251 2.80922 R6 2.65189 0.00177 -0.00429 0.00068 -0.00360 2.64829 R7 2.05797 -0.00035 -0.00099 -0.00069 -0.00168 2.05629 R8 2.63426 0.00035 0.00365 0.00035 0.00403 2.63829 R9 2.05518 0.00099 -0.00006 0.00110 0.00104 2.05622 R10 2.65341 0.00066 -0.00333 0.00023 -0.00308 2.65034 R11 2.05567 0.00081 -0.00028 0.00092 0.00064 2.05631 R12 2.05962 -0.00069 -0.00039 -0.00125 -0.00164 2.05799 R13 2.09964 -0.00128 0.00706 -0.00081 0.00624 2.10588 R14 3.38407 -0.00294 -0.03458 0.00330 -0.03130 3.35277 R15 2.08940 -0.00056 0.00266 0.00027 0.00293 2.09233 R16 3.42660 -0.00980 0.00428 -0.00764 -0.00335 3.42325 R17 2.06957 0.00255 0.00162 0.00302 0.00464 2.07422 R18 2.09174 0.00222 -0.00151 0.00213 0.00062 2.09236 R19 2.72794 0.00286 0.00341 0.00196 0.00537 2.73331 R20 2.67978 0.02309 0.00572 0.00920 0.01492 2.69470 A1 2.09229 0.00140 0.00197 0.00162 0.00358 2.09587 A2 1.99432 -0.00138 0.00171 -0.00084 0.00069 1.99501 A3 2.19635 -0.00003 -0.00344 -0.00077 -0.00411 2.19224 A4 2.09955 -0.00026 -0.00168 -0.00040 -0.00201 2.09754 A5 1.98958 -0.00061 -0.00208 -0.00135 -0.00374 1.98583 A6 2.19406 0.00087 0.00379 0.00175 0.00575 2.19980 A7 2.08197 -0.00020 0.00037 -0.00077 -0.00046 2.08151 A8 2.10774 -0.00041 -0.00332 -0.00056 -0.00386 2.10388 A9 2.09347 0.00061 0.00296 0.00134 0.00432 2.09779 A10 2.10309 0.00001 0.00083 0.00076 0.00159 2.10468 A11 2.08184 0.00040 0.00191 0.00051 0.00243 2.08427 A12 2.09825 -0.00041 -0.00274 -0.00127 -0.00402 2.09423 A13 2.10433 -0.00030 -0.00047 0.00043 -0.00003 2.10430 A14 2.09827 -0.00024 -0.00192 -0.00135 -0.00327 2.09500 A15 2.08056 0.00054 0.00239 0.00092 0.00331 2.08387 A16 2.08476 -0.00064 -0.00109 -0.00153 -0.00264 2.08212 A17 2.10465 0.00019 -0.00062 0.00037 -0.00024 2.10441 A18 2.09378 0.00044 0.00172 0.00115 0.00288 2.09666 A19 1.93475 0.00010 -0.01580 0.00110 -0.01463 1.92012 A20 1.78864 0.00068 0.00739 0.00450 0.01168 1.80032 A21 1.97780 -0.00004 -0.00370 -0.00022 -0.00408 1.97372 A22 1.96688 -0.00187 0.00327 -0.00733 -0.00394 1.96293 A23 1.80979 0.00055 0.00130 0.00025 0.00139 1.81118 A24 1.99132 0.00050 0.00666 0.00141 0.00812 1.99944 A25 1.78644 0.00122 0.00462 0.00507 0.00941 1.79585 A26 2.01992 -0.00087 0.00456 -0.00706 -0.00222 2.01770 A27 1.91870 0.00043 0.00959 -0.00243 0.00708 1.92578 A28 2.01894 -0.00132 -0.00668 -0.00548 -0.01222 2.00672 A29 1.94086 -0.00120 0.00092 -0.00370 -0.00275 1.93811 A30 1.78261 0.00165 -0.01180 0.01284 0.00093 1.78354 A31 1.64819 0.00141 0.00765 -0.00087 0.00631 1.65450 A32 1.92523 -0.00067 0.00489 -0.00998 -0.00481 1.92042 A33 1.95040 -0.00287 0.01297 0.00462 0.01706 1.96746 A34 1.90472 0.00016 -0.01931 0.00132 -0.01796 1.88676 A35 1.92838 0.00002 0.01624 0.00100 0.01691 1.94529 A36 2.06221 0.00186 -0.01710 0.00306 -0.01394 2.04827 D1 -0.03076 0.00044 -0.00343 0.00442 0.00096 -0.02979 D2 3.10880 -0.00003 0.00223 0.00513 0.00734 3.11614 D3 3.13245 0.00077 -0.01225 0.00393 -0.00842 3.12403 D4 -0.01118 0.00030 -0.00660 0.00465 -0.00205 -0.01323 D5 0.02308 -0.00011 0.00024 -0.00240 -0.00216 0.02092 D6 -3.11617 -0.00014 -0.00184 -0.00216 -0.00399 -3.12016 D7 3.14037 -0.00050 0.01028 -0.00186 0.00844 -3.13437 D8 0.00112 -0.00052 0.00821 -0.00161 0.00661 0.00773 D9 -1.69452 -0.00025 -0.01006 -0.00400 -0.01397 -1.70849 D10 0.40817 -0.00202 -0.00952 -0.00949 -0.01903 0.38913 D11 2.56220 -0.00098 0.00146 -0.00491 -0.00357 2.55863 D12 1.47019 0.00008 -0.01963 -0.00454 -0.02408 1.44612 D13 -2.71031 -0.00168 -0.01908 -0.01004 -0.02914 -2.73945 D14 -0.55627 -0.00065 -0.00811 -0.00546 -0.01368 -0.56995 D15 0.01675 -0.00047 0.00413 -0.00334 0.00082 0.01758 D16 -3.12478 -0.00048 0.00174 -0.00310 -0.00132 -3.12611 D17 -3.12255 0.00006 -0.00219 -0.00414 -0.00638 -3.12892 D18 0.01910 0.00005 -0.00459 -0.00390 -0.00852 0.01058 D19 -0.38635 0.00069 0.02427 0.00124 0.02529 -0.36106 D20 -2.59812 0.00200 0.02640 0.00883 0.03513 -2.56299 D21 1.67747 0.00014 0.03188 -0.00141 0.03037 1.70784 D22 2.75308 0.00019 0.03025 0.00200 0.03209 2.78517 D23 0.54131 0.00150 0.03238 0.00959 0.04193 0.58324 D24 -1.46629 -0.00036 0.03786 -0.00066 0.03717 -1.42912 D25 0.00441 0.00015 -0.00172 0.00028 -0.00146 0.00294 D26 -3.13954 0.00006 -0.00075 0.00010 -0.00066 -3.14020 D27 -3.13724 0.00016 0.00064 0.00004 0.00067 -3.13657 D28 0.00200 0.00007 0.00162 -0.00014 0.00148 0.00348 D29 -0.01198 0.00019 -0.00147 0.00173 0.00025 -0.01173 D30 3.12311 0.00009 -0.00135 0.00226 0.00091 3.12402 D31 3.13198 0.00028 -0.00247 0.00191 -0.00057 3.13142 D32 -0.01611 0.00019 -0.00235 0.00243 0.00009 -0.01602 D33 -0.00206 -0.00018 0.00222 -0.00062 0.00161 -0.00045 D34 3.13721 -0.00016 0.00427 -0.00086 0.00343 3.14064 D35 -3.13721 -0.00009 0.00212 -0.00113 0.00098 -3.13623 D36 0.00205 -0.00006 0.00417 -0.00138 0.00280 0.00485 D37 -0.54869 0.00118 0.02087 0.00875 0.02952 -0.51917 D38 -2.50844 0.00055 0.03750 0.01004 0.04754 -2.46091 D39 1.44336 0.00111 0.04544 0.01067 0.05623 1.49959 D40 1.53161 0.00079 0.00815 0.00921 0.01722 1.54883 D41 -0.42813 0.00016 0.02478 0.01049 0.03523 -0.39290 D42 -2.75952 0.00072 0.03273 0.01113 0.04392 -2.71559 D43 -2.69364 0.00050 0.01685 0.00521 0.02192 -2.67172 D44 1.62979 -0.00013 0.03348 0.00649 0.03993 1.66973 D45 -0.70159 0.00043 0.04143 0.00713 0.04863 -0.65296 D46 0.54456 -0.00127 -0.02299 -0.00675 -0.02986 0.51470 D47 2.52181 -0.00138 -0.01894 -0.01762 -0.03668 2.48513 D48 -1.46601 0.00124 -0.04443 -0.01170 -0.05634 -1.52235 D49 2.75697 -0.00229 -0.01784 -0.01536 -0.03329 2.72368 D50 -1.54897 -0.00240 -0.01378 -0.02623 -0.04011 -1.58908 D51 0.74639 0.00022 -0.03927 -0.02031 -0.05977 0.68662 D52 -1.50348 -0.00190 -0.03702 -0.00507 -0.04206 -1.54554 D53 0.47376 -0.00201 -0.03296 -0.01594 -0.04888 0.42488 D54 2.76913 0.00061 -0.05845 -0.01001 -0.06854 2.70059 Item Value Threshold Converged? Maximum Force 0.023086 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.169192 0.001800 NO RMS Displacement 0.027974 0.001200 NO Predicted change in Energy=-6.331931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993468 -1.401893 0.041579 2 6 0 -2.614462 -1.410868 -0.316661 3 6 0 -1.894627 -0.219992 -0.359145 4 6 0 -2.536146 0.980479 -0.025537 5 6 0 -3.880993 0.987024 0.349306 6 6 0 -4.617298 -0.206116 0.384998 7 6 0 -4.642871 -2.747883 0.022187 8 6 0 -2.083769 -2.765067 -0.623936 9 1 0 -0.844948 -0.218247 -0.645888 10 1 0 -1.976335 1.912923 -0.059135 11 1 0 -4.365752 1.922193 0.622335 12 1 0 -5.665728 -0.192882 0.679317 13 1 0 -5.190616 -2.893305 -0.937336 14 16 0 -3.271556 -3.860224 0.195423 15 1 0 -5.428416 -2.862079 0.794070 16 8 0 -3.466170 -5.021284 -0.644911 17 8 0 -2.916517 -4.089140 1.557388 18 1 0 -1.033586 -2.935498 -0.354019 19 1 0 -2.074637 -2.935729 -1.717896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424807 0.000000 3 C 2.441844 1.392176 0.000000 4 C 2.793561 2.410275 1.401417 0.000000 5 C 2.411280 2.792401 2.429905 1.396124 0.000000 6 C 1.391755 2.440309 2.822566 2.430583 1.402498 7 C 1.494587 2.452931 3.753464 4.282668 3.825832 8 C 2.438873 1.486575 2.565794 3.819927 4.272634 9 H 3.433191 2.159147 1.088141 2.163776 3.414770 10 H 3.881619 3.394276 2.155459 1.088104 2.156811 11 H 3.394911 3.880467 3.414486 2.157318 1.088153 12 H 2.159832 3.433030 3.911565 3.415828 2.164801 13 H 2.148429 3.036350 4.283042 4.783699 4.292727 14 S 2.566752 2.587150 3.931256 4.901230 4.887833 15 H 2.181161 3.355306 4.560504 4.878753 4.172281 16 O 3.721465 3.724011 5.060021 6.104893 6.104122 17 O 3.267842 3.282748 4.437079 5.324600 5.306328 18 H 3.356984 2.196601 2.848752 4.207191 4.897813 19 H 3.021642 2.140110 3.042012 4.291125 4.787927 6 7 8 9 10 6 C 0.000000 7 C 2.567658 0.000000 8 C 3.739645 2.639464 0.000000 9 H 3.910690 4.611898 2.832217 0.000000 10 H 3.415005 5.370301 4.713187 2.483183 0.000000 11 H 2.156224 4.716628 5.360134 4.311140 2.484713 12 H 1.089039 2.829503 4.598373 4.999673 4.311769 13 H 3.049302 1.114386 3.125245 5.111330 5.848304 14 S 3.898649 1.774209 1.811506 4.456482 5.922130 15 H 2.807026 1.107215 3.634118 5.483750 5.953610 16 O 5.056842 2.645373 2.646126 5.471743 7.116598 17 O 4.398298 2.671350 2.684178 4.912193 6.286640 18 H 4.564938 3.633685 1.097628 2.739384 4.948021 19 H 4.282299 3.107894 1.107230 3.169550 5.125483 11 12 13 14 15 11 H 0.000000 12 H 2.483290 0.000000 13 H 5.128547 3.183014 0.000000 14 S 5.900497 4.406315 2.429169 0.000000 15 H 4.903877 2.682182 1.747939 2.450860 0.000000 16 O 7.115267 5.468556 2.754546 1.446408 3.253190 17 O 6.253857 4.848711 3.581227 1.425974 2.897925 18 H 5.971076 5.481466 4.197968 2.483046 4.542910 19 H 5.858780 5.115250 3.212538 2.438873 4.190852 16 17 18 19 16 O 0.000000 17 O 2.453799 0.000000 18 H 3.217544 2.920582 0.000000 19 H 2.727123 3.573039 1.715794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676288 0.702668 0.209223 2 6 0 -0.686246 -0.721947 0.188046 3 6 0 -1.885239 -1.411159 0.028186 4 6 0 -3.074883 -0.688022 -0.132404 5 6 0 -3.062678 0.708044 -0.136294 6 6 0 -1.861320 1.411298 0.034510 7 6 0 0.676344 1.305466 0.411240 8 6 0 0.658602 -1.333316 0.353934 9 1 0 -1.901553 -2.499175 0.025549 10 1 0 -4.013645 -1.224082 -0.256238 11 1 0 -3.989428 1.260417 -0.278052 12 1 0 -1.859912 2.500324 0.029394 13 1 0 0.816906 1.576559 1.482970 14 16 0 1.775664 0.014694 -0.111465 15 1 0 0.807682 2.266269 -0.123114 16 8 0 2.929259 -0.036564 0.759561 17 8 0 2.015994 0.031277 -1.516943 18 1 0 0.820683 -2.276213 -0.184083 19 1 0 0.816870 -1.635090 1.407425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5201939 0.6898807 0.6150870 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8704719731 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002526 0.003312 0.000328 Ang= -0.48 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) = -0.959344818263E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9972 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 0.001201222 0.001822838 -0.000322388 2 6 -0.001997109 0.001560794 -0.000242309 3 6 0.000369937 -0.002577897 -0.000137201 4 6 -0.001794462 0.001047403 0.000392928 5 6 0.001228317 0.000204684 -0.000042409 6 6 -0.000951642 -0.001647693 -0.000551762 7 6 -0.003609878 0.003776912 0.003852747 8 6 -0.005490894 -0.005462827 0.003324917 9 1 0.000177786 -0.000254352 0.000180766 10 1 0.000296863 0.000747266 0.000205872 11 1 -0.000186446 0.000670909 -0.000115896 12 1 0.000282083 -0.000065077 -0.000264493 13 1 0.000452311 -0.001375625 0.001867774 14 16 0.008313595 0.000540214 -0.024257990 15 1 0.001392524 0.000104248 0.000160894 16 8 -0.002710371 -0.000006255 -0.002535523 17 8 0.002209288 0.001352252 0.015691092 18 1 0.000941272 0.001163432 0.004585216 19 1 -0.000124396 -0.001601225 -0.001792234 ------------------------------------------------------------------- Cartesian Forces: Max 0.024257990 RMS 0.004400817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015319731 RMS 0.002047032 Search for a local minimum. Step number 47 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 45 46 47 DE= -8.97D-04 DEPred=-6.33D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D+00 6.5603D-01 Trust test= 1.42D+00 RLast= 2.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00943 0.01778 0.01891 0.02085 Eigenvalues --- 0.02126 0.02140 0.02188 0.02217 0.02243 Eigenvalues --- 0.02799 0.03658 0.05073 0.05649 0.07394 Eigenvalues --- 0.08143 0.09149 0.09423 0.10262 0.12274 Eigenvalues --- 0.14592 0.15998 0.16014 0.16048 0.16205 Eigenvalues --- 0.20351 0.22013 0.22543 0.23444 0.24537 Eigenvalues --- 0.25362 0.25968 0.27417 0.33068 0.33619 Eigenvalues --- 0.33650 0.33715 0.33991 0.36605 0.38515 Eigenvalues --- 0.40180 0.41879 0.43554 0.44872 0.46524 Eigenvalues --- 0.48811 0.52800 0.55474 0.67614 0.98745 Eigenvalues --- 1.60508 RFO step: Lambda=-5.17710808D-04 EMin= 6.29296054D-03 Quartic linear search produced a step of 0.77584. Iteration 1 RMS(Cart)= 0.02580063 RMS(Int)= 0.00045700 Iteration 2 RMS(Cart)= 0.00049623 RMS(Int)= 0.00008616 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69249 -0.00110 -0.00253 0.00067 -0.00188 2.69062 R2 2.63004 -0.00087 0.00303 -0.00059 0.00243 2.63247 R3 2.82436 -0.00023 0.00245 -0.00206 0.00042 2.82478 R4 2.63083 -0.00104 0.00304 -0.00042 0.00259 2.63342 R5 2.80922 0.00201 -0.00195 0.00267 0.00070 2.80992 R6 2.64829 0.00211 -0.00279 0.00099 -0.00179 2.64651 R7 2.05629 0.00012 -0.00131 -0.00013 -0.00144 2.05485 R8 2.63829 -0.00061 0.00313 -0.00096 0.00220 2.64049 R9 2.05622 0.00079 0.00081 0.00062 0.00143 2.05764 R10 2.65034 0.00094 -0.00239 0.00038 -0.00199 2.64835 R11 2.05631 0.00063 0.00050 0.00058 0.00107 2.05738 R12 2.05799 -0.00034 -0.00127 -0.00072 -0.00199 2.05599 R13 2.10588 -0.00165 0.00484 -0.00201 0.00283 2.10872 R14 3.35277 0.00236 -0.02428 0.00795 -0.01635 3.33642 R15 2.09233 -0.00089 0.00228 -0.00056 0.00171 2.09405 R16 3.42325 -0.00917 -0.00260 -0.00571 -0.00831 3.41495 R17 2.07422 0.00185 0.00360 0.00146 0.00506 2.07928 R18 2.09236 0.00202 0.00048 0.00136 0.00184 2.09420 R19 2.73331 0.00184 0.00417 0.00015 0.00432 2.73763 R20 2.69470 0.01532 0.01158 0.00609 0.01767 2.71237 A1 2.09587 0.00101 0.00277 0.00069 0.00347 2.09935 A2 1.99501 -0.00107 0.00053 -0.00048 -0.00013 1.99487 A3 2.19224 0.00006 -0.00319 -0.00022 -0.00328 2.18895 A4 2.09754 -0.00019 -0.00156 -0.00020 -0.00172 2.09582 A5 1.98583 0.00072 -0.00290 0.00085 -0.00230 1.98353 A6 2.19980 -0.00053 0.00446 -0.00064 0.00399 2.20380 A7 2.08151 -0.00004 -0.00036 -0.00039 -0.00079 2.08071 A8 2.10388 -0.00021 -0.00300 0.00022 -0.00275 2.10113 A9 2.09779 0.00025 0.00335 0.00017 0.00354 2.10134 A10 2.10468 -0.00020 0.00123 0.00024 0.00148 2.10616 A11 2.08427 0.00030 0.00188 0.00004 0.00192 2.08619 A12 2.09423 -0.00010 -0.00312 -0.00028 -0.00340 2.09083 A13 2.10430 -0.00030 -0.00002 0.00040 0.00039 2.10470 A14 2.09500 -0.00005 -0.00254 -0.00052 -0.00307 2.09193 A15 2.08387 0.00034 0.00257 0.00012 0.00268 2.08655 A16 2.08212 -0.00028 -0.00205 -0.00067 -0.00275 2.07937 A17 2.10441 0.00005 -0.00019 0.00028 0.00011 2.10452 A18 2.09666 0.00023 0.00223 0.00039 0.00264 2.09930 A19 1.92012 0.00108 -0.01135 0.00471 -0.00655 1.91356 A20 1.80032 -0.00041 0.00907 0.00206 0.01087 1.81119 A21 1.97372 0.00006 -0.00317 0.00025 -0.00301 1.97071 A22 1.96293 -0.00181 -0.00306 -0.00600 -0.00894 1.95399 A23 1.81118 0.00014 0.00108 -0.00079 0.00023 1.81141 A24 1.99944 0.00093 0.00630 -0.00013 0.00622 2.00565 A25 1.79585 0.00063 0.00730 0.00246 0.00949 1.80534 A26 2.01770 -0.00091 -0.00173 -0.00812 -0.00967 2.00803 A27 1.92578 0.00040 0.00549 -0.00345 0.00206 1.92784 A28 2.00672 -0.00062 -0.00948 -0.00243 -0.01188 1.99485 A29 1.93811 -0.00098 -0.00213 -0.00327 -0.00537 1.93274 A30 1.78354 0.00140 0.00072 0.01410 0.01476 1.79830 A31 1.65450 0.00165 0.00490 0.00011 0.00455 1.65905 A32 1.92042 -0.00047 -0.00373 -0.00795 -0.01154 1.90888 A33 1.96746 -0.00395 0.01324 0.00000 0.01299 1.98046 A34 1.88676 0.00107 -0.01394 0.00138 -0.01249 1.87427 A35 1.94529 -0.00121 0.01312 -0.00327 0.00965 1.95494 A36 2.04827 0.00276 -0.01081 0.00796 -0.00275 2.04552 D1 -0.02979 0.00023 0.00075 0.00319 0.00394 -0.02585 D2 3.11614 -0.00042 0.00569 0.00200 0.00768 3.12382 D3 3.12403 0.00071 -0.00654 0.00379 -0.00279 3.12124 D4 -0.01323 0.00006 -0.00159 0.00260 0.00095 -0.01228 D5 0.02092 0.00007 -0.00167 -0.00134 -0.00302 0.01790 D6 -3.12016 0.00000 -0.00310 -0.00095 -0.00405 -3.12421 D7 -3.13437 -0.00048 0.00655 -0.00201 0.00454 -3.12983 D8 0.00773 -0.00055 0.00513 -0.00163 0.00350 0.01123 D9 -1.70849 -0.00056 -0.01084 -0.00369 -0.01448 -1.72297 D10 0.38913 -0.00238 -0.01477 -0.00728 -0.02208 0.36706 D11 2.55863 -0.00147 -0.00277 -0.00591 -0.00876 2.54988 D12 1.44612 -0.00005 -0.01868 -0.00306 -0.02167 1.42445 D13 -2.73945 -0.00187 -0.02261 -0.00665 -0.02927 -2.76872 D14 -0.56995 -0.00096 -0.01061 -0.00528 -0.01594 -0.58589 D15 0.01758 -0.00037 0.00064 -0.00277 -0.00212 0.01545 D16 -3.12611 -0.00042 -0.00103 -0.00206 -0.00307 -3.12918 D17 -3.12892 0.00037 -0.00495 -0.00142 -0.00640 -3.13532 D18 0.01058 0.00032 -0.00661 -0.00071 -0.00734 0.00324 D19 -0.36106 0.00083 0.01962 0.00172 0.02126 -0.33980 D20 -2.56299 0.00172 0.02726 0.00810 0.03532 -2.52767 D21 1.70784 0.00022 0.02356 -0.00233 0.02120 1.72903 D22 2.78517 0.00013 0.02490 0.00045 0.02529 2.81046 D23 0.58324 0.00102 0.03253 0.00683 0.03936 0.62259 D24 -1.42912 -0.00048 0.02884 -0.00360 0.02523 -1.40389 D25 0.00294 0.00020 -0.00114 0.00054 -0.00060 0.00234 D26 -3.14020 0.00004 -0.00051 0.00026 -0.00025 -3.14045 D27 -3.13657 0.00025 0.00052 -0.00017 0.00035 -3.13622 D28 0.00348 0.00009 0.00115 -0.00045 0.00070 0.00418 D29 -0.01173 0.00011 0.00020 0.00131 0.00150 -0.01022 D30 3.12402 0.00003 0.00070 0.00169 0.00239 3.12641 D31 3.13142 0.00027 -0.00044 0.00159 0.00115 3.13257 D32 -0.01602 0.00019 0.00007 0.00197 0.00203 -0.01399 D33 -0.00045 -0.00023 0.00125 -0.00088 0.00036 -0.00009 D34 3.14064 -0.00016 0.00266 -0.00127 0.00139 -3.14116 D35 -3.13623 -0.00015 0.00076 -0.00126 -0.00050 -3.13673 D36 0.00485 -0.00008 0.00217 -0.00164 0.00053 0.00538 D37 -0.51917 0.00160 0.02290 0.00683 0.02972 -0.48945 D38 -2.46091 -0.00016 0.03688 0.00712 0.04403 -2.41687 D39 1.49959 -0.00009 0.04362 0.00321 0.04694 1.54653 D40 1.54883 0.00176 0.01336 0.01071 0.02398 1.57282 D41 -0.39290 0.00000 0.02733 0.01100 0.03830 -0.35460 D42 -2.71559 0.00007 0.03408 0.00709 0.04121 -2.67439 D43 -2.67172 0.00127 0.01701 0.00515 0.02207 -2.64966 D44 1.66973 -0.00049 0.03098 0.00544 0.03638 1.70611 D45 -0.65296 -0.00042 0.03773 0.00153 0.03929 -0.61368 D46 0.51470 -0.00190 -0.02316 -0.00615 -0.02939 0.48531 D47 2.48513 -0.00151 -0.02846 -0.01435 -0.04287 2.44226 D48 -1.52235 0.00206 -0.04371 -0.00525 -0.04908 -1.57144 D49 2.72368 -0.00297 -0.02583 -0.01616 -0.04204 2.68164 D50 -1.58908 -0.00259 -0.03112 -0.02435 -0.05552 -1.64460 D51 0.68662 0.00099 -0.04637 -0.01526 -0.06173 0.62489 D52 -1.54554 -0.00226 -0.03263 -0.00198 -0.03458 -1.58012 D53 0.42488 -0.00188 -0.03792 -0.01017 -0.04805 0.37683 D54 2.70059 0.00170 -0.05318 -0.00107 -0.05427 2.64631 Item Value Threshold Converged? Maximum Force 0.015320 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.145064 0.001800 NO RMS Displacement 0.025761 0.001200 NO Predicted change in Energy=-4.701500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986839 -1.399684 0.053702 2 6 0 -2.609718 -1.408843 -0.307816 3 6 0 -1.893831 -0.214464 -0.362032 4 6 0 -2.540313 0.985235 -0.039384 5 6 0 -3.886237 0.991148 0.335944 6 6 0 -4.618269 -0.202917 0.384775 7 6 0 -4.634257 -2.746984 0.044109 8 6 0 -2.081126 -2.765650 -0.608927 9 1 0 -0.844923 -0.214433 -0.648714 10 1 0 -1.986115 1.921578 -0.081079 11 1 0 -4.371829 1.929752 0.597732 12 1 0 -5.666131 -0.192436 0.677319 13 1 0 -5.195399 -2.886650 -0.910255 14 16 0 -3.276259 -3.866897 0.181367 15 1 0 -5.411546 -2.857711 0.826091 16 8 0 -3.486724 -4.988935 -0.710511 17 8 0 -2.916744 -4.165905 1.538387 18 1 0 -1.037611 -2.937142 -0.305048 19 1 0 -2.054025 -2.936648 -1.703521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423813 0.000000 3 C 2.440956 1.393548 0.000000 4 C 2.790868 2.410080 1.400471 0.000000 5 C 2.409535 2.793543 2.431122 1.397289 0.000000 6 C 1.393041 2.442993 2.824963 2.430950 1.401445 7 C 1.494811 2.452189 3.753471 4.280308 3.823393 8 C 2.436531 1.486944 2.569939 3.821567 4.273726 9 H 3.430721 2.158085 1.087379 2.164448 3.416514 10 H 3.879671 3.395880 2.156416 1.088858 2.156402 11 H 3.395486 3.882173 3.414569 2.156961 1.088719 12 H 2.160177 3.433919 3.912926 3.416331 2.164586 13 H 2.144970 3.038518 4.282695 4.774871 4.278345 14 S 2.570673 2.593377 3.942924 4.912589 4.898629 15 H 2.179958 3.351895 4.557709 4.874553 4.168996 16 O 3.703628 3.707878 5.045227 6.085788 6.084083 17 O 3.316831 3.332284 4.502425 5.400491 5.383398 18 H 3.345210 2.192539 2.854704 4.208769 4.894589 19 H 3.030819 2.142656 3.039003 4.288006 4.789990 6 7 8 9 10 6 C 0.000000 7 C 2.566824 0.000000 8 C 3.740606 2.635390 0.000000 9 H 3.912336 4.610084 2.835223 0.000000 10 H 3.414489 5.368781 4.717813 2.487383 0.000000 11 H 2.157397 4.716697 5.361916 4.311638 2.480420 12 H 1.087983 2.826913 4.596533 5.000290 4.311235 13 H 3.035227 1.115884 3.131155 5.112317 5.840042 14 S 3.907315 1.765560 1.807111 4.465526 5.936311 15 H 2.805705 1.108122 3.627595 5.478687 5.949634 16 O 5.038453 2.629187 2.632303 5.456996 7.099522 17 O 4.464446 2.682545 2.696280 4.968902 6.367589 18 H 4.557736 3.618554 1.100307 2.751069 4.955501 19 H 4.290642 3.122144 1.108202 3.159905 5.122431 11 12 13 14 15 11 H 0.000000 12 H 2.487013 0.000000 13 H 5.113708 3.162399 0.000000 14 S 5.913946 4.411249 2.415703 0.000000 15 H 4.904382 2.681536 1.749987 2.448177 0.000000 16 O 7.096699 5.448145 2.716445 1.448693 3.257022 17 O 6.337123 4.908056 3.581146 1.435325 2.905644 18 H 5.968139 5.470069 4.201908 2.472365 4.518528 19 H 5.860873 5.123125 3.240371 2.431465 4.204535 16 17 18 19 16 O 0.000000 17 O 2.461665 0.000000 18 H 3.220623 2.905039 0.000000 19 H 2.692690 3.572859 1.728822 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681653 0.699857 0.188714 2 6 0 -0.691418 -0.723810 0.170784 3 6 0 -1.894095 -1.412277 0.023965 4 6 0 -3.083170 -0.687267 -0.123614 5 6 0 -3.070357 0.709959 -0.127274 6 6 0 -1.867873 1.412559 0.029030 7 6 0 0.672506 1.303307 0.379918 8 6 0 0.656268 -1.331562 0.330104 9 1 0 -1.908658 -2.499556 0.021175 10 1 0 -4.025932 -1.220008 -0.237623 11 1 0 -4.000773 1.260208 -0.257130 12 1 0 -1.863771 2.500530 0.025816 13 1 0 0.808321 1.588448 1.450173 14 16 0 1.778804 0.015886 -0.105729 15 1 0 0.799958 2.259048 -0.166206 16 8 0 2.893679 -0.033508 0.818026 17 8 0 2.088047 0.026326 -1.507306 18 1 0 0.819457 -2.258847 -0.239271 19 1 0 0.815478 -1.651137 1.379215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5200227 0.6861347 0.6122267 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6316569151 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000507 0.002881 0.000044 Ang= 0.34 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) = -0.966122792360E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9972 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 0.000787117 0.001931457 -0.000083081 2 6 -0.002628641 0.001755724 -0.000232302 3 6 -0.000133438 -0.003737231 0.000061519 4 6 -0.002016739 0.001568163 0.000573416 5 6 0.001724880 0.000730804 -0.000123148 6 6 0.000164437 -0.002284609 -0.000804560 7 6 -0.006204101 0.005798494 0.004137271 8 6 -0.002949415 -0.004400174 0.004844288 9 1 0.000523147 0.000009415 0.000006612 10 1 0.000294770 0.000362529 0.000123323 11 1 -0.000243829 0.000339373 -0.000124713 12 1 -0.000127310 -0.000018576 -0.000085559 13 1 -0.000045216 -0.001355157 0.001924574 14 16 0.010790974 -0.004475759 -0.018340695 15 1 0.001541848 -0.000066217 0.000016121 16 8 -0.002398096 0.000248618 -0.000885615 17 8 0.000033925 0.003565318 0.007224359 18 1 0.000370431 0.001283282 0.003065561 19 1 0.000515254 -0.001255454 -0.001297371 ------------------------------------------------------------------- Cartesian Forces: Max 0.018340695 RMS 0.003634955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007547017 RMS 0.001605942 Search for a local minimum. Step number 48 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 46 47 48 DE= -6.78D-04 DEPred=-4.70D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D+00 6.1659D-01 Trust test= 1.44D+00 RLast= 2.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00777 0.01751 0.01887 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02216 0.02243 Eigenvalues --- 0.02798 0.03635 0.05031 0.05677 0.07345 Eigenvalues --- 0.08100 0.09186 0.09546 0.10348 0.12303 Eigenvalues --- 0.14851 0.16000 0.16015 0.16049 0.16249 Eigenvalues --- 0.20594 0.22027 0.22312 0.23163 0.24434 Eigenvalues --- 0.25226 0.26088 0.27150 0.33078 0.33629 Eigenvalues --- 0.33653 0.33718 0.33994 0.36398 0.38132 Eigenvalues --- 0.40356 0.42447 0.43707 0.44945 0.46547 Eigenvalues --- 0.48736 0.51800 0.52905 0.68365 0.94597 Eigenvalues --- 1.55612 RFO step: Lambda=-4.06953509D-04 EMin= 6.28633471D-03 Quartic linear search produced a step of 0.81915. Iteration 1 RMS(Cart)= 0.02425699 RMS(Int)= 0.00037321 Iteration 2 RMS(Cart)= 0.00042275 RMS(Int)= 0.00007507 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69062 -0.00082 -0.00154 0.00141 -0.00014 2.69047 R2 2.63247 -0.00144 0.00199 -0.00095 0.00102 2.63348 R3 2.82478 -0.00017 0.00035 -0.00218 -0.00184 2.82294 R4 2.63342 -0.00172 0.00212 -0.00074 0.00137 2.63479 R5 2.80992 0.00170 0.00057 0.00144 0.00203 2.81195 R6 2.64651 0.00202 -0.00146 0.00158 0.00014 2.64665 R7 2.05485 0.00050 -0.00118 0.00046 -0.00072 2.05413 R8 2.64049 -0.00111 0.00180 -0.00110 0.00074 2.64124 R9 2.05764 0.00046 0.00117 0.00032 0.00148 2.05913 R10 2.64835 0.00115 -0.00163 0.00135 -0.00026 2.64809 R11 2.05738 0.00037 0.00088 0.00032 0.00119 2.05857 R12 2.05599 0.00010 -0.00163 -0.00007 -0.00170 2.05429 R13 2.10872 -0.00145 0.00232 -0.00237 -0.00005 2.10867 R14 3.33642 0.00528 -0.01339 0.00810 -0.00531 3.33111 R15 2.09405 -0.00106 0.00140 0.00034 0.00174 2.09579 R16 3.41495 -0.00755 -0.00680 -0.00232 -0.00913 3.40582 R17 2.07928 0.00100 0.00415 0.00024 0.00438 2.08366 R18 2.09420 0.00149 0.00150 0.00072 0.00222 2.09642 R19 2.73763 0.00070 0.00354 0.00005 0.00358 2.74122 R20 2.71237 0.00610 0.01448 0.00198 0.01645 2.72882 A1 2.09935 0.00050 0.00285 -0.00068 0.00219 2.10154 A2 1.99487 -0.00060 -0.00011 0.00028 -0.00005 1.99482 A3 2.18895 0.00010 -0.00269 0.00038 -0.00213 2.18682 A4 2.09582 0.00000 -0.00141 0.00049 -0.00089 2.09493 A5 1.98353 0.00180 -0.00188 0.00159 -0.00049 1.98304 A6 2.20380 -0.00179 0.00327 -0.00208 0.00136 2.20516 A7 2.08071 0.00019 -0.00065 -0.00002 -0.00071 2.08000 A8 2.10113 -0.00007 -0.00225 0.00067 -0.00156 2.09957 A9 2.10134 -0.00012 0.00290 -0.00065 0.00227 2.10361 A10 2.10616 -0.00041 0.00121 -0.00040 0.00082 2.10699 A11 2.08619 0.00018 0.00157 -0.00023 0.00134 2.08753 A12 2.09083 0.00023 -0.00279 0.00064 -0.00216 2.08867 A13 2.10470 -0.00037 0.00032 0.00027 0.00060 2.10529 A14 2.09193 0.00020 -0.00251 0.00024 -0.00228 2.08965 A15 2.08655 0.00016 0.00220 -0.00050 0.00169 2.08824 A16 2.07937 0.00010 -0.00225 0.00038 -0.00191 2.07746 A17 2.10452 -0.00008 0.00009 0.00005 0.00016 2.10468 A18 2.09930 -0.00001 0.00216 -0.00043 0.00175 2.10105 A19 1.91356 0.00160 -0.00537 0.00708 0.00183 1.91540 A20 1.81119 -0.00142 0.00890 0.00126 0.00985 1.82104 A21 1.97071 0.00032 -0.00247 -0.00167 -0.00411 1.96659 A22 1.95399 -0.00142 -0.00733 -0.00192 -0.00917 1.94482 A23 1.81141 -0.00016 0.00018 -0.00234 -0.00221 1.80920 A24 2.00565 0.00117 0.00509 -0.00191 0.00327 2.00892 A25 1.80534 -0.00020 0.00778 0.00080 0.00831 1.81365 A26 2.00803 -0.00074 -0.00792 -0.00576 -0.01359 1.99443 A27 1.92784 0.00062 0.00169 -0.00336 -0.00157 1.92627 A28 1.99485 0.00023 -0.00973 0.00012 -0.00955 1.98530 A29 1.93274 -0.00058 -0.00440 -0.00221 -0.00656 1.92618 A30 1.79830 0.00067 0.01209 0.00991 0.02200 1.82030 A31 1.65905 0.00204 0.00373 0.00071 0.00401 1.66306 A32 1.90888 0.00009 -0.00945 -0.00574 -0.01511 1.89377 A33 1.98046 -0.00464 0.01064 -0.00181 0.00884 1.98930 A34 1.87427 0.00179 -0.01023 0.00480 -0.00535 1.86892 A35 1.95494 -0.00194 0.00790 -0.00723 0.00062 1.95556 A36 2.04552 0.00272 -0.00225 0.00789 0.00567 2.05119 D1 -0.02585 0.00008 0.00323 0.00197 0.00521 -0.02064 D2 3.12382 -0.00074 0.00629 0.00181 0.00809 3.13191 D3 3.12124 0.00070 -0.00229 0.00592 0.00363 3.12487 D4 -0.01228 -0.00012 0.00078 0.00576 0.00651 -0.00577 D5 0.01790 0.00020 -0.00247 -0.00066 -0.00314 0.01477 D6 -3.12421 0.00011 -0.00332 0.00034 -0.00299 -3.12720 D7 -3.12983 -0.00049 0.00372 -0.00508 -0.00137 -3.13120 D8 0.01123 -0.00058 0.00287 -0.00408 -0.00122 0.01002 D9 -1.72297 -0.00085 -0.01186 -0.01127 -0.02312 -1.74608 D10 0.36706 -0.00251 -0.01808 -0.00938 -0.02750 0.33956 D11 2.54988 -0.00185 -0.00717 -0.01188 -0.01911 2.53077 D12 1.42445 -0.00020 -0.01775 -0.00708 -0.02480 1.39965 D13 -2.76872 -0.00186 -0.02397 -0.00519 -0.02918 -2.79789 D14 -0.58589 -0.00120 -0.01306 -0.00769 -0.02079 -0.60669 D15 0.01545 -0.00031 -0.00174 -0.00173 -0.00347 0.01198 D16 -3.12918 -0.00039 -0.00252 -0.00067 -0.00318 -3.13236 D17 -3.13532 0.00064 -0.00524 -0.00152 -0.00676 3.14111 D18 0.00324 0.00057 -0.00601 -0.00046 -0.00647 -0.00323 D19 -0.33980 0.00112 0.01741 -0.00037 0.01706 -0.32274 D20 -2.52767 0.00144 0.02893 0.00249 0.03144 -2.49623 D21 1.72903 0.00062 0.01736 -0.00411 0.01325 1.74228 D22 2.81046 0.00023 0.02072 -0.00056 0.02017 2.83063 D23 0.62259 0.00055 0.03224 0.00229 0.03454 0.65714 D24 -1.40389 -0.00027 0.02067 -0.00430 0.01636 -1.38753 D25 0.00234 0.00024 -0.00049 0.00022 -0.00027 0.00207 D26 -3.14045 0.00004 -0.00021 0.00018 -0.00003 -3.14048 D27 -3.13622 0.00032 0.00029 -0.00084 -0.00055 -3.13676 D28 0.00418 0.00011 0.00057 -0.00089 -0.00031 0.00387 D29 -0.01022 0.00005 0.00123 0.00110 0.00233 -0.00789 D30 3.12641 -0.00003 0.00196 0.00111 0.00306 3.12947 D31 3.13257 0.00025 0.00094 0.00115 0.00209 3.13466 D32 -0.01399 0.00017 0.00167 0.00116 0.00282 -0.01116 D33 -0.00009 -0.00026 0.00030 -0.00087 -0.00058 -0.00067 D34 -3.14116 -0.00017 0.00114 -0.00186 -0.00073 3.14130 D35 -3.13673 -0.00018 -0.00041 -0.00089 -0.00130 -3.13803 D36 0.00538 -0.00009 0.00043 -0.00188 -0.00145 0.00393 D37 -0.48945 0.00196 0.02435 0.00760 0.03200 -0.45745 D38 -2.41687 -0.00083 0.03607 0.00340 0.03955 -2.37733 D39 1.54653 -0.00063 0.03845 -0.00080 0.03773 1.58426 D40 1.57282 0.00233 0.01965 0.01578 0.03538 1.60819 D41 -0.35460 -0.00046 0.03137 0.01158 0.04292 -0.31168 D42 -2.67439 -0.00026 0.03375 0.00738 0.04111 -2.63328 D43 -2.64966 0.00189 0.01808 0.00994 0.02800 -2.62165 D44 1.70611 -0.00090 0.02980 0.00574 0.03555 1.74166 D45 -0.61368 -0.00070 0.03218 0.00154 0.03373 -0.57994 D46 0.48531 -0.00233 -0.02408 -0.00529 -0.02940 0.45591 D47 2.44226 -0.00108 -0.03511 -0.01011 -0.04526 2.39700 D48 -1.57144 0.00246 -0.04021 -0.00135 -0.04158 -1.61302 D49 2.68164 -0.00327 -0.03444 -0.01190 -0.04636 2.63528 D50 -1.64460 -0.00201 -0.04548 -0.01671 -0.06222 -1.70682 D51 0.62489 0.00152 -0.05057 -0.00796 -0.05854 0.56635 D52 -1.58012 -0.00267 -0.02833 -0.00075 -0.02905 -1.60917 D53 0.37683 -0.00141 -0.03936 -0.00556 -0.04491 0.33192 D54 2.64631 0.00212 -0.04446 0.00319 -0.04123 2.60508 Item Value Threshold Converged? Maximum Force 0.007547 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.118248 0.001800 NO RMS Displacement 0.024215 0.001200 NO Predicted change in Energy=-3.746098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983288 -1.397963 0.061223 2 6 0 -2.606163 -1.407838 -0.299967 3 6 0 -1.892172 -0.211805 -0.360895 4 6 0 -2.543024 0.988515 -0.049211 5 6 0 -3.890631 0.994667 0.321505 6 6 0 -4.620458 -0.200171 0.379618 7 6 0 -4.627559 -2.745721 0.064298 8 6 0 -2.077353 -2.766698 -0.596709 9 1 0 -0.842820 -0.213425 -0.644498 10 1 0 -1.992030 1.927441 -0.095549 11 1 0 -4.377809 1.936376 0.571557 12 1 0 -5.668352 -0.190835 0.668712 13 1 0 -5.208569 -2.887947 -0.877691 14 16 0 -3.277526 -3.874685 0.164978 15 1 0 -5.390978 -2.852893 0.861596 16 8 0 -3.512017 -4.957467 -0.771402 17 8 0 -2.907843 -4.228479 1.515307 18 1 0 -1.041374 -2.933814 -0.258176 19 1 0 -2.037929 -2.934848 -1.692559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423737 0.000000 3 C 2.440885 1.394271 0.000000 4 C 2.789594 2.410264 1.400544 0.000000 5 C 2.408528 2.794301 2.432095 1.397682 0.000000 6 C 1.393580 2.444929 2.827019 2.431584 1.401307 7 C 1.493837 2.451257 3.752847 4.278165 3.820958 8 C 2.436985 1.488018 2.572427 3.823380 4.275390 9 H 3.429826 2.157476 1.087001 2.165576 3.417865 10 H 3.879174 3.397503 2.157951 1.089643 2.156082 11 H 3.396160 3.883562 3.415047 2.156440 1.089351 12 H 2.160010 3.434594 3.914086 3.416717 2.164777 13 H 2.145443 3.049098 4.292703 4.776868 4.271969 14 S 2.577405 2.598506 3.951258 4.923016 4.910294 15 H 2.176928 3.345536 4.550987 4.867940 4.164908 16 O 3.685842 3.693601 5.031274 6.067554 6.063472 17 O 3.358983 3.367825 4.548120 5.458740 5.447227 18 H 3.334024 2.186073 2.853724 4.205150 4.887460 19 H 3.036806 2.143353 3.034722 4.283514 4.788533 6 7 8 9 10 6 C 0.000000 7 C 2.565015 0.000000 8 C 3.742680 2.634562 0.000000 9 H 3.914017 4.608596 2.836470 0.000000 10 H 3.414842 5.367495 4.721587 2.491050 0.000000 11 H 2.158831 4.716113 5.364313 4.312375 2.477308 12 H 1.087082 2.824184 4.596916 5.001079 4.311210 13 H 3.025035 1.115860 3.146134 5.125154 5.843443 14 S 3.918110 1.762748 1.802281 4.470779 5.948532 15 H 2.804094 1.109044 3.621352 5.469996 5.943111 16 O 5.018501 2.614316 2.624546 5.444874 7.083014 17 O 4.522179 2.694702 2.699468 5.004971 6.428757 18 H 4.548563 3.605564 1.102627 2.754848 4.956005 19 H 4.294395 3.135043 1.109377 3.151645 5.118047 11 12 13 14 15 11 H 0.000000 12 H 2.489973 0.000000 13 H 5.105347 3.142797 0.000000 14 S 5.928268 4.420469 2.406187 0.000000 15 H 4.903849 2.683411 1.749177 2.448676 0.000000 16 O 7.076596 5.426278 2.678152 1.450590 3.259817 17 O 6.407566 4.963840 3.580057 1.444031 2.912994 18 H 5.961461 5.458204 4.213243 2.462656 4.492160 19 H 5.859189 5.126908 3.274014 2.422878 4.215847 16 17 18 19 16 O 0.000000 17 O 2.474972 0.000000 18 H 3.234602 2.881858 0.000000 19 H 2.666918 3.566600 1.746591 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686333 0.700335 0.169438 2 6 0 -0.694624 -0.723338 0.158774 3 6 0 -1.898827 -1.413126 0.024316 4 6 0 -3.089182 -0.688187 -0.113676 5 6 0 -3.077403 0.709431 -0.119889 6 6 0 -1.874249 1.413785 0.021412 7 6 0 0.668307 1.305787 0.342429 8 6 0 0.655713 -1.328603 0.315111 9 1 0 -1.911124 -2.500058 0.024245 10 1 0 -4.034405 -1.220122 -0.218188 11 1 0 -4.011500 1.256988 -0.239599 12 1 0 -1.869634 2.500842 0.015757 13 1 0 0.808393 1.619059 1.404211 14 16 0 1.783418 0.014432 -0.100525 15 1 0 0.790879 2.249334 -0.227373 16 8 0 2.860261 -0.017366 0.870870 17 8 0 2.145247 0.005328 -1.498460 18 1 0 0.814605 -2.242442 -0.281074 19 1 0 0.813617 -1.654699 1.363655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5172136 0.6831676 0.6099947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4195880895 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003518 0.002362 -0.000125 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.971526211644E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9972 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 0.001261535 0.001913886 -0.000061245 2 6 -0.003358419 0.001830108 -0.000271385 3 6 -0.000719038 -0.004187787 0.000192574 4 6 -0.001856908 0.001617974 0.000576833 5 6 0.001791175 0.000981977 -0.000154743 6 6 0.001179675 -0.002343741 -0.000925574 7 6 -0.007558735 0.005884525 0.005233029 8 6 -0.001343192 -0.003069978 0.005773661 9 1 0.000662116 0.000207894 -0.000073986 10 1 0.000240336 -0.000066409 0.000058482 11 1 -0.000258099 -0.000018966 -0.000123609 12 1 -0.000485322 0.000048646 0.000027730 13 1 -0.000412799 -0.001018327 0.001491460 14 16 0.011299622 -0.007052468 -0.012923902 15 1 0.001741125 -0.000256675 -0.000098513 16 8 -0.001521223 0.000222451 0.001136940 17 8 -0.002222675 0.005251764 -0.000511967 18 1 -0.000004515 0.001043752 0.001339417 19 1 0.001565342 -0.000988626 -0.000685201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012923902 RMS 0.003285209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006209642 RMS 0.001536016 Search for a local minimum. Step number 49 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 47 48 49 DE= -5.40D-04 DEPred=-3.75D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D+00 5.9832D-01 Trust test= 1.44D+00 RLast= 1.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00668 0.01737 0.01885 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02215 0.02243 Eigenvalues --- 0.02803 0.03608 0.04910 0.05710 0.07324 Eigenvalues --- 0.07973 0.09030 0.09504 0.10357 0.12297 Eigenvalues --- 0.14728 0.16005 0.16014 0.16047 0.16333 Eigenvalues --- 0.19978 0.21778 0.22050 0.22899 0.24373 Eigenvalues --- 0.24953 0.26465 0.27411 0.33074 0.33623 Eigenvalues --- 0.33646 0.33726 0.33990 0.35375 0.37674 Eigenvalues --- 0.40013 0.42621 0.43657 0.45036 0.46009 Eigenvalues --- 0.46652 0.49009 0.52952 0.67569 1.03555 Eigenvalues --- 1.61453 RFO step: Lambda=-3.43670867D-04 EMin= 6.16875018D-03 Quartic linear search produced a step of 0.81528. Iteration 1 RMS(Cart)= 0.02205907 RMS(Int)= 0.00029583 Iteration 2 RMS(Cart)= 0.00034025 RMS(Int)= 0.00007992 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69047 -0.00102 -0.00012 0.00074 0.00062 2.69109 R2 2.63348 -0.00168 0.00083 -0.00107 -0.00026 2.63323 R3 2.82294 0.00011 -0.00150 -0.00157 -0.00310 2.81984 R4 2.63479 -0.00227 0.00111 -0.00093 0.00016 2.63495 R5 2.81195 0.00126 0.00165 0.00109 0.00280 2.81475 R6 2.64665 0.00146 0.00011 0.00084 0.00098 2.64762 R7 2.05413 0.00066 -0.00058 0.00043 -0.00015 2.05399 R8 2.64124 -0.00144 0.00060 -0.00141 -0.00077 2.64046 R9 2.05913 0.00006 0.00121 -0.00020 0.00101 2.06013 R10 2.64809 0.00092 -0.00021 0.00058 0.00038 2.64846 R11 2.05857 0.00007 0.00097 -0.00010 0.00087 2.05945 R12 2.05429 0.00048 -0.00139 0.00028 -0.00111 2.05318 R13 2.10867 -0.00091 -0.00004 -0.00222 -0.00226 2.10641 R14 3.33111 0.00621 -0.00433 0.00706 0.00270 3.33381 R15 2.09579 -0.00124 0.00142 -0.00027 0.00115 2.09694 R16 3.40582 -0.00581 -0.00744 -0.00103 -0.00848 3.39734 R17 2.08366 0.00025 0.00357 -0.00066 0.00291 2.08657 R18 2.09642 0.00088 0.00181 -0.00003 0.00178 2.09820 R19 2.74122 -0.00065 0.00292 -0.00138 0.00154 2.74276 R20 2.72882 -0.00233 0.01341 -0.00114 0.01227 2.74109 A1 2.10154 0.00009 0.00179 -0.00112 0.00071 2.10225 A2 1.99482 -0.00015 -0.00004 0.00088 0.00060 1.99541 A3 2.18682 0.00005 -0.00174 0.00023 -0.00131 2.18551 A4 2.09493 0.00012 -0.00073 0.00055 -0.00017 2.09475 A5 1.98304 0.00256 -0.00040 0.00216 0.00160 1.98464 A6 2.20516 -0.00267 0.00111 -0.00269 -0.00143 2.20373 A7 2.08000 0.00041 -0.00058 0.00014 -0.00048 2.07953 A8 2.09957 0.00002 -0.00127 0.00091 -0.00034 2.09923 A9 2.10361 -0.00043 0.00185 -0.00105 0.00082 2.10443 A10 2.10699 -0.00053 0.00067 -0.00049 0.00019 2.10718 A11 2.08753 0.00004 0.00109 -0.00051 0.00057 2.08810 A12 2.08867 0.00048 -0.00176 0.00100 -0.00076 2.08791 A13 2.10529 -0.00048 0.00049 0.00011 0.00060 2.10589 A14 2.08965 0.00045 -0.00186 0.00077 -0.00110 2.08855 A15 2.08824 0.00003 0.00138 -0.00087 0.00050 2.08873 A16 2.07746 0.00039 -0.00156 0.00081 -0.00079 2.07667 A17 2.10468 -0.00016 0.00013 0.00008 0.00024 2.10491 A18 2.10105 -0.00023 0.00143 -0.00089 0.00056 2.10161 A19 1.91540 0.00164 0.00149 0.00558 0.00719 1.92259 A20 1.82104 -0.00222 0.00803 -0.00054 0.00714 1.82817 A21 1.96659 0.00071 -0.00335 -0.00145 -0.00468 1.96192 A22 1.94482 -0.00088 -0.00748 0.00044 -0.00700 1.93782 A23 1.80920 -0.00030 -0.00180 -0.00121 -0.00307 1.80613 A24 2.00892 0.00119 0.00266 -0.00232 0.00045 2.00937 A25 1.81365 -0.00103 0.00678 -0.00031 0.00619 1.81984 A26 1.99443 -0.00043 -0.01108 -0.00369 -0.01473 1.97970 A27 1.92627 0.00095 -0.00128 -0.00218 -0.00333 1.92294 A28 1.98530 0.00095 -0.00778 0.00109 -0.00662 1.97868 A29 1.92618 -0.00011 -0.00535 -0.00025 -0.00555 1.92063 A30 1.82030 -0.00027 0.01794 0.00513 0.02307 1.84337 A31 1.66306 0.00243 0.00327 0.00174 0.00461 1.66767 A32 1.89377 0.00087 -0.01232 -0.00054 -0.01278 1.88099 A33 1.98930 -0.00504 0.00721 -0.00521 0.00213 1.99143 A34 1.86892 0.00214 -0.00436 0.00189 -0.00234 1.86658 A35 1.95556 -0.00207 0.00051 -0.00662 -0.00607 1.94949 A36 2.05119 0.00204 0.00462 0.00770 0.01228 2.06348 D1 -0.02064 0.00002 0.00424 -0.00009 0.00417 -0.01647 D2 3.13191 -0.00094 0.00659 -0.00184 0.00474 3.13664 D3 3.12487 0.00069 0.00296 0.00258 0.00556 3.13042 D4 -0.00577 -0.00027 0.00531 0.00082 0.00613 0.00036 D5 0.01477 0.00026 -0.00256 0.00048 -0.00208 0.01269 D6 -3.12720 0.00015 -0.00244 0.00097 -0.00146 -3.12866 D7 -3.13120 -0.00049 -0.00111 -0.00250 -0.00362 -3.13482 D8 0.01002 -0.00059 -0.00099 -0.00200 -0.00300 0.00701 D9 -1.74608 -0.00098 -0.01885 -0.00838 -0.02722 -1.77330 D10 0.33956 -0.00244 -0.02242 -0.00539 -0.02781 0.31174 D11 2.53077 -0.00207 -0.01558 -0.00954 -0.02517 2.50560 D12 1.39965 -0.00028 -0.02022 -0.00556 -0.02576 1.37389 D13 -2.79789 -0.00173 -0.02379 -0.00257 -0.02635 -2.82425 D14 -0.60669 -0.00136 -0.01695 -0.00672 -0.02371 -0.63039 D15 0.01198 -0.00029 -0.00283 -0.00035 -0.00319 0.00879 D16 -3.13236 -0.00039 -0.00260 0.00060 -0.00201 -3.13437 D17 3.14111 0.00085 -0.00551 0.00168 -0.00382 3.13729 D18 -0.00323 0.00075 -0.00527 0.00263 -0.00263 -0.00586 D19 -0.32274 0.00144 0.01391 0.00319 0.01717 -0.30557 D20 -2.49623 0.00124 0.02563 0.00430 0.02997 -2.46627 D21 1.74228 0.00120 0.01080 0.00168 0.01250 1.75478 D22 2.83063 0.00038 0.01644 0.00127 0.01777 2.84840 D23 0.65714 0.00018 0.02816 0.00239 0.03056 0.68770 D24 -1.38753 0.00014 0.01334 -0.00024 0.01309 -1.37444 D25 0.00207 0.00027 -0.00022 0.00042 0.00021 0.00228 D26 -3.14048 0.00004 -0.00002 0.00026 0.00024 -3.14024 D27 -3.13676 0.00037 -0.00045 -0.00054 -0.00098 -3.13774 D28 0.00387 0.00014 -0.00025 -0.00070 -0.00095 0.00292 D29 -0.00789 0.00002 0.00190 -0.00002 0.00188 -0.00601 D30 3.12947 -0.00008 0.00250 -0.00009 0.00241 3.13188 D31 3.13466 0.00025 0.00171 0.00014 0.00185 3.13651 D32 -0.01116 0.00015 0.00230 0.00007 0.00238 -0.00879 D33 -0.00067 -0.00028 -0.00047 -0.00043 -0.00091 -0.00158 D34 3.14130 -0.00018 -0.00059 -0.00093 -0.00153 3.13977 D35 -3.13803 -0.00018 -0.00106 -0.00037 -0.00143 -3.13947 D36 0.00393 -0.00008 -0.00118 -0.00087 -0.00205 0.00188 D37 -0.45745 0.00218 0.02609 0.00602 0.03220 -0.42525 D38 -2.37733 -0.00127 0.03224 0.00342 0.03576 -2.34157 D39 1.58426 -0.00052 0.03076 -0.00232 0.02849 1.61276 D40 1.60819 0.00239 0.02884 0.01255 0.04136 1.64955 D41 -0.31168 -0.00106 0.03499 0.00995 0.04491 -0.26677 D42 -2.63328 -0.00031 0.03351 0.00421 0.03765 -2.59563 D43 -2.62165 0.00217 0.02283 0.00970 0.03258 -2.58907 D44 1.74166 -0.00127 0.02898 0.00710 0.03614 1.77779 D45 -0.57994 -0.00053 0.02750 0.00137 0.02887 -0.55107 D46 0.45591 -0.00257 -0.02397 -0.00595 -0.02991 0.42600 D47 2.39700 -0.00028 -0.03690 -0.00547 -0.04240 2.35460 D48 -1.61302 0.00254 -0.03390 0.00118 -0.03268 -1.64570 D49 2.63528 -0.00326 -0.03779 -0.01013 -0.04792 2.58736 D50 -1.70682 -0.00097 -0.05072 -0.00965 -0.06041 -1.76723 D51 0.56635 0.00186 -0.04773 -0.00299 -0.05069 0.51566 D52 -1.60917 -0.00306 -0.02368 -0.00311 -0.02676 -1.63593 D53 0.33192 -0.00078 -0.03661 -0.00263 -0.03925 0.29267 D54 2.60508 0.00205 -0.03361 0.00402 -0.02952 2.57556 Item Value Threshold Converged? Maximum Force 0.006210 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.104276 0.001800 NO RMS Displacement 0.022025 0.001200 NO Predicted change in Energy=-3.075764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982335 -1.397216 0.065432 2 6 0 -2.604458 -1.407983 -0.294148 3 6 0 -1.891106 -0.211686 -0.359254 4 6 0 -2.544915 0.990027 -0.056942 5 6 0 -3.893535 0.996858 0.308501 6 6 0 -4.622479 -0.198411 0.373276 7 6 0 -4.624154 -2.744241 0.080979 8 6 0 -2.072183 -2.768182 -0.585956 9 1 0 -0.841012 -0.214392 -0.639782 10 1 0 -1.995194 1.930150 -0.106521 11 1 0 -4.382462 1.940714 0.548875 12 1 0 -5.670538 -0.188653 0.659543 13 1 0 -5.228408 -2.892493 -0.843885 14 16 0 -3.277847 -3.882417 0.146790 15 1 0 -5.369474 -2.848323 0.896450 16 8 0 -3.533810 -4.928174 -0.826582 17 8 0 -2.898566 -4.274140 1.490931 18 1 0 -1.045270 -2.927175 -0.212652 19 1 0 -2.020148 -2.931850 -1.682915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424065 0.000000 3 C 2.441122 1.394358 0.000000 4 C 2.789280 2.410449 1.401062 0.000000 5 C 2.408020 2.794309 2.432323 1.397272 0.000000 6 C 1.393443 2.445593 2.827927 2.431819 1.401507 7 C 1.492196 2.450608 3.751958 4.276332 3.818559 8 C 2.439782 1.489500 2.572907 3.824587 4.277020 9 H 3.429914 2.157281 1.086922 2.166475 3.418225 10 H 3.879390 3.398461 2.159206 1.090175 2.155685 11 H 3.396409 3.884038 3.415315 2.155782 1.089813 12 H 2.159542 3.434696 3.914407 3.416453 2.164810 13 H 2.148350 3.064490 4.308036 4.784807 4.270472 14 S 2.584404 2.602058 3.956437 4.931471 4.920624 15 H 2.172661 3.337278 4.541772 4.860043 4.160468 16 O 3.669404 3.679529 5.016187 6.049411 6.043494 17 O 3.388700 3.389375 4.576209 5.498403 5.492860 18 H 3.323320 2.178453 2.847949 4.197340 4.876705 19 H 3.043353 2.142957 3.027874 4.277884 4.786446 6 7 8 9 10 6 C 0.000000 7 C 2.562556 0.000000 8 C 3.745378 2.637789 0.000000 9 H 3.914847 4.607797 2.835581 0.000000 10 H 3.415202 5.366239 4.723358 2.493103 0.000000 11 H 2.159699 4.714461 5.366463 4.312685 2.475622 12 H 1.086495 2.821470 4.599282 5.001322 4.310955 13 H 3.017732 1.114664 3.169185 5.144232 5.852800 14 S 3.928260 1.764176 1.797794 4.473395 5.957793 15 H 2.802453 1.109653 3.616086 5.459356 5.935109 16 O 4.999552 2.604243 2.619126 5.431924 7.065582 17 O 4.564273 2.702999 2.695233 5.025437 6.470019 18 H 4.537167 3.595566 1.104168 2.753789 4.950478 19 H 4.297875 3.150772 1.110321 3.140552 5.111231 11 12 13 14 15 11 H 0.000000 12 H 2.491102 0.000000 13 H 5.100519 3.125145 0.000000 14 S 5.940597 4.430776 2.401265 0.000000 15 H 4.902027 2.687119 1.746602 2.450764 0.000000 16 O 7.056466 5.407147 2.648765 1.451406 3.265622 17 O 6.458624 5.006619 3.576098 1.450523 2.914060 18 H 5.950892 5.445488 4.230638 2.454809 4.464871 19 H 5.856901 5.132016 3.316391 2.415203 4.228249 16 17 18 19 16 O 0.000000 17 O 2.490415 0.000000 18 H 3.251729 2.855034 0.000000 19 H 2.647601 3.556215 1.764110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689547 0.702484 0.153504 2 6 0 -0.695701 -0.721563 0.150043 3 6 0 -1.899852 -1.413678 0.026629 4 6 0 -3.092561 -0.690175 -0.103614 5 6 0 -3.082740 0.707030 -0.113265 6 6 0 -1.879455 1.414149 0.014440 7 6 0 0.664235 1.311012 0.307180 8 6 0 0.656831 -1.326760 0.301709 9 1 0 -1.910084 -2.500546 0.030244 10 1 0 -4.038731 -1.223163 -0.199362 11 1 0 -4.019763 1.252257 -0.224663 12 1 0 -1.876258 2.500596 0.004729 13 1 0 0.812637 1.657831 1.356069 14 16 0 1.788587 0.012487 -0.095289 15 1 0 0.781623 2.238239 -0.290984 16 8 0 2.830432 -0.000495 0.915142 17 8 0 2.185297 -0.016379 -1.490209 18 1 0 0.807502 -2.226459 -0.320405 19 1 0 0.812584 -1.658555 1.349787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5128877 0.6814225 0.6086412 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2844214172 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003830 0.001761 -0.000250 Ang= 0.48 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) = -0.976064705731E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9972 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 0.002180987 0.001787496 -0.000274741 2 6 -0.003845931 0.001623179 -0.000295246 3 6 -0.001109104 -0.004111456 0.000191664 4 6 -0.001327818 0.001483788 0.000449371 5 6 0.001457911 0.001195016 -0.000087843 6 6 0.001665756 -0.002095425 -0.000915827 7 6 -0.007692350 0.004538868 0.006486109 8 6 -0.000891250 -0.001427361 0.006129852 9 1 0.000668162 0.000301622 -0.000076273 10 1 0.000191368 -0.000360749 0.000019511 11 1 -0.000251824 -0.000250067 -0.000109135 12 1 -0.000745564 0.000089202 0.000078742 13 1 -0.000678550 -0.000537996 0.000755761 14 16 0.010776171 -0.006914200 -0.008549159 15 1 0.001851143 -0.000468455 -0.000113737 16 8 -0.000720017 -0.000457279 0.002885854 17 8 -0.004165334 0.005906048 -0.006226913 18 1 -0.000048325 0.000542733 -0.000203433 19 1 0.002684572 -0.000844965 -0.000144556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010776171 RMS 0.003171843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008454343 RMS 0.001685053 Search for a local minimum. Step number 50 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 47 48 49 50 DE= -4.54D-04 DEPred=-3.08D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D+00 5.6637D-01 Trust test= 1.48D+00 RLast= 1.89D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 ITU= 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00634 0.01733 0.01883 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02214 0.02244 Eigenvalues --- 0.02807 0.03596 0.04782 0.05799 0.07404 Eigenvalues --- 0.07736 0.08929 0.09458 0.10390 0.12262 Eigenvalues --- 0.14093 0.16006 0.16010 0.16045 0.16323 Eigenvalues --- 0.19131 0.21531 0.22062 0.22844 0.24351 Eigenvalues --- 0.24801 0.26470 0.27766 0.32935 0.33271 Eigenvalues --- 0.33633 0.33733 0.33842 0.34095 0.37350 Eigenvalues --- 0.39701 0.42485 0.43106 0.44428 0.45108 Eigenvalues --- 0.46608 0.48920 0.52961 0.66998 1.06974 Eigenvalues --- 1.74136 RFO step: Lambda=-3.29205010D-04 EMin= 5.25589415D-03 Quartic linear search produced a step of 0.93780. Iteration 1 RMS(Cart)= 0.02443829 RMS(Int)= 0.00034837 Iteration 2 RMS(Cart)= 0.00040647 RMS(Int)= 0.00010376 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69109 -0.00139 0.00058 0.00072 0.00130 2.69239 R2 2.63323 -0.00147 -0.00024 -0.00062 -0.00089 2.63234 R3 2.81984 0.00060 -0.00291 -0.00105 -0.00400 2.81585 R4 2.63495 -0.00246 0.00015 -0.00060 -0.00047 2.63448 R5 2.81475 0.00075 0.00263 -0.00034 0.00237 2.81711 R6 2.64762 0.00094 0.00092 0.00088 0.00182 2.64945 R7 2.05399 0.00066 -0.00014 0.00054 0.00041 2.05439 R8 2.64046 -0.00131 -0.00073 -0.00069 -0.00138 2.63909 R9 2.06013 -0.00022 0.00094 -0.00024 0.00070 2.06083 R10 2.64846 0.00076 0.00036 0.00097 0.00135 2.64981 R11 2.05945 -0.00013 0.00082 -0.00018 0.00064 2.06009 R12 2.05318 0.00074 -0.00104 0.00052 -0.00052 2.05266 R13 2.10641 -0.00019 -0.00212 -0.00140 -0.00352 2.10289 R14 3.33381 0.00566 0.00253 0.00472 0.00721 3.34101 R15 2.09694 -0.00128 0.00108 0.00072 0.00180 2.09874 R16 3.39734 -0.00412 -0.00795 0.00109 -0.00689 3.39045 R17 2.08657 -0.00019 0.00273 -0.00063 0.00210 2.08867 R18 2.09820 0.00039 0.00167 -0.00034 0.00133 2.09954 R19 2.74276 -0.00148 0.00145 -0.00065 0.00079 2.74355 R20 2.74109 -0.00845 0.01150 -0.00349 0.00802 2.74911 A1 2.10225 -0.00014 0.00067 -0.00154 -0.00082 2.10143 A2 1.99541 0.00019 0.00056 0.00136 0.00162 1.99703 A3 2.18551 -0.00005 -0.00123 0.00016 -0.00083 2.18468 A4 2.09475 0.00022 -0.00016 0.00082 0.00067 2.09542 A5 1.98464 0.00286 0.00150 0.00173 0.00303 1.98767 A6 2.20373 -0.00306 -0.00134 -0.00256 -0.00371 2.20001 A7 2.07953 0.00060 -0.00045 0.00031 -0.00018 2.07935 A8 2.09923 0.00002 -0.00032 0.00069 0.00039 2.09962 A9 2.10443 -0.00062 0.00077 -0.00101 -0.00021 2.10422 A10 2.10718 -0.00058 0.00018 -0.00070 -0.00050 2.10668 A11 2.08810 -0.00005 0.00054 -0.00038 0.00014 2.08824 A12 2.08791 0.00063 -0.00072 0.00108 0.00036 2.08826 A13 2.10589 -0.00063 0.00056 -0.00007 0.00050 2.10639 A14 2.08855 0.00064 -0.00103 0.00085 -0.00019 2.08837 A15 2.08873 -0.00001 0.00047 -0.00077 -0.00031 2.08842 A16 2.07667 0.00054 -0.00075 0.00117 0.00036 2.07703 A17 2.10491 -0.00020 0.00022 -0.00020 0.00005 2.10497 A18 2.10161 -0.00034 0.00052 -0.00097 -0.00042 2.10119 A19 1.92259 0.00134 0.00675 0.00429 0.01114 1.93373 A20 1.82817 -0.00261 0.00669 -0.00011 0.00612 1.83429 A21 1.96192 0.00107 -0.00439 -0.00244 -0.00660 1.95531 A22 1.93782 -0.00036 -0.00656 0.00284 -0.00369 1.93412 A23 1.80613 -0.00028 -0.00288 -0.00103 -0.00398 1.80215 A24 2.00937 0.00101 0.00042 -0.00308 -0.00253 2.00684 A25 1.81984 -0.00156 0.00580 -0.00006 0.00539 1.82522 A26 1.97970 -0.00008 -0.01381 -0.00082 -0.01458 1.96512 A27 1.92294 0.00125 -0.00312 -0.00023 -0.00320 1.91974 A28 1.97868 0.00138 -0.00621 0.00094 -0.00515 1.97353 A29 1.92063 0.00030 -0.00520 0.00122 -0.00395 1.91669 A30 1.84337 -0.00116 0.02163 -0.00096 0.02066 1.86403 A31 1.66767 0.00262 0.00432 0.00169 0.00552 1.67319 A32 1.88099 0.00153 -0.01199 0.00057 -0.01133 1.86966 A33 1.99143 -0.00508 0.00200 -0.00449 -0.00229 1.98914 A34 1.86658 0.00241 -0.00219 0.00367 0.00167 1.86825 A35 1.94949 -0.00171 -0.00569 -0.00577 -0.01136 1.93813 A36 2.06348 0.00093 0.01152 0.00418 0.01563 2.07911 D1 -0.01647 0.00004 0.00391 -0.00055 0.00338 -0.01309 D2 3.13664 -0.00099 0.00444 -0.00030 0.00414 3.14079 D3 3.13042 0.00070 0.00521 0.00240 0.00765 3.13808 D4 0.00036 -0.00033 0.00575 0.00264 0.00841 0.00877 D5 0.01269 0.00025 -0.00195 0.00025 -0.00171 0.01098 D6 -3.12866 0.00014 -0.00137 0.00088 -0.00050 -3.12916 D7 -3.13482 -0.00049 -0.00340 -0.00303 -0.00646 -3.14128 D8 0.00701 -0.00060 -0.00282 -0.00241 -0.00524 0.00177 D9 -1.77330 -0.00100 -0.02553 -0.01309 -0.03862 -1.81192 D10 0.31174 -0.00223 -0.02608 -0.00762 -0.03367 0.27807 D11 2.50560 -0.00213 -0.02360 -0.01304 -0.03668 2.46892 D12 1.37389 -0.00030 -0.02416 -0.00997 -0.03412 1.33977 D13 -2.82425 -0.00153 -0.02471 -0.00450 -0.02917 -2.85342 D14 -0.63039 -0.00142 -0.02223 -0.00992 -0.03217 -0.66257 D15 0.00879 -0.00030 -0.00299 0.00054 -0.00248 0.00631 D16 -3.13437 -0.00040 -0.00188 0.00127 -0.00062 -3.13499 D17 3.13729 0.00092 -0.00358 0.00029 -0.00329 3.13401 D18 -0.00586 0.00081 -0.00247 0.00103 -0.00143 -0.00729 D19 -0.30557 0.00165 0.01610 0.00321 0.01944 -0.28613 D20 -2.46627 0.00107 0.02810 0.00258 0.03074 -2.43553 D21 1.75478 0.00174 0.01172 0.00449 0.01623 1.77101 D22 2.84840 0.00052 0.01667 0.00345 0.02022 2.86862 D23 0.68770 -0.00007 0.02866 0.00282 0.03152 0.71922 D24 -1.37444 0.00060 0.01228 0.00473 0.01701 -1.35743 D25 0.00228 0.00028 0.00019 -0.00022 -0.00002 0.00226 D26 -3.14024 0.00005 0.00022 0.00003 0.00026 -3.13998 D27 -3.13774 0.00038 -0.00092 -0.00096 -0.00188 -3.13962 D28 0.00292 0.00015 -0.00089 -0.00071 -0.00160 0.00131 D29 -0.00601 0.00002 0.00176 -0.00008 0.00169 -0.00432 D30 3.13188 -0.00010 0.00226 -0.00028 0.00198 3.13385 D31 3.13651 0.00025 0.00174 -0.00032 0.00142 3.13793 D32 -0.00879 0.00013 0.00223 -0.00052 0.00170 -0.00708 D33 -0.00158 -0.00028 -0.00086 0.00005 -0.00081 -0.00239 D34 3.13977 -0.00017 -0.00143 -0.00057 -0.00202 3.13776 D35 -3.13947 -0.00017 -0.00134 0.00025 -0.00109 -3.14056 D36 0.00188 -0.00006 -0.00192 -0.00037 -0.00230 -0.00042 D37 -0.42525 0.00225 0.03020 0.00819 0.03850 -0.38675 D38 -2.34157 -0.00165 0.03353 0.00350 0.03715 -2.30441 D39 1.61276 0.00004 0.02672 0.00101 0.02775 1.64051 D40 1.64955 0.00213 0.03879 0.01467 0.05344 1.70299 D41 -0.26677 -0.00177 0.04212 0.00998 0.05209 -0.21467 D42 -2.59563 -0.00008 0.03531 0.00750 0.04269 -2.55294 D43 -2.58907 0.00219 0.03056 0.01333 0.04397 -2.54510 D44 1.77779 -0.00171 0.03389 0.00863 0.04263 1.82042 D45 -0.55107 -0.00002 0.02708 0.00615 0.03323 -0.51784 D46 0.42600 -0.00259 -0.02805 -0.00696 -0.03498 0.39102 D47 2.35460 0.00051 -0.03976 -0.00493 -0.04472 2.30988 D48 -1.64570 0.00236 -0.03065 -0.00087 -0.03145 -1.67715 D49 2.58736 -0.00295 -0.04494 -0.00746 -0.05240 2.53496 D50 -1.76723 0.00016 -0.05665 -0.00544 -0.06214 -1.82936 D51 0.51566 0.00200 -0.04753 -0.00138 -0.04887 0.46679 D52 -1.63593 -0.00333 -0.02509 -0.00724 -0.03228 -1.66821 D53 0.29267 -0.00023 -0.03680 -0.00522 -0.04202 0.25065 D54 2.57556 0.00162 -0.02769 -0.00116 -0.02875 2.54680 Item Value Threshold Converged? Maximum Force 0.008454 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.108975 0.001800 NO RMS Displacement 0.024406 0.001200 NO Predicted change in Energy=-3.010701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983102 -1.397438 0.067685 2 6 0 -2.603515 -1.408776 -0.288026 3 6 0 -1.890188 -0.212943 -0.356513 4 6 0 -2.546366 0.991069 -0.064172 5 6 0 -3.896113 0.998793 0.294241 6 6 0 -4.624809 -0.197170 0.364242 7 6 0 -4.622615 -2.742969 0.097869 8 6 0 -2.065167 -2.769101 -0.574449 9 1 0 -0.838936 -0.216466 -0.633503 10 1 0 -1.996738 1.931519 -0.116632 11 1 0 -4.387481 1.944152 0.525079 12 1 0 -5.673522 -0.185899 0.646998 13 1 0 -5.258250 -2.898560 -0.802180 14 16 0 -3.278482 -3.891190 0.123945 15 1 0 -5.341879 -2.843620 0.938087 16 8 0 -3.556814 -4.898103 -0.884249 17 8 0 -2.889547 -4.315547 1.459980 18 1 0 -1.049837 -2.919004 -0.164239 19 1 0 -1.994532 -2.926335 -1.672023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424752 0.000000 3 C 2.441978 1.394109 0.000000 4 C 2.790441 2.410940 1.402026 0.000000 5 C 2.408488 2.793964 2.432184 1.396545 0.000000 6 C 1.392974 2.445215 2.828054 2.432155 1.402221 7 C 1.490082 2.450664 3.751486 4.275524 3.816694 8 C 2.443823 1.490752 2.571392 3.825025 4.278319 9 H 3.431055 2.157474 1.087137 2.167393 3.418171 10 H 3.880924 3.399283 2.160466 1.090546 2.155556 11 H 3.396904 3.884045 3.415660 2.155293 1.090153 12 H 2.158923 3.434333 3.914253 3.416155 2.164974 13 H 2.153146 3.087302 4.330704 4.798769 4.271641 14 S 2.591998 2.605318 3.960770 4.940428 4.931774 15 H 2.166869 3.325774 4.528865 4.850181 4.155588 16 O 3.652746 3.666015 5.000687 6.031242 6.023067 17 O 3.413168 3.403918 4.596708 5.531816 5.533022 18 H 3.312551 2.170259 2.840057 4.187873 4.864218 19 H 3.052625 2.142263 3.017275 4.270335 4.784227 6 7 8 9 10 6 C 0.000000 7 C 2.559698 0.000000 8 C 3.748031 2.644472 0.000000 9 H 3.915189 4.608075 2.832504 0.000000 10 H 3.416038 5.365826 4.723358 2.494294 0.000000 11 H 2.160429 4.712420 5.368134 4.313091 2.475400 12 H 1.086221 2.818609 4.602727 5.001383 4.311070 13 H 3.009867 1.112802 3.203810 5.172274 5.868313 14 S 3.939051 1.767989 1.794149 4.475345 5.966966 15 H 2.801283 1.110603 3.609732 5.445028 5.924893 16 O 4.979771 2.597131 2.617945 5.419175 7.047468 17 O 4.601392 2.707743 2.685145 5.038864 6.504511 18 H 4.524168 3.586701 1.105277 2.751073 4.942313 19 H 4.302682 3.173793 1.111027 3.123671 5.100784 11 12 13 14 15 11 H 0.000000 12 H 2.491160 0.000000 13 H 5.096245 3.103401 0.000000 14 S 5.953319 4.442857 2.400522 0.000000 15 H 4.899410 2.694105 1.743142 2.453128 0.000000 16 O 7.035102 5.387953 2.626746 1.451826 3.275404 17 O 6.503974 5.046331 3.568750 1.454764 2.907383 18 H 5.938460 5.431982 4.256539 2.448480 4.431978 19 H 5.854495 5.140313 3.377759 2.409351 4.245498 16 17 18 19 16 O 0.000000 17 O 2.505998 0.000000 18 H 3.274169 2.823642 0.000000 19 H 2.636130 3.541244 1.779302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691784 0.705911 0.137636 2 6 0 -0.695993 -0.718830 0.141194 3 6 0 -1.899372 -1.413853 0.030003 4 6 0 -3.095467 -0.692674 -0.092194 5 6 0 -3.087942 0.703785 -0.105746 6 6 0 -1.884270 1.414072 0.007778 7 6 0 0.660383 1.318315 0.267836 8 6 0 0.657645 -1.326087 0.286945 9 1 0 -1.907718 -2.500926 0.038461 10 1 0 -4.041730 -1.227915 -0.178188 11 1 0 -4.027327 1.247253 -0.208847 12 1 0 -1.883677 2.500194 -0.006903 13 1 0 0.819246 1.709956 1.297257 14 16 0 1.794746 0.009913 -0.088656 15 1 0 0.771522 2.221840 -0.368348 16 8 0 2.800796 0.019339 0.958041 17 8 0 2.219936 -0.041237 -1.478957 18 1 0 0.798548 -2.210050 -0.361432 19 1 0 0.810136 -1.667600 1.333126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5082965 0.6801252 0.6074424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1713679199 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004485 0.001600 -0.000280 Ang= 0.55 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) = -0.980540179906E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9972 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 0.003522993 0.001854960 -0.000572197 2 6 -0.004302752 0.001396885 -0.000421176 3 6 -0.001464854 -0.003591687 0.000157663 4 6 -0.000740838 0.001053895 0.000255373 5 6 0.000956262 0.001110693 -0.000011766 6 6 0.001907510 -0.001517987 -0.000805459 7 6 -0.007250429 0.002399084 0.007971877 8 6 -0.001143246 -0.000183814 0.005957442 9 1 0.000531003 0.000326488 -0.000002330 10 1 0.000122233 -0.000589506 0.000009133 11 1 -0.000221273 -0.000418385 -0.000102988 12 1 -0.000884343 0.000126310 0.000067882 13 1 -0.000769805 -0.000016925 -0.000136087 14 16 0.009513153 -0.004861487 -0.005470276 15 1 0.001969197 -0.000715115 -0.000236432 16 8 0.000197374 -0.001244190 0.004417448 17 8 -0.005723019 0.005679368 -0.009945944 18 1 0.000124630 -0.000077484 -0.001461692 19 1 0.003656204 -0.000731102 0.000329528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009945944 RMS 0.003171051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012320960 RMS 0.001857045 Search for a local minimum. Step number 51 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 48 49 50 51 DE= -4.48D-04 DEPred=-3.01D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D+00 6.3674D-01 Trust test= 1.49D+00 RLast= 2.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 ITU= 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00631 0.01736 0.01881 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02209 0.02242 Eigenvalues --- 0.02805 0.03581 0.04747 0.05799 0.07402 Eigenvalues --- 0.07629 0.09160 0.09428 0.10535 0.12137 Eigenvalues --- 0.13302 0.16005 0.16008 0.16044 0.16248 Eigenvalues --- 0.18947 0.21409 0.22083 0.22838 0.24331 Eigenvalues --- 0.24710 0.26413 0.27860 0.31587 0.33132 Eigenvalues --- 0.33632 0.33726 0.33775 0.34039 0.37176 Eigenvalues --- 0.39592 0.42177 0.42899 0.44179 0.45168 Eigenvalues --- 0.46628 0.48926 0.52970 0.66594 1.05843 Eigenvalues --- 1.76442 RFO step: Lambda=-3.47683455D-04 EMin= 4.18584465D-03 Quartic linear search produced a step of 0.98185. Iteration 1 RMS(Cart)= 0.02857988 RMS(Int)= 0.00046856 Iteration 2 RMS(Cart)= 0.00055287 RMS(Int)= 0.00014775 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69239 -0.00198 0.00128 -0.00032 0.00096 2.69335 R2 2.63234 -0.00113 -0.00087 -0.00030 -0.00120 2.63114 R3 2.81585 0.00123 -0.00392 -0.00020 -0.00415 2.81170 R4 2.63448 -0.00255 -0.00046 -0.00045 -0.00094 2.63355 R5 2.81711 0.00040 0.00232 -0.00038 0.00203 2.81914 R6 2.64945 0.00027 0.00179 -0.00009 0.00173 2.65118 R7 2.05439 0.00051 0.00040 0.00025 0.00065 2.05504 R8 2.63909 -0.00113 -0.00135 -0.00058 -0.00186 2.63722 R9 2.06083 -0.00045 0.00069 -0.00049 0.00020 2.06103 R10 2.64981 0.00030 0.00132 -0.00011 0.00124 2.65106 R11 2.06009 -0.00028 0.00063 -0.00037 0.00026 2.06035 R12 2.05266 0.00087 -0.00051 0.00052 0.00001 2.05267 R13 2.10289 0.00055 -0.00345 -0.00071 -0.00417 2.09872 R14 3.34101 0.00421 0.00707 0.00308 0.01010 3.35112 R15 2.09874 -0.00139 0.00176 -0.00010 0.00166 2.10040 R16 3.39045 -0.00282 -0.00676 0.00047 -0.00635 3.38411 R17 2.08867 -0.00042 0.00206 -0.00058 0.00148 2.09015 R18 2.09954 0.00001 0.00131 -0.00065 0.00066 2.10019 R19 2.74355 -0.00224 0.00078 -0.00141 -0.00064 2.74292 R20 2.74911 -0.01232 0.00787 -0.00426 0.00361 2.75272 A1 2.10143 -0.00018 -0.00080 -0.00108 -0.00181 2.09962 A2 1.99703 0.00039 0.00159 0.00160 0.00278 1.99981 A3 2.18468 -0.00022 -0.00082 -0.00053 -0.00101 2.18366 A4 2.09542 0.00019 0.00066 0.00042 0.00110 2.09652 A5 1.98767 0.00289 0.00298 0.00184 0.00452 1.99219 A6 2.20001 -0.00307 -0.00365 -0.00224 -0.00562 2.19440 A7 2.07935 0.00073 -0.00018 0.00036 0.00011 2.07946 A8 2.09962 -0.00002 0.00039 0.00051 0.00093 2.10055 A9 2.10422 -0.00071 -0.00021 -0.00087 -0.00105 2.10317 A10 2.10668 -0.00054 -0.00049 -0.00044 -0.00091 2.10577 A11 2.08824 -0.00013 0.00014 -0.00040 -0.00027 2.08797 A12 2.08826 0.00067 0.00035 0.00084 0.00118 2.08944 A13 2.10639 -0.00076 0.00049 -0.00022 0.00030 2.10669 A14 2.08837 0.00077 -0.00018 0.00082 0.00063 2.08899 A15 2.08842 -0.00001 -0.00031 -0.00061 -0.00092 2.08750 A16 2.07703 0.00056 0.00035 0.00095 0.00123 2.07826 A17 2.10497 -0.00017 0.00005 -0.00016 -0.00007 2.10489 A18 2.10119 -0.00038 -0.00041 -0.00079 -0.00116 2.10003 A19 1.93373 0.00082 0.01094 0.00168 0.01274 1.94647 A20 1.83429 -0.00276 0.00601 -0.00085 0.00449 1.83878 A21 1.95531 0.00145 -0.00648 -0.00126 -0.00744 1.94787 A22 1.93412 0.00009 -0.00363 0.00283 -0.00074 1.93339 A23 1.80215 -0.00015 -0.00391 0.00068 -0.00330 1.79885 A24 2.00684 0.00072 -0.00248 -0.00283 -0.00516 2.00167 A25 1.82522 -0.00194 0.00529 0.00010 0.00486 1.83009 A26 1.96512 0.00029 -0.01432 0.00055 -0.01367 1.95146 A27 1.91974 0.00148 -0.00314 0.00109 -0.00185 1.91789 A28 1.97353 0.00160 -0.00506 0.00055 -0.00432 1.96922 A29 1.91669 0.00064 -0.00388 0.00244 -0.00139 1.91530 A30 1.86403 -0.00193 0.02029 -0.00443 0.01581 1.87984 A31 1.67319 0.00271 0.00542 0.00250 0.00719 1.68038 A32 1.86966 0.00213 -0.01113 0.00402 -0.00700 1.86265 A33 1.98914 -0.00492 -0.00225 -0.00590 -0.00791 1.98123 A34 1.86825 0.00240 0.00164 -0.00021 0.00171 1.86996 A35 1.93813 -0.00099 -0.01116 -0.00281 -0.01381 1.92432 A36 2.07911 -0.00034 0.01535 0.00261 0.01786 2.09697 D1 -0.01309 0.00011 0.00332 -0.00140 0.00197 -0.01112 D2 3.14079 -0.00096 0.00407 -0.00239 0.00171 -3.14069 D3 3.13808 0.00070 0.00751 -0.00140 0.00619 -3.13892 D4 0.00877 -0.00037 0.00826 -0.00238 0.00593 0.01470 D5 0.01098 0.00020 -0.00168 0.00063 -0.00107 0.00991 D6 -3.12916 0.00008 -0.00049 0.00055 0.00005 -3.12911 D7 -3.14128 -0.00046 -0.00634 0.00064 -0.00574 3.13617 D8 0.00177 -0.00057 -0.00515 0.00056 -0.00462 -0.00285 D9 -1.81192 -0.00085 -0.03792 -0.00893 -0.04685 -1.85877 D10 0.27807 -0.00194 -0.03306 -0.00517 -0.03817 0.23991 D11 2.46892 -0.00205 -0.03601 -0.01005 -0.04610 2.42282 D12 1.33977 -0.00023 -0.03350 -0.00893 -0.04239 1.29738 D13 -2.85342 -0.00132 -0.02864 -0.00516 -0.03371 -2.88713 D14 -0.66257 -0.00142 -0.03159 -0.01005 -0.04164 -0.70421 D15 0.00631 -0.00033 -0.00243 0.00107 -0.00140 0.00490 D16 -3.13499 -0.00045 -0.00061 0.00139 0.00076 -3.13423 D17 3.13401 0.00092 -0.00323 0.00222 -0.00103 3.13298 D18 -0.00729 0.00081 -0.00140 0.00254 0.00114 -0.00616 D19 -0.28613 0.00180 0.01909 0.00829 0.02755 -0.25858 D20 -2.43553 0.00096 0.03018 0.00724 0.03753 -2.39800 D21 1.77101 0.00220 0.01594 0.01173 0.02769 1.79870 D22 2.86862 0.00063 0.01985 0.00721 0.02721 2.89583 D23 0.71922 -0.00021 0.03095 0.00616 0.03719 0.75641 D24 -1.35743 0.00103 0.01670 0.01065 0.02735 -1.33008 D25 0.00226 0.00027 -0.00002 0.00001 0.00000 0.00226 D26 -3.13998 0.00005 0.00025 0.00004 0.00030 -3.13968 D27 -3.13962 0.00038 -0.00185 -0.00031 -0.00217 3.14139 D28 0.00131 0.00016 -0.00158 -0.00028 -0.00186 -0.00055 D29 -0.00432 0.00004 0.00166 -0.00078 0.00090 -0.00342 D30 3.13385 -0.00009 0.00194 -0.00084 0.00110 3.13496 D31 3.13793 0.00026 0.00139 -0.00081 0.00060 3.13852 D32 -0.00708 0.00013 0.00167 -0.00087 0.00080 -0.00629 D33 -0.00239 -0.00027 -0.00079 0.00044 -0.00036 -0.00275 D34 3.13776 -0.00016 -0.00198 0.00052 -0.00148 3.13628 D35 -3.14056 -0.00014 -0.00107 0.00050 -0.00056 -3.14112 D36 -0.00042 -0.00002 -0.00226 0.00059 -0.00168 -0.00210 D37 -0.38675 0.00219 0.03780 0.00872 0.04664 -0.34010 D38 -2.30441 -0.00183 0.03648 0.00715 0.04377 -2.26064 D39 1.64051 0.00091 0.02725 0.00490 0.03215 1.67266 D40 1.70299 0.00159 0.05247 0.01172 0.06418 1.76717 D41 -0.21467 -0.00243 0.05115 0.01015 0.06131 -0.15336 D42 -2.55294 0.00030 0.04192 0.00790 0.04968 -2.50325 D43 -2.54510 0.00193 0.04317 0.01275 0.05605 -2.48905 D44 1.82042 -0.00209 0.04185 0.01118 0.05319 1.87361 D45 -0.51784 0.00064 0.03263 0.00893 0.04156 -0.47628 D46 0.39102 -0.00248 -0.03435 -0.00983 -0.04414 0.34688 D47 2.30988 0.00130 -0.04391 -0.00467 -0.04862 2.26125 D48 -1.67715 0.00201 -0.03088 -0.00353 -0.03433 -1.71149 D49 2.53496 -0.00250 -0.05144 -0.00877 -0.06022 2.47475 D50 -1.82936 0.00129 -0.06101 -0.00362 -0.06470 -1.89406 D51 0.46679 0.00199 -0.04798 -0.00248 -0.05041 0.41638 D52 -1.66821 -0.00346 -0.03170 -0.01234 -0.04395 -1.71216 D53 0.25065 0.00032 -0.04126 -0.00718 -0.04844 0.20221 D54 2.54680 0.00103 -0.02823 -0.00604 -0.03415 2.51266 Item Value Threshold Converged? Maximum Force 0.012321 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.124917 0.001800 NO RMS Displacement 0.028546 0.001200 NO Predicted change in Energy=-3.136765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984570 -1.398451 0.070633 2 6 0 -2.603532 -1.410173 -0.281457 3 6 0 -1.890507 -0.215072 -0.355541 4 6 0 -2.548382 0.991628 -0.073898 5 6 0 -3.898552 1.000356 0.279017 6 6 0 -4.626701 -0.196314 0.355484 7 6 0 -4.623078 -2.741593 0.116251 8 6 0 -2.056194 -2.769835 -0.559447 9 1 0 -0.838366 -0.219039 -0.630491 10 1 0 -1.998471 1.931749 -0.131216 11 1 0 -4.392677 1.946624 0.500717 12 1 0 -5.676105 -0.182785 0.635594 13 1 0 -5.296193 -2.902497 -0.752341 14 16 0 -3.280979 -3.900488 0.095121 15 1 0 -5.307699 -2.839942 0.986318 16 8 0 -3.576696 -4.862963 -0.950352 17 8 0 -2.887331 -4.358173 1.420818 18 1 0 -1.056787 -2.910896 -0.107055 19 1 0 -1.955074 -2.919726 -1.656014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425261 0.000000 3 C 2.442767 1.393614 0.000000 4 C 2.792133 2.411384 1.402942 0.000000 5 C 2.409378 2.793181 2.431496 1.395559 0.000000 6 C 1.392339 2.443841 2.827130 2.432074 1.402878 7 C 1.487885 2.451411 3.751378 4.275214 3.814920 8 C 2.448740 1.491824 2.568238 3.824476 4.279211 9 H 3.432373 2.157877 1.087480 2.167871 3.417436 10 H 3.882727 3.399576 2.161207 1.090649 2.155480 11 H 3.397213 3.883416 3.415693 2.154906 1.090290 12 H 2.158313 3.433390 3.913328 3.415446 2.164870 13 H 2.158656 3.114351 4.356420 4.814038 4.271927 14 S 2.599198 2.608144 3.964694 4.949552 4.943025 15 H 2.160335 3.311195 4.513062 4.839300 4.151369 16 O 3.634778 3.649141 4.979952 6.008481 5.999454 17 O 3.433203 3.415990 4.616752 5.565020 5.571366 18 H 3.300148 2.162177 2.832721 4.177997 4.850008 19 H 3.068296 2.142115 3.001758 4.260727 4.784192 6 7 8 9 10 6 C 0.000000 7 C 2.556500 0.000000 8 C 3.750683 2.654479 0.000000 9 H 3.914606 4.609224 2.827492 0.000000 10 H 3.416595 5.365625 4.721399 2.494195 0.000000 11 H 2.160565 4.709594 5.369179 4.313102 2.476244 12 H 1.086229 2.815330 4.607028 5.000800 4.310945 13 H 2.999821 1.110597 3.248446 5.204614 5.884786 14 S 3.949641 1.773335 1.790791 4.477269 5.975872 15 H 2.801871 1.111483 3.600916 5.427535 5.913452 16 O 4.958360 2.594758 2.616470 5.400628 7.023524 17 O 4.634805 2.707036 2.671153 5.053569 6.539267 18 H 4.508569 3.577284 1.106062 2.750961 4.933413 19 H 4.312852 3.207943 1.111373 3.097167 5.085637 11 12 13 14 15 11 H 0.000000 12 H 2.489932 0.000000 13 H 5.089251 3.076936 0.000000 14 S 5.965660 4.455341 2.403178 0.000000 15 H 4.897376 2.705405 1.739822 2.454911 0.000000 16 O 7.010129 5.369061 2.615206 1.451489 3.292367 17 O 6.546993 5.082096 3.555872 1.456676 2.889982 18 H 5.923939 5.415923 4.288243 2.442785 4.389847 19 H 5.854465 5.156393 3.461213 2.405492 4.269471 16 17 18 19 16 O 0.000000 17 O 2.520413 0.000000 18 H 3.297220 2.789247 0.000000 19 H 2.627506 3.522092 1.790607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693248 0.709428 0.120884 2 6 0 -0.695533 -0.715809 0.128874 3 6 0 -1.897835 -1.413811 0.031798 4 6 0 -3.097833 -0.695535 -0.079247 5 6 0 -3.092870 0.699920 -0.095502 6 6 0 -1.888846 1.413158 0.002910 7 6 0 0.656334 1.326790 0.227173 8 6 0 0.658548 -1.327451 0.262657 9 1 0 -1.904536 -2.501197 0.044410 10 1 0 -4.043506 -1.233723 -0.153888 11 1 0 -4.034105 1.242259 -0.188657 12 1 0 -1.891735 2.499229 -0.015345 13 1 0 0.824362 1.768495 1.232205 14 16 0 1.801463 0.008004 -0.079744 15 1 0 0.761417 2.200336 -0.451996 16 8 0 2.767215 0.032886 1.003549 17 8 0 2.254713 -0.058179 -1.462528 18 1 0 0.789258 -2.189292 -0.418164 19 1 0 0.807719 -1.691976 1.301897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5042705 0.6793117 0.6064377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1018878763 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003150 0.001696 -0.000339 Ang= 0.41 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) = -0.985282989626E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9971 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 0.004769771 0.001962715 -0.000998281 2 6 -0.004476674 0.000977875 -0.000571041 3 6 -0.001602797 -0.002826945 0.000067347 4 6 -0.000066828 0.000611186 0.000036725 5 6 0.000330886 0.001016878 0.000105827 6 6 0.001733287 -0.000880234 -0.000617482 7 6 -0.006158484 -0.000255924 0.009208477 8 6 -0.001743677 0.000991569 0.005369732 9 1 0.000351291 0.000281865 0.000104725 10 1 0.000072038 -0.000671375 0.000018769 11 1 -0.000185635 -0.000460102 -0.000098611 12 1 -0.000923587 0.000130954 0.000025233 13 1 -0.000794656 0.000489075 -0.001042433 14 16 0.007859011 -0.001267183 -0.003389584 15 1 0.001969697 -0.000965946 -0.000368595 16 8 0.000759001 -0.002403801 0.005484827 17 8 -0.006706803 0.004602350 -0.011679732 18 1 0.000493761 -0.000695657 -0.002362664 19 1 0.004320397 -0.000637301 0.000706764 ------------------------------------------------------------------- Cartesian Forces: Max 0.011679732 RMS 0.003160302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013888003 RMS 0.001930714 Search for a local minimum. Step number 52 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 50 51 52 DE= -4.74D-04 DEPred=-3.14D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.5052D-01 Trust test= 1.51D+00 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 ITU= 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00629 0.01742 0.01879 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02203 0.02241 Eigenvalues --- 0.02786 0.03594 0.04817 0.05815 0.07175 Eigenvalues --- 0.07747 0.09314 0.09657 0.10752 0.11887 Eigenvalues --- 0.12909 0.16002 0.16007 0.16043 0.16194 Eigenvalues --- 0.19514 0.21372 0.22139 0.22882 0.24352 Eigenvalues --- 0.24648 0.26335 0.27863 0.30389 0.33131 Eigenvalues --- 0.33633 0.33723 0.33773 0.34043 0.37059 Eigenvalues --- 0.39543 0.41960 0.42935 0.44152 0.45227 Eigenvalues --- 0.46692 0.49026 0.52954 0.66211 1.04329 Eigenvalues --- 1.57911 RFO step: Lambda=-4.04454778D-04 EMin= 3.13124219D-03 Quartic linear search produced a step of 1.08025. Iteration 1 RMS(Cart)= 0.03847845 RMS(Int)= 0.00081902 Iteration 2 RMS(Cart)= 0.00098217 RMS(Int)= 0.00025106 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69335 -0.00247 0.00104 -0.00048 0.00057 2.69392 R2 2.63114 -0.00057 -0.00130 0.00033 -0.00103 2.63011 R3 2.81170 0.00194 -0.00448 0.00026 -0.00423 2.80746 R4 2.63355 -0.00234 -0.00101 0.00014 -0.00092 2.63263 R5 2.81914 0.00011 0.00219 -0.00160 0.00070 2.81984 R6 2.65118 -0.00021 0.00187 -0.00014 0.00179 2.65297 R7 2.05504 0.00031 0.00070 0.00025 0.00095 2.05599 R8 2.63722 -0.00070 -0.00201 0.00032 -0.00158 2.63564 R9 2.06103 -0.00054 0.00021 -0.00034 -0.00013 2.06090 R10 2.65106 0.00000 0.00134 0.00015 0.00155 2.65260 R11 2.06035 -0.00034 0.00028 -0.00031 -0.00003 2.06032 R12 2.05267 0.00090 0.00002 0.00052 0.00054 2.05321 R13 2.09872 0.00123 -0.00450 0.00030 -0.00420 2.09453 R14 3.35112 0.00219 0.01091 0.00045 0.01127 3.36239 R15 2.10040 -0.00142 0.00180 0.00080 0.00259 2.10299 R16 3.38411 -0.00158 -0.00685 0.00236 -0.00459 3.37952 R17 2.09015 -0.00043 0.00160 -0.00019 0.00141 2.09157 R18 2.10019 -0.00022 0.00071 -0.00068 0.00003 2.10022 R19 2.74292 -0.00251 -0.00069 -0.00030 -0.00099 2.74193 R20 2.75272 -0.01389 0.00390 -0.00497 -0.00106 2.75166 A1 2.09962 -0.00007 -0.00195 -0.00088 -0.00272 2.09690 A2 1.99981 0.00047 0.00300 0.00178 0.00411 2.00392 A3 2.18366 -0.00041 -0.00110 -0.00091 -0.00146 2.18221 A4 2.09652 0.00011 0.00119 0.00031 0.00156 2.09808 A5 1.99219 0.00264 0.00488 0.00134 0.00567 1.99787 A6 2.19440 -0.00274 -0.00607 -0.00166 -0.00724 2.18716 A7 2.07946 0.00081 0.00012 0.00049 0.00049 2.07995 A8 2.10055 -0.00010 0.00101 0.00006 0.00112 2.10167 A9 2.10317 -0.00071 -0.00113 -0.00055 -0.00162 2.10155 A10 2.10577 -0.00046 -0.00098 -0.00045 -0.00139 2.10438 A11 2.08797 -0.00017 -0.00029 -0.00012 -0.00043 2.08754 A12 2.08944 0.00063 0.00127 0.00057 0.00182 2.09127 A13 2.10669 -0.00087 0.00032 -0.00036 -0.00001 2.10668 A14 2.08899 0.00081 0.00068 0.00055 0.00121 2.09021 A15 2.08750 0.00006 -0.00100 -0.00019 -0.00121 2.08629 A16 2.07826 0.00048 0.00133 0.00089 0.00208 2.08034 A17 2.10489 -0.00014 -0.00008 -0.00044 -0.00045 2.10444 A18 2.10003 -0.00034 -0.00125 -0.00045 -0.00163 2.09840 A19 1.94647 0.00020 0.01376 0.00002 0.01397 1.96045 A20 1.83878 -0.00261 0.00485 0.00041 0.00411 1.84290 A21 1.94787 0.00174 -0.00804 -0.00157 -0.00916 1.93872 A22 1.93339 0.00043 -0.00080 0.00370 0.00306 1.93644 A23 1.79885 0.00003 -0.00357 0.00068 -0.00299 1.79586 A24 2.00167 0.00036 -0.00558 -0.00317 -0.00851 1.99316 A25 1.83009 -0.00208 0.00525 0.00085 0.00517 1.83526 A26 1.95146 0.00063 -0.01476 0.00305 -0.01148 1.93998 A27 1.91789 0.00157 -0.00200 0.00256 0.00086 1.91875 A28 1.96922 0.00161 -0.00466 -0.00005 -0.00434 1.96487 A29 1.91530 0.00088 -0.00150 0.00309 0.00168 1.91698 A30 1.87984 -0.00248 0.01708 -0.00896 0.00801 1.88785 A31 1.68038 0.00263 0.00776 0.00216 0.00863 1.68901 A32 1.86265 0.00246 -0.00757 0.00363 -0.00374 1.85891 A33 1.98123 -0.00449 -0.00854 -0.00363 -0.01180 1.96943 A34 1.86996 0.00240 0.00185 0.00212 0.00438 1.87434 A35 1.92432 -0.00006 -0.01492 -0.00104 -0.01566 1.90865 A36 2.09697 -0.00170 0.01929 -0.00206 0.01707 2.11403 D1 -0.01112 0.00019 0.00213 -0.00099 0.00122 -0.00990 D2 -3.14069 -0.00084 0.00185 0.00018 0.00208 -3.13861 D3 -3.13892 0.00069 0.00669 -0.00104 0.00577 -3.13315 D4 0.01470 -0.00034 0.00641 0.00013 0.00663 0.02133 D5 0.00991 0.00012 -0.00116 0.00000 -0.00120 0.00871 D6 -3.12911 0.00001 0.00006 -0.00004 0.00001 -3.12910 D7 3.13617 -0.00043 -0.00620 0.00007 -0.00621 3.12996 D8 -0.00285 -0.00054 -0.00499 0.00004 -0.00499 -0.00784 D9 -1.85877 -0.00064 -0.05061 -0.01445 -0.06502 -1.92379 D10 0.23991 -0.00162 -0.04123 -0.00973 -0.05088 0.18903 D11 2.42282 -0.00188 -0.04980 -0.01434 -0.06420 2.35863 D12 1.29738 -0.00012 -0.04579 -0.01450 -0.06020 1.23718 D13 -2.88713 -0.00110 -0.03641 -0.00978 -0.04606 -2.93319 D14 -0.70421 -0.00136 -0.04498 -0.01439 -0.05938 -0.76359 D15 0.00490 -0.00037 -0.00152 0.00129 -0.00029 0.00461 D16 -3.13423 -0.00048 0.00082 0.00112 0.00191 -3.13232 D17 3.13298 0.00083 -0.00111 0.00000 -0.00114 3.13184 D18 -0.00616 0.00072 0.00123 -0.00017 0.00106 -0.00510 D19 -0.25858 0.00181 0.02976 0.00955 0.03956 -0.21902 D20 -2.39800 0.00082 0.04054 0.00733 0.04805 -2.34995 D21 1.79870 0.00248 0.02991 0.01490 0.04482 1.84352 D22 2.89583 0.00069 0.02940 0.01078 0.04039 2.93622 D23 0.75641 -0.00030 0.04017 0.00855 0.04888 0.80529 D24 -1.33008 0.00135 0.02954 0.01613 0.04565 -1.28443 D25 0.00226 0.00024 0.00000 -0.00061 -0.00060 0.00166 D26 -3.13968 0.00005 0.00033 -0.00024 0.00011 -3.13957 D27 3.14139 0.00036 -0.00234 -0.00044 -0.00280 3.13859 D28 -0.00055 0.00017 -0.00201 -0.00007 -0.00209 -0.00263 D29 -0.00342 0.00007 0.00098 -0.00039 0.00061 -0.00280 D30 3.13496 -0.00006 0.00119 -0.00041 0.00079 3.13575 D31 3.13852 0.00026 0.00064 -0.00076 -0.00010 3.13842 D32 -0.00629 0.00013 0.00086 -0.00078 0.00007 -0.00621 D33 -0.00275 -0.00025 -0.00039 0.00068 0.00029 -0.00246 D34 3.13628 -0.00014 -0.00160 0.00072 -0.00092 3.13536 D35 -3.14112 -0.00011 -0.00061 0.00070 0.00011 -3.14101 D36 -0.00210 0.00000 -0.00182 0.00074 -0.00110 -0.00320 D37 -0.34010 0.00205 0.05039 0.01349 0.06402 -0.27608 D38 -2.26064 -0.00202 0.04729 0.00962 0.05710 -2.20354 D39 1.67266 0.00192 0.03473 0.01227 0.04694 1.71960 D40 1.76717 0.00094 0.06933 0.01578 0.08510 1.85227 D41 -0.15336 -0.00312 0.06623 0.01191 0.07818 -0.07518 D42 -2.50325 0.00081 0.05367 0.01456 0.06802 -2.43523 D43 -2.48905 0.00152 0.06055 0.01718 0.07791 -2.41113 D44 1.87361 -0.00255 0.05745 0.01331 0.07099 1.94460 D45 -0.47628 0.00139 0.04489 0.01595 0.06083 -0.41545 D46 0.34688 -0.00226 -0.04768 -0.01322 -0.06087 0.28600 D47 2.26125 0.00188 -0.05253 -0.00806 -0.06067 2.20059 D48 -1.71149 0.00150 -0.03709 -0.00988 -0.04684 -1.75833 D49 2.47475 -0.00193 -0.06505 -0.00895 -0.07403 2.40072 D50 -1.89406 0.00222 -0.06989 -0.00378 -0.07382 -1.96789 D51 0.41638 0.00184 -0.05446 -0.00560 -0.06000 0.35638 D52 -1.71216 -0.00340 -0.04748 -0.01821 -0.06557 -1.77773 D53 0.20221 0.00075 -0.05232 -0.01305 -0.06536 0.13685 D54 2.51266 0.00037 -0.03689 -0.01486 -0.05154 2.46112 Item Value Threshold Converged? Maximum Force 0.013888 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.158572 0.001800 NO RMS Displacement 0.038433 0.001200 NO Predicted change in Energy=-3.623103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986009 -1.400172 0.075623 2 6 0 -2.603491 -1.411804 -0.271846 3 6 0 -1.891611 -0.217212 -0.355409 4 6 0 -2.551473 0.992754 -0.088058 5 6 0 -3.902259 1.002468 0.259112 6 6 0 -4.628901 -0.195455 0.344778 7 6 0 -4.623840 -2.740344 0.140839 8 6 0 -2.044465 -2.769504 -0.537900 9 1 0 -0.838525 -0.221503 -0.628717 10 1 0 -2.001499 1.932243 -0.153246 11 1 0 -4.400202 1.949339 0.469329 12 1 0 -5.679446 -0.179403 0.621556 13 1 0 -5.346391 -2.903315 -0.683695 14 16 0 -3.286620 -3.911020 0.055599 15 1 0 -5.258269 -2.837876 1.049925 16 8 0 -3.599937 -4.816189 -1.034265 17 8 0 -2.892906 -4.415577 1.363529 18 1 0 -1.067877 -2.904917 -0.034944 19 1 0 -1.894174 -2.910100 -1.630068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425562 0.000000 3 C 2.443703 1.393128 0.000000 4 C 2.794777 2.412132 1.403891 0.000000 5 C 2.411091 2.792387 2.430630 1.394721 0.000000 6 C 1.391796 2.441724 2.825508 2.432056 1.403698 7 C 1.485646 2.452986 3.752004 4.275876 3.813569 8 C 2.453788 1.492194 2.563369 3.822826 4.279533 9 H 3.433950 2.158536 1.087982 2.168161 3.416550 10 H 3.885313 3.399870 2.161736 1.090579 2.155786 11 H 3.397908 3.882627 3.415723 2.154886 1.090276 12 H 2.157788 3.431979 3.911980 3.414926 2.164850 13 H 2.164866 3.149242 4.388443 4.831740 4.269607 14 S 2.606512 2.611506 3.969785 4.960652 4.956086 15 H 2.152882 3.290685 4.491907 4.826539 4.148782 16 O 3.612490 3.628227 4.952759 5.978161 5.968333 17 O 3.456334 3.432326 4.645816 5.610144 5.620831 18 H 3.285115 2.154906 2.829310 4.170817 4.836099 19 H 3.092740 2.143078 2.979329 4.247599 4.786396 6 7 8 9 10 6 C 0.000000 7 C 2.553052 0.000000 8 C 3.752887 2.667342 0.000000 9 H 3.913480 4.611441 2.820434 0.000000 10 H 3.417364 5.366212 4.717651 2.493432 0.000000 11 H 2.160546 4.706489 5.369496 4.313212 2.478239 12 H 1.086512 2.811371 4.611513 4.999947 4.311226 13 H 2.984134 1.108375 3.307851 5.245570 5.903585 14 S 3.961156 1.779299 1.788365 4.480401 5.986558 15 H 2.806372 1.112856 3.585303 5.403460 5.899849 16 O 4.930691 2.595840 2.618166 5.375966 6.990890 17 O 4.675570 2.701390 2.654211 5.077379 6.587111 18 H 4.490687 3.564107 1.106809 2.757876 4.927856 19 H 4.329901 3.258221 1.111388 3.057066 5.063675 11 12 13 14 15 11 H 0.000000 12 H 2.488209 0.000000 13 H 5.076711 3.038799 0.000000 14 S 5.979552 4.468880 2.409291 0.000000 15 H 4.898040 2.725503 1.737091 2.455142 0.000000 16 O 6.976646 5.344707 2.613827 1.450967 3.317776 17 O 6.601794 5.124500 3.535201 1.456114 2.860494 18 H 5.909525 5.396850 4.327420 2.437881 4.329067 19 H 5.856773 5.182161 3.579591 2.404624 4.301710 16 17 18 19 16 O 0.000000 17 O 2.531758 0.000000 18 H 3.326099 2.751100 0.000000 19 H 2.626364 3.496504 1.796444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694357 0.712814 0.098970 2 6 0 -0.695364 -0.712710 0.109312 3 6 0 -1.896898 -1.413452 0.031318 4 6 0 -3.101298 -0.698290 -0.062886 5 6 0 -3.098706 0.696318 -0.080461 6 6 0 -1.893697 1.411869 -0.001043 7 6 0 0.652068 1.335973 0.176137 8 6 0 0.657813 -1.330916 0.224970 9 1 0 -1.902187 -2.501299 0.047620 10 1 0 -4.046147 -1.239660 -0.122401 11 1 0 -4.041421 1.238296 -0.159515 12 1 0 -1.900214 2.498174 -0.021226 13 1 0 0.827100 1.841336 1.146944 14 16 0 1.809075 0.006187 -0.066578 15 1 0 0.751320 2.166660 -0.557728 16 8 0 2.723396 0.044536 1.059412 17 8 0 2.302353 -0.071232 -1.434405 18 1 0 0.780223 -2.161868 -0.495836 19 1 0 0.802755 -1.736705 1.249426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5018396 0.6783654 0.6050553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0286637537 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002527 0.002319 -0.000335 Ang= 0.39 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) = -0.990814240867E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9971 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 0.005876246 0.002324155 -0.001428880 2 6 -0.004488015 0.000638194 -0.000850934 3 6 -0.001676389 -0.001837463 0.000009231 4 6 0.000433985 0.000009807 -0.000160239 5 6 -0.000227193 0.000660163 0.000186916 6 6 0.001421790 -0.000102733 -0.000375725 7 6 -0.004779851 -0.003122999 0.010294559 8 6 -0.002367387 0.001378985 0.004313420 9 1 0.000097565 0.000195039 0.000243390 10 1 0.000012387 -0.000676873 0.000050754 11 1 -0.000137373 -0.000440318 -0.000105991 12 1 -0.000841654 0.000128759 -0.000051927 13 1 -0.000673957 0.000945112 -0.001875207 14 16 0.005752607 0.003296485 -0.002652725 15 1 0.001916749 -0.001199193 -0.000686530 16 8 0.001273984 -0.003417724 0.006180957 17 8 -0.006986692 0.002898059 -0.011294043 18 1 0.000904731 -0.001182600 -0.002813376 19 1 0.004488466 -0.000494853 0.001016350 ------------------------------------------------------------------- Cartesian Forces: Max 0.011294043 RMS 0.003156249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013037994 RMS 0.001884837 Search for a local minimum. Step number 53 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 51 52 53 DE= -5.53D-04 DEPred=-3.62D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D+00 1.0032D+00 Trust test= 1.53D+00 RLast= 3.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00629 0.01747 0.01877 0.02085 Eigenvalues --- 0.02126 0.02139 0.02187 0.02197 0.02241 Eigenvalues --- 0.02760 0.03601 0.04919 0.05809 0.06949 Eigenvalues --- 0.07752 0.09233 0.09913 0.10673 0.12038 Eigenvalues --- 0.13189 0.16000 0.16006 0.16042 0.16166 Eigenvalues --- 0.20147 0.21544 0.22283 0.23064 0.24460 Eigenvalues --- 0.24638 0.26234 0.27788 0.29397 0.33145 Eigenvalues --- 0.33636 0.33725 0.33777 0.34064 0.36975 Eigenvalues --- 0.39511 0.41828 0.43133 0.44186 0.45363 Eigenvalues --- 0.46758 0.49203 0.52935 0.65727 1.03125 Eigenvalues --- 1.32543 RFO step: Lambda=-4.60304445D-04 EMin= 2.29921077D-03 Quartic linear search produced a step of 1.12950. Iteration 1 RMS(Cart)= 0.05180507 RMS(Int)= 0.00144673 Iteration 2 RMS(Cart)= 0.00175282 RMS(Int)= 0.00045943 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00045943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 -0.00290 0.00064 -0.00163 -0.00096 2.69296 R2 2.63011 -0.00005 -0.00116 0.00069 -0.00057 2.62954 R3 2.80746 0.00267 -0.00478 0.00149 -0.00323 2.80423 R4 2.63263 -0.00207 -0.00104 0.00036 -0.00078 2.63186 R5 2.81984 0.00007 0.00079 -0.00117 -0.00024 2.81960 R6 2.65297 -0.00071 0.00203 -0.00136 0.00077 2.65374 R7 2.05599 0.00003 0.00107 -0.00017 0.00090 2.05689 R8 2.63564 -0.00040 -0.00179 0.00034 -0.00124 2.63440 R9 2.06090 -0.00058 -0.00015 -0.00052 -0.00067 2.06022 R10 2.65260 -0.00051 0.00175 -0.00126 0.00059 2.65320 R11 2.06032 -0.00034 -0.00003 -0.00043 -0.00046 2.05987 R12 2.05321 0.00080 0.00060 0.00036 0.00097 2.05418 R13 2.09453 0.00170 -0.00474 0.00103 -0.00371 2.09081 R14 3.36239 -0.00010 0.01273 -0.00139 0.01118 3.37357 R15 2.10299 -0.00155 0.00293 -0.00073 0.00220 2.10520 R16 3.37952 -0.00081 -0.00518 0.00113 -0.00423 3.37529 R17 2.09157 -0.00034 0.00159 -0.00028 0.00131 2.09288 R18 2.10022 -0.00033 0.00003 -0.00083 -0.00079 2.09942 R19 2.74193 -0.00279 -0.00112 -0.00132 -0.00243 2.73950 R20 2.75166 -0.01304 -0.00120 -0.00428 -0.00548 2.74618 A1 2.09690 0.00016 -0.00307 0.00009 -0.00281 2.09409 A2 2.00392 0.00042 0.00464 0.00161 0.00507 2.00899 A3 2.18221 -0.00058 -0.00165 -0.00164 -0.00230 2.17991 A4 2.09808 -0.00008 0.00176 -0.00045 0.00145 2.09953 A5 1.99787 0.00221 0.00641 0.00136 0.00668 2.00454 A6 2.18716 -0.00212 -0.00818 -0.00089 -0.00812 2.17904 A7 2.07995 0.00083 0.00055 0.00047 0.00079 2.08074 A8 2.10167 -0.00019 0.00127 -0.00024 0.00114 2.10281 A9 2.10155 -0.00063 -0.00183 -0.00022 -0.00194 2.09961 A10 2.10438 -0.00029 -0.00157 0.00003 -0.00146 2.10292 A11 2.08754 -0.00020 -0.00049 -0.00009 -0.00061 2.08692 A12 2.09127 0.00049 0.00206 0.00005 0.00207 2.09334 A13 2.10668 -0.00092 -0.00001 -0.00044 -0.00038 2.10631 A14 2.09021 0.00078 0.00137 0.00030 0.00164 2.09184 A15 2.08629 0.00013 -0.00137 0.00014 -0.00126 2.08503 A16 2.08034 0.00030 0.00235 0.00029 0.00240 2.08274 A17 2.10444 -0.00005 -0.00051 -0.00033 -0.00072 2.10372 A18 2.09840 -0.00025 -0.00184 0.00004 -0.00168 2.09672 A19 1.96045 -0.00045 0.01578 -0.00339 0.01280 1.97325 A20 1.84290 -0.00231 0.00464 -0.00037 0.00224 1.84514 A21 1.93872 0.00200 -0.01034 0.00075 -0.00893 1.92979 A22 1.93644 0.00064 0.00345 0.00238 0.00624 1.94269 A23 1.79586 0.00025 -0.00338 0.00255 -0.00101 1.79485 A24 1.99316 0.00000 -0.00962 -0.00203 -0.01122 1.98194 A25 1.83526 -0.00208 0.00584 0.00076 0.00477 1.84003 A26 1.93998 0.00091 -0.01296 0.00409 -0.00834 1.93164 A27 1.91875 0.00152 0.00098 0.00281 0.00429 1.92304 A28 1.96487 0.00149 -0.00490 -0.00005 -0.00427 1.96061 A29 1.91698 0.00103 0.00190 0.00353 0.00565 1.92263 A30 1.88785 -0.00272 0.00904 -0.01053 -0.00172 1.88613 A31 1.68901 0.00252 0.00975 0.00273 0.01005 1.69905 A32 1.85891 0.00262 -0.00423 0.00736 0.00356 1.86247 A33 1.96943 -0.00392 -0.01333 -0.00448 -0.01717 1.95226 A34 1.87434 0.00214 0.00495 -0.00255 0.00298 1.87733 A35 1.90865 0.00099 -0.01769 0.00303 -0.01405 1.89460 A36 2.11403 -0.00292 0.01928 -0.00453 0.01443 2.12846 D1 -0.00990 0.00029 0.00137 -0.00151 -0.00003 -0.00993 D2 -3.13861 -0.00068 0.00234 -0.00259 -0.00016 -3.13877 D3 -3.13315 0.00064 0.00652 -0.00485 0.00184 -3.13131 D4 0.02133 -0.00032 0.00749 -0.00593 0.00170 0.02303 D5 0.00871 0.00003 -0.00136 0.00046 -0.00096 0.00775 D6 -3.12910 -0.00009 0.00001 -0.00034 -0.00033 -3.12943 D7 3.12996 -0.00035 -0.00701 0.00421 -0.00293 3.12703 D8 -0.00784 -0.00047 -0.00564 0.00341 -0.00231 -0.01015 D9 -1.92379 -0.00031 -0.07344 -0.00725 -0.08057 -2.00436 D10 0.18903 -0.00128 -0.05747 -0.00652 -0.06390 0.12513 D11 2.35863 -0.00160 -0.07251 -0.00881 -0.08146 2.27717 D12 1.23718 0.00005 -0.06800 -0.01080 -0.07860 1.15858 D13 -2.93319 -0.00092 -0.05203 -0.01007 -0.06193 -2.99512 D14 -0.76359 -0.00123 -0.06707 -0.01236 -0.07949 -0.84308 D15 0.00461 -0.00040 -0.00033 0.00131 0.00090 0.00551 D16 -3.13232 -0.00052 0.00216 0.00059 0.00272 -3.12960 D17 3.13184 0.00071 -0.00129 0.00254 0.00117 3.13301 D18 -0.00510 0.00059 0.00120 0.00181 0.00299 -0.00211 D19 -0.21902 0.00173 0.04468 0.01531 0.06031 -0.15870 D20 -2.34995 0.00071 0.05427 0.01260 0.06718 -2.28278 D21 1.84352 0.00254 0.05062 0.02129 0.07186 1.91538 D22 2.93622 0.00069 0.04562 0.01417 0.06008 2.99630 D23 0.80529 -0.00032 0.05521 0.01145 0.06695 0.87223 D24 -1.28443 0.00150 0.05156 0.02015 0.07163 -1.21280 D25 0.00166 0.00020 -0.00068 -0.00009 -0.00076 0.00090 D26 -3.13957 0.00005 0.00013 -0.00013 0.00003 -3.13954 D27 3.13859 0.00033 -0.00317 0.00063 -0.00257 3.13602 D28 -0.00263 0.00017 -0.00236 0.00060 -0.00178 -0.00441 D29 -0.00280 0.00011 0.00069 -0.00097 -0.00024 -0.00304 D30 3.13575 -0.00002 0.00089 -0.00080 0.00010 3.13585 D31 3.13842 0.00027 -0.00011 -0.00093 -0.00102 3.13740 D32 -0.00621 0.00014 0.00008 -0.00076 -0.00069 -0.00690 D33 -0.00246 -0.00022 0.00033 0.00077 0.00109 -0.00137 D34 3.13536 -0.00010 -0.00104 0.00156 0.00047 3.13583 D35 -3.14101 -0.00009 0.00013 0.00060 0.00075 -3.14026 D36 -0.00320 0.00003 -0.00124 0.00140 0.00013 -0.00307 D37 -0.27608 0.00179 0.07231 0.01363 0.08610 -0.18999 D38 -2.20354 -0.00202 0.06449 0.01363 0.07835 -2.12518 D39 1.71960 0.00296 0.05302 0.01704 0.06988 1.78948 D40 1.85227 0.00016 0.09612 0.01064 0.10674 1.95901 D41 -0.07518 -0.00365 0.08830 0.01063 0.09900 0.02381 D42 -2.43523 0.00133 0.07683 0.01405 0.09052 -2.34471 D43 -2.41113 0.00092 0.08800 0.01420 0.10248 -2.30865 D44 1.94460 -0.00290 0.08018 0.01420 0.09474 2.03934 D45 -0.41545 0.00208 0.06871 0.01761 0.08627 -0.32918 D46 0.28600 -0.00196 -0.06876 -0.01635 -0.08510 0.20090 D47 2.20059 0.00231 -0.06852 -0.00802 -0.07672 2.12387 D48 -1.75833 0.00091 -0.05291 -0.01360 -0.06630 -1.82463 D49 2.40072 -0.00136 -0.08362 -0.01088 -0.09462 2.30610 D50 -1.96789 0.00292 -0.08338 -0.00255 -0.08624 -2.05412 D51 0.35638 0.00152 -0.06777 -0.00813 -0.07582 0.28057 D52 -1.77773 -0.00311 -0.07406 -0.02184 -0.09572 -1.87345 D53 0.13685 0.00116 -0.07383 -0.01351 -0.08734 0.04951 D54 2.46112 -0.00023 -0.05821 -0.01909 -0.07692 2.38420 Item Value Threshold Converged? Maximum Force 0.013038 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.205689 0.001800 NO RMS Displacement 0.051742 0.001200 NO Predicted change in Energy=-4.129626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986304 -1.402224 0.085889 2 6 0 -2.603663 -1.413702 -0.258997 3 6 0 -1.894746 -0.219138 -0.359582 4 6 0 -2.556925 0.993979 -0.110731 5 6 0 -3.907619 1.004730 0.234125 6 6 0 -4.630759 -0.194463 0.335370 7 6 0 -4.624357 -2.739080 0.174061 8 6 0 -2.030129 -2.768874 -0.505656 9 1 0 -0.841373 -0.223612 -0.633680 10 1 0 -2.008031 1.932628 -0.189712 11 1 0 -4.410015 1.951980 0.430319 12 1 0 -5.682319 -0.176048 0.610152 13 1 0 -5.405683 -2.897795 -0.593067 14 16 0 -3.297196 -3.920676 0.002415 15 1 0 -5.190165 -2.840545 1.128320 16 8 0 -3.621152 -4.747957 -1.143111 17 8 0 -2.914656 -4.494223 1.281690 18 1 0 -1.087618 -2.903488 0.060129 19 1 0 -1.805184 -2.899081 -1.585792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425053 0.000000 3 C 2.443922 1.392718 0.000000 4 C 2.797065 2.412694 1.404300 0.000000 5 C 2.412799 2.791466 2.429402 1.394064 0.000000 6 C 1.391492 2.439044 2.823001 2.431499 1.404011 7 C 1.483936 2.455071 3.753086 4.276810 3.812274 8 C 2.458511 1.492070 2.557503 3.820018 4.279291 9 H 3.434748 2.159251 1.088460 2.167745 3.415226 10 H 3.887257 3.399633 2.161432 1.090223 2.156170 11 H 3.398360 3.881479 3.415300 2.155098 1.090035 12 H 2.157504 3.430063 3.909980 3.414194 2.164531 13 H 2.170795 3.188331 4.422262 4.847058 4.261238 14 S 2.612362 2.614238 3.974832 4.971381 4.968494 15 H 2.145859 3.263514 4.466029 4.813810 4.150982 16 O 3.582974 3.596415 4.909643 5.930279 5.922183 17 O 3.484082 3.458330 4.691519 5.673374 5.685232 18 H 3.264481 2.149348 2.834317 4.168729 4.822536 19 H 3.129279 2.145765 2.948510 4.230465 4.792919 6 7 8 9 10 6 C 0.000000 7 C 2.549732 0.000000 8 C 3.754755 2.681962 0.000000 9 H 3.911439 4.614216 2.812097 0.000000 10 H 3.417446 5.366782 4.712158 2.491499 0.000000 11 H 2.159853 4.702941 5.369019 4.312830 2.480795 12 H 1.087024 2.806882 4.615870 4.998413 4.311229 13 H 2.961504 1.106411 3.379145 5.290163 5.919437 14 S 3.971638 1.785214 1.786124 4.483744 5.996668 15 H 2.818413 1.114022 3.558207 5.372613 5.886117 16 O 4.892803 2.603258 2.618105 5.334453 6.938397 17 O 4.725301 2.688949 2.637010 5.119108 6.655180 18 H 4.468604 3.542391 1.107503 2.779162 4.929260 19 H 4.357717 3.327224 1.110968 2.998931 5.033449 11 12 13 14 15 11 H 0.000000 12 H 2.485880 0.000000 13 H 5.055590 2.988674 0.000000 14 S 5.992458 4.481115 2.417975 0.000000 15 H 4.905521 2.758669 1.735771 2.453096 0.000000 16 O 6.927275 5.312691 2.628725 1.449681 3.355506 17 O 6.671917 5.172771 3.502643 1.453216 2.817111 18 H 5.894992 5.371473 4.367194 2.433153 4.239798 19 H 5.863672 5.221997 3.734849 2.406690 4.339116 16 17 18 19 16 O 0.000000 17 O 2.538341 0.000000 18 H 3.356881 2.713065 0.000000 19 H 2.629077 3.463793 1.795544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695210 0.715065 0.070081 2 6 0 -0.695005 -0.709964 0.078270 3 6 0 -1.896100 -1.412992 0.025493 4 6 0 -3.104657 -0.701076 -0.042522 5 6 0 -3.104492 0.692899 -0.058242 6 6 0 -1.898617 1.409866 -0.002811 7 6 0 0.647517 1.345169 0.116145 8 6 0 0.656549 -1.336367 0.163079 9 1 0 -1.900078 -2.501306 0.042815 10 1 0 -4.048349 -1.245562 -0.082121 11 1 0 -4.048367 1.234993 -0.116642 12 1 0 -1.908607 2.496692 -0.021027 13 1 0 0.824081 1.921672 1.043839 14 16 0 1.816231 0.005653 -0.047542 15 1 0 0.743860 2.119726 -0.678728 16 8 0 2.660703 0.042959 1.130188 17 8 0 2.370150 -0.068146 -1.389021 18 1 0 0.773888 -2.119429 -0.611264 19 1 0 0.797147 -1.811350 1.157500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5015211 0.6776192 0.6036943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9939986432 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000310 0.003346 -0.000394 Ang= -0.39 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) = -0.997168523983E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9971 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 0.006170506 0.002616725 -0.001874989 2 6 -0.003980252 0.000213079 -0.001100671 3 6 -0.001466197 -0.000864205 -0.000070947 4 6 0.000817059 -0.000402388 -0.000301131 5 6 -0.000686570 0.000405881 0.000279049 6 6 0.000789048 0.000474106 -0.000110336 7 6 -0.002921706 -0.005855600 0.010452879 8 6 -0.002676710 0.001529069 0.002980268 9 1 -0.000115597 0.000065690 0.000367498 10 1 -0.000009047 -0.000512089 0.000089890 11 1 -0.000100822 -0.000289428 -0.000114262 12 1 -0.000668835 0.000091769 -0.000132034 13 1 -0.000508848 0.001333533 -0.002477056 14 16 0.003584147 0.008287936 -0.002594871 15 1 0.001646627 -0.001358324 -0.000982662 16 8 0.001132877 -0.004568636 0.006120492 17 8 -0.006381838 0.000606920 -0.008956298 18 1 0.001314320 -0.001433544 -0.002745413 19 1 0.004061838 -0.000340493 0.001170596 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452879 RMS 0.003119280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009803749 RMS 0.001695890 Search for a local minimum. Step number 54 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 53 54 DE= -6.35D-04 DEPred=-4.13D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D+00 1.3384D+00 Trust test= 1.54D+00 RLast= 4.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 ITU= 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00627 0.01749 0.01875 0.02085 Eigenvalues --- 0.02125 0.02139 0.02188 0.02196 0.02241 Eigenvalues --- 0.02742 0.03627 0.04989 0.05820 0.06770 Eigenvalues --- 0.07726 0.09072 0.09837 0.10340 0.12212 Eigenvalues --- 0.13594 0.15999 0.16008 0.16042 0.16170 Eigenvalues --- 0.20406 0.21649 0.22304 0.23231 0.24509 Eigenvalues --- 0.25113 0.26107 0.27378 0.28637 0.33158 Eigenvalues --- 0.33638 0.33730 0.33776 0.34106 0.36823 Eigenvalues --- 0.39266 0.41683 0.43240 0.44057 0.45402 Eigenvalues --- 0.46761 0.49344 0.52938 0.64500 0.85904 Eigenvalues --- 1.15695 RFO step: Lambda=-5.89598596D-04 EMin= 1.68820934D-03 Quartic linear search produced a step of 1.06417. Iteration 1 RMS(Cart)= 0.06452311 RMS(Int)= 0.00221138 Iteration 2 RMS(Cart)= 0.00268512 RMS(Int)= 0.00073524 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00073523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69296 -0.00289 -0.00102 -0.00158 -0.00256 2.69040 R2 2.62954 0.00050 -0.00061 0.00142 0.00065 2.63019 R3 2.80423 0.00325 -0.00344 0.00224 -0.00105 2.80318 R4 2.63186 -0.00152 -0.00083 0.00116 0.00017 2.63203 R5 2.81960 0.00013 -0.00025 -0.00244 -0.00252 2.81709 R6 2.65374 -0.00082 0.00082 -0.00141 -0.00042 2.65332 R7 2.05689 -0.00020 0.00096 -0.00025 0.00071 2.05760 R8 2.63440 0.00003 -0.00132 0.00150 0.00051 2.63491 R9 2.06022 -0.00045 -0.00071 -0.00022 -0.00093 2.05929 R10 2.65320 -0.00067 0.00063 -0.00092 -0.00012 2.65308 R11 2.05987 -0.00023 -0.00049 -0.00026 -0.00075 2.05912 R12 2.05418 0.00062 0.00103 0.00025 0.00128 2.05546 R13 2.09081 0.00189 -0.00395 0.00255 -0.00140 2.08942 R14 3.37357 -0.00237 0.01189 -0.00546 0.00615 3.37972 R15 2.10520 -0.00155 0.00234 -0.00014 0.00221 2.10740 R16 3.37529 -0.00007 -0.00451 0.00467 -0.00013 3.37516 R17 2.09288 -0.00011 0.00139 -0.00016 0.00123 2.09411 R18 2.09942 -0.00028 -0.00085 -0.00092 -0.00177 2.09766 R19 2.73950 -0.00248 -0.00259 0.00014 -0.00245 2.73705 R20 2.74618 -0.00980 -0.00583 -0.00432 -0.01015 2.73603 A1 2.09409 0.00042 -0.00299 0.00074 -0.00198 2.09211 A2 2.00899 0.00027 0.00539 0.00101 0.00455 2.01354 A3 2.17991 -0.00069 -0.00244 -0.00170 -0.00256 2.17735 A4 2.09953 -0.00026 0.00154 -0.00095 0.00085 2.10037 A5 2.00454 0.00154 0.00710 0.00032 0.00560 2.01014 A6 2.17904 -0.00127 -0.00864 0.00062 -0.00646 2.17258 A7 2.08074 0.00077 0.00085 0.00068 0.00115 2.08189 A8 2.10281 -0.00030 0.00121 -0.00099 0.00041 2.10322 A9 2.09961 -0.00047 -0.00206 0.00032 -0.00156 2.09805 A10 2.10292 -0.00013 -0.00155 0.00017 -0.00126 2.10166 A11 2.08692 -0.00017 -0.00065 0.00035 -0.00037 2.08656 A12 2.09334 0.00030 0.00221 -0.00052 0.00162 2.09496 A13 2.10631 -0.00089 -0.00040 -0.00064 -0.00092 2.10539 A14 2.09184 0.00066 0.00174 -0.00019 0.00149 2.09333 A15 2.08503 0.00023 -0.00134 0.00083 -0.00057 2.08446 A16 2.08274 0.00009 0.00256 -0.00002 0.00216 2.08490 A17 2.10372 0.00002 -0.00077 -0.00064 -0.00122 2.10251 A18 2.09672 -0.00011 -0.00179 0.00066 -0.00094 2.09577 A19 1.97325 -0.00104 0.01362 -0.00735 0.00710 1.98035 A20 1.84514 -0.00175 0.00239 0.00125 0.00052 1.84566 A21 1.92979 0.00205 -0.00950 0.00193 -0.00668 1.92311 A22 1.94269 0.00068 0.00664 0.00256 0.01002 1.95270 A23 1.79485 0.00045 -0.00108 0.00260 0.00120 1.79605 A24 1.98194 -0.00030 -0.01194 -0.00128 -0.01252 1.96942 A25 1.84003 -0.00187 0.00508 0.00098 0.00299 1.84301 A26 1.93164 0.00108 -0.00887 0.00800 0.00009 1.93174 A27 1.92304 0.00126 0.00456 0.00399 0.00931 1.93235 A28 1.96061 0.00122 -0.00454 0.00021 -0.00332 1.95728 A29 1.92263 0.00103 0.00602 0.00363 0.01014 1.93277 A30 1.88613 -0.00260 -0.00183 -0.01599 -0.01820 1.86793 A31 1.69905 0.00224 0.01069 0.00100 0.00774 1.70679 A32 1.86247 0.00237 0.00379 0.00676 0.01131 1.87378 A33 1.95226 -0.00312 -0.01827 0.00049 -0.01683 1.93544 A34 1.87733 0.00199 0.00317 0.00228 0.00619 1.88351 A35 1.89460 0.00196 -0.01495 0.00597 -0.00792 1.88669 A36 2.12846 -0.00392 0.01536 -0.01335 0.00148 2.12995 D1 -0.00993 0.00034 -0.00003 -0.00079 -0.00072 -0.01065 D2 -3.13877 -0.00047 -0.00017 0.00009 0.00001 -3.13876 D3 -3.13131 0.00057 0.00195 -0.00348 -0.00137 -3.13268 D4 0.02303 -0.00025 0.00181 -0.00259 -0.00063 0.02240 D5 0.00775 -0.00005 -0.00102 -0.00011 -0.00118 0.00657 D6 -3.12943 -0.00016 -0.00035 -0.00100 -0.00135 -3.13078 D7 3.12703 -0.00028 -0.00312 0.00289 -0.00039 3.12664 D8 -0.01015 -0.00040 -0.00246 0.00200 -0.00055 -0.01071 D9 -2.00436 -0.00001 -0.08574 -0.00937 -0.09484 -2.09920 D10 0.12513 -0.00098 -0.06800 -0.00973 -0.07767 0.04746 D11 2.27717 -0.00126 -0.08668 -0.00937 -0.09634 2.18083 D12 1.15858 0.00021 -0.08364 -0.01224 -0.09553 1.06305 D13 -2.99512 -0.00075 -0.06590 -0.01260 -0.07836 -3.07348 D14 -0.84308 -0.00104 -0.08459 -0.01224 -0.09704 -0.94011 D15 0.00551 -0.00039 0.00096 0.00116 0.00204 0.00755 D16 -3.12960 -0.00052 0.00289 -0.00061 0.00226 -3.12734 D17 3.13301 0.00053 0.00125 0.00018 0.00133 3.13434 D18 -0.00211 0.00040 0.00318 -0.00159 0.00156 -0.00055 D19 -0.15870 0.00147 0.06418 0.01396 0.07841 -0.08030 D20 -2.28278 0.00054 0.07149 0.00864 0.08053 -2.20225 D21 1.91538 0.00227 0.07647 0.02088 0.09715 2.01253 D22 2.99630 0.00060 0.06394 0.01490 0.07911 3.07541 D23 0.87223 -0.00033 0.07124 0.00959 0.08123 0.95346 D24 -1.21280 0.00141 0.07622 0.02182 0.09786 -1.11495 D25 0.00090 0.00015 -0.00081 -0.00064 -0.00143 -0.00053 D26 -3.13954 0.00003 0.00003 -0.00051 -0.00045 -3.13998 D27 3.13602 0.00029 -0.00273 0.00112 -0.00165 3.13437 D28 -0.00441 0.00017 -0.00189 0.00126 -0.00066 -0.00508 D29 -0.00304 0.00014 -0.00025 -0.00026 -0.00048 -0.00351 D30 3.13585 0.00003 0.00011 -0.00002 0.00009 3.13594 D31 3.13740 0.00026 -0.00109 -0.00040 -0.00147 3.13593 D32 -0.00690 0.00015 -0.00073 -0.00016 -0.00090 -0.00781 D33 -0.00137 -0.00018 0.00116 0.00064 0.00178 0.00042 D34 3.13583 -0.00007 0.00050 0.00152 0.00195 3.13778 D35 -3.14026 -0.00007 0.00080 0.00040 0.00122 -3.13905 D36 -0.00307 0.00004 0.00014 0.00128 0.00138 -0.00168 D37 -0.18999 0.00148 0.09162 0.01581 0.10750 -0.08249 D38 -2.12518 -0.00208 0.08338 0.01129 0.09492 -2.03026 D39 1.78948 0.00380 0.07436 0.02316 0.09713 1.88661 D40 1.95901 -0.00053 0.11359 0.00914 0.12261 2.08162 D41 0.02381 -0.00409 0.10535 0.00462 0.11003 0.13385 D42 -2.34471 0.00180 0.09633 0.01649 0.11225 -2.23246 D43 -2.30865 0.00031 0.10906 0.01332 0.12273 -2.18592 D44 2.03934 -0.00325 0.10082 0.00880 0.11015 2.14949 D45 -0.32918 0.00263 0.09181 0.02067 0.11237 -0.21681 D46 0.20090 -0.00159 -0.09056 -0.01689 -0.10749 0.09341 D47 2.12387 0.00233 -0.08164 -0.00864 -0.09060 2.03327 D48 -1.82463 0.00025 -0.07056 -0.01970 -0.08995 -1.91458 D49 2.30610 -0.00078 -0.10069 -0.00639 -0.10735 2.19875 D50 -2.05412 0.00315 -0.09177 0.00186 -0.09045 -2.14457 D51 0.28057 0.00107 -0.08068 -0.00920 -0.08980 0.19076 D52 -1.87345 -0.00255 -0.10186 -0.02405 -0.12569 -1.99914 D53 0.04951 0.00137 -0.09294 -0.01580 -0.10879 -0.05928 D54 2.38420 -0.00071 -0.08186 -0.02687 -0.10815 2.27605 Item Value Threshold Converged? Maximum Force 0.009804 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.234792 0.001800 NO RMS Displacement 0.064446 0.001200 NO Predicted change in Energy=-4.756741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984184 -1.403860 0.101877 2 6 0 -2.602651 -1.414932 -0.241869 3 6 0 -1.899128 -0.219392 -0.367007 4 6 0 -2.564882 0.996077 -0.141544 5 6 0 -3.915843 1.007601 0.203334 6 6 0 -4.632876 -0.193121 0.326629 7 6 0 -4.621137 -2.738571 0.217014 8 6 0 -2.015029 -2.767034 -0.462821 9 1 0 -0.845791 -0.224176 -0.642731 10 1 0 -2.019035 1.934119 -0.239735 11 1 0 -4.423497 1.955113 0.381719 12 1 0 -5.685593 -0.173859 0.599590 13 1 0 -5.466396 -2.884694 -0.480621 14 16 0 -3.313424 -3.926224 -0.062259 15 1 0 -5.101430 -2.850767 1.217204 16 8 0 -3.644593 -4.658268 -1.267358 17 8 0 -2.953405 -4.596936 1.169322 18 1 0 -1.116517 -2.911350 0.169522 19 1 0 -1.692483 -2.887317 -1.518124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423699 0.000000 3 C 2.443415 1.392810 0.000000 4 C 2.798816 2.413391 1.404075 0.000000 5 C 2.414562 2.791297 2.428567 1.394334 0.000000 6 C 1.391834 2.436765 2.820496 2.431044 1.403948 7 C 1.483381 2.457007 3.754555 4.278358 3.812011 8 C 2.460630 1.490738 2.552077 3.816617 4.278402 9 H 3.434474 2.159895 1.088837 2.166906 3.414428 10 H 3.888523 3.399523 2.160598 1.089731 2.156994 11 H 3.399119 3.880921 3.414894 2.155923 1.089640 12 H 2.157641 3.428243 3.908158 3.414215 2.164459 13 H 2.174655 3.227730 4.454452 4.857380 4.245229 14 S 2.615182 2.616113 3.979159 4.979523 4.977557 15 H 2.141432 3.230234 4.437184 4.804007 4.161796 16 O 3.547012 3.557597 4.853957 5.865565 5.859913 17 O 3.521034 3.498519 4.757594 5.757701 5.768037 18 H 3.240465 2.148745 2.854292 4.178817 4.816175 19 H 3.174420 2.150617 2.913006 4.211509 4.803867 6 7 8 9 10 6 C 0.000000 7 C 2.547836 0.000000 8 C 3.755181 2.693471 0.000000 9 H 3.909301 4.616772 2.804570 0.000000 10 H 3.417321 5.367829 4.706445 2.489407 0.000000 11 H 2.159117 4.700730 5.367741 4.312631 2.483562 12 H 1.087701 2.803066 4.618043 4.996957 4.311807 13 H 2.931036 1.105671 3.453419 5.334288 5.929864 14 S 3.978472 1.788470 1.786057 4.486794 6.004212 15 H 2.841786 1.115190 3.515020 5.335617 5.875284 16 O 4.843039 2.615766 2.622885 5.280589 6.867169 17 O 4.787937 2.672404 2.625448 5.181371 6.746345 18 H 4.447272 3.509198 1.108155 2.820275 4.945766 19 H 4.394054 3.407322 1.110031 2.928400 4.998717 11 12 13 14 15 11 H 0.000000 12 H 2.484527 0.000000 13 H 5.025435 2.926351 0.000000 14 S 6.001625 4.488371 2.427983 0.000000 15 H 4.924847 2.808653 1.736940 2.447570 0.000000 16 O 6.860245 5.268880 2.661482 1.448386 3.400365 17 O 6.760979 5.230015 3.459655 1.447847 2.768648 18 H 5.887581 5.343713 4.398278 2.431068 4.120781 19 H 5.875115 5.271859 3.913929 2.413777 4.370844 16 17 18 19 16 O 0.000000 17 O 2.533557 0.000000 18 H 3.392273 2.686067 0.000000 19 H 2.647618 3.425651 1.783386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695877 0.715421 0.032866 2 6 0 -0.695596 -0.708274 0.035846 3 6 0 -1.897275 -1.412160 0.015014 4 6 0 -3.108376 -0.702540 -0.018192 5 6 0 -3.109515 0.691747 -0.029575 6 6 0 -1.902450 1.408268 -0.003834 7 6 0 0.644289 1.351219 0.044459 8 6 0 0.652999 -1.341998 0.080394 9 1 0 -1.900454 -2.500881 0.030605 10 1 0 -4.051156 -1.248852 -0.033061 11 1 0 -4.053816 1.234554 -0.060721 12 1 0 -1.913700 2.495836 -0.016577 13 1 0 0.814470 2.003737 0.920684 14 16 0 1.820527 0.005659 -0.023051 15 1 0 0.743234 2.056130 -0.814004 16 8 0 2.579773 0.033092 1.210081 17 8 0 2.462790 -0.054141 -1.319270 18 1 0 0.773767 -2.064064 -0.751498 19 1 0 0.789522 -1.908721 1.025040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5058122 0.6767545 0.6021458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9636646344 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002198 0.004502 -0.000254 Ang= -0.57 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) = -0.100452078278 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9971 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 0.005418680 0.002947384 -0.001926310 2 6 -0.003050813 0.000187241 -0.001291684 3 6 -0.001139122 -0.000194131 -0.000042387 4 6 0.000581418 -0.000672166 -0.000274224 5 6 -0.000626721 -0.000008281 0.000247288 6 6 0.000260765 0.000756080 0.000075152 7 6 -0.001468128 -0.007253282 0.009418027 8 6 -0.002397136 0.000261742 0.001584182 9 1 -0.000274044 -0.000042970 0.000431083 10 1 -0.000017643 -0.000273168 0.000123529 11 1 -0.000074354 -0.000103844 -0.000127810 12 1 -0.000387454 0.000065410 -0.000195505 13 1 -0.000126520 0.001442106 -0.002542576 14 16 0.001939368 0.012072182 -0.003932896 15 1 0.001228042 -0.001325364 -0.001361920 16 8 0.000727337 -0.004673844 0.005223143 17 8 -0.004678341 -0.001849155 -0.004406769 18 1 0.001284893 -0.001198346 -0.001906936 19 1 0.002799774 -0.000137596 0.000906612 ------------------------------------------------------------------- Cartesian Forces: Max 0.012072182 RMS 0.002952459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004055219 RMS 0.001347114 Search for a local minimum. Step number 55 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 54 55 DE= -7.35D-04 DEPred=-4.76D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 5.0454D+00 1.6427D+00 Trust test= 1.55D+00 RLast= 5.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00628 0.01750 0.01873 0.02085 Eigenvalues --- 0.02125 0.02139 0.02188 0.02197 0.02241 Eigenvalues --- 0.02727 0.03638 0.04983 0.05827 0.06548 Eigenvalues --- 0.07668 0.08589 0.09544 0.10252 0.12226 Eigenvalues --- 0.13861 0.15996 0.16009 0.16044 0.16177 Eigenvalues --- 0.19944 0.20722 0.22031 0.22947 0.24459 Eigenvalues --- 0.25179 0.26328 0.26752 0.28228 0.33171 Eigenvalues --- 0.33637 0.33734 0.33774 0.34136 0.36545 Eigenvalues --- 0.38819 0.41452 0.43190 0.43596 0.45263 Eigenvalues --- 0.46619 0.49073 0.52923 0.61448 0.71416 Eigenvalues --- 1.18563 RFO step: Lambda=-5.02111070D-04 EMin= 1.43612911D-03 Quartic linear search produced a step of 0.98215. Iteration 1 RMS(Cart)= 0.06437830 RMS(Int)= 0.00226122 Iteration 2 RMS(Cart)= 0.00267785 RMS(Int)= 0.00086562 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00086561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69040 -0.00242 -0.00251 -0.00221 -0.00467 2.68573 R2 2.63019 0.00062 0.00064 0.00139 0.00184 2.63202 R3 2.80318 0.00336 -0.00103 0.00403 0.00324 2.80643 R4 2.63203 -0.00109 0.00017 0.00102 0.00099 2.63302 R5 2.81709 0.00050 -0.00247 -0.00099 -0.00332 2.81377 R6 2.65332 -0.00073 -0.00042 -0.00253 -0.00275 2.65057 R7 2.05760 -0.00037 0.00070 -0.00080 -0.00010 2.05750 R8 2.63491 0.00001 0.00050 0.00091 0.00180 2.63671 R9 2.05929 -0.00026 -0.00091 -0.00020 -0.00111 2.05818 R10 2.65308 -0.00084 -0.00012 -0.00236 -0.00228 2.65080 R11 2.05912 -0.00008 -0.00073 -0.00021 -0.00095 2.05817 R12 2.05546 0.00033 0.00126 -0.00016 0.00109 2.05655 R13 2.08942 0.00151 -0.00137 0.00318 0.00180 2.09122 R14 3.37972 -0.00369 0.00604 -0.00706 -0.00131 3.37841 R15 2.10740 -0.00162 0.00217 -0.00331 -0.00114 2.10627 R16 3.37516 -0.00039 -0.00012 0.00097 0.00047 3.37563 R17 2.09411 0.00011 0.00121 -0.00076 0.00045 2.09456 R18 2.09766 -0.00003 -0.00174 -0.00048 -0.00221 2.09544 R19 2.73705 -0.00215 -0.00240 -0.00102 -0.00342 2.73363 R20 2.73603 -0.00406 -0.00996 -0.00073 -0.01069 2.72534 A1 2.09211 0.00063 -0.00195 0.00202 0.00035 2.09246 A2 2.01354 -0.00001 0.00447 -0.00016 0.00217 2.01571 A3 2.17735 -0.00063 -0.00251 -0.00174 -0.00242 2.17494 A4 2.10037 -0.00046 0.00083 -0.00188 -0.00072 2.09965 A5 2.01014 0.00085 0.00550 -0.00056 0.00271 2.01285 A6 2.17258 -0.00038 -0.00634 0.00249 -0.00195 2.17063 A7 2.08189 0.00058 0.00113 0.00045 0.00111 2.08301 A8 2.10322 -0.00032 0.00040 -0.00121 -0.00058 2.10264 A9 2.09805 -0.00026 -0.00153 0.00078 -0.00053 2.09753 A10 2.10166 0.00006 -0.00124 0.00092 -0.00017 2.10149 A11 2.08656 -0.00013 -0.00036 0.00040 -0.00003 2.08652 A12 2.09496 0.00007 0.00159 -0.00132 0.00020 2.09517 A13 2.10539 -0.00071 -0.00090 -0.00053 -0.00128 2.10411 A14 2.09333 0.00045 0.00146 -0.00069 0.00070 2.09403 A15 2.08446 0.00026 -0.00056 0.00122 0.00058 2.08504 A16 2.08490 -0.00011 0.00212 -0.00099 0.00069 2.08559 A17 2.10251 0.00010 -0.00119 -0.00021 -0.00118 2.10133 A18 2.09577 0.00001 -0.00093 0.00120 0.00050 2.09627 A19 1.98035 -0.00127 0.00697 -0.01242 -0.00430 1.97604 A20 1.84566 -0.00121 0.00051 0.00014 -0.00279 1.84287 A21 1.92311 0.00190 -0.00656 0.00665 0.00099 1.92410 A22 1.95270 0.00051 0.00984 -0.00164 0.00921 1.96191 A23 1.79605 0.00055 0.00118 0.00489 0.00565 1.80170 A24 1.96942 -0.00040 -0.01229 0.00241 -0.00902 1.96040 A25 1.84301 -0.00148 0.00293 0.00038 -0.00044 1.84257 A26 1.93174 0.00096 0.00009 0.00721 0.00853 1.94027 A27 1.93235 0.00084 0.00915 0.00219 0.01222 1.94457 A28 1.95728 0.00084 -0.00326 0.00124 -0.00098 1.95630 A29 1.93277 0.00083 0.00996 0.00242 0.01317 1.94594 A30 1.86793 -0.00189 -0.01787 -0.01290 -0.03122 1.83671 A31 1.70679 0.00200 0.00760 0.00070 0.00364 1.71044 A32 1.87378 0.00174 0.01111 0.00975 0.02186 1.89564 A33 1.93544 -0.00234 -0.01652 0.00166 -0.01382 1.92162 A34 1.88351 0.00155 0.00608 -0.00285 0.00395 1.88746 A35 1.88669 0.00238 -0.00778 0.01057 0.00411 1.89080 A36 2.12995 -0.00393 0.00146 -0.01639 -0.01554 2.11441 D1 -0.01065 0.00035 -0.00071 -0.00046 -0.00114 -0.01180 D2 -3.13876 -0.00027 0.00001 -0.00399 -0.00393 3.14050 D3 -3.13268 0.00043 -0.00134 -0.00654 -0.00784 -3.14051 D4 0.02240 -0.00019 -0.00062 -0.01007 -0.01062 0.01178 D5 0.00657 -0.00010 -0.00116 0.00051 -0.00066 0.00590 D6 -3.13078 -0.00021 -0.00132 -0.00102 -0.00233 -3.13311 D7 3.12664 -0.00018 -0.00038 0.00722 0.00674 3.13338 D8 -0.01071 -0.00029 -0.00054 0.00569 0.00507 -0.00563 D9 -2.09920 0.00030 -0.09315 0.01529 -0.07753 -2.17673 D10 0.04746 -0.00069 -0.07629 0.00566 -0.07061 -0.02315 D11 2.18083 -0.00085 -0.09462 0.01240 -0.08260 2.09822 D12 1.06305 0.00037 -0.09383 0.00883 -0.08462 0.97843 D13 -3.07348 -0.00062 -0.07697 -0.00081 -0.07770 3.13200 D14 -0.94011 -0.00078 -0.09530 0.00594 -0.08970 -1.02981 D15 0.00755 -0.00035 0.00200 -0.00011 0.00186 0.00941 D16 -3.12734 -0.00047 0.00222 -0.00218 0.00005 -3.12729 D17 3.13434 0.00034 0.00131 0.00373 0.00495 3.13929 D18 -0.00055 0.00022 0.00153 0.00166 0.00314 0.00259 D19 -0.08030 0.00105 0.07701 0.00921 0.08625 0.00595 D20 -2.20225 0.00041 0.07909 0.00345 0.08290 -2.11935 D21 2.01253 0.00161 0.09542 0.01352 0.10859 2.12112 D22 3.07541 0.00040 0.07770 0.00556 0.08332 -3.12445 D23 0.95346 -0.00024 0.07978 -0.00020 0.07997 1.03343 D24 -1.11495 0.00097 0.09611 0.00986 0.10566 -1.00928 D25 -0.00053 0.00010 -0.00141 0.00063 -0.00078 -0.00131 D26 -3.13998 0.00002 -0.00044 0.00002 -0.00041 -3.14039 D27 3.13437 0.00023 -0.00162 0.00268 0.00103 3.13541 D28 -0.00508 0.00014 -0.00065 0.00207 0.00140 -0.00368 D29 -0.00351 0.00014 -0.00047 -0.00059 -0.00104 -0.00455 D30 3.13594 0.00007 0.00009 -0.00033 -0.00024 3.13570 D31 3.13593 0.00023 -0.00144 0.00003 -0.00141 3.13452 D32 -0.00781 0.00015 -0.00089 0.00029 -0.00061 -0.00842 D33 0.00042 -0.00014 0.00175 0.00002 0.00176 0.00218 D34 3.13778 -0.00003 0.00191 0.00154 0.00342 3.14119 D35 -3.13905 -0.00007 0.00120 -0.00024 0.00097 -3.13808 D36 -0.00168 0.00004 0.00136 0.00128 0.00262 0.00094 D37 -0.08249 0.00108 0.10558 -0.00004 0.10543 0.02294 D38 -2.03026 -0.00185 0.09323 0.00012 0.09353 -1.93674 D39 1.88661 0.00394 0.09540 0.01257 0.10743 1.99405 D40 2.08162 -0.00100 0.12042 -0.01634 0.10383 2.18545 D41 0.13385 -0.00393 0.10807 -0.01618 0.09192 0.22577 D42 -2.23246 0.00187 0.11024 -0.00373 0.10583 -2.12663 D43 -2.18592 -0.00023 0.12054 -0.00969 0.11114 -2.07477 D44 2.14949 -0.00315 0.10819 -0.00953 0.09924 2.24874 D45 -0.21681 0.00264 0.11036 0.00292 0.11315 -0.10367 D46 0.09341 -0.00117 -0.10557 -0.00486 -0.11052 -0.01711 D47 2.03327 0.00194 -0.08898 0.00524 -0.08413 1.94914 D48 -1.91458 -0.00018 -0.08835 -0.01018 -0.09818 -2.01276 D49 2.19875 -0.00047 -0.10543 0.00487 -0.10094 2.09781 D50 -2.14457 0.00264 -0.08883 0.01496 -0.07456 -2.21913 D51 0.19076 0.00052 -0.08820 -0.00045 -0.08860 0.10216 D52 -1.99914 -0.00174 -0.12345 -0.00902 -0.13225 -2.13139 D53 -0.05928 0.00138 -0.10685 0.00108 -0.10586 -0.16514 D54 2.27605 -0.00074 -0.10622 -0.01434 -0.11990 2.15615 Item Value Threshold Converged? Maximum Force 0.004055 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.232258 0.001800 NO RMS Displacement 0.064353 0.001200 NO Predicted change in Energy=-4.631643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.978844 -1.403777 0.123184 2 6 0 -2.601120 -1.415151 -0.225587 3 6 0 -1.905169 -0.218015 -0.380174 4 6 0 -2.574792 0.997589 -0.177067 5 6 0 -3.924922 1.009912 0.174817 6 6 0 -4.633655 -0.191227 0.325312 7 6 0 -4.614200 -2.738962 0.261453 8 6 0 -2.003357 -2.765528 -0.415915 9 1 0 -0.853051 -0.223195 -0.660300 10 1 0 -2.034248 1.935344 -0.298128 11 1 0 -4.436632 1.957711 0.336220 12 1 0 -5.686455 -0.173095 0.600333 13 1 0 -5.509748 -2.864140 -0.376469 14 16 0 -3.331842 -3.923477 -0.124070 15 1 0 -5.015459 -2.870146 1.292999 16 8 0 -3.656378 -4.562719 -1.380503 17 8 0 -3.007089 -4.700911 1.046416 18 1 0 -1.150876 -2.926742 0.273887 19 1 0 -1.580058 -2.881058 -1.434267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421229 0.000000 3 C 2.441214 1.393334 0.000000 4 C 2.797869 2.413372 1.402619 0.000000 5 C 2.414844 2.791721 2.428007 1.395287 0.000000 6 C 1.392807 2.435708 2.818343 2.429935 1.402743 7 C 1.485098 2.458083 3.755756 4.279404 3.812699 8 C 2.459175 1.488980 2.549655 3.813743 4.277304 9 H 3.431938 2.159973 1.088784 2.165229 3.413848 10 H 3.886989 3.398886 2.158783 1.089141 2.157487 11 H 3.399200 3.880842 3.413987 2.156791 1.089138 12 H 2.158283 3.426972 3.906601 3.414278 2.164155 13 H 2.173932 3.253067 4.471574 4.854552 4.221832 14 S 2.613165 2.614567 3.978874 4.979240 4.977892 15 H 2.143193 3.201897 4.416697 4.803887 4.182638 16 O 3.513399 3.514909 4.789973 5.790951 5.791835 17 O 3.559179 3.546691 4.831743 5.844373 5.849411 18 H 3.215515 2.153506 2.886859 4.198961 4.816887 19 H 3.219035 2.156933 2.882466 4.196898 4.819459 6 7 8 9 10 6 C 0.000000 7 C 2.548609 0.000000 8 C 3.754318 2.697412 0.000000 9 H 3.907098 4.617895 2.801140 0.000000 10 H 3.415830 5.368279 4.702448 2.487103 0.000000 11 H 2.157979 4.700624 5.366146 4.311781 2.484824 12 H 1.088280 2.801472 4.617216 4.995347 4.311770 13 H 2.899051 1.106625 3.507999 5.360967 5.926236 14 S 3.978234 1.787776 1.786307 4.485983 6.003318 15 H 2.873813 1.114588 3.464692 5.305410 5.874695 16 O 4.793205 2.634298 2.625415 5.216206 6.784369 17 O 4.847985 2.654848 2.625185 5.253827 6.840621 18 H 4.428931 3.468433 1.108396 2.875860 4.974678 19 H 4.433482 3.478746 1.108859 2.862132 4.969389 11 12 13 14 15 11 H 0.000000 12 H 2.484380 0.000000 13 H 4.990967 2.868291 0.000000 14 S 6.001734 4.487129 2.434989 0.000000 15 H 4.955671 2.864281 1.741115 2.439704 0.000000 16 O 6.787632 5.226253 2.707071 1.446574 3.443765 17 O 6.847279 5.280068 3.414913 1.442188 2.728746 18 H 5.887102 5.316072 4.407567 2.430734 3.997099 19 H 5.891378 5.323078 4.069605 2.423221 4.386352 16 17 18 19 16 O 0.000000 17 O 2.516070 0.000000 18 H 3.419206 2.681418 0.000000 19 H 2.672448 3.391470 1.761838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696841 0.713681 -0.005137 2 6 0 -0.696161 -0.707540 -0.009990 3 6 0 -1.898732 -1.411159 0.001161 4 6 0 -3.109478 -0.703054 0.005710 5 6 0 -3.111583 0.692222 0.000722 6 6 0 -1.904721 1.407174 -0.003407 7 6 0 0.643273 1.353528 -0.019500 8 6 0 0.649996 -1.343868 -0.012929 9 1 0 -1.901360 -2.499896 0.010900 10 1 0 -4.051424 -1.249743 0.015561 11 1 0 -4.055822 1.235020 -0.001258 12 1 0 -1.914899 2.495398 -0.007663 13 1 0 0.797773 2.061335 0.817015 14 16 0 1.818898 0.006821 0.001264 15 1 0 0.753387 1.997736 -0.922372 16 8 0 2.495102 0.003934 1.280059 17 8 0 2.560973 -0.022399 -1.235011 18 1 0 0.781033 -1.999188 -0.897195 19 1 0 0.785830 -2.007974 0.864615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5153862 0.6764407 0.6012026 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969929041 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005617 0.004744 -0.000138 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) = -0.101088585794 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9971 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 0.003194155 0.002508945 -0.001429953 2 6 -0.001602883 0.000318592 -0.000948830 3 6 -0.000446248 -0.000288249 -0.000011380 4 6 -0.000009119 -0.000252560 -0.000117731 5 6 -0.000167181 0.000022675 0.000162575 6 6 -0.000280908 0.000222481 0.000148882 7 6 -0.000711449 -0.006285260 0.006234793 8 6 -0.001317440 -0.001277541 0.000608717 9 1 -0.000188290 -0.000101069 0.000351249 10 1 0.000051948 0.000071852 0.000113667 11 1 -0.000102564 0.000137757 -0.000123583 12 1 -0.000125930 0.000033497 -0.000184232 13 1 0.000325750 0.001158858 -0.001863199 14 16 0.001700434 0.012826138 -0.005157424 15 1 0.000630192 -0.001044446 -0.001268606 16 8 -0.000596133 -0.003722486 0.003100330 17 8 -0.002308716 -0.003849566 0.000844830 18 1 0.000839044 -0.000528628 -0.000487583 19 1 0.001115338 0.000049010 0.000027478 ------------------------------------------------------------------- Cartesian Forces: Max 0.012826138 RMS 0.002494766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476643 RMS 0.000949139 Search for a local minimum. Step number 56 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 55 56 DE= -6.37D-04 DEPred=-4.63D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 5.0454D+00 1.6022D+00 Trust test= 1.37D+00 RLast= 5.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00629 0.01753 0.01873 0.02085 Eigenvalues --- 0.02125 0.02139 0.02188 0.02196 0.02241 Eigenvalues --- 0.02728 0.03637 0.04843 0.05831 0.06400 Eigenvalues --- 0.07590 0.07912 0.09382 0.10229 0.12159 Eigenvalues --- 0.13548 0.15984 0.16006 0.16045 0.16183 Eigenvalues --- 0.17471 0.20414 0.21986 0.22858 0.24411 Eigenvalues --- 0.25020 0.26386 0.26532 0.27940 0.33161 Eigenvalues --- 0.33628 0.33728 0.33777 0.34104 0.36332 Eigenvalues --- 0.38503 0.41171 0.42623 0.43517 0.45129 Eigenvalues --- 0.46547 0.48805 0.52931 0.59326 0.68066 Eigenvalues --- 1.22177 RFO step: Lambda=-2.61863417D-04 EMin= 1.61274097D-03 Quartic linear search produced a step of 0.43476. Iteration 1 RMS(Cart)= 0.01736933 RMS(Int)= 0.00028971 Iteration 2 RMS(Cart)= 0.00022104 RMS(Int)= 0.00022085 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 -0.00119 -0.00203 -0.00027 -0.00229 2.68345 R2 2.63202 0.00041 0.00080 0.00078 0.00154 2.63356 R3 2.80643 0.00255 0.00141 0.00212 0.00361 2.81004 R4 2.63302 -0.00057 0.00043 0.00074 0.00112 2.63414 R5 2.81377 0.00087 -0.00144 -0.00042 -0.00185 2.81191 R6 2.65057 0.00009 -0.00120 -0.00052 -0.00167 2.64889 R7 2.05750 -0.00027 -0.00004 -0.00046 -0.00051 2.05699 R8 2.63671 0.00001 0.00078 0.00080 0.00168 2.63839 R9 2.05818 0.00008 -0.00048 0.00045 -0.00003 2.05814 R10 2.65080 -0.00026 -0.00099 -0.00041 -0.00134 2.64946 R11 2.05817 0.00015 -0.00041 0.00028 -0.00014 2.05804 R12 2.05655 0.00008 0.00048 -0.00037 0.00011 2.05666 R13 2.09122 0.00068 0.00078 0.00250 0.00329 2.09451 R14 3.37841 -0.00348 -0.00057 -0.00557 -0.00620 3.37221 R15 2.10627 -0.00128 -0.00049 -0.00217 -0.00267 2.10360 R16 3.37563 -0.00092 0.00021 0.00096 0.00106 3.37669 R17 2.09456 0.00042 0.00020 -0.00029 -0.00009 2.09447 R18 2.09544 0.00040 -0.00096 0.00036 -0.00061 2.09483 R19 2.73363 -0.00091 -0.00149 0.00107 -0.00042 2.73321 R20 2.72534 0.00224 -0.00465 0.00203 -0.00262 2.72272 A1 2.09246 0.00063 0.00015 0.00165 0.00186 2.09433 A2 2.01571 -0.00023 0.00094 -0.00093 -0.00052 2.01518 A3 2.17494 -0.00040 -0.00105 -0.00069 -0.00129 2.17364 A4 2.09965 -0.00043 -0.00031 -0.00146 -0.00168 2.09797 A5 2.01285 0.00027 0.00118 -0.00079 -0.00020 2.01264 A6 2.17063 0.00016 -0.00085 0.00226 0.00190 2.17253 A7 2.08301 0.00030 0.00048 0.00037 0.00073 2.08374 A8 2.10264 -0.00025 -0.00025 -0.00108 -0.00127 2.10137 A9 2.09753 -0.00005 -0.00023 0.00072 0.00055 2.09808 A10 2.10149 0.00010 -0.00008 0.00060 0.00056 2.10205 A11 2.08652 -0.00003 -0.00001 0.00051 0.00048 2.08700 A12 2.09517 -0.00007 0.00009 -0.00111 -0.00104 2.09413 A13 2.10411 -0.00042 -0.00056 -0.00035 -0.00087 2.10324 A14 2.09403 0.00020 0.00030 -0.00070 -0.00042 2.09361 A15 2.08504 0.00022 0.00025 0.00105 0.00129 2.08633 A16 2.08559 -0.00018 0.00030 -0.00078 -0.00059 2.08500 A17 2.10133 0.00012 -0.00051 -0.00003 -0.00049 2.10083 A18 2.09627 0.00006 0.00022 0.00082 0.00109 2.09735 A19 1.97604 -0.00093 -0.00187 -0.01026 -0.01182 1.96423 A20 1.84287 -0.00070 -0.00121 0.00168 -0.00037 1.84250 A21 1.92410 0.00133 0.00043 0.00600 0.00665 1.93075 A22 1.96191 0.00021 0.00400 -0.00334 0.00087 1.96278 A23 1.80170 0.00047 0.00246 0.00274 0.00510 1.80680 A24 1.96040 -0.00032 -0.00392 0.00328 -0.00042 1.95999 A25 1.84257 -0.00102 -0.00019 0.00075 -0.00045 1.84213 A26 1.94027 0.00056 0.00371 0.00430 0.00835 1.94862 A27 1.94457 0.00034 0.00531 0.00003 0.00556 1.95013 A28 1.95630 0.00046 -0.00042 0.00112 0.00093 1.95723 A29 1.94594 0.00049 0.00573 -0.00022 0.00574 1.95168 A30 1.83671 -0.00077 -0.01357 -0.00581 -0.01949 1.81722 A31 1.71044 0.00167 0.00158 -0.00019 0.00020 1.71063 A32 1.89564 0.00044 0.00951 0.00158 0.01136 1.90700 A33 1.92162 -0.00161 -0.00601 0.00539 -0.00038 1.92124 A34 1.88746 0.00136 0.00172 0.00348 0.00534 1.89280 A35 1.89080 0.00187 0.00179 0.00679 0.00892 1.89973 A36 2.11441 -0.00272 -0.00676 -0.01412 -0.02101 2.09340 D1 -0.01180 0.00027 -0.00050 0.00178 0.00127 -0.01052 D2 3.14050 -0.00006 -0.00171 0.00123 -0.00048 3.14002 D3 -3.14051 0.00029 -0.00341 -0.00005 -0.00348 3.13919 D4 0.01178 -0.00004 -0.00462 -0.00061 -0.00523 0.00654 D5 0.00590 -0.00010 -0.00029 -0.00051 -0.00079 0.00511 D6 -3.13311 -0.00018 -0.00101 -0.00122 -0.00223 -3.13533 D7 3.13338 -0.00012 0.00293 0.00150 0.00442 3.13780 D8 -0.00563 -0.00019 0.00221 0.00079 0.00299 -0.00264 D9 -2.17673 0.00037 -0.03371 0.02285 -0.01081 -2.18754 D10 -0.02315 -0.00043 -0.03070 0.01351 -0.01719 -0.04035 D11 2.09822 -0.00051 -0.03591 0.02179 -0.01422 2.08400 D12 0.97843 0.00038 -0.03679 0.02090 -0.01584 0.96259 D13 3.13200 -0.00042 -0.03378 0.01156 -0.02222 3.10978 D14 -1.02981 -0.00050 -0.03900 0.01984 -0.01925 -1.04906 D15 0.00941 -0.00024 0.00081 -0.00169 -0.00087 0.00854 D16 -3.12729 -0.00033 0.00002 -0.00320 -0.00317 -3.13046 D17 3.13929 0.00012 0.00215 -0.00111 0.00103 3.14032 D18 0.00259 0.00003 0.00136 -0.00261 -0.00126 0.00133 D19 0.00595 0.00048 0.03750 -0.01268 0.02477 0.03073 D20 -2.11935 0.00024 0.03604 -0.01695 0.01915 -2.10020 D21 2.12112 0.00062 0.04721 -0.01247 0.03463 2.15575 D22 -3.12445 0.00014 0.03623 -0.01324 0.02296 -3.10149 D23 1.03343 -0.00009 0.03477 -0.01751 0.01733 1.05077 D24 -1.00928 0.00029 0.04594 -0.01302 0.03282 -0.97646 D25 -0.00131 0.00005 -0.00034 0.00035 0.00001 -0.00130 D26 -3.14039 0.00000 -0.00018 -0.00017 -0.00035 -3.14074 D27 3.13541 0.00013 0.00045 0.00185 0.00229 3.13770 D28 -0.00368 0.00009 0.00061 0.00133 0.00194 -0.00174 D29 -0.00455 0.00012 -0.00045 0.00091 0.00045 -0.00410 D30 3.13570 0.00009 -0.00011 0.00102 0.00092 3.13661 D31 3.13452 0.00017 -0.00061 0.00143 0.00082 3.13534 D32 -0.00842 0.00014 -0.00027 0.00155 0.00128 -0.00714 D33 0.00218 -0.00009 0.00077 -0.00081 -0.00005 0.00213 D34 3.14119 -0.00001 0.00149 -0.00011 0.00138 -3.14061 D35 -3.13808 -0.00006 0.00042 -0.00093 -0.00051 -3.13859 D36 0.00094 0.00002 0.00114 -0.00022 0.00092 0.00186 D37 0.02294 0.00063 0.04584 -0.01818 0.02761 0.05055 D38 -1.93674 -0.00168 0.04066 -0.02236 0.01833 -1.91841 D39 1.99405 0.00297 0.04671 -0.00909 0.03748 2.03153 D40 2.18545 -0.00087 0.04514 -0.03184 0.01322 2.19867 D41 0.22577 -0.00318 0.03997 -0.03602 0.00393 0.22971 D42 -2.12663 0.00147 0.04601 -0.02274 0.02309 -2.10354 D43 -2.07477 -0.00035 0.04832 -0.02840 0.01999 -2.05479 D44 2.24874 -0.00267 0.04315 -0.03258 0.01070 2.25943 D45 -0.10367 0.00198 0.04919 -0.01931 0.02986 -0.07381 D46 -0.01711 -0.00066 -0.04805 0.01788 -0.03022 -0.04733 D47 1.94914 0.00091 -0.03658 0.02053 -0.01616 1.93298 D48 -2.01276 -0.00017 -0.04268 0.00998 -0.03263 -2.04539 D49 2.09781 -0.00037 -0.04389 0.02425 -0.01976 2.07805 D50 -2.21913 0.00120 -0.03242 0.02690 -0.00569 -2.22483 D51 0.10216 0.00012 -0.03852 0.01636 -0.02217 0.07999 D52 -2.13139 -0.00071 -0.05750 0.01750 -0.03997 -2.17135 D53 -0.16514 0.00086 -0.04602 0.02015 -0.02590 -0.19104 D54 2.15615 -0.00022 -0.05213 0.00960 -0.04237 2.11377 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.072292 0.001800 NO RMS Displacement 0.017379 0.001200 NO Predicted change in Energy=-2.000087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.975061 -1.402122 0.131925 2 6 0 -2.599671 -1.414096 -0.221078 3 6 0 -1.907268 -0.215452 -0.384963 4 6 0 -2.578572 0.999220 -0.188034 5 6 0 -3.928663 1.011684 0.167510 6 6 0 -4.633543 -0.189614 0.327888 7 6 0 -4.609718 -2.739142 0.276078 8 6 0 -2.001075 -2.764241 -0.402567 9 1 0 -0.855576 -0.220790 -0.665637 10 1 0 -2.040730 1.937583 -0.316057 11 1 0 -4.441296 1.959875 0.323096 12 1 0 -5.686081 -0.173474 0.604254 13 1 0 -5.513397 -2.850884 -0.355865 14 16 0 -3.337787 -3.920208 -0.138287 15 1 0 -4.996331 -2.880189 1.310389 16 8 0 -3.659841 -4.544399 -1.402648 17 8 0 -3.027819 -4.735979 1.008161 18 1 0 -1.157299 -2.934618 0.295608 19 1 0 -1.548165 -2.880742 -1.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420018 0.000000 3 C 2.439493 1.393926 0.000000 4 C 2.796248 2.413635 1.401735 0.000000 5 C 2.414514 2.793140 2.428400 1.396178 0.000000 6 C 1.393620 2.436669 2.818049 2.429487 1.402032 7 C 1.487008 2.458292 3.756225 4.279756 3.813702 8 C 2.457167 1.488001 2.550575 3.813551 4.277639 9 H 3.429700 2.159510 1.088514 2.164543 3.414234 10 H 3.885351 3.399293 2.158268 1.089123 2.157642 11 H 3.399550 3.882188 3.413897 2.157278 1.089066 12 H 2.158764 3.427279 3.906372 3.414607 2.164223 13 H 2.168716 3.251512 4.466600 4.844035 4.207700 14 S 2.611492 2.613860 3.979001 4.977917 4.976566 15 H 2.148593 3.199812 4.417845 4.810473 4.194373 16 O 3.511151 3.509824 4.779851 5.777209 5.779941 17 O 3.574865 3.567806 4.861233 5.875816 5.878251 18 H 3.211716 2.158561 2.901636 4.210583 4.823916 19 H 3.232087 2.159776 2.877252 4.195626 4.826887 6 7 8 9 10 6 C 0.000000 7 C 2.550166 0.000000 8 C 3.753952 2.695591 0.000000 9 H 3.906546 4.617631 2.801878 0.000000 10 H 3.415013 5.368620 4.702787 2.487040 0.000000 11 H 2.158074 4.702269 5.366426 4.311645 2.484296 12 H 1.088336 2.801591 4.615738 4.994862 4.311857 13 H 2.885138 1.108365 3.513701 5.358046 5.915270 14 S 3.976637 1.784496 1.786870 4.486108 6.002306 15 H 2.887233 1.113177 3.452423 5.303107 5.881482 16 O 4.786126 2.641844 2.630709 5.205832 6.768921 17 O 4.869348 2.650605 2.632890 5.282724 6.874905 18 H 4.429488 3.458004 1.108348 2.894804 4.989281 19 H 4.446770 3.496862 1.108538 2.847031 4.964919 11 12 13 14 15 11 H 0.000000 12 H 2.485903 0.000000 13 H 4.975318 2.849592 0.000000 14 S 6.000499 4.483735 2.433943 0.000000 15 H 4.970818 2.881092 1.744884 2.435379 0.000000 16 O 6.774544 5.219032 2.720187 1.446354 3.452009 17 O 6.877622 5.295843 3.404739 1.440800 2.722193 18 H 5.894187 5.313101 4.405340 2.431909 3.971261 19 H 5.898916 5.338478 4.102460 2.427854 4.390614 16 17 18 19 16 O 0.000000 17 O 2.499630 0.000000 18 H 3.426103 2.692857 0.000000 19 H 2.688300 3.386346 1.748344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698774 0.711430 -0.016982 2 6 0 -0.698067 -0.708574 -0.023133 3 6 0 -1.902173 -1.410542 -0.003148 4 6 0 -3.111428 -0.701802 0.012606 5 6 0 -3.113078 0.694373 0.009928 6 6 0 -1.906034 1.407504 -0.003595 7 6 0 0.643301 1.351462 -0.036647 8 6 0 0.647277 -1.344125 -0.039566 9 1 0 -1.905156 -2.499037 0.002661 10 1 0 -4.054010 -1.247199 0.029048 11 1 0 -4.057264 1.237069 0.017550 12 1 0 -1.913719 2.495812 -0.004697 13 1 0 0.785977 2.065159 0.799267 14 16 0 1.815777 0.006918 0.007289 15 1 0 0.761912 1.985848 -0.943647 16 8 0 2.479080 -0.005958 1.292514 17 8 0 2.595134 -0.009554 -1.204419 18 1 0 0.785685 -1.985327 -0.932951 19 1 0 0.784283 -2.037272 0.814620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241771 0.6754723 0.6000140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9522685105 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002121 0.001313 0.000083 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) = -0.101362512255 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9971 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 0.001984153 0.001889751 -0.000705352 2 6 -0.001143625 0.000678624 -0.000538773 3 6 -0.000170246 -0.000703054 0.000079678 4 6 -0.000484848 0.000092645 0.000029430 5 6 0.000295737 0.000029241 0.000030766 6 6 -0.000152739 -0.000276902 0.000051577 7 6 -0.001149069 -0.004363181 0.003754082 8 6 -0.000650366 -0.002452614 0.000273889 9 1 -0.000035995 -0.000046860 0.000203862 10 1 0.000080003 0.000100534 0.000082231 11 1 -0.000120326 0.000130955 -0.000095962 12 1 -0.000066311 0.000041766 -0.000118372 13 1 0.000470489 0.000650607 -0.001058668 14 16 0.002175927 0.010082154 -0.005681181 15 1 0.000402442 -0.000721552 -0.000928588 16 8 -0.001026790 -0.001959678 0.001746012 17 8 -0.001056477 -0.003301311 0.003070466 18 1 0.000393053 -0.000037615 0.000388801 19 1 0.000254989 0.000166489 -0.000583899 ------------------------------------------------------------------- Cartesian Forces: Max 0.010082154 RMS 0.001983356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004085069 RMS 0.000744888 Search for a local minimum. Step number 57 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 56 57 DE= -2.74D-04 DEPred=-2.00D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D+00 4.1667D-01 Trust test= 1.37D+00 RLast= 1.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00625 0.01753 0.01872 0.02085 Eigenvalues --- 0.02124 0.02138 0.02180 0.02187 0.02237 Eigenvalues --- 0.02722 0.03650 0.04455 0.05871 0.06105 Eigenvalues --- 0.07113 0.07716 0.09271 0.10197 0.11712 Eigenvalues --- 0.12917 0.15506 0.16002 0.16044 0.16073 Eigenvalues --- 0.16189 0.20630 0.21973 0.22830 0.24365 Eigenvalues --- 0.24855 0.26302 0.26486 0.27950 0.33134 Eigenvalues --- 0.33588 0.33711 0.33775 0.34011 0.35993 Eigenvalues --- 0.38013 0.40883 0.42110 0.43507 0.45105 Eigenvalues --- 0.46454 0.48615 0.52700 0.56863 0.66065 Eigenvalues --- 1.17591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 RFO step: Lambda=-9.47775517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58687 -0.58687 Iteration 1 RMS(Cart)= 0.01117716 RMS(Int)= 0.00009923 Iteration 2 RMS(Cart)= 0.00010002 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68345 -0.00058 -0.00134 -0.00009 -0.00144 2.68201 R2 2.63356 -0.00007 0.00090 -0.00017 0.00073 2.63429 R3 2.81004 0.00171 0.00212 0.00198 0.00411 2.81415 R4 2.63414 -0.00057 0.00066 -0.00014 0.00051 2.63464 R5 2.81191 0.00092 -0.00109 0.00075 -0.00034 2.81157 R6 2.64889 0.00038 -0.00098 -0.00009 -0.00106 2.64783 R7 2.05699 -0.00009 -0.00030 -0.00025 -0.00055 2.05645 R8 2.63839 -0.00025 0.00099 -0.00040 0.00060 2.63900 R9 2.05814 0.00012 -0.00002 0.00032 0.00030 2.05844 R10 2.64946 -0.00002 -0.00079 -0.00029 -0.00108 2.64838 R11 2.05804 0.00016 -0.00008 0.00025 0.00017 2.05821 R12 2.05666 0.00003 0.00006 -0.00036 -0.00030 2.05635 R13 2.09451 0.00015 0.00193 0.00085 0.00278 2.09728 R14 3.37221 -0.00245 -0.00364 -0.00239 -0.00603 3.36618 R15 2.10360 -0.00091 -0.00157 -0.00211 -0.00367 2.09993 R16 3.37669 -0.00174 0.00062 -0.00483 -0.00422 3.37248 R17 2.09447 0.00055 -0.00005 0.00004 -0.00001 2.09447 R18 2.09483 0.00062 -0.00036 0.00137 0.00102 2.09585 R19 2.73321 -0.00045 -0.00024 0.00017 -0.00008 2.73314 R20 2.72272 0.00409 -0.00154 0.00396 0.00242 2.72514 A1 2.09433 0.00042 0.00109 0.00071 0.00181 2.09613 A2 2.01518 -0.00018 -0.00031 0.00013 -0.00024 2.01495 A3 2.17364 -0.00024 -0.00076 -0.00083 -0.00154 2.17210 A4 2.09797 -0.00022 -0.00099 -0.00039 -0.00137 2.09661 A5 2.01264 0.00019 -0.00012 -0.00031 -0.00050 2.01214 A6 2.17253 0.00003 0.00112 0.00072 0.00189 2.17442 A7 2.08374 0.00011 0.00043 -0.00020 0.00022 2.08396 A8 2.10137 -0.00010 -0.00075 -0.00018 -0.00092 2.10044 A9 2.09808 -0.00001 0.00032 0.00038 0.00071 2.09878 A10 2.10205 0.00004 0.00033 0.00035 0.00068 2.10273 A11 2.08700 -0.00002 0.00028 0.00009 0.00037 2.08737 A12 2.09413 -0.00002 -0.00061 -0.00043 -0.00104 2.09309 A13 2.10324 -0.00021 -0.00051 0.00011 -0.00039 2.10285 A14 2.09361 0.00012 -0.00024 -0.00033 -0.00058 2.09304 A15 2.08633 0.00009 0.00076 0.00022 0.00097 2.08730 A16 2.08500 -0.00013 -0.00035 -0.00057 -0.00092 2.08407 A17 2.10083 0.00010 -0.00029 0.00034 0.00005 2.10089 A18 2.09735 0.00002 0.00064 0.00023 0.00087 2.09823 A19 1.96423 -0.00030 -0.00694 -0.00538 -0.01230 1.95193 A20 1.84250 -0.00082 -0.00022 -0.00079 -0.00114 1.84136 A21 1.93075 0.00092 0.00390 0.00440 0.00833 1.93908 A22 1.96278 0.00014 0.00051 -0.00341 -0.00297 1.95981 A23 1.80680 0.00026 0.00300 0.00228 0.00531 1.81211 A24 1.95999 -0.00014 -0.00024 0.00304 0.00281 1.96280 A25 1.84213 -0.00091 -0.00026 0.00040 0.00002 1.84215 A26 1.94862 0.00021 0.00490 -0.00045 0.00449 1.95311 A27 1.95013 0.00021 0.00326 -0.00324 0.00004 1.95017 A28 1.95723 0.00035 0.00054 0.00075 0.00131 1.95854 A29 1.95168 0.00031 0.00337 -0.00146 0.00193 1.95362 A30 1.81722 -0.00012 -0.01144 0.00385 -0.00759 1.80963 A31 1.71063 0.00170 0.00011 0.00274 0.00272 1.71335 A32 1.90700 -0.00034 0.00666 -0.00011 0.00656 1.91356 A33 1.92124 -0.00153 -0.00022 -0.00094 -0.00117 1.92006 A34 1.89280 0.00093 0.00313 -0.00199 0.00112 1.89392 A35 1.89973 0.00096 0.00524 0.00440 0.00967 1.90940 A36 2.09340 -0.00109 -0.01233 -0.00292 -0.01525 2.07815 D1 -0.01052 0.00020 0.00075 0.00177 0.00251 -0.00801 D2 3.14002 0.00000 -0.00028 -0.00031 -0.00060 3.13942 D3 3.13919 0.00020 -0.00204 -0.00022 -0.00227 3.13692 D4 0.00654 0.00000 -0.00307 -0.00230 -0.00538 0.00116 D5 0.00511 -0.00008 -0.00047 -0.00040 -0.00086 0.00425 D6 -3.13533 -0.00013 -0.00131 -0.00037 -0.00167 -3.13701 D7 3.13780 -0.00008 0.00260 0.00179 0.00439 -3.14100 D8 -0.00264 -0.00012 0.00176 0.00182 0.00357 0.00093 D9 -2.18754 0.00033 -0.00635 0.03261 0.02621 -2.16133 D10 -0.04035 -0.00023 -0.01009 0.02461 0.01451 -0.02583 D11 2.08400 -0.00039 -0.00835 0.03026 0.02191 2.10591 D12 0.96259 0.00033 -0.00929 0.03051 0.02117 0.98376 D13 3.10978 -0.00024 -0.01304 0.02251 0.00948 3.11926 D14 -1.04906 -0.00039 -0.01129 0.02816 0.01688 -1.03218 D15 0.00854 -0.00017 -0.00051 -0.00194 -0.00245 0.00609 D16 -3.13046 -0.00022 -0.00186 -0.00221 -0.00406 -3.13452 D17 3.14032 0.00005 0.00060 0.00033 0.00095 3.14127 D18 0.00133 0.00000 -0.00074 0.00007 -0.00066 0.00066 D19 0.03073 0.00023 0.01454 -0.02118 -0.00664 0.02409 D20 -2.10020 0.00026 0.01124 -0.02210 -0.01086 -2.11106 D21 2.15575 0.00014 0.02032 -0.02457 -0.00424 2.15151 D22 -3.10149 0.00002 0.01348 -0.02336 -0.00988 -3.11137 D23 1.05077 0.00006 0.01017 -0.02427 -0.01410 1.03666 D24 -0.97646 -0.00006 0.01926 -0.02674 -0.00749 -0.98395 D25 -0.00130 0.00003 0.00001 0.00076 0.00077 -0.00052 D26 -3.14074 0.00000 -0.00020 0.00019 -0.00001 -3.14075 D27 3.13770 0.00007 0.00135 0.00102 0.00238 3.14008 D28 -0.00174 0.00004 0.00114 0.00046 0.00160 -0.00015 D29 -0.00410 0.00009 0.00027 0.00061 0.00087 -0.00323 D30 3.13661 0.00007 0.00054 0.00058 0.00112 3.13773 D31 3.13534 0.00012 0.00048 0.00118 0.00166 3.13699 D32 -0.00714 0.00010 0.00075 0.00115 0.00190 -0.00523 D33 0.00213 -0.00006 -0.00003 -0.00078 -0.00081 0.00131 D34 -3.14061 -0.00001 0.00081 -0.00081 0.00000 -3.14061 D35 -3.13859 -0.00005 -0.00030 -0.00076 -0.00106 -3.13964 D36 0.00186 0.00000 0.00054 -0.00078 -0.00024 0.00161 D37 0.05055 0.00036 0.01621 -0.03205 -0.01585 0.03470 D38 -1.91841 -0.00130 0.01076 -0.03103 -0.02029 -1.93870 D39 2.03153 0.00173 0.02200 -0.02621 -0.00423 2.02731 D40 2.19867 -0.00048 0.00776 -0.04129 -0.03354 2.16513 D41 0.22971 -0.00215 0.00231 -0.04027 -0.03797 0.19173 D42 -2.10354 0.00088 0.01355 -0.03545 -0.02191 -2.12545 D43 -2.05479 -0.00016 0.01173 -0.03864 -0.02691 -2.08169 D44 2.25943 -0.00182 0.00628 -0.03762 -0.03134 2.22809 D45 -0.07381 0.00121 0.01752 -0.03279 -0.01528 -0.08909 D46 -0.04733 -0.00037 -0.01774 0.03089 0.01316 -0.03417 D47 1.93298 0.00026 -0.00948 0.03134 0.02186 1.95484 D48 -2.04539 0.00028 -0.01915 0.02935 0.01020 -2.03519 D49 2.07805 -0.00050 -0.01160 0.03104 0.01944 2.09749 D50 -2.22483 0.00012 -0.00334 0.03149 0.02814 -2.19669 D51 0.07999 0.00014 -0.01301 0.02950 0.01647 0.09647 D52 -2.17135 -0.00022 -0.02346 0.03543 0.01199 -2.15937 D53 -0.19104 0.00041 -0.01520 0.03588 0.02068 -0.17036 D54 2.11377 0.00043 -0.02487 0.03389 0.00902 2.12280 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.048653 0.001800 NO RMS Displacement 0.011181 0.001200 NO Predicted change in Energy=-1.135571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973000 -1.400565 0.133624 2 6 0 -2.599695 -1.413123 -0.224379 3 6 0 -1.907832 -0.213627 -0.386580 4 6 0 -2.578702 1.000011 -0.185831 5 6 0 -3.928272 1.012404 0.172931 6 6 0 -4.632270 -0.188704 0.333633 7 6 0 -4.610210 -2.739299 0.272993 8 6 0 -2.003181 -2.763666 -0.408257 9 1 0 -0.856493 -0.218972 -0.667453 10 1 0 -2.041440 1.939077 -0.312475 11 1 0 -4.439934 1.960941 0.330238 12 1 0 -5.684034 -0.173998 0.612385 13 1 0 -5.500427 -2.842943 -0.381611 14 16 0 -3.335718 -3.917308 -0.128275 15 1 0 -5.015487 -2.884764 1.297410 16 8 0 -3.651446 -4.567138 -1.381215 17 8 0 -3.032686 -4.728489 1.024878 18 1 0 -1.149283 -2.935351 0.277168 19 1 0 -1.557785 -2.882076 -1.417045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419257 0.000000 3 C 2.438105 1.394193 0.000000 4 C 2.794438 2.413533 1.401172 0.000000 5 C 2.413704 2.793949 2.428659 1.396497 0.000000 6 C 1.394004 2.437610 2.818136 2.428997 1.401463 7 C 1.489184 2.459328 3.757247 4.280185 3.814489 8 C 2.455986 1.487820 2.551913 3.813917 4.278138 9 H 3.427901 2.158950 1.088224 2.164228 3.414434 10 H 3.883701 3.399507 2.158118 1.089281 2.157424 11 H 3.399472 3.883090 3.413812 2.157289 1.089158 12 H 2.159009 3.427646 3.906304 3.414459 2.164109 13 H 2.163089 3.237800 4.451973 4.831470 4.200344 14 S 2.609352 2.611879 3.977793 4.975582 4.974325 15 H 2.155000 3.212106 4.430386 4.819689 4.199334 16 O 3.524957 3.520265 4.794012 5.794211 5.798560 17 O 3.571218 3.569282 4.862251 5.872617 5.872456 18 H 3.217072 2.161579 2.902367 4.212443 4.828915 19 H 3.229971 2.160058 2.881842 4.198662 4.828479 6 7 8 9 10 6 C 0.000000 7 C 2.551411 0.000000 8 C 3.754057 2.694679 0.000000 9 H 3.906351 4.618103 2.803131 0.000000 10 H 3.414280 5.369223 4.703873 2.487424 0.000000 11 H 2.158235 4.703672 5.367034 4.311433 2.483210 12 H 1.088176 2.801617 4.614843 4.994513 4.311490 13 H 2.882751 1.109835 3.498246 5.341633 5.902294 14 S 3.974531 1.781306 1.784638 4.484971 6.000527 15 H 2.888678 1.111234 3.463806 5.316424 5.891190 16 O 4.803479 2.645114 2.629817 5.218024 6.787132 17 O 4.862729 2.647790 2.640887 5.285409 6.872227 18 H 4.436041 3.466478 1.108343 2.890804 4.990357 19 H 4.446525 3.491978 1.109077 2.854089 4.969659 11 12 13 14 15 11 H 0.000000 12 H 2.487038 0.000000 13 H 4.970782 2.853946 0.000000 14 S 5.998612 4.480574 2.429899 0.000000 15 H 4.974690 2.874799 1.748150 2.433177 0.000000 16 O 6.794601 5.235030 2.718600 1.446313 3.444710 17 O 6.871051 5.286132 3.409287 1.442083 2.721230 18 H 5.899566 5.319907 4.401702 2.430868 3.998874 19 H 5.900389 5.336498 4.076528 2.427690 4.395904 16 17 18 19 16 O 0.000000 17 O 2.489615 0.000000 18 H 3.416692 2.705850 0.000000 19 H 2.687775 3.398170 1.743579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700292 0.709617 -0.012216 2 6 0 -0.699362 -0.709624 -0.018976 3 6 0 -1.904642 -1.410252 -0.004999 4 6 0 -3.112724 -0.700572 0.008293 5 6 0 -3.113870 0.695924 0.008228 6 6 0 -1.906755 1.407881 -0.001235 7 6 0 0.643924 1.350440 -0.022186 8 6 0 0.646257 -1.344214 -0.033460 9 1 0 -1.908022 -2.498469 -0.003479 10 1 0 -4.056260 -1.244756 0.020031 11 1 0 -4.058268 1.238448 0.014973 12 1 0 -1.912671 2.496041 -0.000326 13 1 0 0.778042 2.041805 0.835579 14 16 0 1.812403 0.006194 0.004441 15 1 0 0.768933 2.004043 -0.912139 16 8 0 2.499229 -0.015713 1.277081 17 8 0 2.588708 0.002972 -1.210855 18 1 0 0.787096 -1.994782 -0.919660 19 1 0 0.783988 -2.034700 0.823459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5298763 0.6748958 0.5992867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9282982441 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002095 -0.000641 0.000075 Ang= -0.25 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) = -0.101516078273 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9971 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 0.000908286 0.000960252 -0.000132004 2 6 -0.000971215 0.000840337 -0.000069387 3 6 0.000005889 -0.001018083 0.000083873 4 6 -0.000531015 0.000454229 0.000078870 5 6 0.000432914 0.000254649 -0.000018271 6 6 -0.000005058 -0.000642024 -0.000022251 7 6 -0.001162208 -0.002146258 0.001435737 8 6 0.000161286 -0.002307587 0.000186386 9 1 0.000120852 0.000016580 0.000068420 10 1 0.000097553 0.000051475 0.000047604 11 1 -0.000131738 0.000082096 -0.000055868 12 1 -0.000127317 0.000034999 -0.000046237 13 1 0.000315790 0.000219206 -0.000315604 14 16 0.002143561 0.005737635 -0.004575076 15 1 0.000285782 -0.000460084 -0.000409861 16 8 -0.001387032 -0.000807929 0.000636932 17 8 -0.000368483 -0.001652776 0.003054004 18 1 0.000267796 0.000235939 0.000728574 19 1 -0.000055643 0.000147347 -0.000675841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737635 RMS 0.001288130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294381 RMS 0.000536026 Search for a local minimum. Step number 58 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 55 56 57 58 DE= -1.54D-04 DEPred=-1.14D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D+00 3.3163D-01 Trust test= 1.35D+00 RLast= 1.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00634 0.01748 0.01865 0.02084 Eigenvalues --- 0.02120 0.02134 0.02166 0.02187 0.02236 Eigenvalues --- 0.02719 0.03650 0.04659 0.05766 0.06160 Eigenvalues --- 0.07331 0.07758 0.09249 0.10156 0.11173 Eigenvalues --- 0.13149 0.14730 0.16004 0.16031 0.16048 Eigenvalues --- 0.16187 0.20879 0.21965 0.22828 0.24339 Eigenvalues --- 0.24809 0.26455 0.26546 0.28031 0.33071 Eigenvalues --- 0.33453 0.33692 0.33773 0.33930 0.35429 Eigenvalues --- 0.37594 0.40653 0.41861 0.43519 0.45305 Eigenvalues --- 0.46455 0.48438 0.52399 0.54976 0.65115 Eigenvalues --- 1.10596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 RFO step: Lambda=-4.38186248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91719 -1.28926 0.37207 Iteration 1 RMS(Cart)= 0.01795707 RMS(Int)= 0.00017671 Iteration 2 RMS(Cart)= 0.00021061 RMS(Int)= 0.00003935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68201 -0.00016 -0.00047 0.00003 -0.00044 2.68157 R2 2.63429 -0.00028 0.00010 -0.00013 -0.00004 2.63424 R3 2.81415 0.00074 0.00243 -0.00051 0.00192 2.81607 R4 2.63464 -0.00048 0.00005 -0.00019 -0.00015 2.63450 R5 2.81157 0.00092 0.00037 0.00071 0.00110 2.81267 R6 2.64783 0.00060 -0.00035 0.00100 0.00066 2.64849 R7 2.05645 0.00010 -0.00031 0.00024 -0.00007 2.05637 R8 2.63900 -0.00019 -0.00007 0.00020 0.00014 2.63914 R9 2.05844 0.00009 0.00029 0.00011 0.00040 2.05884 R10 2.64838 0.00032 -0.00049 0.00100 0.00052 2.64890 R11 2.05821 0.00013 0.00021 0.00015 0.00036 2.05857 R12 2.05635 0.00011 -0.00032 0.00024 -0.00007 2.05628 R13 2.09728 -0.00009 0.00132 0.00010 0.00142 2.09870 R14 3.36618 -0.00130 -0.00322 -0.00076 -0.00400 3.36218 R15 2.09993 -0.00042 -0.00238 0.00088 -0.00150 2.09843 R16 3.37248 -0.00135 -0.00426 0.00039 -0.00389 3.36859 R17 2.09447 0.00062 0.00003 0.00100 0.00103 2.09550 R18 2.09585 0.00058 0.00116 0.00016 0.00132 2.09717 R19 2.73314 0.00011 0.00008 0.00100 0.00109 2.73422 R20 2.72514 0.00329 0.00320 0.00053 0.00373 2.72888 A1 2.09613 0.00019 0.00096 0.00004 0.00101 2.09715 A2 2.01495 -0.00007 -0.00002 -0.00015 -0.00026 2.01469 A3 2.17210 -0.00012 -0.00094 0.00010 -0.00075 2.17135 A4 2.09661 -0.00002 -0.00063 0.00014 -0.00048 2.09613 A5 2.01214 0.00026 -0.00038 0.00068 0.00021 2.01235 A6 2.17442 -0.00024 0.00103 -0.00083 0.00028 2.17470 A7 2.08396 0.00003 -0.00007 0.00012 0.00003 2.08398 A8 2.10044 0.00000 -0.00037 0.00017 -0.00020 2.10025 A9 2.09878 -0.00003 0.00045 -0.00029 0.00017 2.09896 A10 2.10273 -0.00006 0.00041 -0.00023 0.00019 2.10292 A11 2.08737 -0.00001 0.00016 -0.00023 -0.00007 2.08730 A12 2.09309 0.00008 -0.00057 0.00045 -0.00012 2.09297 A13 2.10285 -0.00012 -0.00004 -0.00019 -0.00022 2.10263 A14 2.09304 0.00012 -0.00037 0.00046 0.00008 2.09312 A15 2.08730 0.00000 0.00041 -0.00027 0.00014 2.08744 A16 2.08407 -0.00002 -0.00063 0.00013 -0.00051 2.08356 A17 2.10089 0.00004 0.00023 0.00008 0.00032 2.10121 A18 2.09823 -0.00002 0.00040 -0.00022 0.00019 2.09842 A19 1.95193 0.00016 -0.00688 0.00084 -0.00601 1.94592 A20 1.84136 -0.00068 -0.00090 -0.00003 -0.00111 1.84025 A21 1.93908 0.00045 0.00516 0.00040 0.00561 1.94468 A22 1.95981 0.00008 -0.00305 0.00171 -0.00133 1.95848 A23 1.81211 0.00008 0.00297 -0.00055 0.00241 1.81452 A24 1.96280 -0.00006 0.00273 -0.00236 0.00043 1.96323 A25 1.84215 -0.00090 0.00019 -0.00114 -0.00109 1.84106 A26 1.95311 0.00004 0.00101 -0.00001 0.00102 1.95413 A27 1.95017 0.00020 -0.00203 -0.00005 -0.00201 1.94816 A28 1.95854 0.00037 0.00085 0.00043 0.00136 1.95990 A29 1.95362 0.00025 -0.00036 0.00080 0.00045 1.95407 A30 1.80963 0.00009 0.00029 0.00004 0.00030 1.80993 A31 1.71335 0.00138 0.00242 0.00080 0.00304 1.71639 A32 1.91356 -0.00081 0.00179 -0.00347 -0.00167 1.91188 A33 1.92006 -0.00127 -0.00093 -0.00101 -0.00190 1.91817 A34 1.89392 0.00084 -0.00096 0.00720 0.00630 1.90022 A35 1.90940 0.00016 0.00555 -0.00195 0.00366 1.91306 A36 2.07815 0.00001 -0.00617 -0.00107 -0.00730 2.07085 D1 -0.00801 0.00010 0.00183 0.00260 0.00443 -0.00358 D2 3.13942 -0.00002 -0.00037 0.00388 0.00349 -3.14027 D3 3.13692 0.00014 -0.00079 0.00401 0.00323 3.14015 D4 0.00116 0.00002 -0.00299 0.00529 0.00230 0.00346 D5 0.00425 -0.00003 -0.00049 -0.00166 -0.00215 0.00211 D6 -3.13701 -0.00006 -0.00070 -0.00170 -0.00240 -3.13940 D7 -3.14100 -0.00008 0.00238 -0.00320 -0.00084 3.14135 D8 0.00093 -0.00010 0.00216 -0.00324 -0.00109 -0.00016 D9 -2.16133 0.00010 0.02806 -0.00385 0.02419 -2.13714 D10 -0.02583 -0.00014 0.01971 -0.00129 0.01839 -0.00745 D11 2.10591 -0.00038 0.02539 -0.00394 0.02142 2.12733 D12 0.98376 0.00014 0.02531 -0.00237 0.02294 1.00670 D13 3.11926 -0.00010 0.01696 0.00019 0.01713 3.13639 D14 -1.03218 -0.00034 0.02264 -0.00246 0.02016 -1.01201 D15 0.00609 -0.00009 -0.00192 -0.00147 -0.00340 0.00268 D16 -3.13452 -0.00012 -0.00255 -0.00188 -0.00443 -3.13895 D17 3.14127 0.00004 0.00048 -0.00287 -0.00238 3.13889 D18 0.00066 0.00001 -0.00014 -0.00328 -0.00340 -0.00274 D19 0.02409 0.00011 -0.01531 -0.00645 -0.02171 0.00237 D20 -2.11106 0.00022 -0.01708 -0.00623 -0.02326 -2.13433 D21 2.15151 -0.00006 -0.01678 -0.00625 -0.02301 2.12850 D22 -3.11137 -0.00002 -0.01761 -0.00511 -0.02270 -3.13407 D23 1.03666 0.00009 -0.01938 -0.00489 -0.02424 1.01242 D24 -0.98395 -0.00018 -0.01908 -0.00490 -0.02399 -1.00794 D25 -0.00052 0.00002 0.00070 -0.00056 0.00016 -0.00037 D26 -3.14075 0.00000 0.00012 -0.00056 -0.00044 -3.14119 D27 3.14008 0.00005 0.00133 -0.00015 0.00118 3.14126 D28 -0.00015 0.00002 0.00074 -0.00016 0.00059 0.00044 D29 -0.00323 0.00005 0.00063 0.00150 0.00213 -0.00110 D30 3.13773 0.00004 0.00068 0.00162 0.00230 3.14003 D31 3.13699 0.00007 0.00122 0.00150 0.00272 3.13972 D32 -0.00523 0.00007 0.00127 0.00162 0.00289 -0.00234 D33 0.00131 -0.00004 -0.00073 -0.00037 -0.00110 0.00021 D34 -3.14061 -0.00001 -0.00051 -0.00033 -0.00085 -3.14146 D35 -3.13964 -0.00004 -0.00078 -0.00049 -0.00127 -3.14092 D36 0.00161 -0.00001 -0.00057 -0.00045 -0.00102 0.00059 D37 0.03470 0.00020 -0.02482 -0.00224 -0.02707 0.00763 D38 -1.93870 -0.00109 -0.02543 -0.00949 -0.03489 -1.97359 D39 2.02731 0.00061 -0.01782 -0.00436 -0.02220 2.00510 D40 2.16513 0.00001 -0.03568 -0.00023 -0.03593 2.12920 D41 0.19173 -0.00129 -0.03629 -0.00748 -0.04375 0.14798 D42 -2.12545 0.00041 -0.02869 -0.00235 -0.03107 -2.15652 D43 -2.08169 0.00013 -0.03211 -0.00135 -0.03347 -2.11517 D44 2.22809 -0.00117 -0.03273 -0.00861 -0.04129 2.18680 D45 -0.08909 0.00054 -0.02512 -0.00347 -0.02861 -0.11770 D46 -0.03417 -0.00019 0.02332 0.00488 0.02824 -0.00593 D47 1.95484 -0.00022 0.02606 0.00361 0.02967 1.98451 D48 -2.03519 0.00055 0.02149 0.00625 0.02778 -2.00742 D49 2.09749 -0.00051 0.02518 0.00437 0.02957 2.12706 D50 -2.19669 -0.00055 0.02792 0.00311 0.03100 -2.16569 D51 0.09647 0.00022 0.02336 0.00575 0.02911 0.12557 D52 -2.15937 0.00001 0.02586 0.00522 0.03113 -2.12823 D53 -0.17036 -0.00003 0.02861 0.00396 0.03257 -0.13779 D54 2.12280 0.00074 0.02404 0.00660 0.03067 2.15347 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.066873 0.001800 NO RMS Displacement 0.017961 0.001200 NO Predicted change in Energy=-4.760306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.972959 -1.399874 0.129771 2 6 0 -2.600150 -1.412564 -0.229215 3 6 0 -1.906497 -0.213039 -0.382645 4 6 0 -2.576470 1.000519 -0.176071 5 6 0 -3.926849 1.012724 0.179936 6 6 0 -4.632106 -0.188767 0.334537 7 6 0 -4.611860 -2.739495 0.263645 8 6 0 -2.005749 -2.763342 -0.422660 9 1 0 -0.854329 -0.218233 -0.660250 10 1 0 -2.037479 1.939780 -0.295511 11 1 0 -4.438220 1.961227 0.339688 12 1 0 -5.684206 -0.174672 0.611899 13 1 0 -5.487594 -2.841957 -0.411629 14 16 0 -3.330667 -3.915072 -0.113297 15 1 0 -5.037568 -2.886186 1.278700 16 8 0 -3.651264 -4.601785 -1.345827 17 8 0 -3.025188 -4.701870 1.058427 18 1 0 -1.136322 -2.933270 0.244315 19 1 0 -1.582419 -2.881712 -1.441671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419027 0.000000 3 C 2.437502 1.394115 0.000000 4 C 2.793852 2.413784 1.401520 0.000000 5 C 2.413560 2.794558 2.429159 1.396572 0.000000 6 C 1.393981 2.438102 2.818489 2.429148 1.401738 7 C 1.490201 2.459803 3.757613 4.280638 3.815153 8 C 2.456449 1.488400 2.552547 3.814862 4.279301 9 H 3.427283 2.158729 1.088187 2.164615 3.414901 10 H 3.883329 3.399884 2.158560 1.089491 2.157592 11 H 3.399637 3.883892 3.414501 2.157564 1.089348 12 H 2.159151 3.428009 3.906619 3.414673 2.164441 13 H 2.160285 3.227037 4.442556 4.826463 4.200528 14 S 2.607267 2.609528 3.975658 4.973508 4.972382 15 H 2.159294 3.222790 4.439526 4.824918 4.200294 16 O 3.540213 3.538755 4.820064 5.823170 5.824655 17 O 3.558630 3.557838 4.845386 5.851715 5.851608 18 H 3.226598 2.163231 2.895843 4.210160 4.833431 19 H 3.221794 2.159681 2.889357 4.202571 4.826240 6 7 8 9 10 6 C 0.000000 7 C 2.551793 0.000000 8 C 3.754934 2.695069 0.000000 9 H 3.906670 4.618374 2.803533 0.000000 10 H 3.414640 5.369889 4.704948 2.487951 0.000000 11 H 2.158725 4.704543 5.368393 4.312099 2.483444 12 H 1.088137 2.801700 4.615471 4.994795 4.311951 13 H 2.885834 1.110587 3.482749 5.330374 5.897609 14 S 3.972360 1.779191 1.782580 4.483082 5.998736 15 H 2.886504 1.110443 3.478742 5.327006 5.896493 16 O 4.822904 2.642209 2.634355 5.244844 6.819057 17 O 4.845028 2.645775 2.644005 5.269676 6.849835 18 H 4.445328 3.480989 1.108889 2.875619 4.984989 19 H 4.439308 3.479344 1.109777 2.869644 4.976701 11 12 13 14 15 11 H 0.000000 12 H 2.487699 0.000000 13 H 4.973554 2.863682 0.000000 14 S 5.996896 4.478353 2.427532 0.000000 15 H 4.973768 2.866194 1.749769 2.431003 0.000000 16 O 6.821538 5.250226 2.709581 1.446888 3.428303 17 O 6.849096 5.269278 3.418155 1.444059 2.719358 18 H 5.904890 5.331813 4.401382 2.430426 4.036322 19 H 5.897703 5.326337 4.038930 2.426680 4.397555 16 17 18 19 16 O 0.000000 17 O 2.486448 0.000000 18 H 3.411367 2.712662 0.000000 19 H 2.692202 3.412484 1.744767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700338 0.708560 -0.003087 2 6 0 -0.700092 -0.710462 -0.006923 3 6 0 -1.906087 -1.409833 -0.003096 4 6 0 -3.113835 -0.698787 0.001275 5 6 0 -3.113868 0.697784 0.002251 6 6 0 -1.905759 1.408655 0.000201 7 6 0 0.645324 1.348781 -0.005799 8 6 0 0.645664 -1.346286 -0.008423 9 1 0 -1.910369 -2.498011 -0.003530 10 1 0 -4.058115 -1.242215 0.004657 11 1 0 -4.057978 1.241229 0.004182 12 1 0 -1.910370 2.496782 0.001094 13 1 0 0.777440 2.021909 0.867612 14 16 0 1.809822 0.003627 -0.000510 15 1 0 0.774065 2.018496 -0.882150 16 8 0 2.530837 -0.007431 1.253883 17 8 0 2.563413 0.000946 -1.232338 18 1 0 0.786124 -2.017807 -0.879609 19 1 0 0.782008 -2.017017 0.865153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312476 0.6747365 0.5990579 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9042804918 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000939 -0.001412 0.000153 Ang= 0.20 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) = -0.101597644600 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9971 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 0.000298493 0.000510661 0.000230265 2 6 -0.000726293 0.000832283 0.000002624 3 6 -0.000096282 -0.000795124 0.000113678 4 6 -0.000466158 0.000304904 0.000091739 5 6 0.000434601 0.000105901 -0.000063629 6 6 0.000266643 -0.000453505 -0.000087194 7 6 -0.001046125 -0.000710907 0.000492713 8 6 0.000433221 -0.001867240 0.000010253 9 1 0.000117853 0.000063017 -0.000007247 10 1 0.000046476 -0.000054967 0.000023166 11 1 -0.000074531 -0.000017114 -0.000023414 12 1 -0.000118868 0.000027161 -0.000002962 13 1 0.000206816 -0.000027494 0.000043135 14 16 0.001299216 0.002073213 -0.003063775 15 1 0.000228848 -0.000195909 -0.000199765 16 8 -0.000757606 0.000069482 0.000313876 17 8 -0.000046774 -0.000282680 0.001958043 18 1 0.000052817 0.000289695 0.000578378 19 1 -0.000052349 0.000128622 -0.000409883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063775 RMS 0.000718152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732900 RMS 0.000326099 Search for a local minimum. Step number 59 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 55 56 57 58 59 DE= -8.16D-05 DEPred=-4.76D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D+00 4.7053D-01 Trust test= 1.71D+00 RLast= 1.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00631 0.01744 0.01851 0.02084 Eigenvalues --- 0.02114 0.02131 0.02165 0.02187 0.02237 Eigenvalues --- 0.02734 0.03662 0.04910 0.05520 0.05997 Eigenvalues --- 0.07519 0.08325 0.09419 0.10025 0.10714 Eigenvalues --- 0.13109 0.14181 0.16010 0.16023 0.16052 Eigenvalues --- 0.16222 0.21008 0.21954 0.22823 0.24316 Eigenvalues --- 0.24763 0.26399 0.27058 0.27743 0.31677 Eigenvalues --- 0.33199 0.33667 0.33748 0.33866 0.34442 Eigenvalues --- 0.37260 0.40328 0.41554 0.43484 0.45288 Eigenvalues --- 0.45669 0.48049 0.49947 0.54108 0.64392 Eigenvalues --- 0.97936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 RFO step: Lambda=-1.99189827D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52791 -0.46324 -0.22891 0.16423 Iteration 1 RMS(Cart)= 0.00984594 RMS(Int)= 0.00006758 Iteration 2 RMS(Cart)= 0.00006659 RMS(Int)= 0.00003903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68157 -0.00001 0.00005 -0.00057 -0.00052 2.68105 R2 2.63424 -0.00038 -0.00023 -0.00021 -0.00044 2.63380 R3 2.81607 0.00026 0.00069 0.00082 0.00151 2.81758 R4 2.63450 -0.00048 -0.00023 -0.00040 -0.00064 2.63386 R5 2.81267 0.00073 0.00086 0.00135 0.00222 2.81489 R6 2.64849 0.00026 0.00055 -0.00022 0.00034 2.64883 R7 2.05637 0.00012 0.00001 0.00005 0.00006 2.05643 R8 2.63914 -0.00034 -0.00016 -0.00049 -0.00064 2.63850 R9 2.05884 -0.00003 0.00023 -0.00030 -0.00006 2.05878 R10 2.64890 0.00010 0.00043 -0.00030 0.00013 2.64903 R11 2.05857 0.00002 0.00022 -0.00014 0.00008 2.05865 R12 2.05628 0.00011 -0.00008 0.00024 0.00017 2.05645 R13 2.09870 -0.00019 0.00039 -0.00053 -0.00014 2.09856 R14 3.36218 -0.00036 -0.00148 0.00110 -0.00040 3.36179 R15 2.09843 -0.00024 -0.00059 -0.00087 -0.00145 2.09698 R16 3.36859 -0.00097 -0.00250 -0.00178 -0.00430 3.36429 R17 2.09550 0.00034 0.00056 0.00026 0.00081 2.09631 R18 2.09717 0.00034 0.00086 -0.00010 0.00076 2.09794 R19 2.73422 -0.00013 0.00064 -0.00108 -0.00044 2.73378 R20 2.72888 0.00173 0.00256 0.00039 0.00295 2.73183 A1 2.09715 0.00001 0.00035 -0.00010 0.00026 2.09741 A2 2.01469 -0.00002 -0.00007 0.00023 0.00007 2.01476 A3 2.17135 0.00002 -0.00029 -0.00012 -0.00033 2.17102 A4 2.09613 0.00004 -0.00006 0.00016 0.00010 2.09623 A5 2.01235 0.00029 0.00011 0.00098 0.00100 2.01335 A6 2.17470 -0.00032 -0.00004 -0.00112 -0.00109 2.17361 A7 2.08398 0.00001 -0.00009 -0.00007 -0.00019 2.08380 A8 2.10025 0.00006 0.00005 0.00051 0.00057 2.10082 A9 2.09896 -0.00007 0.00005 -0.00044 -0.00038 2.09857 A10 2.10292 -0.00005 0.00005 0.00000 0.00006 2.10298 A11 2.08730 -0.00004 -0.00009 -0.00041 -0.00050 2.08680 A12 2.09297 0.00009 0.00004 0.00040 0.00044 2.09341 A13 2.10263 -0.00003 0.00000 0.00000 0.00001 2.10263 A14 2.09312 0.00008 0.00007 0.00037 0.00044 2.09356 A15 2.08744 -0.00005 -0.00007 -0.00037 -0.00045 2.08699 A16 2.08356 0.00003 -0.00023 0.00002 -0.00023 2.08333 A17 2.10121 0.00001 0.00025 0.00010 0.00036 2.10157 A18 2.09842 -0.00004 -0.00002 -0.00011 -0.00013 2.09829 A19 1.94592 0.00030 -0.00203 0.00056 -0.00142 1.94450 A20 1.84025 -0.00052 -0.00060 -0.00159 -0.00234 1.83791 A21 1.94468 0.00019 0.00241 0.00084 0.00328 1.94796 A22 1.95848 0.00005 -0.00104 0.00080 -0.00020 1.95827 A23 1.81452 0.00000 0.00078 0.00137 0.00212 1.81664 A24 1.96323 0.00001 0.00048 -0.00191 -0.00136 1.96188 A25 1.84106 -0.00070 -0.00050 -0.00144 -0.00209 1.83897 A26 1.95413 -0.00005 -0.00054 -0.00181 -0.00231 1.95182 A27 1.94816 0.00018 -0.00197 0.00022 -0.00168 1.94648 A28 1.95990 0.00030 0.00065 -0.00025 0.00046 1.96036 A29 1.95407 0.00021 -0.00058 0.00256 0.00200 1.95607 A30 1.80993 0.00009 0.00287 0.00078 0.00362 1.81355 A31 1.71639 0.00095 0.00175 0.00178 0.00335 1.71974 A32 1.91188 -0.00056 -0.00232 0.00166 -0.00064 1.91124 A33 1.91817 -0.00090 -0.00101 -0.00488 -0.00584 1.91233 A34 1.90022 0.00036 0.00252 0.00059 0.00317 1.90339 A35 1.91306 -0.00022 0.00109 -0.00095 0.00021 1.91326 A36 2.07085 0.00047 -0.00139 0.00182 0.00036 2.07122 D1 -0.00358 0.00005 0.00229 0.00052 0.00281 -0.00077 D2 -3.14027 -0.00005 0.00188 -0.00242 -0.00055 -3.14082 D3 3.14015 0.00008 0.00213 -0.00151 0.00064 3.14079 D4 0.00346 -0.00002 0.00172 -0.00445 -0.00273 0.00074 D5 0.00211 -0.00001 -0.00106 -0.00036 -0.00141 0.00069 D6 -3.13940 -0.00002 -0.00101 -0.00048 -0.00148 -3.14089 D7 3.14135 -0.00005 -0.00088 0.00186 0.00097 -3.14086 D8 -0.00016 -0.00006 -0.00084 0.00174 0.00090 0.00074 D9 -2.13714 0.00004 0.01624 -0.00123 0.01502 -2.12212 D10 -0.00745 -0.00006 0.01347 -0.00095 0.01248 0.00504 D11 2.12733 -0.00027 0.01506 -0.00381 0.01122 2.13855 D12 1.00670 0.00007 0.01608 -0.00336 0.01274 1.01944 D13 3.13639 -0.00003 0.01330 -0.00308 0.01020 -3.13659 D14 -1.01201 -0.00023 0.01490 -0.00593 0.00893 -1.00308 D15 0.00268 -0.00006 -0.00181 -0.00052 -0.00233 0.00035 D16 -3.13895 -0.00006 -0.00208 -0.00047 -0.00255 -3.14150 D17 3.13889 0.00006 -0.00136 0.00272 0.00137 3.14026 D18 -0.00274 0.00005 -0.00163 0.00277 0.00114 -0.00160 D19 0.00237 0.00009 -0.01596 0.00745 -0.00848 -0.00611 D20 -2.13433 0.00020 -0.01613 0.00975 -0.00634 -2.14067 D21 2.12850 0.00000 -0.01811 0.00977 -0.00833 2.12016 D22 -3.13407 -0.00002 -0.01639 0.00436 -0.01202 3.13710 D23 1.01242 0.00010 -0.01656 0.00666 -0.00988 1.00254 D24 -1.00794 -0.00011 -0.01854 0.00668 -0.01187 -1.01982 D25 -0.00037 0.00002 0.00013 0.00037 0.00050 0.00013 D26 -3.14119 0.00000 -0.00018 0.00001 -0.00017 -3.14135 D27 3.14126 0.00003 0.00040 0.00032 0.00072 -3.14120 D28 0.00044 0.00001 0.00009 -0.00004 0.00006 0.00050 D29 -0.00110 0.00002 0.00111 -0.00021 0.00089 -0.00021 D30 3.14003 0.00001 0.00113 0.00000 0.00113 3.14116 D31 3.13972 0.00004 0.00141 0.00015 0.00156 3.14128 D32 -0.00234 0.00003 0.00144 0.00036 0.00180 -0.00054 D33 0.00021 -0.00002 -0.00063 0.00021 -0.00042 -0.00021 D34 -3.14146 -0.00001 -0.00067 0.00032 -0.00035 3.14137 D35 -3.14092 -0.00002 -0.00066 0.00000 -0.00066 -3.14157 D36 0.00059 -0.00001 -0.00070 0.00012 -0.00059 0.00001 D37 0.00763 0.00010 -0.01985 0.00471 -0.01516 -0.00753 D38 -1.97359 -0.00055 -0.02274 0.00273 -0.01998 -1.99357 D39 2.00510 0.00000 -0.01815 0.00289 -0.01529 1.98981 D40 2.12920 0.00016 -0.02331 0.00482 -0.01852 2.11068 D41 0.14798 -0.00049 -0.02620 0.00284 -0.02334 0.12464 D42 -2.15652 0.00006 -0.02161 0.00301 -0.01865 -2.17516 D43 -2.11517 0.00020 -0.02269 0.00583 -0.01687 -2.13203 D44 2.18680 -0.00046 -0.02558 0.00385 -0.02169 2.16511 D45 -0.11770 0.00010 -0.02099 0.00401 -0.01700 -0.13469 D46 -0.00593 -0.00011 0.02072 -0.00692 0.01383 0.00790 D47 1.98451 -0.00019 0.01973 -0.00412 0.01561 2.00011 D48 -2.00742 0.00052 0.02068 -0.00200 0.01871 -1.98871 D49 2.12706 -0.00045 0.02011 -0.01023 0.00989 2.13695 D50 -2.16569 -0.00054 0.01912 -0.00743 0.01166 -2.15403 D51 0.12557 0.00018 0.02007 -0.00532 0.01476 0.14034 D52 -2.12823 0.00000 0.02378 -0.00773 0.01608 -2.11215 D53 -0.13779 -0.00009 0.02278 -0.00493 0.01786 -0.11994 D54 2.15347 0.00063 0.02373 -0.00281 0.02096 2.17443 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.039256 0.001800 NO RMS Displacement 0.009850 0.001200 NO Predicted change in Energy=-2.387392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973463 -1.399829 0.127786 2 6 0 -2.601571 -1.412720 -0.233611 3 6 0 -1.906508 -0.213812 -0.382356 4 6 0 -2.575277 0.999849 -0.171331 5 6 0 -3.925251 1.012265 0.184887 6 6 0 -4.631553 -0.189082 0.336434 7 6 0 -4.614280 -2.739871 0.257116 8 6 0 -2.006531 -2.763964 -0.430854 9 1 0 -0.854189 -0.218708 -0.659516 10 1 0 -2.034741 1.938651 -0.287056 11 1 0 -4.436259 1.960587 0.347157 12 1 0 -5.683585 -0.174685 0.614386 13 1 0 -5.481735 -2.842314 -0.428643 14 16 0 -3.327349 -3.912899 -0.107012 15 1 0 -5.049284 -2.889101 1.267005 16 8 0 -3.648888 -4.619260 -1.327862 17 8 0 -3.022646 -4.681097 1.079093 18 1 0 -1.131862 -2.930141 0.230907 19 1 0 -1.592922 -2.881456 -1.454390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418753 0.000000 3 C 2.437044 1.393778 0.000000 4 C 2.793358 2.413516 1.401698 0.000000 5 C 2.413251 2.794248 2.429064 1.396236 0.000000 6 C 1.393746 2.437841 2.818358 2.428921 1.401807 7 C 1.491001 2.460313 3.757915 4.280958 3.815560 8 C 2.457999 1.489576 2.552573 3.815379 4.280248 9 H 3.427062 2.158797 1.088217 2.164567 3.414634 10 H 3.882806 3.399388 2.158384 1.089458 2.157533 11 H 3.399221 3.883629 3.414651 2.157568 1.089393 12 H 2.159231 3.427921 3.906576 3.414449 2.164500 13 H 2.159921 3.221354 4.437726 4.824513 4.202004 14 S 2.605400 2.606468 3.972134 4.970397 4.969902 15 H 2.161745 3.228443 4.444615 4.828400 4.201795 16 O 3.548097 3.546288 4.830925 5.836488 5.837710 17 O 3.546231 3.547222 4.830966 5.834111 5.833409 18 H 3.229115 2.162958 2.890434 4.205956 4.831946 19 H 3.219546 2.159829 2.892044 4.204259 4.825769 6 7 8 9 10 6 C 0.000000 7 C 2.552080 0.000000 8 C 3.756260 2.697080 0.000000 9 H 3.906568 4.618956 2.803303 0.000000 10 H 3.414589 5.370168 4.704897 2.487293 0.000000 11 H 2.158549 4.704690 5.369382 4.312069 2.483947 12 H 1.088226 2.802005 4.617100 4.994780 4.311942 13 H 2.889255 1.110512 3.476087 5.324546 5.895713 14 S 3.970442 1.778982 1.780305 4.479824 5.995322 15 H 2.886271 1.109673 3.486650 5.333038 5.899979 16 O 4.833424 2.641257 2.635163 5.255653 6.833370 17 O 4.828905 2.641459 2.643450 5.257174 6.831060 18 H 4.446615 3.487711 1.109319 2.867372 4.978816 19 H 4.437253 3.475328 1.110181 2.875375 4.979087 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 4.976218 2.871393 0.000000 14 S 5.994480 4.477332 2.427133 0.000000 15 H 4.974072 2.862918 1.750550 2.429228 0.000000 16 O 6.835205 5.259901 2.706558 1.446654 3.418756 17 O 6.829788 5.253979 3.420747 1.445620 2.711793 18 H 5.903540 5.334583 4.400468 2.429026 4.052330 19 H 5.897078 5.323530 4.022009 2.426425 4.399147 16 17 18 19 16 O 0.000000 17 O 2.487857 0.000000 18 H 3.408563 2.712993 0.000000 19 H 2.694990 3.420724 1.747905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699630 0.708588 0.002702 2 6 0 -0.699422 -0.710164 0.000373 3 6 0 -1.905085 -1.409439 -0.002066 4 6 0 -3.112906 -0.698154 -0.002620 5 6 0 -3.112856 0.698080 -0.000909 6 6 0 -1.904647 1.408917 0.001635 7 6 0 0.646730 1.349201 0.006276 8 6 0 0.646741 -1.347877 0.002838 9 1 0 -1.909917 -2.497644 -0.003771 10 1 0 -4.056958 -1.241921 -0.004298 11 1 0 -4.056732 1.242025 -0.001767 12 1 0 -1.909336 2.497132 0.002752 13 1 0 0.778481 2.010962 0.888291 14 16 0 1.807994 0.001548 -0.002402 15 1 0 0.779032 2.027174 -0.862184 16 8 0 2.547511 -0.006868 1.240921 17 8 0 2.543530 0.004216 -1.246908 18 1 0 0.783954 -2.025153 -0.864952 19 1 0 0.781704 -2.011042 0.882894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5298004 0.6753318 0.5995403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9344307001 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000911 0.000047 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101631662509 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9971 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 -0.000330132 -0.000025881 0.000222157 2 6 -0.000196229 0.000392664 0.000112965 3 6 -0.000027443 -0.000525846 0.000038150 4 6 -0.000197364 0.000288989 0.000052616 5 6 0.000199609 0.000173462 -0.000028166 6 6 0.000185389 -0.000354291 -0.000059246 7 6 -0.000320861 0.000120458 -0.000248456 8 6 0.000366562 -0.000734214 -0.000067774 9 1 0.000102403 0.000037464 -0.000035041 10 1 0.000028895 -0.000010051 0.000001177 11 1 -0.000037370 0.000000918 -0.000000199 12 1 -0.000079228 -0.000001913 0.000011030 13 1 0.000071729 -0.000068797 0.000159723 14 16 0.000481860 0.000248446 -0.001122899 15 1 0.000081994 -0.000037191 0.000045864 16 8 -0.000475089 0.000104821 -0.000017048 17 8 0.000106697 0.000157108 0.000743079 18 1 0.000028203 0.000196740 0.000305189 19 1 0.000010376 0.000037114 -0.000113121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122899 RMS 0.000279542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548686 RMS 0.000148739 Search for a local minimum. Step number 60 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 55 56 57 58 59 60 DE= -3.40D-05 DEPred=-2.39D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 5.0454D+00 2.5124D-01 Trust test= 1.42D+00 RLast= 8.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00637 0.01743 0.01842 0.02085 Eigenvalues --- 0.02093 0.02130 0.02157 0.02187 0.02238 Eigenvalues --- 0.02730 0.03649 0.04735 0.05018 0.06263 Eigenvalues --- 0.07483 0.07689 0.09320 0.09890 0.10391 Eigenvalues --- 0.12647 0.13712 0.16005 0.16024 0.16057 Eigenvalues --- 0.16192 0.19874 0.21947 0.22797 0.24009 Eigenvalues --- 0.24467 0.25033 0.26512 0.27322 0.31035 Eigenvalues --- 0.33176 0.33654 0.33740 0.33867 0.34175 Eigenvalues --- 0.37224 0.40098 0.41153 0.43459 0.44551 Eigenvalues --- 0.45606 0.48018 0.48909 0.54114 0.64360 Eigenvalues --- 0.95731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-5.82961816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82839 -0.67661 -0.88646 1.05147 -0.31679 Iteration 1 RMS(Cart)= 0.00359096 RMS(Int)= 0.00005662 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00005552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68105 0.00017 -0.00016 0.00042 0.00025 2.68131 R2 2.63380 -0.00023 -0.00042 -0.00023 -0.00064 2.63316 R3 2.81758 -0.00019 -0.00033 -0.00025 -0.00059 2.81699 R4 2.63386 -0.00021 -0.00057 -0.00015 -0.00071 2.63315 R5 2.81489 0.00034 0.00167 0.00004 0.00170 2.81659 R6 2.64883 0.00026 0.00063 0.00021 0.00083 2.64965 R7 2.05643 0.00011 0.00028 0.00007 0.00035 2.05678 R8 2.63850 -0.00009 -0.00041 -0.00010 -0.00054 2.63796 R9 2.05878 0.00001 -0.00022 0.00010 -0.00012 2.05866 R10 2.64903 0.00021 0.00055 0.00011 0.00065 2.64969 R11 2.05865 0.00002 -0.00005 0.00005 0.00001 2.05866 R12 2.05645 0.00008 0.00038 -0.00003 0.00035 2.05680 R13 2.09856 -0.00015 -0.00090 -0.00021 -0.00111 2.09746 R14 3.36179 0.00000 0.00153 -0.00009 0.00146 3.36325 R15 2.09698 0.00001 0.00042 -0.00006 0.00036 2.09734 R16 3.36429 -0.00023 -0.00072 -0.00026 -0.00096 3.36332 R17 2.09631 0.00017 0.00081 -0.00001 0.00080 2.09711 R18 2.09794 0.00010 -0.00011 -0.00018 -0.00028 2.09766 R19 2.73378 0.00007 -0.00028 -0.00006 -0.00034 2.73344 R20 2.73183 0.00055 0.00040 0.00045 0.00084 2.73267 A1 2.09741 -0.00005 -0.00037 -0.00015 -0.00054 2.09687 A2 2.01476 -0.00001 0.00003 -0.00022 -0.00005 2.01471 A3 2.17102 0.00006 0.00034 0.00037 0.00059 2.17161 A4 2.09623 0.00005 0.00048 -0.00003 0.00044 2.09666 A5 2.01335 0.00016 0.00116 0.00007 0.00135 2.01470 A6 2.17361 -0.00021 -0.00165 -0.00004 -0.00179 2.17182 A7 2.08380 0.00002 -0.00008 0.00010 0.00005 2.08385 A8 2.10082 0.00003 0.00072 -0.00006 0.00064 2.10146 A9 2.09857 -0.00005 -0.00064 -0.00004 -0.00069 2.09788 A10 2.10298 -0.00007 -0.00024 -0.00008 -0.00033 2.10265 A11 2.08680 0.00000 -0.00054 0.00016 -0.00038 2.08641 A12 2.09341 0.00006 0.00078 -0.00008 0.00071 2.09413 A13 2.10263 -0.00002 -0.00002 -0.00002 -0.00005 2.10259 A14 2.09356 0.00004 0.00067 -0.00009 0.00058 2.09414 A15 2.08699 -0.00002 -0.00065 0.00011 -0.00054 2.08645 A16 2.08333 0.00007 0.00022 0.00018 0.00043 2.08376 A17 2.10157 -0.00004 0.00015 -0.00020 -0.00006 2.10150 A18 2.09829 -0.00003 -0.00037 0.00002 -0.00037 2.09792 A19 1.94450 0.00020 0.00321 -0.00028 0.00288 1.94738 A20 1.83791 -0.00015 -0.00139 0.00014 -0.00100 1.83691 A21 1.94796 -0.00004 -0.00044 -0.00001 -0.00052 1.94744 A22 1.95827 0.00000 0.00208 -0.00056 0.00154 1.95981 A23 1.81664 -0.00002 -0.00016 0.00033 0.00018 1.81682 A24 1.96188 0.00001 -0.00326 0.00036 -0.00299 1.95889 A25 1.83897 -0.00036 -0.00205 -0.00007 -0.00193 1.83704 A26 1.95182 -0.00004 -0.00241 -0.00090 -0.00336 1.94846 A27 1.94648 0.00010 0.00003 0.00039 0.00034 1.94682 A28 1.96036 0.00016 -0.00008 -0.00028 -0.00046 1.95990 A29 1.95607 0.00012 0.00212 0.00067 0.00275 1.95882 A30 1.81355 0.00003 0.00245 0.00019 0.00267 1.81622 A31 1.71974 0.00036 0.00130 0.00010 0.00167 1.72141 A32 1.91124 -0.00033 -0.00201 -0.00018 -0.00224 1.90900 A33 1.91233 -0.00033 -0.00438 0.00057 -0.00389 1.90844 A34 1.90339 0.00025 0.00445 0.00047 0.00486 1.90826 A35 1.91326 -0.00027 -0.00355 -0.00055 -0.00419 1.90908 A36 2.07122 0.00032 0.00374 -0.00033 0.00346 2.07467 D1 -0.00077 0.00000 0.00156 -0.00048 0.00108 0.00031 D2 -3.14082 -0.00003 0.00036 -0.00048 -0.00010 -3.14093 D3 3.14079 0.00004 0.00159 -0.00030 0.00128 -3.14112 D4 0.00074 0.00001 0.00038 -0.00030 0.00009 0.00083 D5 0.00069 0.00001 -0.00112 0.00029 -0.00083 -0.00014 D6 -3.14089 0.00001 -0.00107 0.00034 -0.00073 3.14157 D7 -3.14086 -0.00004 -0.00115 0.00009 -0.00104 3.14128 D8 0.00074 -0.00004 -0.00110 0.00014 -0.00094 -0.00020 D9 -2.12212 -0.00006 -0.00656 0.00000 -0.00654 -2.12867 D10 0.00504 -0.00004 -0.00298 -0.00075 -0.00368 0.00135 D11 2.13855 -0.00014 -0.00806 -0.00024 -0.00826 2.13029 D12 1.01944 -0.00001 -0.00654 0.00019 -0.00634 1.01310 D13 -3.13659 0.00001 -0.00295 -0.00056 -0.00348 -3.14007 D14 -1.00308 -0.00010 -0.00804 -0.00004 -0.00805 -1.01113 D15 0.00035 -0.00001 -0.00093 0.00032 -0.00060 -0.00025 D16 -3.14150 -0.00001 -0.00081 0.00050 -0.00031 3.14138 D17 3.14026 0.00003 0.00040 0.00033 0.00070 3.14096 D18 -0.00160 0.00003 0.00052 0.00050 0.00100 -0.00060 D19 -0.00611 0.00002 0.00241 0.00119 0.00355 -0.00256 D20 -2.14067 0.00007 0.00526 0.00209 0.00728 -2.13339 D21 2.12016 0.00000 0.00369 0.00218 0.00586 2.12602 D22 3.13710 -0.00001 0.00114 0.00118 0.00230 3.13940 D23 1.00254 0.00004 0.00399 0.00209 0.00604 1.00858 D24 -1.01982 -0.00003 0.00242 0.00217 0.00461 -1.01520 D25 0.00013 0.00001 -0.00012 0.00001 -0.00012 0.00001 D26 -3.14135 0.00000 -0.00031 0.00009 -0.00022 -3.14157 D27 -3.14120 0.00001 -0.00024 -0.00016 -0.00041 3.14157 D28 0.00050 0.00000 -0.00042 -0.00009 -0.00051 -0.00002 D29 -0.00021 0.00000 0.00057 -0.00020 0.00037 0.00016 D30 3.14116 0.00000 0.00075 -0.00018 0.00058 -3.14145 D31 3.14128 0.00001 0.00075 -0.00027 0.00047 -3.14144 D32 -0.00054 0.00001 0.00094 -0.00025 0.00068 0.00014 D33 -0.00021 -0.00001 0.00006 0.00004 0.00011 -0.00010 D34 3.14137 -0.00001 0.00001 -0.00001 0.00001 3.14138 D35 -3.14157 -0.00001 -0.00012 0.00002 -0.00010 3.14151 D36 0.00001 -0.00001 -0.00017 -0.00003 -0.00020 -0.00019 D37 -0.00753 0.00004 0.00373 0.00127 0.00502 -0.00251 D38 -1.99357 -0.00029 -0.00113 0.00075 -0.00040 -1.99397 D39 1.98981 -0.00020 -0.00106 0.00089 -0.00013 1.98968 D40 2.11068 0.00019 0.00803 0.00070 0.00876 2.11944 D41 0.12464 -0.00014 0.00317 0.00018 0.00334 0.12798 D42 -2.17516 -0.00004 0.00325 0.00032 0.00361 -2.17155 D43 -2.13203 0.00018 0.00704 0.00098 0.00802 -2.12401 D44 2.16511 -0.00015 0.00218 0.00047 0.00260 2.16771 D45 -0.13469 -0.00006 0.00226 0.00060 0.00287 -0.13182 D46 0.00790 -0.00003 -0.00350 -0.00142 -0.00498 0.00292 D47 2.00011 -0.00016 -0.00375 -0.00142 -0.00515 1.99496 D48 -1.98871 0.00025 0.00189 -0.00191 -0.00006 -1.98877 D49 2.13695 -0.00022 -0.00786 -0.00273 -0.01062 2.12632 D50 -2.15403 -0.00035 -0.00811 -0.00273 -0.01079 -2.16482 D51 0.14034 0.00006 -0.00248 -0.00322 -0.00570 0.13463 D52 -2.11215 0.00000 -0.00342 -0.00223 -0.00572 -2.11787 D53 -0.11994 -0.00013 -0.00367 -0.00223 -0.00589 -0.12582 D54 2.17443 0.00029 0.00197 -0.00273 -0.00080 2.17363 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.013599 0.001800 NO RMS Displacement 0.003590 0.001200 NO Predicted change in Energy=-4.511535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974382 -1.400288 0.127340 2 6 0 -2.602352 -1.413217 -0.234056 3 6 0 -1.906796 -0.214975 -0.382357 4 6 0 -2.575221 0.999428 -0.171598 5 6 0 -3.925143 1.012115 0.183679 6 6 0 -4.631846 -0.189425 0.335034 7 6 0 -4.614755 -2.740097 0.257679 8 6 0 -2.004957 -2.764471 -0.430894 9 1 0 -0.854216 -0.219681 -0.659251 10 1 0 -2.033743 1.937664 -0.286908 11 1 0 -4.436702 1.960244 0.345376 12 1 0 -5.684230 -0.174462 0.612354 13 1 0 -5.486277 -2.843777 -0.421759 14 16 0 -3.327425 -3.912113 -0.112042 15 1 0 -5.042239 -2.891412 1.270673 16 8 0 -3.655293 -4.616064 -1.332389 17 8 0 -3.021852 -4.678527 1.075536 18 1 0 -1.134739 -2.928552 0.237931 19 1 0 -1.585726 -2.879981 -1.452204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418887 0.000000 3 C 2.437144 1.393405 0.000000 4 C 2.793860 2.413607 1.402136 0.000000 5 C 2.413563 2.794015 2.428965 1.395949 0.000000 6 C 1.393407 2.437289 2.818013 2.428941 1.402154 7 C 1.490689 2.460118 3.757517 4.281125 3.815775 8 C 2.459930 1.490474 2.551847 3.815675 4.281054 9 H 3.427535 2.159004 1.088401 2.164692 3.414447 10 H 3.883247 3.399194 2.158490 1.089395 2.157658 11 H 3.399184 3.883403 3.414907 2.157670 1.089397 12 H 2.159043 3.427667 3.906418 3.414460 2.164743 13 H 2.161249 3.224710 4.441265 4.827738 4.203760 14 S 2.604827 2.604822 3.969898 4.969164 4.969179 15 H 2.161245 3.225263 4.441490 4.827522 4.203211 16 O 3.545962 3.545877 4.830051 5.835045 5.835039 17 O 3.543056 3.543058 4.826189 5.830438 5.830502 18 H 3.226669 2.161689 2.888656 4.203776 4.828888 19 H 3.223372 2.160742 2.889622 4.203435 4.826738 6 7 8 9 10 6 C 0.000000 7 C 2.551902 0.000000 8 C 3.757400 2.699217 0.000000 9 H 3.906406 4.618973 2.802197 0.000000 10 H 3.414887 5.370256 4.704427 2.486778 0.000000 11 H 2.158532 4.704529 5.370187 4.312256 2.484854 12 H 1.088413 2.802152 4.618827 4.994803 4.312285 13 H 2.889355 1.109926 3.482235 5.329002 5.899182 14 S 3.969861 1.779756 1.779795 4.477750 5.993670 15 H 2.888699 1.109863 3.483752 5.329380 5.898906 16 O 4.830020 2.639723 2.639072 5.256171 6.831823 17 O 4.826227 2.638890 2.639511 5.252565 6.826903 18 H 4.443197 3.485171 1.109743 2.867335 4.976317 19 H 4.439838 3.481133 1.110032 2.870727 4.976780 11 12 13 14 15 11 H 0.000000 12 H 2.486880 0.000000 13 H 4.976818 2.869463 0.000000 14 S 5.993688 4.477646 2.428560 0.000000 15 H 4.976084 2.868337 1.750361 2.427821 0.000000 16 O 6.831787 5.256086 2.706058 1.446476 3.416719 17 O 6.827021 5.252561 3.417834 1.446067 2.704408 18 H 5.900409 5.331329 4.402074 2.428527 4.041842 19 H 5.898061 5.327286 4.034529 2.427930 4.400190 16 17 18 19 16 O 0.000000 17 O 2.490633 0.000000 18 H 3.415669 2.706509 0.000000 19 H 2.703970 3.418581 1.749943 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698725 0.709378 0.001068 2 6 0 -0.698661 -0.709510 0.000767 3 6 0 -1.903769 -1.409003 -0.000339 4 6 0 -3.112240 -0.697959 -0.000847 5 6 0 -3.112261 0.697991 -0.000266 6 6 0 -1.903755 1.409010 0.000636 7 6 0 0.647456 1.349652 0.001635 8 6 0 0.647384 -1.349565 0.002176 9 1 0 -1.908940 -2.497392 -0.000774 10 1 0 -4.055821 -1.242416 -0.001694 11 1 0 -4.055851 1.242438 -0.000531 12 1 0 -1.908850 2.497412 0.000888 13 1 0 0.781089 2.018213 0.877480 14 16 0 1.807658 0.000038 -0.000604 15 1 0 0.781097 2.019845 -0.872880 16 8 0 2.545769 -0.000394 1.243375 17 8 0 2.540445 0.000350 -1.247252 18 1 0 0.781677 -2.021997 -0.870365 19 1 0 0.780788 -2.016316 0.879568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275492 0.6758190 0.5999590 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9529376087 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000924 -0.000038 0.000026 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644621639 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9971 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 -0.000232236 -0.000046339 0.000061952 2 6 0.000150234 0.000056608 -0.000012966 3 6 -0.000013419 -0.000107609 -0.000002834 4 6 -0.000056231 0.000065113 0.000017678 5 6 0.000049625 0.000047727 -0.000013752 6 6 0.000037346 -0.000102272 -0.000003630 7 6 0.000116988 -0.000008418 -0.000046674 8 6 -0.000073536 -0.000129938 -0.000106952 9 1 0.000010155 0.000002142 -0.000003644 10 1 0.000005732 0.000016868 -0.000001505 11 1 -0.000004114 0.000012775 0.000003791 12 1 -0.000001084 0.000001868 -0.000002615 13 1 0.000036978 -0.000008879 0.000002153 14 16 -0.000062393 0.000291606 -0.000268901 15 1 -0.000023820 0.000023211 0.000022601 16 8 -0.000018605 0.000024078 0.000022601 17 8 0.000084147 -0.000166694 0.000244511 18 1 -0.000007366 0.000031717 0.000078838 19 1 0.000001599 -0.000003566 0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291606 RMS 0.000087882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306933 RMS 0.000039347 Search for a local minimum. Step number 61 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 55 56 57 58 59 60 61 DE= -1.30D-05 DEPred=-4.51D-06 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 5.0454D+00 1.0168D-01 Trust test= 2.87D+00 RLast= 3.39D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00175 0.00631 0.01746 0.01847 0.02084 Eigenvalues --- 0.02093 0.02130 0.02158 0.02187 0.02236 Eigenvalues --- 0.02719 0.03533 0.04286 0.05161 0.06175 Eigenvalues --- 0.06814 0.07618 0.09262 0.10094 0.10641 Eigenvalues --- 0.11921 0.13133 0.15991 0.16026 0.16041 Eigenvalues --- 0.16177 0.19521 0.21944 0.22674 0.23470 Eigenvalues --- 0.24380 0.24890 0.26486 0.27215 0.31173 Eigenvalues --- 0.33166 0.33651 0.33728 0.33867 0.34122 Eigenvalues --- 0.37162 0.40095 0.40761 0.43366 0.44108 Eigenvalues --- 0.45624 0.48002 0.48680 0.53912 0.64303 Eigenvalues --- 0.96212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.48289692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08977 -0.08747 -0.01748 0.02943 -0.01425 Iteration 1 RMS(Cart)= 0.00073206 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68131 0.00011 0.00001 0.00024 0.00025 2.68156 R2 2.63316 -0.00006 -0.00005 -0.00010 -0.00015 2.63301 R3 2.81699 -0.00009 -0.00002 -0.00015 -0.00017 2.81683 R4 2.63315 -0.00004 -0.00006 -0.00007 -0.00013 2.63302 R5 2.81659 0.00001 0.00014 0.00000 0.00014 2.81672 R6 2.64965 0.00008 0.00005 0.00011 0.00016 2.64981 R7 2.05678 0.00001 0.00002 0.00002 0.00005 2.05683 R8 2.63796 -0.00002 -0.00004 -0.00005 -0.00009 2.63787 R9 2.05866 0.00002 -0.00001 0.00003 0.00002 2.05868 R10 2.64969 0.00007 0.00004 0.00011 0.00014 2.64983 R11 2.05866 0.00001 0.00000 0.00003 0.00002 2.05868 R12 2.05680 0.00000 0.00003 0.00000 0.00003 2.05684 R13 2.09746 -0.00003 -0.00008 0.00001 -0.00008 2.09738 R14 3.36325 -0.00009 0.00011 -0.00021 -0.00011 3.36314 R15 2.09734 0.00003 0.00000 0.00009 0.00009 2.09742 R16 3.36332 -0.00010 -0.00010 -0.00028 -0.00038 3.36294 R17 2.09711 0.00004 0.00006 0.00011 0.00017 2.09728 R18 2.09766 -0.00001 -0.00003 -0.00010 -0.00013 2.09752 R19 2.73344 -0.00003 -0.00005 -0.00001 -0.00006 2.73338 R20 2.73267 0.00031 0.00006 0.00026 0.00032 2.73299 A1 2.09687 -0.00002 -0.00004 -0.00009 -0.00013 2.09674 A2 2.01471 -0.00002 0.00000 -0.00008 -0.00009 2.01462 A3 2.17161 0.00004 0.00004 0.00017 0.00021 2.17182 A4 2.09666 0.00000 0.00003 0.00001 0.00004 2.09671 A5 2.01470 -0.00003 0.00011 -0.00010 0.00001 2.01472 A6 2.17182 0.00003 -0.00014 0.00009 -0.00005 2.17176 A7 2.08385 0.00001 0.00001 0.00003 0.00004 2.08389 A8 2.10146 0.00000 0.00005 0.00000 0.00005 2.10151 A9 2.09788 -0.00001 -0.00006 -0.00003 -0.00009 2.09779 A10 2.10265 -0.00001 -0.00002 -0.00004 -0.00006 2.10259 A11 2.08641 0.00001 -0.00003 0.00004 0.00001 2.08642 A12 2.09413 0.00000 0.00005 0.00000 0.00005 2.09418 A13 2.10259 0.00000 -0.00001 0.00000 -0.00001 2.10258 A14 2.09414 0.00000 0.00004 -0.00002 0.00003 2.09417 A15 2.08645 0.00000 -0.00004 0.00002 -0.00002 2.08643 A16 2.08376 0.00002 0.00003 0.00008 0.00011 2.08387 A17 2.10150 -0.00001 -0.00001 -0.00003 -0.00004 2.10147 A18 2.09792 -0.00001 -0.00002 -0.00005 -0.00008 2.09785 A19 1.94738 0.00000 0.00017 -0.00008 0.00009 1.94747 A20 1.83691 0.00002 -0.00009 0.00008 -0.00001 1.83690 A21 1.94744 -0.00003 -0.00001 -0.00001 -0.00002 1.94743 A22 1.95981 -0.00002 0.00012 -0.00032 -0.00021 1.95960 A23 1.81682 0.00001 0.00006 -0.00004 0.00002 1.81684 A24 1.95889 0.00002 -0.00024 0.00037 0.00013 1.95902 A25 1.83704 -0.00001 -0.00016 0.00006 -0.00010 1.83694 A26 1.94846 -0.00002 -0.00026 -0.00043 -0.00069 1.94777 A27 1.94682 0.00001 0.00006 0.00019 0.00025 1.94707 A28 1.95990 0.00000 -0.00004 -0.00012 -0.00016 1.95973 A29 1.95882 0.00001 0.00027 0.00013 0.00040 1.95923 A30 1.81622 0.00002 0.00013 0.00016 0.00029 1.81651 A31 1.72141 0.00004 0.00015 0.00004 0.00019 1.72160 A32 1.90900 -0.00002 -0.00008 -0.00014 -0.00023 1.90877 A33 1.90844 0.00000 -0.00035 0.00025 -0.00010 1.90834 A34 1.90826 0.00000 0.00036 0.00000 0.00036 1.90861 A35 1.90908 -0.00002 -0.00029 -0.00006 -0.00036 1.90872 A36 2.07467 0.00001 0.00020 -0.00007 0.00014 2.07481 D1 0.00031 0.00000 0.00007 -0.00027 -0.00020 0.00012 D2 -3.14093 0.00001 -0.00007 -0.00031 -0.00038 -3.14131 D3 -3.14112 0.00000 0.00003 -0.00028 -0.00024 -3.14136 D4 0.00083 0.00001 -0.00011 -0.00032 -0.00043 0.00040 D5 -0.00014 0.00000 -0.00006 0.00015 0.00009 -0.00004 D6 3.14157 0.00000 -0.00006 0.00012 0.00006 -3.14156 D7 3.14128 -0.00001 -0.00002 0.00016 0.00015 3.14142 D8 -0.00020 0.00000 -0.00002 0.00013 0.00011 -0.00009 D9 -2.12867 0.00001 -0.00055 0.00029 -0.00025 -2.12892 D10 0.00135 0.00000 -0.00037 -0.00009 -0.00046 0.00089 D11 2.13029 0.00002 -0.00073 0.00040 -0.00032 2.12997 D12 1.01310 0.00001 -0.00059 0.00028 -0.00030 1.01279 D13 -3.14007 0.00000 -0.00041 -0.00010 -0.00051 -3.14058 D14 -1.01113 0.00002 -0.00077 0.00039 -0.00038 -1.01151 D15 -0.00025 0.00000 -0.00004 0.00020 0.00016 -0.00009 D16 3.14138 0.00000 -0.00002 0.00017 0.00015 3.14153 D17 3.14096 -0.00001 0.00012 0.00024 0.00036 3.14132 D18 -0.00060 0.00000 0.00013 0.00022 0.00035 -0.00025 D19 -0.00256 -0.00001 0.00053 0.00056 0.00109 -0.00147 D20 -2.13339 0.00001 0.00084 0.00091 0.00175 -2.13164 D21 2.12602 0.00000 0.00080 0.00087 0.00166 2.12768 D22 3.13940 0.00000 0.00038 0.00051 0.00090 3.14030 D23 1.00858 0.00002 0.00069 0.00087 0.00155 1.01013 D24 -1.01520 0.00000 0.00064 0.00082 0.00147 -1.01373 D25 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D26 -3.14157 0.00000 -0.00001 -0.00001 -0.00003 3.14158 D27 3.14157 0.00000 -0.00002 0.00001 -0.00001 3.14156 D28 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 D29 0.00016 0.00000 0.00002 -0.00010 -0.00008 0.00008 D30 -3.14145 0.00000 0.00004 -0.00013 -0.00009 -3.14154 D31 -3.14144 0.00000 0.00003 -0.00010 -0.00007 -3.14151 D32 0.00014 0.00000 0.00005 -0.00013 -0.00008 0.00006 D33 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00005 D34 3.14138 0.00000 0.00001 0.00006 0.00008 3.14146 D35 3.14151 0.00000 -0.00001 0.00006 0.00005 3.14157 D36 -0.00019 0.00000 -0.00001 0.00009 0.00009 -0.00011 D37 -0.00251 0.00000 0.00060 0.00037 0.00097 -0.00154 D38 -1.99397 -0.00001 0.00016 0.00040 0.00056 -1.99341 D39 1.98968 -0.00001 0.00023 0.00040 0.00063 1.99031 D40 2.11944 0.00000 0.00081 0.00014 0.00096 2.12040 D41 0.12798 -0.00001 0.00037 0.00018 0.00054 0.12852 D42 -2.17155 0.00000 0.00044 0.00018 0.00062 -2.17094 D43 -2.12401 0.00001 0.00081 0.00012 0.00093 -2.12308 D44 2.16771 -0.00001 0.00036 0.00015 0.00051 2.16823 D45 -0.13182 0.00000 0.00044 0.00015 0.00059 -0.13123 D46 0.00292 0.00001 -0.00066 -0.00053 -0.00118 0.00173 D47 1.99496 0.00000 -0.00057 -0.00067 -0.00123 1.99373 D48 -1.98877 0.00000 -0.00024 -0.00080 -0.00104 -1.98982 D49 2.12632 -0.00003 -0.00110 -0.00109 -0.00219 2.12414 D50 -2.16482 -0.00003 -0.00101 -0.00122 -0.00223 -2.16705 D51 0.13463 -0.00004 -0.00068 -0.00136 -0.00205 0.13259 D52 -2.11787 0.00000 -0.00078 -0.00088 -0.00166 -2.11953 D53 -0.12582 -0.00001 -0.00069 -0.00102 -0.00170 -0.12753 D54 2.17363 -0.00001 -0.00036 -0.00115 -0.00152 2.17211 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-2.767647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974502 -1.400351 0.127526 2 6 0 -2.602398 -1.413259 -0.234105 3 6 0 -1.906943 -0.215086 -0.382790 4 6 0 -2.575324 0.999440 -0.172037 5 6 0 -3.925103 1.012133 0.183589 6 6 0 -4.631780 -0.189476 0.335220 7 6 0 -4.614688 -2.740147 0.257911 8 6 0 -2.004820 -2.764577 -0.430494 9 1 0 -0.854414 -0.219765 -0.659981 10 1 0 -2.033856 1.937659 -0.287637 11 1 0 -4.436660 1.960261 0.345375 12 1 0 -5.684124 -0.174430 0.612758 13 1 0 -5.486438 -2.843890 -0.421158 14 16 0 -3.327525 -3.911950 -0.112792 15 1 0 -5.041732 -2.891653 1.271112 16 8 0 -3.655930 -4.614923 -1.333522 17 8 0 -3.021894 -4.679215 1.074428 18 1 0 -1.135602 -2.928248 0.239876 19 1 0 -1.584161 -2.880110 -1.451137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419019 0.000000 3 C 2.437228 1.393336 0.000000 4 C 2.794000 2.413649 1.402220 0.000000 5 C 2.413641 2.794020 2.428955 1.395900 0.000000 6 C 1.393330 2.437247 2.817966 2.428960 1.402230 7 C 1.490601 2.460086 3.757435 4.281165 3.815843 8 C 2.460111 1.490546 2.551815 3.815770 4.281136 9 H 3.427667 2.158991 1.088427 2.164735 3.414427 10 H 3.883398 3.399229 2.158581 1.089406 2.157654 11 H 3.399229 3.883421 3.414942 2.157653 1.089409 12 H 2.158967 3.427669 3.906388 3.414456 2.164780 13 H 2.161206 3.224807 4.441269 4.827819 4.203855 14 S 2.604700 2.604608 3.969605 4.969011 4.969058 15 H 2.161192 3.225163 4.441430 4.827675 4.203464 16 O 3.545367 3.545321 4.829226 5.834195 5.834196 17 O 3.543309 3.543262 4.826495 5.830971 5.831023 18 H 3.225903 2.161328 2.888586 4.203475 4.828156 19 H 3.224220 2.160931 2.889274 4.203499 4.827203 6 7 8 9 10 6 C 0.000000 7 C 2.551900 0.000000 8 C 3.757444 2.699243 0.000000 9 H 3.906384 4.618929 2.802171 0.000000 10 H 3.414947 5.370306 4.704495 2.486806 0.000000 11 H 2.158598 4.704591 5.370281 4.312278 2.484891 12 H 1.088430 2.802233 4.618930 4.994799 4.312318 13 H 2.889371 1.109885 3.482534 5.329044 5.899268 14 S 3.969712 1.779700 1.779593 4.477491 5.993503 15 H 2.888895 1.109908 3.483453 5.329327 5.899091 16 O 4.829241 2.639443 2.639206 5.255432 6.830910 17 O 4.826585 2.638879 2.639142 5.252889 6.827479 18 H 4.442210 3.484214 1.109831 2.867872 4.976162 19 H 4.440559 3.482029 1.109961 2.869824 4.976631 11 12 13 14 15 11 H 0.000000 12 H 2.486879 0.000000 13 H 4.976894 2.869508 0.000000 14 S 5.993576 4.477615 2.428322 0.000000 15 H 4.976361 2.868693 1.750378 2.427900 0.000000 16 O 6.830906 5.255431 2.705499 1.446445 3.416756 17 O 6.827571 5.252970 3.417481 1.446236 2.704405 18 H 5.899630 5.330254 4.401575 2.428286 4.040128 19 H 5.898593 5.328232 4.036079 2.427999 4.400632 16 17 18 19 16 O 0.000000 17 O 2.490855 0.000000 18 H 3.416506 2.705635 0.000000 19 H 2.704744 3.417943 1.750156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698633 0.709543 0.000686 2 6 0 -0.698584 -0.709476 0.000545 3 6 0 -1.903611 -1.408972 -0.000084 4 6 0 -3.112205 -0.697972 -0.000464 5 6 0 -3.112245 0.697927 -0.000208 6 6 0 -1.903679 1.408994 0.000337 7 6 0 0.647530 1.349650 0.001065 8 6 0 0.647513 -1.349592 0.001331 9 1 0 -1.908798 -2.497386 -0.000255 10 1 0 -4.055762 -1.242496 -0.000965 11 1 0 -4.055838 1.242395 -0.000457 12 1 0 -1.908864 2.497412 0.000410 13 1 0 0.781297 2.018495 0.876621 14 16 0 1.807548 -0.000049 -0.000325 15 1 0 0.781271 2.019499 -0.873756 16 8 0 2.544808 -0.000093 1.244123 17 8 0 2.541083 0.000152 -1.246729 18 1 0 0.781300 -2.020630 -0.872474 19 1 0 0.780980 -2.017584 0.877680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274324 0.6758594 0.5999974 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9550587812 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000039 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645019460 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9971 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 -0.000112257 -0.000008923 0.000029315 2 6 0.000100637 0.000041378 -0.000019960 3 6 -0.000009197 -0.000060287 -0.000001733 4 6 -0.000045574 0.000032072 0.000012889 5 6 0.000039300 0.000025507 -0.000009407 6 6 0.000011394 -0.000060188 0.000000224 7 6 0.000093320 -0.000019312 -0.000018916 8 6 -0.000056514 -0.000026259 -0.000057114 9 1 -0.000001297 0.000001233 0.000001036 10 1 0.000003816 0.000006549 -0.000001337 11 1 -0.000003837 0.000004354 0.000001765 12 1 0.000003129 0.000005783 -0.000003382 13 1 0.000006221 -0.000000260 -0.000007122 14 16 -0.000069744 0.000154336 -0.000104976 15 1 -0.000013971 0.000017002 0.000006063 16 8 0.000002573 0.000005752 0.000006209 17 8 0.000048888 -0.000118143 0.000126216 18 1 -0.000000047 0.000004480 0.000041998 19 1 0.000003159 -0.000005073 -0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154336 RMS 0.000047764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176621 RMS 0.000021771 Search for a local minimum. Step number 62 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 55 56 57 58 59 60 61 62 DE= -3.98D-07 DEPred=-2.77D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.83D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00128 0.00595 0.01742 0.01844 0.02036 Eigenvalues --- 0.02086 0.02130 0.02146 0.02187 0.02235 Eigenvalues --- 0.02571 0.03604 0.04409 0.05360 0.06291 Eigenvalues --- 0.07148 0.07693 0.08873 0.09870 0.10468 Eigenvalues --- 0.12426 0.13213 0.15995 0.16028 0.16048 Eigenvalues --- 0.16180 0.20041 0.21764 0.21955 0.23889 Eigenvalues --- 0.24349 0.24693 0.25515 0.26656 0.30906 Eigenvalues --- 0.33119 0.33649 0.33733 0.33884 0.34129 Eigenvalues --- 0.36958 0.38345 0.40251 0.42559 0.43610 Eigenvalues --- 0.45119 0.48027 0.48526 0.53987 0.62316 Eigenvalues --- 0.86736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-8.97306605D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11080 -1.16545 0.02172 0.04392 -0.01098 Iteration 1 RMS(Cart)= 0.00090600 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 0.00005 0.00027 -0.00001 0.00027 2.68182 R2 2.63301 -0.00003 -0.00011 -0.00005 -0.00016 2.63285 R3 2.81683 -0.00004 -0.00018 0.00007 -0.00012 2.81671 R4 2.63302 -0.00003 -0.00009 -0.00008 -0.00017 2.63286 R5 2.81672 0.00000 0.00000 0.00003 0.00003 2.81675 R6 2.64981 0.00004 0.00013 0.00002 0.00015 2.64996 R7 2.05683 0.00000 0.00003 -0.00002 0.00001 2.05684 R8 2.63787 -0.00003 -0.00005 -0.00008 -0.00013 2.63773 R9 2.05868 0.00001 0.00004 -0.00002 0.00002 2.05870 R10 2.64983 0.00003 0.00013 0.00000 0.00012 2.64995 R11 2.05868 0.00001 0.00003 -0.00001 0.00002 2.05870 R12 2.05684 0.00000 0.00001 -0.00001 0.00001 2.05684 R13 2.09738 0.00000 0.00000 0.00006 0.00006 2.09744 R14 3.36314 -0.00005 -0.00023 -0.00010 -0.00033 3.36282 R15 2.09742 0.00001 0.00011 -0.00005 0.00006 2.09748 R16 3.36294 -0.00003 -0.00027 0.00014 -0.00013 3.36281 R17 2.09728 0.00002 0.00013 0.00005 0.00018 2.09745 R18 2.09752 0.00000 -0.00014 0.00006 -0.00008 2.09744 R19 2.73338 -0.00001 -0.00002 -0.00002 -0.00003 2.73335 R20 2.73299 0.00018 0.00025 0.00009 0.00034 2.73333 A1 2.09674 -0.00001 -0.00011 0.00003 -0.00008 2.09666 A2 2.01462 -0.00001 -0.00010 0.00001 -0.00009 2.01453 A3 2.17182 0.00002 0.00021 -0.00004 0.00017 2.17199 A4 2.09671 0.00000 0.00001 -0.00001 0.00000 2.09671 A5 2.01472 -0.00003 -0.00009 -0.00005 -0.00014 2.01458 A6 2.17176 0.00003 0.00008 0.00006 0.00014 2.17190 A7 2.08389 0.00000 0.00005 -0.00001 0.00004 2.08393 A8 2.10151 0.00000 0.00000 0.00003 0.00003 2.10153 A9 2.09779 0.00000 -0.00005 -0.00002 -0.00007 2.09773 A10 2.10259 0.00000 -0.00005 0.00002 -0.00003 2.10256 A11 2.08642 0.00000 0.00005 -0.00006 -0.00001 2.08641 A12 2.09418 0.00000 0.00000 0.00004 0.00004 2.09422 A13 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A14 2.09417 0.00000 -0.00001 0.00006 0.00004 2.09422 A15 2.08643 0.00000 0.00002 -0.00006 -0.00003 2.08640 A16 2.08387 0.00001 0.00010 -0.00002 0.00008 2.08395 A17 2.10147 0.00000 -0.00004 0.00008 0.00004 2.10151 A18 2.09785 -0.00001 -0.00006 -0.00006 -0.00012 2.09773 A19 1.94747 -0.00001 -0.00007 -0.00005 -0.00012 1.94735 A20 1.83690 0.00003 0.00011 0.00005 0.00015 1.83705 A21 1.94743 -0.00002 -0.00004 -0.00006 -0.00009 1.94733 A22 1.95960 -0.00001 -0.00032 0.00011 -0.00022 1.95938 A23 1.81684 0.00000 -0.00003 -0.00005 -0.00008 1.81676 A24 1.95902 0.00001 0.00036 -0.00001 0.00035 1.95936 A25 1.83694 0.00002 0.00005 0.00003 0.00008 1.83702 A26 1.94777 -0.00001 -0.00050 -0.00002 -0.00051 1.94726 A27 1.94707 0.00000 0.00029 -0.00002 0.00028 1.94735 A28 1.95973 -0.00001 -0.00016 -0.00016 -0.00032 1.95942 A29 1.95923 0.00000 0.00024 0.00003 0.00027 1.95950 A30 1.81651 0.00001 0.00006 0.00013 0.00019 1.81670 A31 1.72160 0.00000 0.00004 -0.00004 0.00000 1.72160 A32 1.90877 0.00000 -0.00012 0.00002 -0.00010 1.90867 A33 1.90834 0.00002 0.00027 0.00004 0.00031 1.90864 A34 1.90861 0.00000 0.00010 0.00001 0.00011 1.90872 A35 1.90872 0.00000 -0.00013 0.00000 -0.00013 1.90859 A36 2.07481 -0.00001 -0.00013 -0.00003 -0.00015 2.07466 D1 0.00012 0.00000 -0.00032 0.00014 -0.00018 -0.00006 D2 -3.14131 0.00001 -0.00036 0.00003 -0.00033 3.14155 D3 -3.14136 0.00000 -0.00033 0.00006 -0.00027 3.14155 D4 0.00040 0.00000 -0.00037 -0.00005 -0.00042 -0.00002 D5 -0.00004 0.00000 0.00017 -0.00009 0.00008 0.00004 D6 -3.14156 0.00000 0.00013 -0.00013 0.00000 -3.14156 D7 3.14142 0.00000 0.00018 0.00000 0.00018 -3.14158 D8 -0.00009 0.00000 0.00014 -0.00004 0.00010 0.00001 D9 -2.12892 0.00000 -0.00015 -0.00026 -0.00042 -2.12934 D10 0.00089 0.00000 -0.00052 -0.00013 -0.00065 0.00024 D11 2.12997 0.00002 -0.00004 -0.00014 -0.00018 2.12978 D12 1.01279 0.00000 -0.00016 -0.00035 -0.00051 1.01228 D13 -3.14058 0.00000 -0.00053 -0.00021 -0.00074 -3.14133 D14 -1.01151 0.00002 -0.00005 -0.00023 -0.00028 -1.01179 D15 -0.00009 0.00000 0.00025 -0.00011 0.00013 0.00004 D16 3.14153 0.00000 0.00022 -0.00010 0.00012 -3.14154 D17 3.14132 0.00000 0.00029 0.00001 0.00030 -3.14157 D18 -0.00025 0.00000 0.00026 0.00002 0.00028 0.00004 D19 -0.00147 -0.00001 0.00106 0.00020 0.00126 -0.00021 D20 -2.13164 0.00001 0.00150 0.00039 0.00189 -2.12975 D21 2.12768 0.00000 0.00155 0.00025 0.00180 2.12948 D22 3.14030 0.00000 0.00102 0.00009 0.00110 3.14140 D23 1.01013 0.00001 0.00146 0.00027 0.00173 1.01186 D24 -1.01373 0.00000 0.00150 0.00014 0.00164 -1.01209 D25 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 D26 3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14158 D27 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D28 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00000 D29 0.00008 0.00000 -0.00012 0.00002 -0.00010 -0.00002 D30 -3.14154 0.00000 -0.00015 0.00007 -0.00008 3.14157 D31 -3.14151 0.00000 -0.00013 0.00002 -0.00011 3.14156 D32 0.00006 0.00000 -0.00016 0.00007 -0.00009 -0.00003 D33 -0.00005 0.00000 0.00004 0.00001 0.00006 0.00000 D34 3.14146 0.00000 0.00009 0.00005 0.00014 -3.14158 D35 3.14157 0.00000 0.00007 -0.00004 0.00003 -3.14159 D36 -0.00011 0.00000 0.00011 0.00000 0.00012 0.00001 D37 -0.00154 0.00000 0.00101 0.00022 0.00122 -0.00032 D38 -1.99341 0.00000 0.00092 0.00022 0.00113 -1.99228 D39 1.99031 0.00000 0.00097 0.00021 0.00118 1.99149 D40 2.12040 0.00000 0.00080 0.00025 0.00105 2.12145 D41 0.12852 0.00000 0.00071 0.00026 0.00097 0.12949 D42 -2.17094 0.00000 0.00076 0.00025 0.00101 -2.16993 D43 -2.12308 0.00000 0.00078 0.00026 0.00104 -2.12204 D44 2.16823 0.00000 0.00069 0.00026 0.00095 2.16918 D45 -0.13123 0.00000 0.00074 0.00025 0.00099 -0.13024 D46 0.00173 0.00001 -0.00119 -0.00024 -0.00143 0.00030 D47 1.99373 0.00000 -0.00127 -0.00024 -0.00151 1.99222 D48 -1.98982 -0.00001 -0.00147 -0.00026 -0.00173 -1.99154 D49 2.12414 0.00000 -0.00185 -0.00033 -0.00218 2.12195 D50 -2.16705 -0.00001 -0.00194 -0.00033 -0.00226 -2.16932 D51 0.13259 -0.00002 -0.00213 -0.00035 -0.00248 0.13011 D52 -2.11953 0.00000 -0.00171 -0.00026 -0.00197 -2.12150 D53 -0.12753 0.00000 -0.00180 -0.00026 -0.00206 -0.12958 D54 2.17211 -0.00002 -0.00199 -0.00028 -0.00227 2.16984 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004107 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.373926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974490 -1.400367 0.127826 2 6 0 -2.602309 -1.413226 -0.234068 3 6 0 -1.907067 -0.215091 -0.383240 4 6 0 -2.575509 0.999513 -0.172601 5 6 0 -3.925119 1.012167 0.183394 6 6 0 -4.631690 -0.189530 0.335421 7 6 0 -4.614441 -2.740193 0.258356 8 6 0 -2.004725 -2.764638 -0.429888 9 1 0 -0.854606 -0.219700 -0.660714 10 1 0 -2.034127 1.937742 -0.288620 11 1 0 -4.436745 1.960269 0.345166 12 1 0 -5.683989 -0.174394 0.613134 13 1 0 -5.486549 -2.843808 -0.420322 14 16 0 -3.327760 -3.911890 -0.113518 15 1 0 -5.041112 -2.891705 1.271745 16 8 0 -3.656506 -4.613423 -1.334963 17 8 0 -3.022047 -4.680827 1.072817 18 1 0 -1.136573 -2.928171 0.242049 19 1 0 -1.582531 -2.880316 -1.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419160 0.000000 3 C 2.437274 1.393248 0.000000 4 C 2.794070 2.413670 1.402300 0.000000 5 C 2.413679 2.794035 2.428944 1.395829 0.000000 6 C 1.393246 2.437240 2.817924 2.428948 1.402295 7 C 1.490540 2.460081 3.757347 4.281164 3.815886 8 C 2.460134 1.490559 2.551843 3.815865 4.281155 9 H 3.427747 2.158934 1.088434 2.164773 3.414390 10 H 3.883479 3.399234 2.158655 1.089417 2.157623 11 H 3.399234 3.883444 3.414973 2.157623 1.089417 12 H 2.158916 3.427712 3.906348 3.414393 2.164769 13 H 2.161090 3.224918 4.441196 4.827694 4.203698 14 S 2.604661 2.604637 3.969564 4.969029 4.969038 15 H 2.161093 3.225079 4.441337 4.827723 4.203590 16 O 3.544658 3.544653 4.828213 5.833069 5.833080 17 O 3.544231 3.544199 4.827637 5.832386 5.832392 18 H 3.225059 2.161048 2.888849 4.203472 4.827597 19 H 3.225017 2.161109 2.889009 4.203618 4.827689 6 7 8 9 10 6 C 0.000000 7 C 2.551885 0.000000 8 C 3.757370 2.699055 0.000000 9 H 3.906348 4.618867 2.802279 0.000000 10 H 3.414974 5.370315 4.704594 2.486821 0.000000 11 H 2.158641 4.704620 5.370306 4.312282 2.484908 12 H 1.088433 2.802343 4.618901 4.994765 4.312281 13 H 2.889139 1.109915 3.482738 5.329037 5.899134 14 S 3.969603 1.779527 1.779522 4.477520 5.993526 15 H 2.888958 1.109938 3.483009 5.329244 5.899174 16 O 4.828251 2.639185 2.639232 5.254528 6.829694 17 O 4.827676 2.639153 2.639099 5.254007 6.828979 18 H 4.441252 3.482983 1.109924 2.868850 4.976377 19 H 4.441266 3.482819 1.109919 2.869053 4.976550 11 12 13 14 15 11 H 0.000000 12 H 2.486807 0.000000 13 H 4.976667 2.869283 0.000000 14 S 5.993538 4.477580 2.428024 0.000000 15 H 4.976491 2.868944 1.750371 2.428026 0.000000 16 O 6.829717 5.254594 2.705026 1.446427 3.417071 17 O 6.828983 5.254064 3.417291 1.446415 2.705024 18 H 5.899035 5.329164 4.400926 2.428051 4.038196 19 H 5.899138 5.329148 4.037647 2.428109 4.401013 16 17 18 19 16 O 0.000000 17 O 2.490881 0.000000 18 H 3.417178 2.704994 0.000000 19 H 2.705223 3.417282 1.750325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698635 0.709613 0.000138 2 6 0 -0.698630 -0.709547 0.000132 3 6 0 -1.903603 -1.408961 0.000066 4 6 0 -3.112273 -0.697930 -0.000046 5 6 0 -3.112285 0.697899 -0.000093 6 6 0 -1.903642 1.408963 0.000001 7 6 0 0.647551 1.349529 0.000264 8 6 0 0.647547 -1.349526 0.000222 9 1 0 -1.908855 -2.497382 0.000110 10 1 0 -4.055828 -1.242478 -0.000091 11 1 0 -4.055850 1.242430 -0.000205 12 1 0 -1.908922 2.497383 -0.000027 13 1 0 0.781250 2.018759 0.875574 14 16 0 1.807499 -0.000003 -0.000049 15 1 0 0.781224 2.019127 -0.874798 16 8 0 2.543433 0.000026 1.245162 17 8 0 2.542634 -0.000034 -1.245718 18 1 0 0.781110 -2.019070 -0.874880 19 1 0 0.781182 -2.018888 0.875445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275158 0.6758429 0.5999909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9543944194 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000073 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645192655 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9971 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 0.000004587 0.000013859 0.000000292 2 6 0.000012238 0.000009279 -0.000010954 3 6 0.000004394 -0.000018712 -0.000001882 4 6 -0.000019810 0.000011830 0.000004979 5 6 0.000021881 0.000016206 -0.000004972 6 6 -0.000014893 -0.000027036 0.000002017 7 6 0.000007523 -0.000008699 0.000006683 8 6 -0.000013872 0.000008132 0.000005514 9 1 -0.000002461 0.000002756 0.000001689 10 1 0.000004062 -0.000001471 -0.000000515 11 1 -0.000003768 -0.000000442 0.000000633 12 1 0.000001196 0.000004063 -0.000000414 13 1 -0.000006507 0.000001333 -0.000003720 14 16 0.000006400 0.000019542 -0.000005064 15 1 -0.000000417 0.000001319 -0.000002278 16 8 -0.000001172 -0.000003533 -0.000009921 17 8 0.000001616 -0.000018979 0.000018057 18 1 0.000003286 -0.000006451 0.000004101 19 1 -0.000004283 -0.000002997 -0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027036 RMS 0.000009538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025241 RMS 0.000004584 Search for a local minimum. Step number 63 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 55 56 57 58 59 60 61 62 63 DE= -1.73D-07 DEPred=-1.37D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.12D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00119 0.00597 0.01736 0.01846 0.02060 Eigenvalues --- 0.02088 0.02130 0.02147 0.02187 0.02235 Eigenvalues --- 0.02632 0.03516 0.04306 0.05056 0.06276 Eigenvalues --- 0.06943 0.07523 0.08647 0.09945 0.10459 Eigenvalues --- 0.12098 0.13098 0.15964 0.16023 0.16037 Eigenvalues --- 0.16120 0.19668 0.21014 0.21955 0.23115 Eigenvalues --- 0.24235 0.24774 0.25189 0.26669 0.31102 Eigenvalues --- 0.33097 0.33647 0.33733 0.33899 0.34044 Eigenvalues --- 0.37026 0.37692 0.40404 0.42252 0.43690 Eigenvalues --- 0.45066 0.48314 0.48530 0.54002 0.62455 Eigenvalues --- 0.84380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.07250621D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18428 -0.30037 0.11624 0.00115 -0.00130 Iteration 1 RMS(Cart)= 0.00013997 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 0.00000 0.00002 0.00001 0.00003 2.68185 R2 2.63285 -0.00001 -0.00001 -0.00001 -0.00002 2.63283 R3 2.81671 0.00001 0.00000 0.00001 0.00001 2.81672 R4 2.63286 -0.00001 -0.00002 -0.00001 -0.00003 2.63283 R5 2.81675 0.00000 -0.00001 0.00000 -0.00001 2.81674 R6 2.64996 0.00001 0.00001 0.00003 0.00004 2.65000 R7 2.05684 0.00000 0.00000 0.00000 -0.00001 2.05684 R8 2.63773 -0.00001 -0.00001 -0.00001 -0.00002 2.63771 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.64995 0.00002 0.00001 0.00005 0.00005 2.65001 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R13 2.09744 0.00001 0.00002 0.00001 0.00003 2.09746 R14 3.36282 0.00000 -0.00005 0.00000 -0.00005 3.36277 R15 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 R16 3.36281 0.00000 0.00001 -0.00006 -0.00004 3.36277 R17 2.09745 0.00001 0.00001 0.00001 0.00003 2.09748 R18 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 R19 2.73335 0.00001 0.00000 0.00002 0.00002 2.73337 R20 2.73333 0.00003 0.00003 0.00001 0.00004 2.73337 A1 2.09666 0.00001 0.00000 0.00001 0.00001 2.09667 A2 2.01453 0.00000 -0.00001 0.00000 0.00000 2.01453 A3 2.17199 0.00000 0.00001 -0.00001 -0.00001 2.17199 A4 2.09671 0.00000 0.00000 0.00000 0.00000 2.09670 A5 2.01458 -0.00001 -0.00003 -0.00002 -0.00005 2.01453 A6 2.17190 0.00001 0.00003 0.00002 0.00005 2.17195 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10153 0.00000 0.00000 0.00002 0.00002 2.10156 A9 2.09773 0.00000 0.00000 -0.00002 -0.00002 2.09770 A10 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A11 2.08641 0.00000 0.00000 -0.00003 -0.00003 2.08638 A12 2.09422 0.00000 0.00000 0.00003 0.00003 2.09425 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09422 0.00000 0.00001 0.00002 0.00003 2.09424 A15 2.08640 0.00000 0.00000 -0.00002 -0.00002 2.08637 A16 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 A17 2.10151 0.00001 0.00001 0.00003 0.00004 2.10155 A18 2.09773 0.00000 -0.00001 -0.00001 -0.00003 2.09770 A19 1.94735 0.00000 -0.00003 0.00002 -0.00002 1.94733 A20 1.83705 0.00000 0.00003 -0.00001 0.00002 1.83707 A21 1.94733 0.00000 -0.00001 -0.00002 -0.00003 1.94730 A22 1.95938 0.00000 -0.00002 0.00004 0.00003 1.95941 A23 1.81676 0.00000 -0.00001 -0.00002 -0.00004 1.81672 A24 1.95936 0.00000 0.00005 -0.00001 0.00003 1.95940 A25 1.83702 0.00001 0.00002 0.00002 0.00005 1.83706 A26 1.94726 0.00000 -0.00002 0.00004 0.00002 1.94728 A27 1.94735 0.00000 0.00002 -0.00002 0.00000 1.94735 A28 1.95942 -0.00001 -0.00004 0.00001 -0.00003 1.95938 A29 1.95950 -0.00001 0.00001 -0.00005 -0.00005 1.95945 A30 1.81670 0.00000 0.00001 0.00000 0.00001 1.81671 A31 1.72160 0.00000 -0.00002 0.00000 -0.00002 1.72158 A32 1.90867 0.00000 0.00001 0.00000 0.00001 1.90867 A33 1.90864 0.00000 0.00006 -0.00003 0.00003 1.90868 A34 1.90872 0.00000 -0.00002 -0.00002 -0.00004 1.90869 A35 1.90859 0.00001 0.00002 0.00004 0.00006 1.90865 A36 2.07466 0.00000 -0.00004 0.00000 -0.00004 2.07462 D1 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D2 3.14155 0.00000 -0.00002 0.00001 0.00000 3.14154 D3 3.14155 0.00000 -0.00002 0.00001 -0.00001 3.14154 D4 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00007 D5 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00002 D6 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D7 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D8 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 D9 -2.12934 0.00000 -0.00003 -0.00013 -0.00016 -2.12949 D10 0.00024 0.00000 -0.00005 -0.00007 -0.00012 0.00012 D11 2.12978 0.00000 0.00002 -0.00010 -0.00008 2.12970 D12 1.01228 0.00000 -0.00004 -0.00016 -0.00020 1.01208 D13 -3.14133 0.00000 -0.00006 -0.00010 -0.00016 -3.14149 D14 -1.01179 0.00000 0.00000 -0.00013 -0.00012 -1.01191 D15 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D16 -3.14154 0.00000 0.00000 -0.00003 -0.00002 -3.14157 D17 -3.14157 0.00000 0.00002 0.00001 0.00002 -3.14155 D18 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00004 D19 -0.00021 0.00000 0.00010 0.00009 0.00018 -0.00002 D20 -2.12975 0.00000 0.00014 0.00004 0.00018 -2.12957 D21 2.12948 0.00000 0.00013 0.00003 0.00016 2.12964 D22 3.14140 0.00000 0.00008 0.00007 0.00016 3.14156 D23 1.01186 0.00000 0.00013 0.00003 0.00015 1.01201 D24 -1.01209 0.00000 0.00012 0.00001 0.00013 -1.01197 D25 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D26 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D27 3.14158 0.00000 0.00001 0.00001 0.00001 -3.14159 D28 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D29 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D30 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D31 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D32 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 D33 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D34 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14158 D35 -3.14159 0.00000 0.00000 0.00002 0.00001 -3.14157 D36 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D37 -0.00032 0.00000 0.00009 0.00011 0.00020 -0.00011 D38 -1.99228 0.00000 0.00012 0.00013 0.00025 -1.99203 D39 1.99149 0.00001 0.00012 0.00014 0.00027 1.99176 D40 2.12145 0.00000 0.00006 0.00015 0.00021 2.12166 D41 0.12949 0.00000 0.00009 0.00017 0.00025 0.12974 D42 -2.16993 0.00000 0.00009 0.00019 0.00028 -2.16966 D43 -2.12204 0.00000 0.00006 0.00014 0.00020 -2.12184 D44 2.16918 0.00000 0.00009 0.00016 0.00025 2.16943 D45 -0.13024 0.00000 0.00009 0.00018 0.00027 -0.12997 D46 0.00030 0.00000 -0.00011 -0.00011 -0.00022 0.00008 D47 1.99222 0.00000 -0.00012 -0.00012 -0.00024 1.99199 D48 -1.99154 0.00000 -0.00017 -0.00010 -0.00027 -1.99181 D49 2.12195 0.00000 -0.00014 -0.00005 -0.00018 2.12177 D50 -2.16932 0.00000 -0.00014 -0.00005 -0.00019 -2.16951 D51 0.13011 0.00000 -0.00020 -0.00003 -0.00023 0.12988 D52 -2.12150 0.00000 -0.00015 -0.00007 -0.00022 -2.12173 D53 -0.12958 0.00000 -0.00016 -0.00008 -0.00024 -0.12982 D54 2.16984 0.00000 -0.00022 -0.00006 -0.00027 2.16957 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.171778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,15) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1298 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4241 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1324 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4268 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4408 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4002 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.409 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1908 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4677 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5425 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9897 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4685 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9897 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5418 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4014 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4076 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1911 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5751 -DE/DX = 0.0 ! ! A20 A(1,7,14) 105.2554 -DE/DX = 0.0 ! ! A21 A(1,7,15) 111.5739 -DE/DX = 0.0 ! ! A22 A(13,7,14) 112.2644 -DE/DX = 0.0 ! ! A23 A(13,7,15) 104.0925 -DE/DX = 0.0 ! ! A24 A(14,7,15) 112.2632 -DE/DX = 0.0 ! ! A25 A(2,8,14) 105.2533 -DE/DX = 0.0 ! ! A26 A(2,8,18) 111.5697 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5749 -DE/DX = 0.0 ! ! A28 A(14,8,18) 112.2663 -DE/DX = 0.0 ! ! A29 A(14,8,19) 112.2709 -DE/DX = 0.0 ! ! A30 A(18,8,19) 104.0894 -DE/DX = 0.0 ! ! A31 A(7,14,8) 98.6404 -DE/DX = 0.0 ! ! A32 A(7,14,16) 109.3587 -DE/DX = 0.0 ! ! A33 A(7,14,17) 109.3573 -DE/DX = 0.0 ! ! A34 A(8,14,16) 109.3619 -DE/DX = 0.0 ! ! A35 A(8,14,17) 109.3542 -DE/DX = 0.0 ! ! A36 A(16,14,17) 118.8693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9978 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.998 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0005 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.002 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 0.0138 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 122.0275 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9995 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -179.9847 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -57.9711 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0024 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.997 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9986 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.002 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -0.0119 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -122.0256 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0105 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 179.9891 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 57.9753 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9886 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9995 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0005 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9985 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9982 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0019 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9995 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9997 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0006 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -0.0181 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -114.1491 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 114.1039 -DE/DX = 0.0 ! ! D40 D(13,7,14,8) 121.5501 -DE/DX = 0.0 ! ! D41 D(13,7,14,16) 7.4192 -DE/DX = 0.0 ! ! D42 D(13,7,14,17) -124.3279 -DE/DX = 0.0 ! ! D43 D(15,7,14,8) -121.5842 -DE/DX = 0.0 ! ! D44 D(15,7,14,16) 124.2848 -DE/DX = 0.0 ! ! D45 D(15,7,14,17) -7.4622 -DE/DX = 0.0 ! ! D46 D(2,8,14,7) 0.0174 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 114.1459 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -114.107 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 121.5789 -DE/DX = 0.0 ! ! D50 D(18,8,14,16) -124.2926 -DE/DX = 0.0 ! ! D51 D(18,8,14,17) 7.4545 -DE/DX = 0.0 ! ! D52 D(19,8,14,7) -121.553 -DE/DX = 0.0 ! ! D53 D(19,8,14,16) -7.4246 -DE/DX = 0.0 ! ! D54 D(19,8,14,17) 124.3225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974490 -1.400367 0.127826 2 6 0 -2.602309 -1.413226 -0.234068 3 6 0 -1.907067 -0.215091 -0.383240 4 6 0 -2.575509 0.999513 -0.172601 5 6 0 -3.925119 1.012167 0.183394 6 6 0 -4.631690 -0.189530 0.335421 7 6 0 -4.614441 -2.740193 0.258356 8 6 0 -2.004725 -2.764638 -0.429888 9 1 0 -0.854606 -0.219700 -0.660714 10 1 0 -2.034127 1.937742 -0.288620 11 1 0 -4.436745 1.960269 0.345166 12 1 0 -5.683989 -0.174394 0.613134 13 1 0 -5.486549 -2.843808 -0.420322 14 16 0 -3.327760 -3.911890 -0.113518 15 1 0 -5.041112 -2.891705 1.271745 16 8 0 -3.656506 -4.613423 -1.334963 17 8 0 -3.022047 -4.680827 1.072817 18 1 0 -1.136573 -2.928171 0.242049 19 1 0 -1.582531 -2.880316 -1.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419160 0.000000 3 C 2.437274 1.393248 0.000000 4 C 2.794070 2.413670 1.402300 0.000000 5 C 2.413679 2.794035 2.428944 1.395829 0.000000 6 C 1.393246 2.437240 2.817924 2.428948 1.402295 7 C 1.490540 2.460081 3.757347 4.281164 3.815886 8 C 2.460134 1.490559 2.551843 3.815865 4.281155 9 H 3.427747 2.158934 1.088434 2.164773 3.414390 10 H 3.883479 3.399234 2.158655 1.089417 2.157623 11 H 3.399234 3.883444 3.414973 2.157623 1.089417 12 H 2.158916 3.427712 3.906348 3.414393 2.164769 13 H 2.161090 3.224918 4.441196 4.827694 4.203698 14 S 2.604661 2.604637 3.969564 4.969029 4.969038 15 H 2.161093 3.225079 4.441337 4.827723 4.203590 16 O 3.544658 3.544653 4.828213 5.833069 5.833080 17 O 3.544231 3.544199 4.827637 5.832386 5.832392 18 H 3.225059 2.161048 2.888849 4.203472 4.827597 19 H 3.225017 2.161109 2.889009 4.203618 4.827689 6 7 8 9 10 6 C 0.000000 7 C 2.551885 0.000000 8 C 3.757370 2.699055 0.000000 9 H 3.906348 4.618867 2.802279 0.000000 10 H 3.414974 5.370315 4.704594 2.486821 0.000000 11 H 2.158641 4.704620 5.370306 4.312282 2.484908 12 H 1.088433 2.802343 4.618901 4.994765 4.312281 13 H 2.889139 1.109915 3.482738 5.329037 5.899134 14 S 3.969603 1.779527 1.779522 4.477520 5.993526 15 H 2.888958 1.109938 3.483009 5.329244 5.899174 16 O 4.828251 2.639185 2.639232 5.254528 6.829694 17 O 4.827676 2.639153 2.639099 5.254007 6.828979 18 H 4.441252 3.482983 1.109924 2.868850 4.976377 19 H 4.441266 3.482819 1.109919 2.869053 4.976550 11 12 13 14 15 11 H 0.000000 12 H 2.486807 0.000000 13 H 4.976667 2.869283 0.000000 14 S 5.993538 4.477580 2.428024 0.000000 15 H 4.976491 2.868944 1.750371 2.428026 0.000000 16 O 6.829717 5.254594 2.705026 1.446427 3.417071 17 O 6.828983 5.254064 3.417291 1.446415 2.705024 18 H 5.899035 5.329164 4.400926 2.428051 4.038196 19 H 5.899138 5.329148 4.037647 2.428109 4.401013 16 17 18 19 16 O 0.000000 17 O 2.490881 0.000000 18 H 3.417178 2.704994 0.000000 19 H 2.705223 3.417282 1.750325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698635 0.709613 0.000138 2 6 0 -0.698630 -0.709547 0.000132 3 6 0 -1.903603 -1.408961 0.000066 4 6 0 -3.112273 -0.697930 -0.000046 5 6 0 -3.112285 0.697899 -0.000093 6 6 0 -1.903642 1.408963 0.000001 7 6 0 0.647551 1.349529 0.000264 8 6 0 0.647547 -1.349526 0.000222 9 1 0 -1.908855 -2.497382 0.000110 10 1 0 -4.055828 -1.242478 -0.000091 11 1 0 -4.055850 1.242430 -0.000205 12 1 0 -1.908922 2.497383 -0.000027 13 1 0 0.781250 2.018759 0.875574 14 16 0 1.807499 -0.000003 -0.000049 15 1 0 0.781224 2.019127 -0.874798 16 8 0 2.543433 0.000026 1.245162 17 8 0 2.542634 -0.000034 -1.245718 18 1 0 0.781110 -2.019070 -0.874880 19 1 0 0.781182 -2.018888 0.875445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275158 0.6758429 0.5999909 ********************************************************************** 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 -- -1.17794 -1.11935 -1.04471 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169640 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797103 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797108 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772880 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772875 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924180 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772874 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772881 Mulliken charges: 1 1 C 0.043020 2 C 0.043005 3 C -0.169641 4 C -0.137212 5 C -0.137212 6 C -0.169640 7 C -0.797103 8 C -0.797108 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227120 14 S 2.444425 15 H 0.227125 16 O -0.924180 17 O -0.924184 18 H 0.227126 19 H 0.227119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043020 2 C 0.043005 3 C -0.012116 4 C 0.013933 5 C 0.013933 6 C -0.012115 7 C -0.342858 8 C -0.342863 14 S 2.444425 16 O -0.924180 17 O -0.924184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5820 Y= 0.0000 Z= 0.0016 Tot= 5.5820 N-N= 3.409543944194D+02 E-N=-6.097506453013D+02 KE=-3.445641166924D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|PTH115|06-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-3.9744901963,-1.4003667628,0.1278263283| C,-2.6023089397,-1.4132260782,-0.2340676056|C,-1.9070672583,-0.2150914 513,-0.3832397897|C,-2.5755091564,0.9995127448,-0.1726011777|C,-3.9251 18691,1.0121669446,0.1833938728|C,-4.6316900052,-0.1895296086,0.335421 4951|C,-4.6144411793,-2.7401926886,0.2583557716|C,-2.0047248617,-2.764 6383204,-0.4298883654|H,-0.8546060363,-0.2196997295,-0.6607135084|H,-2 .0341270153,1.937742179,-0.2886199885|H,-4.4367451083,1.9602691039,0.3 451664015|H,-5.6839887541,-0.1743935221,0.6131344368|H,-5.4865494633,- 2.8438077888,-0.4203215657|S,-3.3277599484,-3.9118904268,-0.1135184465 |H,-5.0411118072,-2.8917050371,1.2717454961|O,-3.6565061863,-4.6134231 682,-1.3349634556|O,-3.0220467102,-4.680827217,1.0728166437|H,-1.13657 26225,-2.9281709985,0.2420490808|H,-1.5825306202,-2.8803161746,-1.4498 346135||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=3.707e-0 09|RMSF=9.538e-006|Dipole=0.0344173,2.1952275,0.052469|PG=C01 [X(C8H8O 2S1)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:09:15 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9744901963,-1.4003667628,0.1278263283 C,0,-2.6023089397,-1.4132260782,-0.2340676056 C,0,-1.9070672583,-0.2150914513,-0.3832397897 C,0,-2.5755091564,0.9995127448,-0.1726011777 C,0,-3.925118691,1.0121669446,0.1833938728 C,0,-4.6316900052,-0.1895296086,0.3354214951 C,0,-4.6144411793,-2.7401926886,0.2583557716 C,0,-2.0047248617,-2.7646383204,-0.4298883654 H,0,-0.8546060363,-0.2196997295,-0.6607135084 H,0,-2.0341270153,1.937742179,-0.2886199885 H,0,-4.4367451083,1.9602691039,0.3451664015 H,0,-5.6839887541,-0.1743935221,0.6131344368 H,0,-5.4865494633,-2.8438077888,-0.4203215657 S,0,-3.3277599484,-3.9118904268,-0.1135184465 H,0,-5.0411118072,-2.8917050371,1.2717454961 O,0,-3.6565061863,-4.6134231682,-1.3349634556 O,0,-3.0220467102,-4.680827217,1.0728166437 H,0,-1.1365726225,-2.9281709985,0.2420490808 H,0,-1.5825306202,-2.8803161746,-1.4498346135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1298 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4241 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1324 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4268 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4408 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4002 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.409 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1908 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4677 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5425 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9897 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4685 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9897 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5418 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4014 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4076 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1911 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5751 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 105.2554 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 111.5739 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 112.2644 calculate D2E/DX2 analytically ! ! A23 A(13,7,15) 104.0925 calculate D2E/DX2 analytically ! ! A24 A(14,7,15) 112.2632 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 105.2533 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 111.5697 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5749 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 112.2663 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 112.2709 calculate D2E/DX2 analytically ! ! A30 A(18,8,19) 104.0894 calculate D2E/DX2 analytically ! ! A31 A(7,14,8) 98.6404 calculate D2E/DX2 analytically ! ! A32 A(7,14,16) 109.3587 calculate D2E/DX2 analytically ! ! A33 A(7,14,17) 109.3573 calculate D2E/DX2 analytically ! ! A34 A(8,14,16) 109.3619 calculate D2E/DX2 analytically ! ! A35 A(8,14,17) 109.3542 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 118.8693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0036 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9978 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0023 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.002 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 0.0138 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,15) 122.0275 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.9995 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -179.9847 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -57.9711 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0024 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9986 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.002 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -0.0119 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) -122.0256 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0105 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 179.9891 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,18) 57.9753 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9886 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9995 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0014 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9985 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9982 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0019 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9995 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0006 calculate D2E/DX2 analytically ! ! D37 D(1,7,14,8) -0.0181 calculate D2E/DX2 analytically ! ! D38 D(1,7,14,16) -114.1491 calculate D2E/DX2 analytically ! ! D39 D(1,7,14,17) 114.1039 calculate D2E/DX2 analytically ! ! D40 D(13,7,14,8) 121.5501 calculate D2E/DX2 analytically ! ! D41 D(13,7,14,16) 7.4192 calculate D2E/DX2 analytically ! ! D42 D(13,7,14,17) -124.3279 calculate D2E/DX2 analytically ! ! D43 D(15,7,14,8) -121.5842 calculate D2E/DX2 analytically ! ! D44 D(15,7,14,16) 124.2848 calculate D2E/DX2 analytically ! ! D45 D(15,7,14,17) -7.4622 calculate D2E/DX2 analytically ! ! D46 D(2,8,14,7) 0.0174 calculate D2E/DX2 analytically ! ! D47 D(2,8,14,16) 114.1459 calculate D2E/DX2 analytically ! ! D48 D(2,8,14,17) -114.107 calculate D2E/DX2 analytically ! ! D49 D(18,8,14,7) 121.5789 calculate D2E/DX2 analytically ! ! D50 D(18,8,14,16) -124.2926 calculate D2E/DX2 analytically ! ! D51 D(18,8,14,17) 7.4545 calculate D2E/DX2 analytically ! ! D52 D(19,8,14,7) -121.553 calculate D2E/DX2 analytically ! ! D53 D(19,8,14,16) -7.4246 calculate D2E/DX2 analytically ! ! D54 D(19,8,14,17) 124.3225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974490 -1.400367 0.127826 2 6 0 -2.602309 -1.413226 -0.234068 3 6 0 -1.907067 -0.215091 -0.383240 4 6 0 -2.575509 0.999513 -0.172601 5 6 0 -3.925119 1.012167 0.183394 6 6 0 -4.631690 -0.189530 0.335421 7 6 0 -4.614441 -2.740193 0.258356 8 6 0 -2.004725 -2.764638 -0.429888 9 1 0 -0.854606 -0.219700 -0.660714 10 1 0 -2.034127 1.937742 -0.288620 11 1 0 -4.436745 1.960269 0.345166 12 1 0 -5.683989 -0.174394 0.613134 13 1 0 -5.486549 -2.843808 -0.420322 14 16 0 -3.327760 -3.911890 -0.113518 15 1 0 -5.041112 -2.891705 1.271745 16 8 0 -3.656506 -4.613423 -1.334963 17 8 0 -3.022047 -4.680827 1.072817 18 1 0 -1.136573 -2.928171 0.242049 19 1 0 -1.582531 -2.880316 -1.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419160 0.000000 3 C 2.437274 1.393248 0.000000 4 C 2.794070 2.413670 1.402300 0.000000 5 C 2.413679 2.794035 2.428944 1.395829 0.000000 6 C 1.393246 2.437240 2.817924 2.428948 1.402295 7 C 1.490540 2.460081 3.757347 4.281164 3.815886 8 C 2.460134 1.490559 2.551843 3.815865 4.281155 9 H 3.427747 2.158934 1.088434 2.164773 3.414390 10 H 3.883479 3.399234 2.158655 1.089417 2.157623 11 H 3.399234 3.883444 3.414973 2.157623 1.089417 12 H 2.158916 3.427712 3.906348 3.414393 2.164769 13 H 2.161090 3.224918 4.441196 4.827694 4.203698 14 S 2.604661 2.604637 3.969564 4.969029 4.969038 15 H 2.161093 3.225079 4.441337 4.827723 4.203590 16 O 3.544658 3.544653 4.828213 5.833069 5.833080 17 O 3.544231 3.544199 4.827637 5.832386 5.832392 18 H 3.225059 2.161048 2.888849 4.203472 4.827597 19 H 3.225017 2.161109 2.889009 4.203618 4.827689 6 7 8 9 10 6 C 0.000000 7 C 2.551885 0.000000 8 C 3.757370 2.699055 0.000000 9 H 3.906348 4.618867 2.802279 0.000000 10 H 3.414974 5.370315 4.704594 2.486821 0.000000 11 H 2.158641 4.704620 5.370306 4.312282 2.484908 12 H 1.088433 2.802343 4.618901 4.994765 4.312281 13 H 2.889139 1.109915 3.482738 5.329037 5.899134 14 S 3.969603 1.779527 1.779522 4.477520 5.993526 15 H 2.888958 1.109938 3.483009 5.329244 5.899174 16 O 4.828251 2.639185 2.639232 5.254528 6.829694 17 O 4.827676 2.639153 2.639099 5.254007 6.828979 18 H 4.441252 3.482983 1.109924 2.868850 4.976377 19 H 4.441266 3.482819 1.109919 2.869053 4.976550 11 12 13 14 15 11 H 0.000000 12 H 2.486807 0.000000 13 H 4.976667 2.869283 0.000000 14 S 5.993538 4.477580 2.428024 0.000000 15 H 4.976491 2.868944 1.750371 2.428026 0.000000 16 O 6.829717 5.254594 2.705026 1.446427 3.417071 17 O 6.828983 5.254064 3.417291 1.446415 2.705024 18 H 5.899035 5.329164 4.400926 2.428051 4.038196 19 H 5.899138 5.329148 4.037647 2.428109 4.401013 16 17 18 19 16 O 0.000000 17 O 2.490881 0.000000 18 H 3.417178 2.704994 0.000000 19 H 2.705223 3.417282 1.750325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698635 0.709613 0.000138 2 6 0 -0.698630 -0.709547 0.000132 3 6 0 -1.903603 -1.408961 0.000066 4 6 0 -3.112273 -0.697930 -0.000046 5 6 0 -3.112285 0.697899 -0.000093 6 6 0 -1.903642 1.408963 0.000001 7 6 0 0.647551 1.349529 0.000264 8 6 0 0.647547 -1.349526 0.000222 9 1 0 -1.908855 -2.497382 0.000110 10 1 0 -4.055828 -1.242478 -0.000091 11 1 0 -4.055850 1.242430 -0.000205 12 1 0 -1.908922 2.497383 -0.000027 13 1 0 0.781250 2.018759 0.875574 14 16 0 1.807499 -0.000003 -0.000049 15 1 0 0.781224 2.019127 -0.874798 16 8 0 2.543433 0.000026 1.245162 17 8 0 2.542634 -0.000034 -1.245718 18 1 0 0.781110 -2.019070 -0.874880 19 1 0 0.781182 -2.018888 0.875445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275158 0.6758429 0.5999909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9543944194 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-prod-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) = -0.101645192651 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11935 -1.04471 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169640 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797103 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797108 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772880 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772875 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924180 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772874 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772881 Mulliken charges: 1 1 C 0.043020 2 C 0.043005 3 C -0.169641 4 C -0.137212 5 C -0.137212 6 C -0.169640 7 C -0.797103 8 C -0.797108 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227120 14 S 2.444425 15 H 0.227125 16 O -0.924180 17 O -0.924184 18 H 0.227126 19 H 0.227119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043020 2 C 0.043005 3 C -0.012116 4 C 0.013933 5 C 0.013933 6 C -0.012115 7 C -0.342858 8 C -0.342863 14 S 2.444425 16 O -0.924180 17 O -0.924184 APT charges: 1 1 C 0.135107 2 C 0.135090 3 C -0.190048 4 C -0.187367 5 C -0.187368 6 C -0.190047 7 C -1.152549 8 C -1.152555 9 H 0.187806 10 H 0.190319 11 H 0.190318 12 H 0.187807 13 H 0.271829 14 S 3.461474 15 H 0.271841 16 O -1.257641 17 O -1.257600 18 H 0.271839 19 H 0.271831 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135107 2 C 0.135090 3 C -0.002242 4 C 0.002952 5 C 0.002950 6 C -0.002241 7 C -0.608879 8 C -0.608885 14 S 3.461474 16 O -1.257641 17 O -1.257600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5820 Y= 0.0000 Z= 0.0016 Tot= 5.5820 N-N= 3.409543944194D+02 E-N=-6.097506452963D+02 KE=-3.445641167210D+01 Exact polarizability: 112.848 0.000 89.452 0.007 -0.001 42.432 Approx polarizability: 83.515 0.000 79.042 0.007 -0.001 32.956 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 --- -2.9421 -1.6802 -0.2214 -0.0094 0.2733 0.7570 Low frequencies --- 51.5163 127.8373 230.3815 Diagonal vibrational polarizability: 47.8237313 41.0232668 108.9887601 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 -- 51.5163 127.8373 230.3815 Red. masses -- 5.0466 3.8455 3.5022 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7771 0.0000 12.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3971 298.7313 299.2794 Red. masses -- 3.2576 10.8268 5.8768 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1260 20.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9171 404.0039 450.0086 Red. masses -- 2.6820 2.5578 6.7349 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9667 14.2677 151.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 15 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9473 495.8676 535.1891 Red. masses -- 2.3523 12.6014 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6406 0.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 15 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9469 637.9493 796.5422 Red. masses -- 6.5186 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9806 0.0000 43.6978 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.8922 824.5997 850.0367 Red. masses -- 4.5348 5.8581 6.3760 Frc consts -- 1.7010 2.3469 2.7144 IR Inten -- 38.4463 12.0032 198.6430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 15 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6213 885.0793 900.1884 Red. masses -- 1.4868 2.9395 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8222 61.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2297 956.4838 983.6241 Red. masses -- 1.4436 1.4838 1.6450 Frc consts -- 0.7093 0.7998 0.9377 IR Inten -- 0.0000 1.9724 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4766 1036.0482 1052.3829 Red. masses -- 15.5995 1.2136 1.1908 Frc consts -- 9.7219 0.7675 0.7771 IR Inten -- 438.2685 93.1248 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 13 1 0.11 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 14 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 0.11 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 19 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2458 1136.9572 1146.4563 Red. masses -- 3.4475 1.4860 1.5243 Frc consts -- 2.3527 1.1318 1.1804 IR Inten -- 76.9666 16.5311 7.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7560 1204.2176 1209.0973 Red. masses -- 6.3989 1.1305 1.1624 Frc consts -- 5.3009 0.9659 1.0012 IR Inten -- 627.7608 130.5968 30.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.27 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2321 1232.4243 1246.4819 Red. masses -- 1.1971 1.2287 1.3706 Frc consts -- 1.0485 1.0995 1.2547 IR Inten -- 55.9542 119.9263 291.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.39 -0.15 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 14 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.39 -0.15 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.40 -0.15 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 19 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1047 1288.6254 1374.3058 Red. masses -- 1.9391 1.5775 3.9684 Frc consts -- 1.8026 1.5433 4.4160 IR Inten -- 51.8964 0.2386 58.1627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.4379 1519.2618 1641.9874 Red. masses -- 5.1529 5.5935 10.3501 Frc consts -- 6.8167 7.6068 16.4412 IR Inten -- 6.2166 78.3809 0.7325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9901 2657.8921 2659.1957 Red. masses -- 11.3504 1.0841 1.0854 Frc consts -- 18.4277 4.5121 4.5219 IR Inten -- 2.6555 0.0035 326.2515 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 14 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 19 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2740.1046 2745.4621 2747.2082 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6442 4.6770 4.7538 IR Inten -- 266.1662 24.1377 4.4504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 1 0.06 0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 11 1 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.29 0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 19 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8343 2758.2915 2767.5526 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.6590 331.2414 81.7013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.037552670.356153007.94765 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02879 Rotational constants (GHZ): 2.52752 0.67584 0.59999 Zero-point vibrational energy 357595.5 (Joules/Mol) 85.46738 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.12 183.93 331.47 378.97 429.81 (Kelvin) 430.60 467.48 581.27 647.46 654.57 713.44 770.02 844.48 917.87 1146.05 1147.99 1186.41 1223.01 1258.38 1273.43 1295.17 1313.93 1376.17 1415.21 1479.75 1490.64 1514.14 1548.48 1635.83 1649.49 1706.04 1732.60 1739.62 1754.20 1773.18 1793.41 1807.25 1854.04 1977.32 2155.92 2185.88 2362.45 2388.35 3824.11 3825.98 3942.39 3950.10 3952.61 3962.15 3968.56 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.339 Vibration 1 0.596 1.977 4.758 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177047D-46 -46.751913 -107.650257 Total V=0 0.787109D+16 15.896035 36.601973 Vib (Bot) 0.241238D-60 -60.617553 -139.577075 Vib (Bot) 1 0.401217D+01 0.603380 1.389333 Vib (Bot) 2 0.159558D+01 0.202919 0.467239 Vib (Bot) 3 0.854780D+00 -0.068146 -0.156911 Vib (Bot) 4 0.736172D+00 -0.133021 -0.306292 Vib (Bot) 5 0.637069D+00 -0.195814 -0.450878 Vib (Bot) 6 0.635706D+00 -0.196743 -0.453018 Vib (Bot) 7 0.576846D+00 -0.238940 -0.550181 Vib (Bot) 8 0.439878D+00 -0.356668 -0.821257 Vib (Bot) 9 0.381073D+00 -0.418992 -0.964764 Vib (Bot) 10 0.375421D+00 -0.425481 -0.979706 Vib (Bot) 11 0.332659D+00 -0.478000 -1.100636 Vib (Bot) 12 0.297381D+00 -0.526687 -1.212743 Vib (Bot) 13 0.257810D+00 -0.588701 -1.355533 Vib (V=0) 0.107249D+03 2.030394 4.675155 Vib (V=0) 1 0.454321D+01 0.657363 1.513633 Vib (V=0) 2 0.217209D+01 0.336878 0.775690 Vib (V=0) 3 0.149028D+01 0.173267 0.398962 Vib (V=0) 4 0.138992D+01 0.142988 0.329243 Vib (V=0) 5 0.130985D+01 0.117221 0.269912 Vib (V=0) 6 0.130878D+01 0.116866 0.269094 Vib (V=0) 7 0.126338D+01 0.101534 0.233792 Vib (V=0) 8 0.116595D+01 0.066681 0.153538 Vib (V=0) 9 0.112866D+01 0.052564 0.121033 Vib (V=0) 10 0.112525D+01 0.051250 0.118008 Vib (V=0) 11 0.110055D+01 0.041610 0.095811 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857288D+06 5.933127 13.661529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004587 0.000013858 0.000000293 2 6 0.000012238 0.000009280 -0.000010955 3 6 0.000004394 -0.000018713 -0.000001881 4 6 -0.000019811 0.000011830 0.000004978 5 6 0.000021882 0.000016207 -0.000004972 6 6 -0.000014894 -0.000027036 0.000002016 7 6 0.000007522 -0.000008698 0.000006683 8 6 -0.000013871 0.000008133 0.000005514 9 1 -0.000002461 0.000002756 0.000001689 10 1 0.000004062 -0.000001471 -0.000000514 11 1 -0.000003768 -0.000000442 0.000000634 12 1 0.000001196 0.000004063 -0.000000413 13 1 -0.000006507 0.000001332 -0.000003720 14 16 0.000006398 0.000019543 -0.000005064 15 1 -0.000000416 0.000001319 -0.000002277 16 8 -0.000001172 -0.000003533 -0.000009922 17 8 0.000001617 -0.000018979 0.000018058 18 1 0.000003287 -0.000006451 0.000004102 19 1 -0.000004283 -0.000002997 -0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027036 RMS 0.000009538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025243 RMS 0.000004584 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10738 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25135 0.26293 0.26405 0.27466 0.28072 Eigenvalues --- 0.28309 0.28531 0.36961 0.39099 0.46349 Eigenvalues --- 0.46741 0.51642 0.52347 0.53740 0.54463 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 76.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019852 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 0.00000 0.00000 0.00005 0.00005 2.68187 R2 2.63285 -0.00001 0.00000 -0.00005 -0.00005 2.63280 R3 2.81671 0.00001 0.00000 0.00003 0.00003 2.81674 R4 2.63286 -0.00001 0.00000 -0.00006 -0.00006 2.63280 R5 2.81675 0.00000 0.00000 -0.00001 -0.00001 2.81674 R6 2.64996 0.00001 0.00000 0.00007 0.00007 2.65004 R7 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R8 2.63773 -0.00001 0.00000 -0.00007 -0.00007 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.64995 0.00002 0.00000 0.00008 0.00008 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R13 2.09744 0.00001 0.00000 0.00003 0.00003 2.09747 R14 3.36282 0.00000 0.00000 -0.00003 -0.00003 3.36278 R15 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 R16 3.36281 0.00000 0.00000 -0.00003 -0.00003 3.36278 R17 2.09745 0.00001 0.00000 0.00002 0.00002 2.09747 R18 2.09744 0.00000 0.00000 0.00003 0.00003 2.09747 R19 2.73335 0.00001 0.00000 0.00003 0.00003 2.73338 R20 2.73333 0.00003 0.00000 0.00005 0.00005 2.73338 A1 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01453 0.00000 0.00000 -0.00001 -0.00001 2.01453 A3 2.17199 0.00000 0.00000 -0.00002 -0.00002 2.17197 A4 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01458 -0.00001 0.00000 -0.00005 -0.00005 2.01453 A6 2.17190 0.00001 0.00000 0.00007 0.00007 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10153 0.00000 0.00000 0.00005 0.00005 2.10158 A9 2.09773 0.00000 0.00000 -0.00005 -0.00005 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08641 0.00000 0.00000 -0.00007 -0.00007 2.08634 A12 2.09422 0.00000 0.00000 0.00006 0.00006 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09422 0.00000 0.00000 0.00006 0.00006 2.09428 A15 2.08640 0.00000 0.00000 -0.00006 -0.00006 2.08634 A16 2.08395 0.00000 0.00000 -0.00002 -0.00002 2.08393 A17 2.10151 0.00001 0.00000 0.00008 0.00008 2.10158 A18 2.09773 0.00000 0.00000 -0.00005 -0.00005 2.09768 A19 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94732 A20 1.83705 0.00000 0.00000 0.00002 0.00002 1.83707 A21 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A22 1.95938 0.00000 0.00000 0.00001 0.00001 1.95940 A23 1.81676 0.00000 0.00000 -0.00002 -0.00002 1.81673 A24 1.95936 0.00000 0.00000 0.00003 0.00003 1.95940 A25 1.83702 0.00001 0.00000 0.00006 0.00006 1.83707 A26 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A27 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94732 A28 1.95942 -0.00001 0.00000 -0.00002 -0.00002 1.95940 A29 1.95950 -0.00001 0.00000 -0.00010 -0.00010 1.95940 A30 1.81670 0.00000 0.00000 0.00003 0.00003 1.81673 A31 1.72160 0.00000 0.00000 -0.00002 -0.00002 1.72158 A32 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A33 1.90864 0.00000 0.00000 0.00003 0.00003 1.90867 A34 1.90872 0.00000 0.00000 -0.00005 -0.00005 1.90867 A35 1.90859 0.00001 0.00000 0.00008 0.00008 1.90867 A36 2.07466 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D3 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -2.12934 0.00000 0.00000 -0.00025 -0.00025 -2.12959 D10 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D11 2.12978 0.00000 0.00000 -0.00019 -0.00019 2.12959 D12 1.01228 0.00000 0.00000 -0.00028 -0.00028 1.01201 D13 -3.14133 0.00000 0.00000 -0.00027 -0.00027 3.14159 D14 -1.01179 0.00000 0.00000 -0.00022 -0.00022 -1.01201 D15 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D16 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D20 -2.12975 0.00000 0.00000 0.00016 0.00016 -2.12959 D21 2.12948 0.00000 0.00000 0.00010 0.00010 2.12959 D22 3.14140 0.00000 0.00000 0.00019 0.00019 -3.14159 D23 1.01186 0.00000 0.00000 0.00015 0.00015 1.01201 D24 -1.01209 0.00000 0.00000 0.00009 0.00009 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D31 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D38 -1.99228 0.00000 0.00000 0.00038 0.00038 -1.99189 D39 1.99149 0.00001 0.00000 0.00041 0.00041 1.99189 D40 2.12145 0.00000 0.00000 0.00030 0.00030 2.12175 D41 0.12949 0.00000 0.00000 0.00036 0.00036 0.12985 D42 -2.16993 0.00000 0.00000 0.00039 0.00039 -2.16954 D43 -2.12204 0.00000 0.00000 0.00030 0.00030 -2.12175 D44 2.16918 0.00000 0.00000 0.00037 0.00037 2.16954 D45 -0.13024 0.00000 0.00000 0.00039 0.00039 -0.12985 D46 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D47 1.99222 0.00000 0.00000 -0.00033 -0.00033 1.99189 D48 -1.99154 0.00000 0.00000 -0.00035 -0.00035 -1.99189 D49 2.12195 0.00000 0.00000 -0.00021 -0.00021 2.12175 D50 -2.16932 0.00000 0.00000 -0.00023 -0.00023 -2.16954 D51 0.13011 0.00000 0.00000 -0.00025 -0.00025 0.12985 D52 -2.12150 0.00000 0.00000 -0.00025 -0.00025 -2.12175 D53 -0.12958 0.00000 0.00000 -0.00027 -0.00027 -0.12985 D54 2.16984 0.00000 0.00000 -0.00029 -0.00029 2.16954 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-8.942237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,15) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1298 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4241 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1324 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4268 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4408 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4002 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.409 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1908 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4677 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5425 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9897 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4685 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9897 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5418 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4014 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4076 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1911 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5751 -DE/DX = 0.0 ! ! A20 A(1,7,14) 105.2554 -DE/DX = 0.0 ! ! A21 A(1,7,15) 111.5739 -DE/DX = 0.0 ! ! A22 A(13,7,14) 112.2644 -DE/DX = 0.0 ! ! A23 A(13,7,15) 104.0925 -DE/DX = 0.0 ! ! A24 A(14,7,15) 112.2632 -DE/DX = 0.0 ! ! A25 A(2,8,14) 105.2533 -DE/DX = 0.0 ! ! A26 A(2,8,18) 111.5697 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5749 -DE/DX = 0.0 ! ! A28 A(14,8,18) 112.2663 -DE/DX = 0.0 ! ! A29 A(14,8,19) 112.2709 -DE/DX = 0.0 ! ! A30 A(18,8,19) 104.0894 -DE/DX = 0.0 ! ! A31 A(7,14,8) 98.6404 -DE/DX = 0.0 ! ! A32 A(7,14,16) 109.3587 -DE/DX = 0.0 ! ! A33 A(7,14,17) 109.3573 -DE/DX = 0.0 ! ! A34 A(8,14,16) 109.3619 -DE/DX = 0.0 ! ! A35 A(8,14,17) 109.3542 -DE/DX = 0.0 ! ! A36 A(16,14,17) 118.8693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9978 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.002 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0005 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.002 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 0.0138 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 122.0275 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9995 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) 180.0153 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -57.9711 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0024 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.997 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0014 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.002 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -0.0119 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -122.0256 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0105 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) -180.0109 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 57.9753 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9886 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9995 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9995 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0015 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9982 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0019 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9995 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0003 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0006 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -0.0181 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -114.1491 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 114.1039 -DE/DX = 0.0 ! ! D40 D(13,7,14,8) 121.5501 -DE/DX = 0.0 ! ! D41 D(13,7,14,16) 7.4192 -DE/DX = 0.0 ! ! D42 D(13,7,14,17) -124.3279 -DE/DX = 0.0 ! ! D43 D(15,7,14,8) -121.5842 -DE/DX = 0.0 ! ! D44 D(15,7,14,16) 124.2848 -DE/DX = 0.0 ! ! D45 D(15,7,14,17) -7.4622 -DE/DX = 0.0 ! ! D46 D(2,8,14,7) 0.0174 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 114.1459 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -114.107 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 121.5789 -DE/DX = 0.0 ! ! D50 D(18,8,14,16) -124.2926 -DE/DX = 0.0 ! ! D51 D(18,8,14,17) 7.4545 -DE/DX = 0.0 ! ! D52 D(19,8,14,7) -121.553 -DE/DX = 0.0 ! ! D53 D(19,8,14,16) -7.4246 -DE/DX = 0.0 ! ! D54 D(19,8,14,17) 124.3225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|PTH115|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.9744901963,-1.4003667628,0.1278263283|C,- 2.6023089397,-1.4132260782,-0.2340676056|C,-1.9070672583,-0.2150914513 ,-0.3832397897|C,-2.5755091564,0.9995127448,-0.1726011777|C,-3.9251186 91,1.0121669446,0.1833938728|C,-4.6316900052,-0.1895296086,0.335421495 1|C,-4.6144411793,-2.7401926886,0.2583557716|C,-2.0047248617,-2.764638 3204,-0.4298883654|H,-0.8546060363,-0.2196997295,-0.6607135084|H,-2.03 41270153,1.937742179,-0.2886199885|H,-4.4367451083,1.9602691039,0.3451 664015|H,-5.6839887541,-0.1743935221,0.6131344368|H,-5.4865494633,-2.8 438077888,-0.4203215657|S,-3.3277599484,-3.9118904268,-0.1135184465|H, 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:09:19 2018.