Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4420. 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 11-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated chelet ropic reaction _optmin_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.11351 -0.55577 0. C -0.66773 -0.55577 0. C 0.03096 0.63467 0. C -0.69554 1.83716 0.00013 C -2.0855 1.83716 0.00025 C -2.81205 0.6347 0.00025 C -2.54051 -1.94948 -0.00023 C -0.24075 -1.94932 -0.00014 H 1.12975 0.65121 -0.00015 H -0.14957 2.7924 0.00015 H -2.6315 2.79237 0.00049 H -3.91081 0.6514 0.00045 H -3.12321 -2.14882 0.87477 H 0.34184 -2.14866 0.87493 H 0.34196 -2.14845 -0.87519 H -3.12316 -2.14855 -0.87533 S -1.40237 -4.03225 0.10869 O -2.75928 -5.00401 0.167 O -0.03152 -4.98521 0.14787 Add virtual bond connecting atoms S17 and C7 Dist= 4.49D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.51D+00. The following ModRedundant input section has been read: B 7 17 F B 8 17 F 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) 1.07 estimate D2E/DX2 ! ! R14 R(7,16) 1.07 estimate D2E/DX2 ! ! R15 R(7,17) 2.376 Frozen ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 2.3874 Frozen ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 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) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,16) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,17) 134.2521 estimate D2E/DX2 ! ! A22 A(13,7,16) 109.731 estimate D2E/DX2 ! ! A23 A(13,7,17) 93.4436 estimate D2E/DX2 ! ! A24 A(16,7,17) 97.773 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,17) 133.76 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7325 estimate D2E/DX2 ! ! A29 A(14,8,17) 93.7326 estimate D2E/DX2 ! ! A30 A(15,8,17) 98.0417 estimate D2E/DX2 ! ! A31 A(7,17,8) 57.7363 estimate D2E/DX2 ! ! A32 A(7,17,18) 97.0347 estimate D2E/DX2 ! ! A33 A(7,17,19) 153.4458 estimate D2E/DX2 ! ! A34 A(8,17,18) 154.7698 estimate D2E/DX2 ! ! A35 A(8,17,19) 95.7117 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.5183 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) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -119.6802 estimate D2E/DX2 ! ! D11 D(2,1,7,17) 3.6812 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,16) 60.3229 estimate D2E/DX2 ! ! D14 D(6,1,7,17) -176.3156 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) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 119.6843 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -3.626 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -60.3088 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 176.3809 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(1,7,17,8) -4.0075 estimate D2E/DX2 ! ! D38 D(1,7,17,18) 175.7312 estimate D2E/DX2 ! ! D39 D(1,7,17,19) -4.8273 estimate D2E/DX2 ! ! D40 D(13,7,17,8) -126.0601 estimate D2E/DX2 ! ! D41 D(13,7,17,18) 53.6786 estimate D2E/DX2 ! ! D42 D(13,7,17,19) -126.8799 estimate D2E/DX2 ! ! D43 D(16,7,17,8) 123.4791 estimate D2E/DX2 ! ! D44 D(16,7,17,18) -56.7822 estimate D2E/DX2 ! ! D45 D(16,7,17,19) 122.6593 estimate D2E/DX2 ! ! D46 D(2,8,17,7) 3.9715 estimate D2E/DX2 ! ! D47 D(2,8,17,18) 3.3631 estimate D2E/DX2 ! ! D48 D(2,8,17,19) -176.3968 estimate D2E/DX2 ! ! D49 D(14,8,17,7) 126.0331 estimate D2E/DX2 ! ! D50 D(14,8,17,18) 125.4247 estimate D2E/DX2 ! ! D51 D(14,8,17,19) -54.3352 estimate D2E/DX2 ! ! D52 D(15,8,17,7) -123.423 estimate D2E/DX2 ! ! D53 D(15,8,17,18) -124.0314 estimate D2E/DX2 ! ! D54 D(15,8,17,19) 56.2087 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113507 -0.555765 0.000000 2 6 0 -0.667728 -0.555765 0.000000 3 6 0 0.030960 0.634675 0.000000 4 6 0 -0.695535 1.837163 0.000130 5 6 0 -2.085498 1.837162 0.000247 6 6 0 -2.812048 0.634697 0.000252 7 6 0 -2.540511 -1.949484 -0.000230 8 6 0 -0.240751 -1.949324 -0.000143 9 1 0 1.129747 0.651208 -0.000147 10 1 0 -0.149568 2.792405 0.000150 11 1 0 -2.631503 2.792371 0.000485 12 1 0 -3.910810 0.651399 0.000454 13 1 0 -3.123209 -2.148825 0.874771 14 1 0 0.341839 -2.148662 0.874930 15 1 0 0.341959 -2.148446 -0.875186 16 1 0 -3.123156 -2.148552 -0.875328 17 16 0 -1.402372 -4.032253 0.108693 18 8 0 -2.759278 -5.004007 0.167004 19 8 0 -0.031520 -4.985212 0.147869 --------------------------------------------------------------------- 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 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 H 3.054815 2.078954 2.934013 4.210422 4.748052 16 H 2.079077 3.054881 4.296627 4.748231 4.210615 17 S 3.550141 3.554924 4.883285 5.912821 5.910030 18 O 4.497973 4.918265 6.293493 7.147621 6.876291 19 O 4.896584 4.477346 5.622180 6.856205 7.126388 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 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 H 4.296514 3.018902 1.070000 3.037164 5.041807 16 H 2.934264 1.070000 3.018924 5.166409 5.832816 17 S 4.876410 2.375953 2.387426 5.325249 6.939543 18 O 5.641416 3.066910 3.962575 6.865414 8.223288 19 O 6.271882 3.941144 3.046687 5.756708 7.779916 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 H 5.832662 5.166422 3.881976 1.750116 0.000000 16 H 5.041973 3.037617 1.750099 3.881958 3.465115 17 S 6.935270 5.314186 2.663730 2.679049 2.749443 18 O 7.799203 5.773853 2.964025 4.274468 4.342587 19 O 8.201978 6.844122 4.258171 2.951954 3.038646 16 17 18 19 16 H 0.000000 17 S 2.734543 0.000000 18 O 3.061452 1.670000 0.000000 19 O 4.318771 1.670000 2.727890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108725 -0.722202 0.024250 2 6 0 1.111775 0.723571 0.021387 3 6 0 2.303370 1.419691 -0.007433 4 6 0 3.504000 0.690608 -0.033839 5 6 0 3.501064 -0.699349 -0.031203 6 6 0 2.297389 -1.423305 -0.002056 7 6 0 -0.285516 -1.146200 0.057446 8 6 0 -0.280506 1.153550 0.052802 9 1 0 2.322220 2.518438 -0.009843 10 1 0 4.460138 1.234514 -0.056955 11 1 0 4.454860 -1.247411 -0.052375 12 1 0 2.311764 -2.522099 -0.000467 13 1 0 -0.506203 -1.730155 -0.811572 14 1 0 -0.498734 1.734877 -0.818596 15 1 0 -0.458175 1.738376 0.931046 16 1 0 -0.465587 -1.726724 0.938052 17 16 0 -2.367837 -0.003788 -0.005699 18 8 0 -3.343537 -1.358708 -0.038911 19 8 0 -3.318552 1.369035 -0.025616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5899486 0.4852718 0.4108572 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 321.7584641106 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) = 0.187567363516 A.U. after 23 cycles NFock= 22 Conv=0.84D-08 -V/T= 1.0056 ********************************************************************** 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 -- -1.12832 -1.04926 -1.03606 -0.99956 -0.96307 Alpha occ. eigenvalues -- -0.90742 -0.88545 -0.79626 -0.77069 -0.74768 Alpha occ. eigenvalues -- -0.64481 -0.60317 -0.59673 -0.58975 -0.55615 Alpha occ. eigenvalues -- -0.55280 -0.53293 -0.53232 -0.50095 -0.49035 Alpha occ. eigenvalues -- -0.47531 -0.46848 -0.44782 -0.39453 -0.38896 Alpha occ. eigenvalues -- -0.38734 -0.37771 -0.36113 -0.33808 Alpha virt. eigenvalues -- -0.08037 -0.07938 -0.01082 -0.00809 0.00674 Alpha virt. eigenvalues -- 0.02093 0.07466 0.11399 0.11675 0.13339 Alpha virt. eigenvalues -- 0.15154 0.15238 0.15458 0.15475 0.15542 Alpha virt. eigenvalues -- 0.16129 0.16366 0.17398 0.17602 0.18142 Alpha virt. eigenvalues -- 0.18190 0.18596 0.19177 0.19746 0.19868 Alpha virt. eigenvalues -- 0.20433 0.20718 0.21169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.025778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.024870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134535 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167113 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266293 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.267083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842860 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848213 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.832985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832938 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833446 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833675 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.897709 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.600020 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.599666 Mulliken charges: 1 1 C -0.025778 2 C -0.024870 3 C -0.167698 4 C -0.133868 5 C -0.134535 6 C -0.167113 7 C -0.266293 8 C -0.267083 9 H 0.157140 10 H 0.151744 11 H 0.151787 12 H 0.157008 13 H 0.167015 14 H 0.167062 15 H 0.166554 16 H 0.166325 17 S 1.102291 18 O -0.600020 19 O -0.599666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025778 2 C -0.024870 3 C -0.010558 4 C 0.017876 5 C 0.017251 6 C -0.010105 7 C 0.067046 8 C 0.066533 17 S 1.102291 18 O -0.600020 19 O -0.599666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3849 Y= -0.0102 Z= 0.1561 Tot= 6.3868 N-N= 3.217584641106D+02 E-N=-5.726567413176D+02 KE=-3.343885180366D+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 0.040371039 0.020426225 -0.000019524 2 6 -0.040246928 0.020462626 -0.000039626 3 6 0.010592690 -0.003011875 -0.000007625 4 6 0.001379719 0.008436718 0.000000524 5 6 -0.001387021 0.008439728 0.000018494 6 6 -0.010643798 -0.003012377 -0.000007071 7 6 0.026605223 0.029234917 -0.000547283 8 6 -0.026130959 0.029842859 -0.000567090 9 1 -0.005235101 0.000177398 0.000003443 10 1 -0.002327432 -0.004360643 0.000000012 11 1 0.002331522 -0.004357202 -0.000005473 12 1 0.005220510 0.000178555 -0.000004586 13 1 0.005503436 -0.019197847 0.014653897 14 1 -0.005748817 -0.019483274 0.014534389 15 1 -0.006523069 -0.020029300 -0.014340431 16 1 0.006356872 -0.019789525 -0.014439364 17 16 0.000841268 -0.196600427 0.009678537 18 8 0.109039582 0.087096006 -0.005224209 19 8 -0.109998737 0.085547438 -0.003687013 ------------------------------------------------------------------- Cartesian Forces: Max 0.196600427 RMS 0.039274877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139459272 RMS 0.021802283 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 --- 0.00230 0.00230 0.00592 0.01293 0.01662 Eigenvalues --- 0.01714 0.02085 0.02123 0.02133 0.02188 Eigenvalues --- 0.02213 0.02240 0.02249 0.02582 0.05368 Eigenvalues --- 0.05404 0.12232 0.12322 0.12867 0.13330 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22548 0.23655 0.24064 0.24649 0.24998 Eigenvalues --- 0.24999 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34873 0.36094 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.39757 0.39757 0.42019 Eigenvalues --- 0.43685 0.46218 0.47672 0.487001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14549929D-01 EMin= 2.30047497D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.04024113 RMS(Int)= 0.00079132 Iteration 2 RMS(Cart)= 0.00067913 RMS(Int)= 0.00057674 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00057674 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 -0.04881 0.00000 -0.05970 -0.05967 2.67246 R2 2.60834 0.00249 0.00000 0.00185 0.00185 2.61020 R3 2.75459 0.01753 0.00000 0.02110 0.02112 2.77570 R4 2.60845 0.00245 0.00000 0.00181 0.00181 2.61026 R5 2.75428 0.01735 0.00000 0.02084 0.02084 2.77513 R6 2.65490 0.00485 0.00000 0.00575 0.00575 2.66064 R7 2.07664 -0.00523 0.00000 -0.00685 -0.00685 2.06979 R8 2.62665 0.00168 0.00000 0.00290 0.00289 2.62954 R9 2.07919 -0.00494 0.00000 -0.00649 -0.00649 2.07270 R10 2.65491 0.00485 0.00000 0.00576 0.00576 2.66067 R11 2.07917 -0.00494 0.00000 -0.00649 -0.00649 2.07268 R12 2.07660 -0.00522 0.00000 -0.00683 -0.00683 2.06977 R13 2.02201 0.01256 0.00000 0.01529 0.01529 2.03729 R14 2.02201 0.01203 0.00000 0.01464 0.01464 2.03664 R15 4.48990 -0.00249 0.00000 0.00000 0.00000 4.48990 R16 2.02201 0.01239 0.00000 0.01507 0.01507 2.03708 R17 2.02201 0.01190 0.00000 0.01448 0.01448 2.03649 R18 4.51158 -0.00276 0.00000 0.00000 0.00000 4.51158 R19 3.15584 -0.13946 0.00000 -0.16132 -0.16132 2.99452 R20 3.15584 -0.13920 0.00000 -0.16102 -0.16102 2.99483 A1 2.10144 0.00792 0.00000 0.01108 0.01108 2.11252 A2 1.86809 -0.01767 0.00000 -0.02965 -0.02963 1.83846 A3 2.31365 0.00975 0.00000 0.01858 0.01856 2.33221 A4 2.10154 0.00796 0.00000 0.01116 0.01116 2.11270 A5 1.86811 -0.01790 0.00000 -0.03007 -0.03006 1.83805 A6 2.31354 0.00994 0.00000 0.01891 0.01890 2.33243 A7 2.06738 -0.00414 0.00000 -0.00746 -0.00746 2.05992 A8 2.11658 0.00233 0.00000 0.00430 0.00430 2.12089 A9 2.09922 0.00180 0.00000 0.00316 0.00316 2.10238 A10 2.11427 -0.00380 0.00000 -0.00367 -0.00367 2.11059 A11 2.07888 0.00175 0.00000 0.00151 0.00152 2.08040 A12 2.09003 0.00205 0.00000 0.00216 0.00216 2.09219 A13 2.11431 -0.00381 0.00000 -0.00367 -0.00367 2.11064 A14 2.09008 0.00205 0.00000 0.00214 0.00215 2.09222 A15 2.07880 0.00176 0.00000 0.00152 0.00153 2.08032 A16 2.06743 -0.00413 0.00000 -0.00744 -0.00743 2.06000 A17 2.11664 0.00233 0.00000 0.00430 0.00430 2.12093 A18 2.09911 0.00180 0.00000 0.00314 0.00314 2.10225 A19 1.91508 0.00639 0.00000 0.02028 0.02094 1.93603 A20 1.91508 0.00534 0.00000 0.01957 0.02011 1.93519 A21 2.34314 0.03427 0.00000 0.05590 0.05593 2.39907 A22 1.91517 0.00548 0.00000 0.01657 0.01385 1.92901 A23 1.63090 -0.02740 0.00000 -0.05926 -0.05943 1.57147 A24 1.70646 -0.02910 0.00000 -0.06230 -0.06240 1.64406 A25 1.91511 0.00661 0.00000 0.02090 0.02157 1.93668 A26 1.91511 0.00546 0.00000 0.02012 0.02067 1.93577 A27 2.33455 0.03426 0.00000 0.05575 0.05578 2.39033 A28 1.91519 0.00560 0.00000 0.01669 0.01389 1.92908 A29 1.63594 -0.02767 0.00000 -0.05998 -0.06016 1.57578 A30 1.71115 -0.02928 0.00000 -0.06284 -0.06296 1.64819 A31 1.00769 -0.03291 0.00000 -0.05194 -0.05202 0.95567 A32 1.69357 0.01073 0.00000 0.01667 0.01671 1.71028 A33 2.67813 -0.02240 0.00000 -0.03564 -0.03568 2.64246 A34 2.70124 -0.02218 0.00000 -0.03527 -0.03531 2.66593 A35 1.67048 0.01051 0.00000 0.01630 0.01634 1.68682 A36 1.91145 0.01167 0.00000 0.01897 0.01897 1.93043 D1 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D2 3.14148 0.00030 0.00000 0.00082 0.00081 -3.14089 D3 3.14143 -0.00026 0.00000 -0.00074 -0.00073 3.14070 D4 -0.00006 0.00003 0.00000 0.00005 0.00005 -0.00001 D5 0.00021 -0.00011 0.00000 -0.00034 -0.00035 -0.00014 D6 -3.14138 -0.00011 0.00000 -0.00032 -0.00033 3.14148 D7 -3.14144 0.00023 0.00000 0.00066 0.00067 -3.14078 D8 0.00015 0.00024 0.00000 0.00068 0.00069 0.00084 D9 2.08888 -0.00651 0.00000 -0.02120 -0.02084 2.06804 D10 -2.08881 0.00764 0.00000 0.02434 0.02396 -2.06486 D11 0.06425 0.00062 0.00000 0.00202 0.00204 0.06629 D12 -1.05266 -0.00682 0.00000 -0.02210 -0.02174 -1.07440 D13 1.05283 0.00733 0.00000 0.02343 0.02305 1.07589 D14 -3.07729 0.00030 0.00000 0.00112 0.00114 -3.07615 D15 0.00011 0.00011 0.00000 0.00029 0.00030 0.00040 D16 -3.14144 0.00011 0.00000 0.00030 0.00030 -3.14113 D17 3.14156 -0.00027 0.00000 -0.00073 -0.00074 3.14083 D18 0.00002 -0.00027 0.00000 -0.00073 -0.00073 -0.00071 D19 -2.08874 0.00665 0.00000 0.02168 0.02133 -2.06741 D20 2.08888 -0.00785 0.00000 -0.02473 -0.02436 2.06453 D21 -0.06329 -0.00063 0.00000 -0.00202 -0.00204 -0.06532 D22 1.05297 0.00700 0.00000 0.02260 0.02225 1.07522 D23 -1.05259 -0.00751 0.00000 -0.02381 -0.02344 -1.07603 D24 3.07843 -0.00028 0.00000 -0.00109 -0.00112 3.07731 D25 -0.00001 -0.00011 0.00000 -0.00031 -0.00032 -0.00032 D26 3.14157 -0.00004 0.00000 -0.00010 -0.00010 3.14147 D27 3.14153 -0.00012 0.00000 -0.00032 -0.00032 3.14121 D28 -0.00007 -0.00004 0.00000 -0.00011 -0.00011 -0.00018 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D30 3.14145 0.00008 0.00000 0.00022 0.00022 -3.14151 D31 -3.14157 -0.00007 0.00000 -0.00021 -0.00021 3.14140 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D33 -0.00011 0.00011 0.00000 0.00033 0.00033 0.00022 D34 3.14148 0.00011 0.00000 0.00031 0.00031 -3.14140 D35 -3.14155 0.00004 0.00000 0.00011 0.00011 -3.14144 D36 0.00004 0.00003 0.00000 0.00009 0.00009 0.00013 D37 -0.06994 -0.00044 0.00000 -0.00187 -0.00188 -0.07182 D38 3.06709 -0.00064 0.00000 -0.00231 -0.00232 3.06477 D39 -0.08425 -0.00027 0.00000 -0.00112 -0.00114 -0.08539 D40 -2.20016 -0.00118 0.00000 -0.00109 0.00016 -2.20000 D41 0.93687 -0.00138 0.00000 -0.00153 -0.00028 0.93659 D42 -2.21447 -0.00102 0.00000 -0.00034 0.00090 -2.21358 D43 2.15512 0.00121 0.00000 -0.00079 -0.00201 2.15311 D44 -0.99104 0.00101 0.00000 -0.00122 -0.00245 -0.99349 D45 2.14081 0.00137 0.00000 -0.00004 -0.00127 2.13953 D46 0.06932 0.00042 0.00000 0.00182 0.00183 0.07114 D47 0.05870 0.00046 0.00000 0.00162 0.00163 0.06033 D48 -3.07870 0.00020 0.00000 0.00169 0.00171 -3.07699 D49 2.19969 0.00141 0.00000 0.00154 0.00027 2.19996 D50 2.18907 0.00145 0.00000 0.00134 0.00007 2.18914 D51 -0.94833 0.00118 0.00000 0.00141 0.00015 -0.94817 D52 -2.15414 -0.00134 0.00000 0.00030 0.00154 -2.15260 D53 -2.16476 -0.00130 0.00000 0.00009 0.00134 -2.16342 D54 0.98103 -0.00156 0.00000 0.00016 0.00142 0.98245 Item Value Threshold Converged? Maximum Force 0.139459 0.000450 NO RMS Force 0.022000 0.000300 NO Maximum Displacement 0.142532 0.001800 NO RMS Displacement 0.040575 0.001200 NO Predicted change in Energy=-5.312083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097453 -0.534256 0.001560 2 6 0 -0.683248 -0.534017 0.001586 3 6 0 0.028979 0.649490 0.000267 4 6 0 -0.694823 1.857148 -0.000606 5 6 0 -2.086316 1.856954 -0.000539 6 6 0 -2.809844 0.649115 0.000423 7 6 0 -2.485692 -1.950856 0.001884 8 6 0 -0.295194 -1.950352 0.001945 9 1 0 1.124228 0.658640 -0.000151 10 1 0 -0.148638 2.808307 -0.001542 11 1 0 -2.632792 2.807936 -0.001304 12 1 0 -3.905082 0.658150 0.000286 13 1 0 -3.050738 -2.195049 0.886965 14 1 0 0.269265 -2.195358 0.887038 15 1 0 0.266587 -2.195482 -0.884438 16 1 0 -3.047731 -2.195280 -0.884629 17 16 0 -1.402434 -4.062791 0.108819 18 8 0 -2.698622 -4.972768 0.162683 19 8 0 -0.092944 -4.954749 0.143706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414205 0.000000 3 C 2.433715 1.381288 0.000000 4 C 2.772398 2.391194 1.407952 0.000000 5 C 2.391237 2.772246 2.435661 1.391493 0.000000 6 C 1.381256 2.433560 2.838823 2.435705 1.407966 7 C 1.468838 2.292648 3.617371 4.208101 3.828698 8 C 2.292045 1.468534 2.619975 3.828416 4.207578 9 H 3.435438 2.165503 1.095287 2.178387 3.426887 10 H 3.869189 3.384812 2.166113 1.096824 2.158628 11 H 3.384796 3.869029 3.426940 2.158639 1.096815 12 H 2.165492 3.435328 3.934070 3.426859 2.178312 13 H 2.109723 3.024555 4.285125 4.770579 4.258697 14 H 3.024018 2.109825 2.989525 4.259129 4.770512 15 H 3.022143 2.108955 2.988816 4.257849 4.768613 16 H 2.108876 3.022574 4.282744 4.768631 4.257527 17 S 3.597932 3.602912 4.926085 5.963084 5.960121 18 O 4.481937 4.877519 6.251077 7.119665 6.859057 19 O 4.855824 4.462233 5.607400 6.839958 7.098848 6 7 8 9 10 6 C 0.000000 7 C 2.620101 0.000000 8 C 3.616725 2.190499 0.000000 9 H 3.934084 4.454323 2.970118 0.000000 10 H 3.426971 5.302025 4.760917 2.498251 0.000000 11 H 2.166070 4.761067 5.301480 4.328357 2.484154 12 H 1.095275 2.970115 4.453715 5.029310 4.328286 13 H 2.988856 1.078089 2.904508 5.134283 5.851941 14 H 4.284627 2.903974 1.077976 3.108596 5.099106 15 H 4.282422 2.901801 1.077664 3.108620 5.098022 16 H 2.988393 1.077746 2.902149 5.131511 5.849827 17 S 4.918802 2.375953 2.387426 5.356100 6.985426 18 O 5.625324 3.033669 3.864881 6.808337 8.189904 19 O 6.229396 3.843011 3.014532 5.745636 7.764615 11 12 13 14 15 11 H 0.000000 12 H 2.498061 0.000000 13 H 5.098389 3.107547 0.000000 14 H 5.851841 5.133616 3.320003 0.000000 15 H 5.849831 5.131157 3.760653 1.771478 0.000000 16 H 5.097510 3.108084 1.771597 3.760488 3.314318 17 S 6.980889 5.344372 2.609766 2.624407 2.694259 18 O 7.782711 5.761003 2.892109 4.128807 4.195503 19 O 8.168913 6.786575 4.113019 2.880621 2.966462 16 17 18 19 16 H 0.000000 17 S 2.679840 0.000000 18 O 2.988843 1.584633 0.000000 19 O 4.171680 1.584794 2.605809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124260 -0.706181 0.022512 2 6 0 1.127494 0.708018 0.019688 3 6 0 2.312235 1.417685 -0.007136 4 6 0 3.518069 0.691277 -0.032117 5 6 0 3.514926 -0.700210 -0.029433 6 6 0 2.305844 -1.421125 -0.001679 7 6 0 -0.292805 -1.091355 0.054957 8 6 0 -0.287662 1.099133 0.050560 9 1 0 2.323712 2.512911 -0.009088 10 1 0 4.470161 1.235405 -0.053748 11 1 0 4.464523 -1.248739 -0.049073 12 1 0 2.312559 -2.516378 0.000416 13 1 0 -0.558131 -1.657576 -0.823265 14 1 0 -0.551408 1.662414 -0.829885 15 1 0 -0.511511 1.663148 0.941143 16 1 0 -0.518325 -1.651156 0.947873 17 16 0 -2.404317 -0.003741 -0.006378 18 8 0 -3.318023 -1.298059 -0.037112 19 8 0 -3.294060 1.307606 -0.023692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7270698 0.4829552 0.4125131 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 323.3666591154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000055 -0.000004 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) = 0.125429735764 A.U. after 18 cycles NFock= 17 Conv=0.30D-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 0.010300184 0.014066001 -0.000015549 2 6 -0.010247233 0.014096537 -0.000031053 3 6 0.008552725 0.001819542 0.000012950 4 6 0.003496797 0.003554308 -0.000013009 5 6 -0.003505601 0.003547793 0.000003891 6 6 -0.008597247 0.001826086 0.000014022 7 6 0.034108995 0.028386083 -0.000632027 8 6 -0.033771852 0.028575133 -0.000633732 9 1 -0.003932960 0.000207544 0.000007868 10 1 -0.001678036 -0.003200470 0.000007458 11 1 0.001681442 -0.003196038 0.000002613 12 1 0.003925493 0.000208883 0.000000283 13 1 0.007477880 -0.014005423 0.009443138 14 1 -0.007688982 -0.014265592 0.009349366 15 1 -0.008409562 -0.014992094 -0.009215228 16 1 0.008260647 -0.014772539 -0.009292429 17 16 0.000861799 -0.167698433 0.007756201 18 8 0.080015906 0.068489061 -0.003966609 19 8 -0.080850394 0.067353618 -0.002798154 ------------------------------------------------------------------- Cartesian Forces: Max 0.167698433 RMS 0.031515401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104915620 RMS 0.017746756 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= -6.21D-02 DEPred=-5.31D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2042D-01 Trust test= 1.17D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07620986 RMS(Int)= 0.01707293 Iteration 2 RMS(Cart)= 0.01705045 RMS(Int)= 0.00353053 Iteration 3 RMS(Cart)= 0.00002266 RMS(Int)= 0.00353049 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00353049 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67246 -0.03081 -0.11933 0.00000 -0.11909 2.55337 R2 2.61020 0.00280 0.00371 0.00000 0.00379 2.61398 R3 2.77570 0.01012 0.04223 0.00000 0.04227 2.81797 R4 2.61026 0.00277 0.00362 0.00000 0.00370 2.61395 R5 2.77513 0.01002 0.04169 0.00000 0.04169 2.81682 R6 2.66064 0.00195 0.01150 0.00000 0.01142 2.67207 R7 2.06979 -0.00393 -0.01370 0.00000 -0.01370 2.05610 R8 2.62954 0.00503 0.00578 0.00000 0.00564 2.63518 R9 2.07270 -0.00361 -0.01298 0.00000 -0.01298 2.05972 R10 2.66067 0.00195 0.01152 0.00000 0.01144 2.67211 R11 2.07268 -0.00361 -0.01297 0.00000 -0.01297 2.05971 R12 2.06977 -0.00392 -0.01366 0.00000 -0.01366 2.05611 R13 2.03729 0.00701 0.03057 0.00000 0.03057 2.06787 R14 2.03664 0.00669 0.02927 0.00000 0.02927 2.06592 R15 4.48990 0.00165 0.00000 0.00000 0.00000 4.48990 R16 2.03708 0.00689 0.03014 0.00000 0.03014 2.06722 R17 2.03649 0.00661 0.02897 0.00000 0.02897 2.06546 R18 4.51158 0.00101 0.00000 0.00000 0.00000 4.51158 R19 2.99452 -0.10492 -0.32264 0.00000 -0.32264 2.67188 R20 2.99483 -0.10478 -0.32203 0.00000 -0.32203 2.67279 A1 2.11252 0.00673 0.02215 0.00000 0.02206 2.13457 A2 1.83846 -0.02218 -0.05927 0.00000 -0.05851 1.77995 A3 2.33221 0.01545 0.03711 0.00000 0.03645 2.36866 A4 2.11270 0.00675 0.02233 0.00000 0.02224 2.13495 A5 1.83805 -0.02234 -0.06012 0.00000 -0.05939 1.77866 A6 2.33243 0.01559 0.03779 0.00000 0.03714 2.36958 A7 2.05992 -0.00569 -0.01492 0.00000 -0.01476 2.04516 A8 2.12089 0.00309 0.00861 0.00000 0.00853 2.12941 A9 2.10238 0.00260 0.00631 0.00000 0.00623 2.10861 A10 2.11059 -0.00105 -0.00735 0.00000 -0.00742 2.10317 A11 2.08040 0.00038 0.00303 0.00000 0.00307 2.08347 A12 2.09219 0.00067 0.00432 0.00000 0.00435 2.09654 A13 2.11064 -0.00106 -0.00735 0.00000 -0.00741 2.10323 A14 2.09222 0.00067 0.00429 0.00000 0.00433 2.09655 A15 2.08032 0.00039 0.00305 0.00000 0.00309 2.08341 A16 2.06000 -0.00569 -0.01487 0.00000 -0.01471 2.04529 A17 2.12093 0.00309 0.00859 0.00000 0.00851 2.12945 A18 2.10225 0.00259 0.00628 0.00000 0.00620 2.10845 A19 1.93603 0.00276 0.04189 0.00000 0.04489 1.98092 A20 1.93519 0.00134 0.04022 0.00000 0.04244 1.97764 A21 2.39907 0.04054 0.11186 0.00000 0.11099 2.51007 A22 1.92901 0.00404 0.02769 0.00000 0.01109 1.94010 A23 1.57147 -0.02599 -0.11886 0.00000 -0.11800 1.45347 A24 1.64406 -0.02789 -0.12481 0.00000 -0.12356 1.52050 A25 1.93668 0.00298 0.04314 0.00000 0.04614 1.98282 A26 1.93577 0.00146 0.04133 0.00000 0.04356 1.97933 A27 2.39033 0.04057 0.11155 0.00000 0.11064 2.50097 A28 1.92908 0.00410 0.02778 0.00000 0.01074 1.93982 A29 1.57578 -0.02628 -0.12032 0.00000 -0.11950 1.45628 A30 1.64819 -0.02809 -0.12591 0.00000 -0.12469 1.52350 A31 0.95567 -0.03651 -0.10404 0.00000 -0.10366 0.85201 A32 1.71028 0.01073 0.03342 0.00000 0.03323 1.74351 A33 2.64246 -0.02589 -0.07136 0.00000 -0.07117 2.57129 A34 2.66593 -0.02577 -0.07063 0.00000 -0.07044 2.59549 A35 1.68682 0.01062 0.03268 0.00000 0.03249 1.71931 A36 1.93043 0.01516 0.03795 0.00000 0.03795 1.96837 D1 -0.00018 0.00000 0.00007 0.00000 0.00007 -0.00010 D2 -3.14089 0.00032 0.00162 0.00000 0.00158 -3.13932 D3 3.14070 -0.00029 -0.00145 0.00000 -0.00141 3.13929 D4 -0.00001 0.00003 0.00010 0.00000 0.00010 0.00008 D5 -0.00014 -0.00013 -0.00070 0.00000 -0.00073 -0.00087 D6 3.14148 -0.00012 -0.00065 0.00000 -0.00069 3.14079 D7 -3.14078 0.00027 0.00133 0.00000 0.00139 -3.13939 D8 0.00084 0.00028 0.00137 0.00000 0.00143 0.00227 D9 2.06804 -0.00339 -0.04167 0.00000 -0.03891 2.02914 D10 -2.06486 0.00469 0.04791 0.00000 0.04517 -2.01969 D11 0.06629 0.00072 0.00409 0.00000 0.00420 0.07049 D12 -1.07440 -0.00375 -0.04347 0.00000 -0.04072 -1.11511 D13 1.07589 0.00434 0.04611 0.00000 0.04336 1.11925 D14 -3.07615 0.00037 0.00228 0.00000 0.00239 -3.07376 D15 0.00040 0.00013 0.00060 0.00000 0.00063 0.00103 D16 -3.14113 0.00013 0.00060 0.00000 0.00064 -3.14050 D17 3.14083 -0.00032 -0.00148 0.00000 -0.00154 3.13929 D18 -0.00071 -0.00032 -0.00147 0.00000 -0.00153 -0.00224 D19 -2.06741 0.00352 0.04265 0.00000 0.03993 -2.02749 D20 2.06453 -0.00489 -0.04872 0.00000 -0.04600 2.01852 D21 -0.06532 -0.00074 -0.00407 0.00000 -0.00418 -0.06950 D22 1.07522 0.00390 0.04449 0.00000 0.04177 1.11699 D23 -1.07603 -0.00451 -0.04688 0.00000 -0.04416 -1.12018 D24 3.07731 -0.00035 -0.00223 0.00000 -0.00233 3.07498 D25 -0.00032 -0.00013 -0.00063 0.00000 -0.00065 -0.00098 D26 3.14147 -0.00004 -0.00020 0.00000 -0.00021 3.14126 D27 3.14121 -0.00013 -0.00064 0.00000 -0.00066 3.14055 D28 -0.00018 -0.00005 -0.00021 0.00000 -0.00022 -0.00040 D29 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D30 -3.14151 0.00008 0.00045 0.00000 0.00046 -3.14105 D31 3.14140 -0.00008 -0.00042 0.00000 -0.00043 3.14097 D32 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00011 D33 0.00022 0.00013 0.00066 0.00000 0.00067 0.00089 D34 -3.14140 0.00012 0.00062 0.00000 0.00063 -3.14076 D35 -3.14144 0.00005 0.00022 0.00000 0.00023 -3.14121 D36 0.00013 0.00004 0.00018 0.00000 0.00019 0.00032 D37 -0.07182 -0.00057 -0.00375 0.00000 -0.00379 -0.07562 D38 3.06477 -0.00079 -0.00464 0.00000 -0.00468 3.06009 D39 -0.08539 -0.00039 -0.00228 0.00000 -0.00239 -0.08779 D40 -2.20000 0.00075 0.00032 0.00000 0.00802 -2.19198 D41 0.93659 0.00052 -0.00056 0.00000 0.00714 0.94373 D42 -2.21358 0.00093 0.00179 0.00000 0.00943 -2.20415 D43 2.15311 -0.00048 -0.00402 0.00000 -0.01156 2.14155 D44 -0.99349 -0.00070 -0.00490 0.00000 -0.01244 -1.00593 D45 2.13953 -0.00030 -0.00255 0.00000 -0.01015 2.12938 D46 0.07114 0.00054 0.00365 0.00000 0.00366 0.07480 D47 0.06033 0.00061 0.00326 0.00000 0.00332 0.06364 D48 -3.07699 0.00030 0.00343 0.00000 0.00356 -3.07343 D49 2.19996 -0.00056 0.00053 0.00000 -0.00733 2.19263 D50 2.18914 -0.00048 0.00014 0.00000 -0.00767 2.18147 D51 -0.94817 -0.00079 0.00031 0.00000 -0.00743 -0.95561 D52 -2.15260 0.00036 0.00307 0.00000 0.01070 -2.14190 D53 -2.16342 0.00044 0.00268 0.00000 0.01036 -2.15306 D54 0.98245 0.00013 0.00285 0.00000 0.01060 0.99305 Item Value Threshold Converged? Maximum Force 0.104916 0.000450 NO RMS Force 0.017909 0.000300 NO Maximum Displacement 0.297991 0.001800 NO RMS Displacement 0.082498 0.001200 NO Predicted change in Energy=-8.594684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065380 -0.493197 0.004771 2 6 0 -0.714195 -0.492489 0.004834 3 6 0 0.024810 0.676794 0.000732 4 6 0 -0.693433 1.894785 -0.002315 5 6 0 -2.087909 1.894189 -0.002337 6 6 0 -2.805184 0.675599 0.000719 7 6 0 -2.374238 -1.952066 0.006566 8 6 0 -0.405817 -1.950837 0.006537 9 1 0 1.112835 0.671343 -0.000208 10 1 0 -0.146832 2.837772 -0.005267 11 1 0 -2.635319 2.836698 -0.005205 12 1 0 -3.893215 0.669446 -0.000058 13 1 0 -2.899038 -2.285833 0.906903 14 1 0 0.117238 -2.286949 0.906602 15 1 0 0.108897 -2.286863 -0.897225 16 1 0 -2.890053 -2.286167 -0.897579 17 16 0 -1.402555 -4.117863 0.108094 18 8 0 -2.574216 -4.907974 0.153314 19 8 0 -0.218889 -4.891606 0.135074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351186 0.000000 3 C 2.395368 1.383245 0.000000 4 C 2.754042 2.387375 1.413996 0.000000 5 C 2.387502 2.753792 2.438368 1.394476 0.000000 6 C 1.383261 2.395138 2.829994 2.438425 1.414020 7 C 1.491205 2.210455 3.558984 4.198029 3.856907 8 C 2.208815 1.490596 2.662690 3.856373 4.196871 9 H 3.384853 2.166234 1.088040 2.181610 3.426386 10 H 3.843993 3.378260 2.167792 1.089957 2.158272 11 H 3.378332 3.843736 3.426588 2.158269 1.089949 12 H 2.166274 3.384714 3.918031 3.426377 2.181542 13 H 2.173102 2.967044 4.259952 4.813412 4.353990 14 H 2.965581 2.173603 3.100470 4.355481 4.813601 15 H 2.959445 2.170477 3.097848 4.350952 4.807075 16 H 2.170038 2.960742 4.252356 4.806974 4.349744 17 S 3.686220 3.691590 5.003762 6.055327 6.051997 18 O 4.446486 4.793562 6.161806 7.059682 6.821301 19 O 4.772056 4.428829 5.575349 6.804350 7.039825 6 7 8 9 10 6 C 0.000000 7 C 2.662775 0.000000 8 C 3.557409 1.968421 0.000000 9 H 3.918022 4.363714 3.030211 0.000000 10 H 3.426640 5.282426 4.795622 2.506033 0.000000 11 H 2.167772 4.795890 5.281222 4.328677 2.488487 12 H 1.088048 3.029795 4.362094 5.006050 4.328631 13 H 3.098396 1.094268 2.671896 5.065853 5.887106 14 H 4.258857 2.670143 1.093927 3.250386 5.211910 15 H 4.251395 2.663623 1.092992 3.250157 5.207962 16 H 3.096160 1.093237 2.664827 5.057199 5.880156 17 S 4.995616 2.375953 2.387426 5.410676 7.068985 18 O 5.590432 2.966298 3.669899 6.689298 8.118740 19 O 6.140094 3.647320 2.949507 5.721731 7.730988 11 12 13 14 15 11 H 0.000000 12 H 2.505854 0.000000 13 H 5.209780 3.247251 0.000000 14 H 5.887250 5.064191 3.016276 0.000000 15 H 5.880246 5.055845 3.507499 1.803847 0.000000 16 H 5.206243 3.247696 1.804505 3.506975 2.998950 17 S 7.063884 5.397538 2.496776 2.509907 2.578316 18 O 7.746535 5.733315 2.747550 3.831598 3.895248 19 O 8.098487 6.666651 3.816933 2.737239 2.820953 16 17 18 19 16 H 0.000000 17 S 2.564983 0.000000 18 O 2.842183 1.413900 0.000000 19 O 3.871667 1.414381 2.355455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152560 -0.674189 0.018837 2 6 0 1.156162 0.676989 0.016175 3 6 0 2.326842 1.413444 -0.006439 4 6 0 3.543071 0.692549 -0.028376 5 6 0 3.539486 -0.701919 -0.025676 6 6 0 2.319582 -1.416535 -0.000991 7 6 0 -0.306665 -0.979862 0.049201 8 6 0 -0.301216 0.988547 0.045440 9 1 0 2.323745 2.501479 -0.007461 10 1 0 4.487070 1.237094 -0.046875 11 1 0 4.480661 -1.251381 -0.042158 12 1 0 2.311115 -2.504547 0.001999 13 1 0 -0.660964 -1.505610 -0.842698 14 1 0 -0.655608 1.510657 -0.848139 15 1 0 -0.616499 1.505679 0.955278 16 1 0 -0.622224 -1.493260 0.961349 17 16 0 -2.472064 -0.003642 -0.007294 18 8 0 -3.265479 -1.173657 -0.033166 19 8 0 -3.243671 1.181659 -0.019787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0342940 0.4791964 0.4161575 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 327.0786378832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000098 -0.000007 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) = 0.576421037593E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0017 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 -0.061931107 0.002554769 -0.000000266 2 6 0.061807737 0.002547563 -0.000002985 3 6 0.005194103 0.012265764 0.000024853 4 6 0.007861072 -0.006305417 -0.000013245 5 6 -0.007867845 -0.006328448 0.000001027 6 6 -0.005230874 0.012282528 0.000029352 7 6 0.044272368 0.022056201 -0.000728362 8 6 -0.044191420 0.021367755 -0.000685333 9 1 -0.001220413 0.000260135 0.000014540 10 1 -0.000321165 -0.000849488 0.000014513 11 1 0.000322297 -0.000845732 0.000010419 12 1 0.001226738 0.000260335 0.000007221 13 1 0.007839477 -0.002258659 0.000644786 14 1 -0.007905989 -0.002455180 0.000614041 15 1 -0.008445186 -0.003692100 -0.000593094 16 1 0.008388338 -0.003525279 -0.000623271 17 16 0.000522256 -0.053425766 0.001544297 18 8 -0.038040507 0.002704440 0.000173640 19 8 0.037720118 0.003386577 -0.000432135 ------------------------------------------------------------------- Cartesian Forces: Max 0.061931107 RMS 0.018324471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045460269 RMS 0.012272978 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00593 0.01238 0.01680 Eigenvalues --- 0.01710 0.01902 0.02020 0.02086 0.02128 Eigenvalues --- 0.02134 0.02189 0.02224 0.02244 0.04516 Eigenvalues --- 0.04543 0.12492 0.13384 0.13505 0.14120 Eigenvalues --- 0.14793 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.22000 0.22667 0.23744 0.24657 0.24876 Eigenvalues --- 0.24999 0.33647 0.33654 0.33795 0.33804 Eigenvalues --- 0.34092 0.36369 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.39757 0.41939 0.43661 Eigenvalues --- 0.45954 0.47706 0.48514 0.561661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.43658186D-02 EMin= 2.30058104D-03 Quartic linear search produced a step of 0.07936. Iteration 1 RMS(Cart)= 0.09027124 RMS(Int)= 0.00404192 Iteration 2 RMS(Cart)= 0.00529845 RMS(Int)= 0.00222570 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00222568 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00222568 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55337 0.02322 -0.00945 0.02863 0.01915 2.57253 R2 2.61398 0.00385 0.00030 0.00822 0.00857 2.62255 R3 2.81797 -0.00006 0.00335 0.00897 0.01236 2.83033 R4 2.61395 0.00384 0.00029 0.00816 0.00849 2.62245 R5 2.81682 0.00010 0.00331 0.00871 0.01196 2.82878 R6 2.67207 -0.00347 0.00091 -0.00478 -0.00391 2.66816 R7 2.05610 -0.00122 -0.00109 -0.00591 -0.00700 2.04910 R8 2.63518 0.01284 0.00045 0.02509 0.02547 2.66065 R9 2.05972 -0.00090 -0.00103 -0.00493 -0.00596 2.05376 R10 2.67211 -0.00350 0.00091 -0.00481 -0.00393 2.66818 R11 2.05971 -0.00089 -0.00103 -0.00493 -0.00596 2.05375 R12 2.05611 -0.00123 -0.00108 -0.00592 -0.00700 2.04911 R13 2.06787 -0.00254 0.00243 0.00037 0.00280 2.07066 R14 2.06592 -0.00236 0.00232 0.00051 0.00284 2.06876 R15 4.48990 0.01259 0.00000 0.00000 0.00000 4.48990 R16 2.06722 -0.00252 0.00239 0.00033 0.00272 2.06994 R17 2.06546 -0.00235 0.00230 0.00048 0.00278 2.06824 R18 4.51158 0.01137 0.00000 0.00000 0.00000 4.51158 R19 2.67188 0.03002 -0.02561 -0.00209 -0.02769 2.64419 R20 2.67279 0.02971 -0.02556 -0.00265 -0.02820 2.64459 A1 2.13457 0.00238 0.00175 0.01564 0.01726 2.15184 A2 1.77995 -0.02815 -0.00464 -0.10972 -0.11380 1.66615 A3 2.36866 0.02577 0.00289 0.09408 0.09653 2.46519 A4 2.13495 0.00231 0.00177 0.01570 0.01737 2.15231 A5 1.77866 -0.02805 -0.00471 -0.11015 -0.11437 1.66429 A6 2.36958 0.02574 0.00295 0.09445 0.09699 2.46657 A7 2.04516 -0.00850 -0.00117 -0.03444 -0.03551 2.00965 A8 2.12941 0.00451 0.00068 0.01862 0.01924 2.14866 A9 2.10861 0.00399 0.00049 0.01583 0.01627 2.12488 A10 2.10317 0.00617 -0.00059 0.01877 0.01818 2.12135 A11 2.08347 -0.00324 0.00024 -0.01019 -0.00995 2.07352 A12 2.09654 -0.00293 0.00035 -0.00857 -0.00823 2.08832 A13 2.10323 0.00616 -0.00059 0.01876 0.01818 2.12140 A14 2.09655 -0.00293 0.00034 -0.00858 -0.00824 2.08831 A15 2.08341 -0.00323 0.00024 -0.01018 -0.00993 2.07348 A16 2.04529 -0.00852 -0.00117 -0.03442 -0.03548 2.00981 A17 2.12945 0.00452 0.00068 0.01860 0.01922 2.14867 A18 2.10845 0.00400 0.00049 0.01582 0.01625 2.12471 A19 1.98092 -0.00396 0.00356 -0.01311 -0.00612 1.97480 A20 1.97764 -0.00561 0.00337 -0.01351 -0.00795 1.96968 A21 2.51007 0.04541 0.00881 0.18063 0.18867 2.69874 A22 1.94010 0.00238 0.00088 0.02523 0.01797 1.95808 A23 1.45347 -0.01895 -0.00936 -0.08742 -0.09407 1.35940 A24 1.52050 -0.02134 -0.00981 -0.09843 -0.10620 1.41430 A25 1.98282 -0.00374 0.00366 -0.01186 -0.00470 1.97812 A26 1.97933 -0.00548 0.00346 -0.01224 -0.00651 1.97282 A27 2.50097 0.04546 0.00878 0.17934 0.18722 2.68818 A28 1.93982 0.00234 0.00085 0.02493 0.01749 1.95731 A29 1.45628 -0.01924 -0.00948 -0.08853 -0.09533 1.36096 A30 1.52350 -0.02153 -0.00990 -0.09923 -0.10707 1.41643 A31 0.85201 -0.03454 -0.00823 -0.14000 -0.14741 0.70460 A32 1.74351 0.00155 0.00264 0.01477 0.01700 1.76051 A33 2.57129 -0.03296 -0.00565 -0.12528 -0.13052 2.44077 A34 2.59549 -0.03299 -0.00559 -0.12523 -0.13041 2.46508 A35 1.71931 0.00158 0.00258 0.01471 0.01688 1.73619 A36 1.96837 0.03141 0.00301 0.11052 0.11353 2.08191 D1 -0.00010 0.00000 0.00001 0.00010 0.00012 0.00002 D2 -3.13932 0.00029 0.00013 0.00215 0.00211 -3.13721 D3 3.13929 -0.00027 -0.00011 -0.00191 -0.00181 3.13748 D4 0.00008 0.00003 0.00001 0.00013 0.00017 0.00025 D5 -0.00087 -0.00014 -0.00006 -0.00096 -0.00108 -0.00195 D6 3.14079 -0.00014 -0.00005 -0.00093 -0.00103 3.13975 D7 -3.13939 0.00033 0.00011 0.00223 0.00242 -3.13697 D8 0.00227 0.00033 0.00011 0.00226 0.00246 0.00473 D9 2.02914 0.00333 -0.00309 -0.00142 -0.00163 2.02751 D10 -2.01969 -0.00181 0.00358 0.01041 0.01112 -2.00857 D11 0.07049 0.00074 0.00033 0.00778 0.00841 0.07890 D12 -1.11511 0.00295 -0.00323 -0.00409 -0.00449 -1.11960 D13 1.11925 -0.00220 0.00344 0.00774 0.00825 1.12750 D14 -3.07376 0.00035 0.00019 0.00511 0.00555 -3.06821 D15 0.00103 0.00014 0.00005 0.00082 0.00091 0.00194 D16 -3.14050 0.00015 0.00005 0.00086 0.00095 -3.13954 D17 3.13929 -0.00038 -0.00012 -0.00245 -0.00270 3.13658 D18 -0.00224 -0.00037 -0.00012 -0.00242 -0.00266 -0.00490 D19 -2.02749 -0.00330 0.00317 0.00238 0.00263 -2.02486 D20 2.01852 0.00166 -0.00365 -0.01122 -0.01199 2.00653 D21 -0.06950 -0.00075 -0.00033 -0.00760 -0.00821 -0.07771 D22 1.11699 -0.00287 0.00332 0.00511 0.00558 1.12257 D23 -1.12018 0.00209 -0.00350 -0.00850 -0.00904 -1.12923 D24 3.07498 -0.00032 -0.00019 -0.00487 -0.00526 3.06972 D25 -0.00098 -0.00014 -0.00005 -0.00086 -0.00096 -0.00194 D26 3.14126 -0.00005 -0.00002 -0.00037 -0.00040 3.14086 D27 3.14055 -0.00015 -0.00005 -0.00090 -0.00101 3.13955 D28 -0.00040 -0.00006 -0.00002 -0.00041 -0.00044 -0.00084 D29 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D30 -3.14105 0.00009 0.00004 0.00052 0.00058 -3.14047 D31 3.14097 -0.00009 -0.00003 -0.00048 -0.00054 3.14043 D32 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D33 0.00089 0.00014 0.00005 0.00089 0.00099 0.00188 D34 -3.14076 0.00014 0.00005 0.00086 0.00094 -3.13982 D35 -3.14121 0.00005 0.00002 0.00039 0.00043 -3.14078 D36 0.00032 0.00005 0.00001 0.00036 0.00039 0.00070 D37 -0.07562 -0.00068 -0.00030 -0.00781 -0.00812 -0.08373 D38 3.06009 -0.00092 -0.00037 -0.00899 -0.00926 3.05083 D39 -0.08779 -0.00051 -0.00019 -0.00573 -0.00603 -0.09381 D40 -2.19198 0.00408 0.00064 0.02474 0.03025 -2.16173 D41 0.94373 0.00384 0.00057 0.02357 0.02910 0.97283 D42 -2.20415 0.00426 0.00075 0.02682 0.03234 -2.17181 D43 2.14155 -0.00338 -0.00092 -0.02409 -0.02976 2.11179 D44 -1.00593 -0.00362 -0.00099 -0.02526 -0.03090 -1.03683 D45 2.12938 -0.00320 -0.00081 -0.02201 -0.02767 2.10171 D46 0.07480 0.00063 0.00029 0.00743 0.00760 0.08241 D47 0.06364 0.00079 0.00026 0.00754 0.00774 0.07138 D48 -3.07343 0.00039 0.00028 0.00725 0.00766 -3.06578 D49 2.19263 -0.00398 -0.00058 -0.02448 -0.03010 2.16253 D50 2.18147 -0.00382 -0.00061 -0.02437 -0.02997 2.15150 D51 -0.95561 -0.00423 -0.00059 -0.02465 -0.03005 -0.98566 D52 -2.14190 0.00331 0.00085 0.02343 0.02900 -2.11289 D53 -2.15306 0.00347 0.00082 0.02353 0.02914 -2.12392 D54 0.99305 0.00306 0.00084 0.02325 0.02906 1.02211 Item Value Threshold Converged? Maximum Force 0.045717 0.000450 NO RMS Force 0.012276 0.000300 NO Maximum Displacement 0.402964 0.001800 NO RMS Displacement 0.090568 0.001200 NO Predicted change in Energy=-3.542856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069810 -0.458077 0.009683 2 6 0 -0.708489 -0.456818 0.009762 3 6 0 0.052714 0.703489 0.001003 4 6 0 -0.686904 1.906179 -0.005691 5 6 0 -2.094858 1.905061 -0.005815 6 6 0 -2.832636 0.701229 0.000809 7 6 0 -2.211030 -1.949139 0.014861 8 6 0 -0.567358 -1.947069 0.014577 9 1 0 1.137046 0.700512 -0.000767 10 1 0 -0.149984 2.851066 -0.011997 11 1 0 -2.633266 2.849099 -0.012129 12 1 0 -3.916969 0.696777 -0.000899 13 1 0 -2.694042 -2.332918 0.920442 14 1 0 -0.087323 -2.334558 0.919700 15 1 0 -0.103706 -2.336273 -0.897233 16 1 0 -2.676814 -2.335285 -0.897493 17 16 0 -1.402990 -4.181732 0.102923 18 8 0 -2.605453 -4.896242 0.140951 19 8 0 -0.190622 -4.880518 0.121265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361322 0.000000 3 C 2.419591 1.387739 0.000000 4 C 2.739045 2.363146 1.411928 0.000000 5 C 2.363322 2.738747 2.460871 1.407954 0.000000 6 C 1.387794 2.419330 2.885351 2.460917 1.411940 7 C 1.497744 2.117706 3.487287 4.145703 3.856006 8 C 2.115298 1.496927 2.722157 3.855155 4.143982 9 H 3.409746 2.178422 1.084338 2.186424 3.449083 10 H 3.825785 3.354773 2.157160 1.086801 2.162753 11 H 3.354902 3.825484 3.437775 2.162744 1.086798 12 H 2.178485 3.409581 3.969690 3.449057 2.186336 13 H 2.175816 2.879498 4.196404 4.780822 4.379206 14 H 2.877423 2.177094 3.177002 4.381745 4.781333 15 H 2.866301 2.172729 3.173555 4.374170 4.769510 16 H 2.171482 2.868110 4.182316 4.769178 4.371990 17 S 3.784039 3.790250 5.098515 6.130843 6.126953 18 O 4.472299 4.829511 6.200196 7.069318 6.822022 19 O 4.806432 4.455305 5.590601 6.806003 7.048855 6 7 8 9 10 6 C 0.000000 7 C 2.722323 0.000000 8 C 3.484990 1.643673 0.000000 9 H 3.969683 4.269720 3.148797 0.000000 10 H 3.437818 5.224041 4.816328 2.506283 0.000000 11 H 2.157142 4.816856 5.222252 4.339563 2.483283 12 H 1.084343 3.148230 4.267324 5.054017 4.339501 13 H 3.173480 1.095749 2.343555 4.972681 5.849390 14 H 4.194890 2.340387 1.095366 3.399704 5.269030 15 H 4.180903 2.328647 1.094463 3.400762 5.262535 16 H 3.170433 1.094739 2.330748 4.956381 5.836712 17 S 5.088970 2.375953 2.387426 5.504439 7.144472 18 O 5.603832 2.976052 3.587119 6.734245 8.128561 19 O 6.176621 3.561791 2.959466 5.738075 7.732840 11 12 13 14 15 11 H 0.000000 12 H 2.506095 0.000000 13 H 5.265613 3.394624 0.000000 14 H 5.849822 4.970179 2.606719 0.000000 15 H 5.836965 4.954168 3.164457 1.817007 0.000000 16 H 5.259620 3.396360 1.818019 3.163487 2.573107 17 S 7.138585 5.489145 2.398597 2.410426 2.468637 18 O 7.746903 5.746482 2.680688 3.675548 3.726930 19 O 8.107483 6.708711 3.660063 2.670222 2.741912 16 17 18 19 16 H 0.000000 17 S 2.456182 0.000000 18 O 2.764410 1.399246 0.000000 19 O 3.700977 1.399455 2.414963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187786 -0.678815 0.013218 2 6 0 1.192252 0.682496 0.010138 3 6 0 2.354291 1.440928 -0.006207 4 6 0 3.555123 0.698440 -0.022191 5 6 0 3.550690 -0.709504 -0.018967 6 6 0 2.345233 -1.444402 0.000340 7 6 0 -0.303405 -0.816465 0.038469 8 6 0 -0.297455 0.827193 0.035118 9 1 0 2.353906 2.525265 -0.006746 10 1 0 4.501208 1.233102 -0.036146 11 1 0 4.493390 -1.250161 -0.030547 12 1 0 2.338260 -2.528715 0.004508 13 1 0 -0.706540 -1.300489 -0.858118 14 1 0 -0.702020 1.306222 -0.863040 15 1 0 -0.667062 1.293727 0.953588 16 1 0 -0.672135 -1.279369 0.959453 17 16 0 -2.535410 -0.003257 -0.006244 18 8 0 -3.253376 -1.204080 -0.027203 19 8 0 -3.231565 1.210743 -0.013117 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1205371 0.4723336 0.4125168 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 328.2842674771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000023 0.000054 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) = 0.158318230940E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-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 -0.059330169 0.016806108 -0.000107724 2 6 0.059071029 0.016639596 -0.000117293 3 6 -0.005281516 0.003463649 0.000101598 4 6 -0.001891908 -0.004731254 -0.000027102 5 6 0.001892052 -0.004736602 -0.000014693 6 6 0.005262444 0.003476330 0.000117226 7 6 0.013641794 0.012651879 -0.000677117 8 6 -0.013902578 0.011032531 -0.000519519 9 1 -0.000677351 -0.000131521 0.000028297 10 1 -0.000368719 0.001061828 0.000012535 11 1 0.000367502 0.001063989 0.000008370 12 1 0.000683829 -0.000131495 0.000019919 13 1 -0.003176774 0.001951180 0.001750407 14 1 0.003365982 0.001836858 0.001722776 15 1 0.003395074 0.000320717 -0.001824934 16 1 -0.003283553 0.000414504 -0.001864236 17 16 0.000332472 -0.052345852 0.000995651 18 8 -0.038672109 -0.004556522 0.000520859 19 8 0.038572498 -0.004085921 -0.000125021 ------------------------------------------------------------------- Cartesian Forces: Max 0.059330169 RMS 0.015779284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039563090 RMS 0.008718279 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.18D-02 DEPred=-3.54D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4894D+00 Trust test= 1.18D+00 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00594 0.01126 0.01390 Eigenvalues --- 0.01459 0.01700 0.01717 0.02086 0.02128 Eigenvalues --- 0.02133 0.02189 0.02223 0.02244 0.03938 Eigenvalues --- 0.04207 0.13493 0.14532 0.14741 0.15001 Eigenvalues --- 0.15165 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.22000 0.22720 0.23056 0.24647 0.24999 Eigenvalues --- 0.25492 0.33338 0.33644 0.33654 0.33795 Eigenvalues --- 0.33804 0.36425 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.39757 0.40597 0.42090 0.43418 Eigenvalues --- 0.44364 0.46181 0.47736 0.495281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66519420D-02 EMin= 2.30047654D-03 Quartic linear search produced a step of 0.15317. Iteration 1 RMS(Cart)= 0.02488916 RMS(Int)= 0.00086565 Iteration 2 RMS(Cart)= 0.00102244 RMS(Int)= 0.00039864 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00039864 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57253 0.03956 0.00293 0.10177 0.10490 2.67743 R2 2.62255 -0.00416 0.00131 -0.00892 -0.00760 2.61495 R3 2.83033 0.01489 0.00189 0.04355 0.04548 2.87581 R4 2.62245 -0.00413 0.00130 -0.00889 -0.00759 2.61486 R5 2.82878 0.01536 0.00183 0.04383 0.04564 2.87442 R6 2.66816 -0.00253 -0.00060 -0.00660 -0.00720 2.66096 R7 2.04910 -0.00068 -0.00107 -0.00210 -0.00317 2.04593 R8 2.66065 -0.00117 0.00390 -0.00613 -0.00223 2.65842 R9 2.05376 0.00074 -0.00091 0.00241 0.00149 2.05525 R10 2.66818 -0.00258 -0.00060 -0.00666 -0.00727 2.66091 R11 2.05375 0.00074 -0.00091 0.00241 0.00150 2.05525 R12 2.04911 -0.00068 -0.00107 -0.00212 -0.00319 2.04592 R13 2.07066 0.00216 0.00043 0.00694 0.00737 2.07804 R14 2.06876 0.00280 0.00043 0.00875 0.00918 2.07794 R15 4.48990 0.03122 0.00000 0.00000 0.00000 4.48990 R16 2.06994 0.00225 0.00042 0.00718 0.00760 2.07754 R17 2.06824 0.00284 0.00043 0.00886 0.00928 2.07752 R18 4.51158 0.02978 0.00000 0.00000 0.00000 4.51158 R19 2.64419 0.03557 -0.00424 0.07149 0.06725 2.71144 R20 2.64459 0.03545 -0.00432 0.07128 0.06696 2.71155 A1 2.15184 -0.00380 0.00264 -0.01158 -0.00907 2.14277 A2 1.66615 -0.00843 -0.01743 -0.02802 -0.04510 1.62105 A3 2.46519 0.01223 0.01478 0.03962 0.05417 2.51936 A4 2.15231 -0.00408 0.00266 -0.01214 -0.00958 2.14273 A5 1.66429 -0.00787 -0.01752 -0.02693 -0.04415 1.62014 A6 2.46657 0.01194 0.01486 0.03908 0.05374 2.52030 A7 2.00965 -0.00077 -0.00544 0.00029 -0.00509 2.00456 A8 2.14866 0.00025 0.00295 -0.00132 0.00159 2.15025 A9 2.12488 0.00052 0.00249 0.00104 0.00350 2.12838 A10 2.12135 0.00477 0.00278 0.01171 0.01455 2.13590 A11 2.07352 -0.00152 -0.00152 -0.00009 -0.00164 2.07188 A12 2.08832 -0.00325 -0.00126 -0.01162 -0.01291 2.07541 A13 2.12140 0.00473 0.00278 0.01162 0.01446 2.13586 A14 2.08831 -0.00323 -0.00126 -0.01158 -0.01287 2.07543 A15 2.07348 -0.00149 -0.00152 -0.00003 -0.00158 2.07189 A16 2.00981 -0.00085 -0.00543 0.00011 -0.00526 2.00455 A17 2.14867 0.00029 0.00294 -0.00124 0.00167 2.15034 A18 2.12471 0.00056 0.00249 0.00113 0.00359 2.12830 A19 1.97480 -0.00433 -0.00094 -0.02805 -0.02998 1.94482 A20 1.96968 -0.00377 -0.00122 -0.02463 -0.02667 1.94301 A21 2.69874 0.01103 0.02890 0.03383 0.06262 2.76136 A22 1.95808 0.00051 0.00275 -0.02718 -0.02665 1.93143 A23 1.35940 -0.00014 -0.01441 0.02712 0.01279 1.37219 A24 1.41430 -0.00189 -0.01627 0.01582 -0.00034 1.41396 A25 1.97812 -0.00427 -0.00072 -0.02744 -0.02918 1.94894 A26 1.97282 -0.00373 -0.00100 -0.02437 -0.02616 1.94667 A27 2.68818 0.01113 0.02868 0.03264 0.06113 2.74931 A28 1.95731 0.00042 0.00268 -0.02850 -0.02808 1.92923 A29 1.36096 -0.00021 -0.01460 0.02812 0.01357 1.37453 A30 1.41643 -0.00196 -0.01640 0.01649 0.00024 1.41667 A31 0.70460 -0.00581 -0.02258 -0.01060 -0.03361 0.67099 A32 1.76051 -0.00761 0.00260 -0.03021 -0.02739 1.73312 A33 2.44077 -0.01327 -0.01999 -0.04020 -0.06041 2.38036 A34 2.46508 -0.01341 -0.01997 -0.04080 -0.06099 2.40409 A35 1.73619 -0.00746 0.00258 -0.02958 -0.02678 1.70941 A36 2.08191 0.02087 0.01739 0.07039 0.08778 2.16969 D1 0.00002 -0.00001 0.00002 -0.00022 -0.00019 -0.00017 D2 -3.13721 0.00000 0.00032 -0.00289 -0.00247 -3.13968 D3 3.13748 -0.00001 -0.00028 0.00268 0.00232 3.13980 D4 0.00025 0.00000 0.00003 0.00002 0.00004 0.00030 D5 -0.00195 -0.00001 -0.00017 0.00179 0.00162 -0.00033 D6 3.13975 -0.00001 -0.00016 0.00168 0.00152 3.14127 D7 -3.13697 0.00010 0.00037 -0.00249 -0.00218 -3.13915 D8 0.00473 0.00009 0.00038 -0.00261 -0.00228 0.00245 D9 2.02751 0.00348 -0.00025 0.03777 0.03687 2.06437 D10 -2.00857 -0.00297 0.00170 -0.04693 -0.04485 -2.05342 D11 0.07890 0.00011 0.00129 -0.01013 -0.00878 0.07012 D12 -1.11960 0.00339 -0.00069 0.04133 0.04005 -1.07955 D13 1.12750 -0.00307 0.00126 -0.04336 -0.04166 1.08584 D14 -3.06821 0.00001 0.00085 -0.00656 -0.00559 -3.07380 D15 0.00194 0.00002 0.00014 -0.00150 -0.00137 0.00057 D16 -3.13954 0.00002 0.00015 -0.00153 -0.00140 -3.14094 D17 3.13658 -0.00010 -0.00041 0.00239 0.00201 3.13859 D18 -0.00490 -0.00010 -0.00041 0.00235 0.00198 -0.00292 D19 -2.02486 -0.00360 0.00040 -0.03985 -0.03881 -2.06367 D20 2.00653 0.00300 -0.00184 0.04690 0.04468 2.05121 D21 -0.07771 -0.00012 -0.00126 0.01006 0.00874 -0.06897 D22 1.12257 -0.00349 0.00085 -0.04308 -0.04164 1.08093 D23 -1.12923 0.00311 -0.00138 0.04367 0.04186 -1.08737 D24 3.06972 0.00000 -0.00081 0.00683 0.00592 3.07563 D25 -0.00194 -0.00002 -0.00015 0.00157 0.00145 -0.00049 D26 3.14086 -0.00002 -0.00006 0.00031 0.00026 3.14112 D27 3.13955 -0.00002 -0.00015 0.00160 0.00147 3.14102 D28 -0.00084 -0.00002 -0.00007 0.00035 0.00028 -0.00056 D29 0.00005 0.00000 0.00000 -0.00005 -0.00004 0.00001 D30 -3.14047 0.00000 0.00009 -0.00124 -0.00116 3.14155 D31 3.14043 0.00000 -0.00008 0.00123 0.00116 3.14158 D32 -0.00009 0.00000 0.00000 0.00004 0.00003 -0.00006 D33 0.00188 0.00002 0.00015 -0.00160 -0.00147 0.00040 D34 -3.13982 0.00003 0.00014 -0.00149 -0.00138 -3.14120 D35 -3.14078 0.00002 0.00007 -0.00042 -0.00036 -3.14114 D36 0.00070 0.00002 0.00006 -0.00031 -0.00026 0.00044 D37 -0.08373 -0.00011 -0.00124 0.01063 0.00943 -0.07430 D38 3.05083 -0.00016 -0.00142 0.01136 0.01004 3.06087 D39 -0.09381 -0.00009 -0.00092 0.00743 0.00660 -0.08721 D40 -2.16173 0.00087 0.00463 -0.01247 -0.00769 -2.16942 D41 0.97283 0.00082 0.00446 -0.01174 -0.00708 0.96575 D42 -2.17181 0.00089 0.00495 -0.01567 -0.01052 -2.18233 D43 2.11179 -0.00030 -0.00456 0.02869 0.02376 2.13555 D44 -1.03683 -0.00035 -0.00473 0.02942 0.02437 -1.01246 D45 2.10171 -0.00028 -0.00424 0.02549 0.02093 2.12264 D46 0.08241 0.00008 0.00116 -0.01068 -0.00957 0.07283 D47 0.07138 0.00017 0.00119 -0.00904 -0.00797 0.06341 D48 -3.06578 0.00000 0.00117 -0.01305 -0.01197 -3.07775 D49 2.16253 -0.00083 -0.00461 0.01416 0.00938 2.17191 D50 2.15150 -0.00075 -0.00459 0.01579 0.01099 2.16249 D51 -0.98566 -0.00092 -0.00460 0.01179 0.00698 -0.97868 D52 -2.11289 0.00027 0.00444 -0.02868 -0.02385 -2.13674 D53 -2.12392 0.00036 0.00446 -0.02705 -0.02225 -2.14617 D54 1.02211 0.00019 0.00445 -0.03106 -0.02625 0.99586 Item Value Threshold Converged? Maximum Force 0.038254 0.000450 NO RMS Force 0.007743 0.000300 NO Maximum Displacement 0.117908 0.001800 NO RMS Displacement 0.024691 0.001200 NO Predicted change in Energy=-1.149594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097621 -0.448378 0.010113 2 6 0 -0.680788 -0.447227 0.010467 3 6 0 0.067226 0.716847 0.000770 4 6 0 -0.687781 1.905404 -0.008792 5 6 0 -2.094555 1.904273 -0.009053 6 6 0 -2.847590 0.714492 0.000240 7 6 0 -2.172835 -1.968297 0.020288 8 6 0 -0.604524 -1.966362 0.020226 9 1 0 1.149848 0.725856 0.000378 10 1 0 -0.162732 2.857833 -0.016254 11 1 0 -2.621158 2.855841 -0.016655 12 1 0 -3.930221 0.721806 -0.000387 13 1 0 -2.677304 -2.339554 0.924120 14 1 0 -0.101575 -2.341720 0.922890 15 1 0 -0.112047 -2.351528 -0.884064 16 1 0 -2.667170 -2.350292 -0.884603 17 16 0 -1.403325 -4.214866 0.097339 18 8 0 -2.667847 -4.892128 0.129658 19 8 0 -0.130494 -4.877216 0.107271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416834 0.000000 3 C 2.458536 1.383722 0.000000 4 C 2.743774 2.352720 1.408118 0.000000 5 C 2.352731 2.743842 2.466450 1.406774 0.000000 6 C 1.383770 2.458603 2.914817 2.466400 1.408093 7 C 1.521813 2.130718 3.496892 4.148710 3.873472 8 C 2.129252 1.521079 2.766086 3.872769 4.147633 9 H 3.453256 2.174271 1.082660 2.183643 3.451798 10 H 3.830864 3.345522 2.153368 1.087591 2.154360 11 H 3.345545 3.830932 3.435551 2.154377 1.087590 12 H 2.174366 3.453343 3.997451 3.451723 2.183569 13 H 2.178987 2.898575 4.210297 4.779978 4.384116 14 H 2.898639 2.181079 3.199005 4.387452 4.782149 15 H 2.892064 2.179452 3.198436 4.383952 4.775753 16 H 2.177654 2.892840 4.203349 4.774513 4.381301 17 S 3.830938 3.837279 5.147197 6.162870 6.158975 18 O 4.481781 4.870293 6.241621 7.081403 6.821948 19 O 4.847023 4.465086 5.598569 6.806466 7.061137 6 7 8 9 10 6 C 0.000000 7 C 2.766416 0.000000 8 C 3.495529 1.568313 0.000000 9 H 3.997455 4.277743 3.213449 0.000000 10 H 3.435498 5.228134 4.844519 2.503691 0.000000 11 H 2.153354 4.845067 5.227028 4.331007 2.458427 12 H 1.082656 3.213330 4.276323 5.080071 4.330916 13 H 3.195269 1.099651 2.291880 4.989703 5.849804 14 H 4.210976 2.290034 1.099388 3.439057 5.284041 15 H 4.203055 2.282886 1.099376 3.441643 5.281392 16 H 3.195059 1.099598 2.284869 4.981517 5.843869 17 S 5.137500 2.375953 2.387426 5.562269 7.181577 18 O 5.610993 2.967454 3.581814 6.793619 8.146091 19 O 6.217819 3.555353 2.950484 5.748489 7.736103 11 12 13 14 15 11 H 0.000000 12 H 2.503600 0.000000 13 H 5.280184 3.434594 0.000000 14 H 5.851982 4.989606 2.575731 0.000000 15 H 5.845060 4.980434 3.138505 1.807011 0.000000 16 H 5.278189 3.437284 1.808783 3.138373 2.555124 17 S 7.175724 5.546665 2.413169 2.425853 2.470340 18 O 7.749491 5.755585 2.673368 3.703991 3.743581 19 O 8.125204 6.767464 3.686898 2.663609 2.713335 16 17 18 19 16 H 0.000000 17 S 2.457265 0.000000 18 O 2.736724 1.434833 0.000000 19 O 3.715358 1.434888 2.537496 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201997 -0.706535 0.011624 2 6 0 1.206618 0.710286 0.007792 3 6 0 2.372500 1.455408 -0.006339 4 6 0 3.559169 0.697457 -0.017402 5 6 0 3.554590 -0.709305 -0.013689 6 6 0 2.363001 -1.459383 0.001344 7 6 0 -0.318023 -0.777973 0.030362 8 6 0 -0.312237 0.790325 0.026562 9 1 0 2.384173 2.538003 -0.008757 10 1 0 4.512855 1.220139 -0.029224 11 1 0 4.504836 -1.238266 -0.022789 12 1 0 2.367669 -2.542025 0.004474 13 1 0 -0.707539 -1.283673 -0.865058 14 1 0 -0.703360 1.292050 -0.870069 15 1 0 -0.679027 1.285925 0.936767 16 1 0 -0.684053 -1.269185 0.943515 17 16 0 -2.563752 -0.003035 -0.006089 18 8 0 -3.244606 -1.265933 -0.022517 19 8 0 -3.223045 1.271421 -0.006604 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0232438 0.4692456 0.4083900 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 327.0838432877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000047 0.000006 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) = 0.627808656498E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 -0.006257872 0.006919875 -0.000084399 2 6 0.006136438 0.006695809 -0.000120427 3 6 -0.006870030 -0.010316957 0.000112264 4 6 -0.008413845 0.003152559 -0.000008629 5 6 0.008423323 0.003178432 0.000000339 6 6 0.006902695 -0.010351425 0.000112685 7 6 -0.013183044 0.028135881 -0.000877216 8 6 0.012899488 0.026756841 -0.000807167 9 1 0.000372481 0.000006910 0.000006876 10 1 0.000196089 0.001065709 -0.000015560 11 1 -0.000194674 0.001064826 -0.000016937 12 1 -0.000368266 0.000000983 0.000000530 13 1 -0.002544032 0.001533312 0.001793892 14 1 0.002599865 0.001497409 0.001738482 15 1 0.002443760 0.000553906 -0.001556863 16 1 -0.002346598 0.000584049 -0.001588904 17 16 0.000347419 -0.080473084 0.001930373 18 8 0.005327119 0.010089567 -0.000349897 19 8 -0.005470316 0.009905398 -0.000269442 ------------------------------------------------------------------- Cartesian Forces: Max 0.080473084 RMS 0.012753335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033699947 RMS 0.005251594 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= -9.55D-03 DEPred=-1.15D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.4270D+00 8.7033D-01 Trust test= 8.31D-01 RLast= 2.90D-01 DXMaxT set to 8.70D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00593 0.01059 0.01198 Eigenvalues --- 0.01328 0.01702 0.01707 0.02085 0.02128 Eigenvalues --- 0.02133 0.02189 0.02223 0.02242 0.04088 Eigenvalues --- 0.04189 0.14320 0.14922 0.15052 0.15291 Eigenvalues --- 0.15974 0.16000 0.16000 0.16001 0.17979 Eigenvalues --- 0.22000 0.22650 0.22964 0.23997 0.24626 Eigenvalues --- 0.24999 0.33336 0.33598 0.33654 0.33794 Eigenvalues --- 0.33804 0.35479 0.37230 0.37230 0.37230 Eigenvalues --- 0.37285 0.38673 0.39757 0.42190 0.43273 Eigenvalues --- 0.44843 0.46790 0.47729 0.580581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29312779D-03 EMin= 2.30044015D-03 Quartic linear search produced a step of -0.01313. Iteration 1 RMS(Cart)= 0.01317985 RMS(Int)= 0.00013805 Iteration 2 RMS(Cart)= 0.00012770 RMS(Int)= 0.00005700 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005700 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67743 0.00453 -0.00138 0.01868 0.01728 2.69471 R2 2.61495 -0.00831 0.00010 -0.01689 -0.01679 2.59815 R3 2.87581 0.00078 -0.00060 0.00521 0.00461 2.88042 R4 2.61486 -0.00824 0.00010 -0.01678 -0.01669 2.59816 R5 2.87442 0.00105 -0.00060 0.00503 0.00443 2.87886 R6 2.66096 0.00319 0.00009 0.00634 0.00644 2.66740 R7 2.04593 0.00037 0.00004 0.00071 0.00075 2.04668 R8 2.65842 -0.00893 0.00003 -0.01655 -0.01651 2.64191 R9 2.05525 0.00103 -0.00002 0.00296 0.00294 2.05819 R10 2.66091 0.00319 0.00010 0.00638 0.00648 2.66739 R11 2.05525 0.00103 -0.00002 0.00296 0.00294 2.05818 R12 2.04592 0.00037 0.00004 0.00070 0.00074 2.04666 R13 2.07804 0.00212 -0.00010 0.00563 0.00553 2.08357 R14 2.07794 0.00216 -0.00012 0.00586 0.00574 2.08368 R15 4.48990 0.03370 0.00000 0.00000 0.00000 4.48990 R16 2.07754 0.00211 -0.00010 0.00560 0.00550 2.08304 R17 2.07752 0.00218 -0.00012 0.00593 0.00581 2.08333 R18 4.51158 0.03255 0.00000 0.00000 0.00000 4.51158 R19 2.71144 -0.00947 -0.00088 -0.01266 -0.01354 2.69790 R20 2.71155 -0.00943 -0.00088 -0.01264 -0.01352 2.69803 A1 2.14277 -0.00172 0.00012 -0.00643 -0.00633 2.13645 A2 1.62105 0.00424 0.00059 0.00260 0.00319 1.62424 A3 2.51936 -0.00253 -0.00071 0.00383 0.00314 2.52250 A4 2.14273 -0.00189 0.00013 -0.00663 -0.00651 2.13622 A5 1.62014 0.00466 0.00058 0.00315 0.00372 1.62387 A6 2.52030 -0.00277 -0.00071 0.00348 0.00280 2.52310 A7 2.00456 0.00335 0.00007 0.01068 0.01075 2.01530 A8 2.15025 -0.00167 -0.00002 -0.00528 -0.00530 2.14494 A9 2.12838 -0.00168 -0.00005 -0.00540 -0.00544 2.12294 A10 2.13590 -0.00151 -0.00019 -0.00411 -0.00429 2.13161 A11 2.07188 0.00111 0.00002 0.00447 0.00448 2.07636 A12 2.07541 0.00040 0.00017 -0.00035 -0.00019 2.07521 A13 2.13586 -0.00153 -0.00019 -0.00412 -0.00430 2.13156 A14 2.07543 0.00041 0.00017 -0.00036 -0.00020 2.07523 A15 2.07189 0.00112 0.00002 0.00449 0.00450 2.07639 A16 2.00455 0.00330 0.00007 0.01061 0.01068 2.01522 A17 2.15034 -0.00165 -0.00002 -0.00528 -0.00530 2.14504 A18 2.12830 -0.00165 -0.00005 -0.00533 -0.00537 2.12292 A19 1.94482 -0.00130 0.00039 -0.01316 -0.01275 1.93207 A20 1.94301 -0.00003 0.00035 -0.00695 -0.00662 1.93639 A21 2.76136 -0.00560 -0.00082 -0.00680 -0.00763 2.75373 A22 1.93143 0.00061 0.00035 -0.00770 -0.00767 1.92376 A23 1.37219 0.00411 -0.00017 0.02098 0.02089 1.39308 A24 1.41396 0.00335 0.00000 0.01320 0.01327 1.42723 A25 1.94894 -0.00134 0.00038 -0.01297 -0.01258 1.93636 A26 1.94667 -0.00011 0.00034 -0.00688 -0.00656 1.94011 A27 2.74931 -0.00529 -0.00080 -0.00701 -0.00781 2.74150 A28 1.92923 0.00056 0.00037 -0.00862 -0.00858 1.92065 A29 1.37453 0.00402 -0.00018 0.02116 0.02105 1.39558 A30 1.41667 0.00328 0.00000 0.01358 0.01365 1.43032 A31 0.67099 0.00197 0.00044 0.00840 0.00885 0.67984 A32 1.73312 -0.00535 0.00036 -0.02760 -0.02725 1.70587 A33 2.38036 -0.00322 0.00079 -0.01855 -0.01775 2.36261 A34 2.40409 -0.00338 0.00080 -0.01920 -0.01840 2.38569 A35 1.70941 -0.00519 0.00035 -0.02694 -0.02660 1.68281 A36 2.16969 0.00857 -0.00115 0.04614 0.04499 2.21468 D1 -0.00017 -0.00001 0.00000 0.00013 0.00013 -0.00004 D2 -3.13968 -0.00002 0.00003 -0.00186 -0.00181 -3.14149 D3 3.13980 -0.00001 -0.00003 0.00190 0.00186 -3.14152 D4 0.00030 -0.00002 0.00000 -0.00008 -0.00009 0.00021 D5 -0.00033 0.00001 -0.00002 0.00068 0.00065 0.00033 D6 3.14127 0.00001 -0.00002 0.00089 0.00087 -3.14104 D7 -3.13915 -0.00001 0.00003 -0.00234 -0.00231 -3.14145 D8 0.00245 -0.00001 0.00003 -0.00213 -0.00209 0.00036 D9 2.06437 0.00014 -0.00048 0.00954 0.00906 2.07344 D10 -2.05342 -0.00005 0.00059 -0.01531 -0.01470 -2.06812 D11 0.07012 -0.00011 0.00012 -0.00673 -0.00661 0.06351 D12 -1.07955 0.00015 -0.00053 0.01207 0.01155 -1.06800 D13 1.08584 -0.00004 0.00055 -0.01277 -0.01221 1.07363 D14 -3.07380 -0.00010 0.00007 -0.00420 -0.00412 -3.07792 D15 0.00057 0.00000 0.00002 -0.00086 -0.00084 -0.00027 D16 -3.14094 -0.00001 0.00002 -0.00118 -0.00116 3.14109 D17 3.13859 0.00004 -0.00003 0.00253 0.00249 3.14108 D18 -0.00292 0.00003 -0.00003 0.00221 0.00217 -0.00075 D19 -2.06367 -0.00021 0.00051 -0.00980 -0.00930 -2.07297 D20 2.05121 0.00014 -0.00059 0.01635 0.01574 2.06696 D21 -0.06897 0.00011 -0.00011 0.00687 0.00675 -0.06222 D22 1.08093 -0.00024 0.00055 -0.01264 -0.01210 1.06883 D23 -1.08737 0.00011 -0.00055 0.01351 0.01294 -1.07443 D24 3.07563 0.00008 -0.00008 0.00403 0.00394 3.07958 D25 -0.00049 0.00000 -0.00002 0.00079 0.00077 0.00028 D26 3.14112 0.00000 0.00000 0.00036 0.00036 3.14147 D27 3.14102 0.00002 -0.00002 0.00111 0.00109 -3.14108 D28 -0.00056 0.00001 0.00000 0.00068 0.00067 0.00011 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14155 0.00000 0.00002 -0.00037 -0.00035 3.14120 D31 3.14158 0.00000 -0.00002 0.00043 0.00041 -3.14119 D32 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D33 0.00040 0.00000 0.00002 -0.00073 -0.00071 -0.00031 D34 -3.14120 0.00000 0.00002 -0.00094 -0.00092 3.14106 D35 -3.14114 -0.00001 0.00000 -0.00037 -0.00036 -3.14150 D36 0.00044 0.00000 0.00000 -0.00058 -0.00057 -0.00013 D37 -0.07430 0.00012 -0.00012 0.00710 0.00698 -0.06733 D38 3.06087 0.00011 -0.00013 0.00621 0.00607 3.06694 D39 -0.08721 0.00011 -0.00009 0.00624 0.00616 -0.08106 D40 -2.16942 -0.00062 0.00010 -0.00396 -0.00375 -2.17317 D41 0.96575 -0.00063 0.00009 -0.00485 -0.00465 0.96110 D42 -2.18233 -0.00063 0.00014 -0.00482 -0.00457 -2.18690 D43 2.13555 0.00077 -0.00031 0.01337 0.01297 2.14853 D44 -1.01246 0.00075 -0.00032 0.01248 0.01207 -1.00039 D45 2.12264 0.00075 -0.00027 0.01251 0.01215 2.13480 D46 0.07283 -0.00009 0.00013 -0.00710 -0.00697 0.06586 D47 0.06341 -0.00008 0.00010 -0.00824 -0.00813 0.05528 D48 -3.07775 -0.00012 0.00016 -0.00784 -0.00769 -3.08544 D49 2.17191 0.00061 -0.00012 0.00417 0.00393 2.17584 D50 2.16249 0.00062 -0.00014 0.00302 0.00278 2.16526 D51 -0.97868 0.00058 -0.00009 0.00343 0.00322 -0.97546 D52 -2.13674 -0.00075 0.00031 -0.01410 -0.01370 -2.15044 D53 -2.14617 -0.00074 0.00029 -0.01525 -0.01485 -2.16102 D54 0.99586 -0.00078 0.00034 -0.01484 -0.01441 0.98145 Item Value Threshold Converged? Maximum Force 0.009465 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.052570 0.001800 NO RMS Displacement 0.013170 0.001200 NO Predicted change in Energy=-1.163552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102392 -0.454006 0.008875 2 6 0 -0.676413 -0.453019 0.009195 3 6 0 0.059414 0.708362 0.000521 4 6 0 -0.692230 1.903079 -0.009087 5 6 0 -2.090267 1.902045 -0.009381 6 6 0 -2.840083 0.706182 -0.000081 7 6 0 -2.182760 -1.976095 0.020550 8 6 0 -0.594551 -1.974200 0.020580 9 1 0 1.142424 0.718564 0.001148 10 1 0 -0.166552 2.856943 -0.016134 11 1 0 -2.617367 2.855118 -0.016657 12 1 0 -3.923096 0.714743 0.000105 13 1 0 -2.699695 -2.332120 0.927026 14 1 0 -0.078792 -2.334298 0.925776 15 1 0 -0.084228 -2.352028 -0.880647 16 1 0 -2.693932 -2.350782 -0.881737 17 16 0 -1.403185 -4.219279 0.094997 18 8 0 -2.676412 -4.864350 0.126686 19 8 0 -0.122375 -4.850077 0.102215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425980 0.000000 3 C 2.454500 1.374889 0.000000 4 C 2.746767 2.356222 1.411528 0.000000 5 C 2.356153 2.746936 2.458883 1.398038 0.000000 6 C 1.374883 2.454649 2.899498 2.458845 1.411524 7 C 1.524254 2.142189 3.497721 4.155785 3.879358 8 C 2.141194 1.523425 2.761198 3.878623 4.154918 9 H 3.450190 2.163524 1.083058 2.183835 3.442532 10 H 3.835425 3.349096 2.160495 1.089148 2.147686 11 H 3.349053 3.835589 3.431329 2.147694 1.089145 12 H 2.163565 3.450319 3.982515 3.442488 2.183813 13 H 2.174186 2.909830 4.208993 4.779449 4.379088 14 H 2.910526 2.176346 3.183234 4.382424 4.781961 15 H 2.909763 2.179160 3.187958 4.385798 4.783350 16 H 2.177353 2.909579 4.209234 4.781596 4.383144 17 S 3.830612 3.836701 5.140988 6.164378 6.160648 18 O 4.449102 4.844960 6.209329 7.053616 6.793098 19 O 4.822304 4.432801 5.562340 6.778070 7.033932 6 7 8 9 10 6 C 0.000000 7 C 2.761722 0.000000 8 C 3.496754 1.588210 0.000000 9 H 3.982527 4.280001 3.204441 0.000000 10 H 3.431297 5.236859 4.850204 2.507265 0.000000 11 H 2.160510 4.850865 5.235980 4.324489 2.450816 12 H 1.083046 3.204652 4.279024 5.065521 4.324455 13 H 3.179704 1.102576 2.319781 4.992575 5.850875 14 H 4.210280 2.318280 1.102296 3.415593 5.276730 15 H 4.209844 2.314588 1.102449 3.422101 5.280865 16 H 3.184918 1.102637 2.315899 4.991793 5.852975 17 S 5.131655 2.375953 2.387426 5.556188 7.184325 18 O 5.574377 2.932059 3.563476 6.765219 8.120231 19 O 6.186147 3.537177 2.915524 5.711365 7.708055 11 12 13 14 15 11 H 0.000000 12 H 2.507273 0.000000 13 H 5.273022 3.411637 0.000000 14 H 5.853425 4.993214 2.620904 0.000000 15 H 5.854711 4.991764 3.179426 1.806519 0.000000 16 H 5.277842 3.418469 1.808868 3.179045 2.609704 17 S 7.178704 5.541076 2.436099 2.448951 2.485589 18 O 7.721024 5.718087 2.655800 3.713130 3.747785 19 O 8.099947 6.739667 3.696349 2.647507 2.684719 16 17 18 19 16 H 0.000000 17 S 2.472108 0.000000 18 O 2.708366 1.427665 0.000000 19 O 3.718540 1.427736 2.554194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195503 -0.711203 0.012472 2 6 0 1.199955 0.714764 0.008340 3 6 0 2.363085 1.447724 -0.006379 4 6 0 3.555943 0.693144 -0.016824 5 6 0 3.551511 -0.704881 -0.012792 6 6 0 2.353859 -1.451747 0.001975 7 6 0 -0.326734 -0.787822 0.029105 8 6 0 -0.320974 0.800371 0.024816 9 1 0 2.375911 2.530700 -0.010075 10 1 0 4.511051 1.216469 -0.028781 11 1 0 4.503271 -1.234325 -0.021706 12 1 0 2.359778 -2.534774 0.004512 13 1 0 -0.700692 -1.306240 -0.869268 14 1 0 -0.696466 1.314655 -0.874948 15 1 0 -0.680854 1.313986 0.931503 16 1 0 -0.685941 -1.295702 0.939510 17 16 0 -2.569005 -0.002877 -0.006002 18 8 0 -3.217649 -1.274577 -0.022393 19 8 0 -3.196709 1.279472 -0.004982 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0107448 0.4721343 0.4103422 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 327.2966479389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000042 -0.000016 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) = 0.482056799365E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002347967 0.000535484 -0.000214811 2 6 -0.002365535 0.000462189 -0.000217937 3 6 -0.001173154 -0.006809478 0.000057932 4 6 -0.004837790 0.004039007 0.000004921 5 6 0.004837711 0.004052208 0.000006106 6 6 0.001200185 -0.006824214 0.000053880 7 6 -0.005868697 0.031006065 -0.000785062 8 6 0.005651230 0.029714106 -0.000706615 9 1 0.000796402 0.000500241 -0.000022063 10 1 0.000618183 0.000006233 -0.000013252 11 1 -0.000617697 0.000003548 -0.000012787 12 1 -0.000796876 0.000498710 -0.000021565 13 1 0.000288134 0.000665991 0.000437798 14 1 -0.000284054 0.000661741 0.000422411 15 1 -0.000644047 0.000296202 -0.000158368 16 1 0.000650156 0.000311900 -0.000165676 17 16 0.000303404 -0.071742659 0.001721678 18 8 0.002322231 0.006382442 -0.000207023 19 8 -0.002427754 0.006240281 -0.000179565 ------------------------------------------------------------------- Cartesian Forces: Max 0.071742659 RMS 0.011351584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030604963 RMS 0.004416598 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 4 5 6 DE= -1.46D-03 DEPred=-1.16D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4637D+00 3.1851D-01 Trust test= 1.25D+00 RLast= 1.06D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00588 0.01065 0.01207 Eigenvalues --- 0.01338 0.01700 0.01706 0.02085 0.02128 Eigenvalues --- 0.02132 0.02189 0.02223 0.02242 0.03705 Eigenvalues --- 0.04211 0.08075 0.14904 0.15040 0.15281 Eigenvalues --- 0.15777 0.16000 0.16000 0.16018 0.16115 Eigenvalues --- 0.22000 0.22812 0.23095 0.24620 0.24999 Eigenvalues --- 0.27413 0.33427 0.33589 0.33654 0.33794 Eigenvalues --- 0.33804 0.37100 0.37229 0.37230 0.37230 Eigenvalues --- 0.37401 0.39757 0.42155 0.42441 0.44675 Eigenvalues --- 0.46278 0.47719 0.50844 0.647471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14899554D-03 EMin= 2.30061401D-03 Quartic linear search produced a step of 0.38234. Iteration 1 RMS(Cart)= 0.01705034 RMS(Int)= 0.00059349 Iteration 2 RMS(Cart)= 0.00054135 RMS(Int)= 0.00017909 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017909 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69471 -0.00537 0.00661 -0.00201 0.00456 2.69927 R2 2.59815 -0.00267 -0.00642 -0.01916 -0.02560 2.57255 R3 2.88042 -0.00196 0.00176 0.00608 0.00784 2.88826 R4 2.59816 -0.00263 -0.00638 -0.01905 -0.02546 2.57270 R5 2.87886 -0.00175 0.00170 0.00559 0.00728 2.88614 R6 2.66740 0.00396 0.00246 0.01623 0.01872 2.68612 R7 2.04668 0.00080 0.00029 0.00257 0.00286 2.04955 R8 2.64191 -0.00324 -0.00631 -0.01758 -0.02384 2.61806 R9 2.05819 0.00030 0.00113 0.00263 0.00376 2.06195 R10 2.66739 0.00395 0.00248 0.01628 0.01878 2.68618 R11 2.05818 0.00030 0.00112 0.00262 0.00375 2.06193 R12 2.04666 0.00080 0.00028 0.00256 0.00285 2.04951 R13 2.08357 0.00001 0.00211 0.00611 0.00822 2.09179 R14 2.08368 -0.00027 0.00220 0.00544 0.00763 2.09132 R15 4.48990 0.03060 0.00000 0.00000 0.00000 4.48990 R16 2.08304 0.00000 0.00210 0.00606 0.00817 2.09120 R17 2.08333 -0.00027 0.00222 0.00548 0.00771 2.09103 R18 4.51158 0.02946 0.00000 0.00000 0.00000 4.51158 R19 2.69790 -0.00496 -0.00518 -0.02504 -0.03021 2.66768 R20 2.69803 -0.00494 -0.00517 -0.02497 -0.03013 2.66790 A1 2.13645 0.00062 -0.00242 -0.00172 -0.00418 2.13227 A2 1.62424 -0.00027 0.00122 -0.01755 -0.01636 1.60787 A3 2.52250 -0.00035 0.00120 0.01926 0.02054 2.54304 A4 2.13622 0.00053 -0.00249 -0.00175 -0.00429 2.13193 A5 1.62387 -0.00003 0.00142 -0.01724 -0.01586 1.60801 A6 2.52310 -0.00050 0.00107 0.01900 0.02014 2.54324 A7 2.01530 0.00092 0.00411 0.00834 0.01244 2.02774 A8 2.14494 0.00004 -0.00203 0.00007 -0.00195 2.14299 A9 2.12294 -0.00096 -0.00208 -0.00841 -0.01049 2.11245 A10 2.13161 -0.00147 -0.00164 -0.00661 -0.00819 2.12342 A11 2.07636 0.00018 0.00171 0.00086 0.00255 2.07891 A12 2.07521 0.00129 -0.00007 0.00575 0.00564 2.08086 A13 2.13156 -0.00148 -0.00164 -0.00659 -0.00818 2.12339 A14 2.07523 0.00130 -0.00008 0.00573 0.00562 2.08085 A15 2.07639 0.00019 0.00172 0.00086 0.00255 2.07895 A16 2.01522 0.00089 0.00408 0.00833 0.01240 2.02762 A17 2.14504 0.00006 -0.00203 0.00005 -0.00197 2.14307 A18 2.12292 -0.00095 -0.00205 -0.00838 -0.01043 2.11249 A19 1.93207 -0.00110 -0.00488 -0.02059 -0.02607 1.90600 A20 1.93639 -0.00085 -0.00253 -0.01605 -0.01876 1.91763 A21 2.75373 0.00312 -0.00292 0.02999 0.02708 2.78080 A22 1.92376 0.00050 -0.00293 -0.00548 -0.00905 1.91471 A23 1.39308 -0.00039 0.00799 0.01345 0.02135 1.41443 A24 1.42723 -0.00100 0.00507 -0.00179 0.00342 1.43066 A25 1.93636 -0.00115 -0.00481 -0.02028 -0.02570 1.91066 A26 1.94011 -0.00091 -0.00251 -0.01576 -0.01845 1.92166 A27 2.74150 0.00344 -0.00299 0.02957 0.02657 2.76807 A28 1.92065 0.00049 -0.00328 -0.00652 -0.01046 1.91019 A29 1.39558 -0.00051 0.00805 0.01364 0.02161 1.41720 A30 1.43032 -0.00112 0.00522 -0.00162 0.00374 1.43406 A31 0.67984 -0.00624 0.00339 -0.02390 -0.02060 0.65924 A32 1.70587 -0.00005 -0.01042 -0.02719 -0.03756 1.66831 A33 2.36261 -0.00613 -0.00679 -0.04979 -0.05661 2.30600 A34 2.38569 -0.00629 -0.00703 -0.05109 -0.05817 2.32752 A35 1.68281 0.00010 -0.01017 -0.02587 -0.03600 1.64681 A36 2.21468 0.00619 0.01720 0.07697 0.09417 2.30885 D1 -0.00004 -0.00001 0.00005 0.00004 0.00008 0.00004 D2 -3.14149 0.00003 -0.00069 -0.00228 -0.00294 3.13875 D3 -3.14152 -0.00005 0.00071 0.00227 0.00294 -3.13859 D4 0.00021 -0.00001 -0.00003 -0.00005 -0.00009 0.00012 D5 0.00033 -0.00003 0.00025 0.00045 0.00073 0.00106 D6 -3.14104 -0.00003 0.00033 0.00059 0.00095 -3.14009 D7 -3.14145 0.00004 -0.00088 -0.00339 -0.00433 3.13740 D8 0.00036 0.00004 -0.00080 -0.00325 -0.00412 -0.00376 D9 2.07344 0.00051 0.00347 0.01429 0.01717 2.09061 D10 -2.06812 -0.00021 -0.00562 -0.01822 -0.02362 -2.09175 D11 0.06351 0.00002 -0.00253 -0.01472 -0.01732 0.04619 D12 -1.06800 0.00045 0.00442 0.01754 0.02146 -1.04653 D13 1.07363 -0.00027 -0.00467 -0.01498 -0.01933 1.05430 D14 -3.07792 -0.00005 -0.00158 -0.01147 -0.01302 -3.09095 D15 -0.00027 0.00004 -0.00032 -0.00051 -0.00086 -0.00112 D16 3.14109 0.00003 -0.00044 -0.00070 -0.00117 3.13992 D17 3.14108 -0.00003 0.00095 0.00347 0.00450 -3.13760 D18 -0.00075 -0.00003 0.00083 0.00329 0.00419 0.00344 D19 -2.07297 -0.00057 -0.00355 -0.01500 -0.01796 -2.09093 D20 2.06696 0.00025 0.00602 0.01882 0.02461 2.09157 D21 -0.06222 -0.00002 0.00258 0.01458 0.01723 -0.04500 D22 1.06883 -0.00051 -0.00463 -0.01837 -0.02251 1.04633 D23 -1.07443 0.00031 0.00495 0.01545 0.02007 -1.05436 D24 3.07958 0.00003 0.00151 0.01120 0.01268 3.09226 D25 0.00028 -0.00003 0.00030 0.00050 0.00082 0.00110 D26 3.14147 0.00000 0.00014 0.00065 0.00079 -3.14092 D27 -3.14108 -0.00003 0.00042 0.00068 0.00113 -3.13995 D28 0.00011 0.00000 0.00026 0.00083 0.00110 0.00121 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14120 0.00003 -0.00013 0.00017 0.00002 3.14122 D31 -3.14119 -0.00003 0.00016 -0.00016 0.00002 -3.14117 D32 0.00001 0.00000 0.00003 0.00002 0.00005 0.00006 D33 -0.00031 0.00003 -0.00027 -0.00046 -0.00076 -0.00107 D34 3.14106 0.00004 -0.00035 -0.00060 -0.00097 3.14009 D35 -3.14150 0.00000 -0.00014 -0.00064 -0.00079 3.14089 D36 -0.00013 0.00000 -0.00022 -0.00078 -0.00101 -0.00114 D37 -0.06733 0.00006 0.00267 0.01582 0.01853 -0.04880 D38 3.06694 0.00003 0.00232 0.01551 0.01785 3.08480 D39 -0.08106 0.00008 0.00235 0.01465 0.01707 -0.06399 D40 -2.17317 0.00049 -0.00143 0.00188 0.00023 -2.17294 D41 0.96110 0.00046 -0.00178 0.00158 -0.00044 0.96066 D42 -2.18690 0.00050 -0.00175 0.00071 -0.00123 -2.18813 D43 2.14853 -0.00038 0.00496 0.01024 0.01519 2.16372 D44 -1.00039 -0.00041 0.00461 0.00993 0.01452 -0.98587 D45 2.13480 -0.00036 0.00465 0.00906 0.01373 2.14852 D46 0.06586 -0.00005 -0.00267 -0.01566 -0.01834 0.04752 D47 0.05528 -0.00002 -0.00311 -0.01556 -0.01871 0.03657 D48 -3.08544 -0.00010 -0.00294 -0.01695 -0.01994 -3.10538 D49 2.17584 -0.00050 0.00150 -0.00133 0.00040 2.17624 D50 2.16526 -0.00048 0.00106 -0.00123 0.00003 2.16530 D51 -0.97546 -0.00055 0.00123 -0.00262 -0.00119 -0.97665 D52 -2.15044 0.00040 -0.00524 -0.01077 -0.01598 -2.16642 D53 -2.16102 0.00043 -0.00568 -0.01068 -0.01635 -2.17737 D54 0.98145 0.00035 -0.00551 -0.01206 -0.01758 0.96387 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.091777 0.001800 NO RMS Displacement 0.017047 0.001200 NO Predicted change in Energy=-1.197740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103749 -0.460025 0.008516 2 6 0 -0.675359 -0.459075 0.008867 3 6 0 0.048350 0.694018 0.000085 4 6 0 -0.698703 1.903257 -0.010937 5 6 0 -2.084123 1.902211 -0.011297 6 6 0 -2.829331 0.691793 -0.000669 7 6 0 -2.159394 -1.987327 0.024967 8 6 0 -0.617531 -1.985173 0.025148 9 1 0 1.132846 0.706747 0.001785 10 1 0 -0.166694 2.855875 -0.018913 11 1 0 -2.617555 2.854019 -0.019602 12 1 0 -3.913827 0.702803 0.000342 13 1 0 -2.691763 -2.322519 0.935745 14 1 0 -0.085637 -2.324509 0.934292 15 1 0 -0.086259 -2.355229 -0.872188 16 1 0 -2.690520 -2.354113 -0.873981 17 16 0 -1.403045 -4.238792 0.088161 18 8 0 -2.691133 -4.815783 0.115364 19 8 0 -0.109068 -4.803395 0.088267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428391 0.000000 3 C 2.442010 1.361417 0.000000 4 C 2.749479 2.362531 1.421432 0.000000 5 C 2.362400 2.749672 2.450979 1.385420 0.000000 6 C 1.361337 2.442168 2.877682 2.450985 1.421464 7 C 1.528404 2.130298 3.473378 4.155905 3.890435 8 C 2.129600 1.527279 2.760813 3.889444 4.154994 9 H 3.440487 2.151464 1.084573 2.187778 3.431938 10 H 3.840329 3.353865 2.172610 1.091137 2.141511 11 H 3.353756 3.840512 3.431187 2.141499 1.091127 12 H 2.151422 3.440597 3.962186 3.431944 2.187814 13 H 2.162036 2.897829 4.181289 4.767146 4.372009 14 H 2.899334 2.164261 3.162625 4.375307 4.770036 15 H 2.904773 2.172256 3.174411 4.387658 4.781045 16 H 2.170408 2.903698 4.190048 4.778847 4.385001 17 S 3.844010 3.849944 5.142656 6.183096 6.179456 18 O 4.396484 4.801624 6.154345 7.009367 6.746551 19 O 4.780165 4.381792 5.500372 6.733252 6.991130 6 7 8 9 10 6 C 0.000000 7 C 2.761730 0.000000 8 C 3.472589 1.541865 0.000000 9 H 3.962206 4.254106 3.211043 0.000000 10 H 3.431213 5.237307 4.862195 2.511570 0.000000 11 H 2.172655 4.863181 5.236400 4.321660 2.450862 12 H 1.084552 3.211765 4.253398 5.046675 4.321701 13 H 3.159410 1.106927 2.290290 4.967532 5.839788 14 H 4.183310 2.289330 1.106618 3.397468 5.267974 15 H 4.191459 2.288696 1.106527 3.409655 5.281113 16 H 3.171669 1.106677 2.289505 4.975335 5.851907 17 S 5.133502 2.375953 2.387426 5.558467 7.202384 18 O 5.510532 2.879425 3.510032 6.718189 8.077448 19 O 6.132277 3.483975 2.864418 5.649026 7.660236 11 12 13 14 15 11 H 0.000000 12 H 2.511663 0.000000 13 H 5.264480 3.394259 0.000000 14 H 5.842746 4.969096 2.606127 0.000000 15 H 5.854113 4.976258 3.171489 1.806741 0.000000 16 H 5.278251 3.406707 1.810003 3.171142 2.604262 17 S 7.196848 5.543563 2.459938 2.473050 2.490784 18 O 7.671343 5.653583 2.624765 3.696714 3.716848 19 O 8.058544 6.693439 3.680119 2.619385 2.629925 16 17 18 19 16 H 0.000000 17 S 2.476959 0.000000 18 O 2.653041 1.411677 0.000000 19 O 3.686299 1.411791 2.582237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188728 -0.712428 0.011817 2 6 0 1.193155 0.715949 0.007225 3 6 0 2.347991 1.436808 -0.005845 4 6 0 3.555417 0.686783 -0.013284 5 6 0 3.550998 -0.698623 -0.008808 6 6 0 2.338762 -1.440844 0.003459 7 6 0 -0.338762 -0.764319 0.021640 8 6 0 -0.332852 0.777527 0.016861 9 1 0 2.363335 2.521259 -0.010971 10 1 0 4.509327 1.216440 -0.023166 11 1 0 4.501506 -1.234396 -0.015196 12 1 0 2.347108 -2.525362 0.005469 13 1 0 -0.690778 -1.298506 -0.881697 14 1 0 -0.686387 1.307610 -0.887920 15 1 0 -0.686213 1.312333 0.918815 16 1 0 -0.691417 -1.291907 0.928294 17 16 0 -2.589128 -0.002556 -0.005298 18 8 0 -3.169640 -1.289278 -0.018825 19 8 0 -3.150493 1.292817 0.000418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0253046 0.4758897 0.4134392 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 328.1997253000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000068 -0.000024 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) = 0.466978683914E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004445689 -0.004832666 -0.000343262 2 6 -0.004364432 -0.004702770 -0.000319131 3 6 0.006594870 0.003116261 -0.000039553 4 6 0.002583223 0.001783986 0.000003350 5 6 -0.002594748 0.001775246 -0.000004298 6 6 -0.006599456 0.003141291 -0.000052079 7 6 -0.029310450 0.032367378 -0.000445012 8 6 0.029191087 0.031037143 -0.000387846 9 1 0.000642400 0.001026526 -0.000048738 10 1 0.000819701 -0.001497237 0.000009439 11 1 -0.000821347 -0.001500308 0.000011462 12 1 -0.000650652 0.001032909 -0.000042172 13 1 0.001036558 -0.000915896 -0.000453539 14 1 -0.001083511 -0.000882402 -0.000410425 15 1 -0.001364491 -0.000471077 0.000558214 16 1 0.001311601 -0.000485225 0.000595524 17 16 0.000239812 -0.058233803 0.001342255 18 8 -0.005888026 -0.000860848 0.000086214 19 8 0.005812172 -0.000898506 -0.000060404 ------------------------------------------------------------------- Cartesian Forces: Max 0.058233803 RMS 0.011404972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034248916 RMS 0.005413232 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 4 5 6 7 DE= -1.51D-04 DEPred=-1.20D-03 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.95D-01 DXMaxT set to 8.70D-01 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00590 0.01031 0.01122 Eigenvalues --- 0.01291 0.01701 0.01704 0.02085 0.02127 Eigenvalues --- 0.02133 0.02190 0.02224 0.02242 0.04332 Eigenvalues --- 0.04488 0.06492 0.15068 0.15185 0.15394 Eigenvalues --- 0.15776 0.16000 0.16000 0.16034 0.16721 Eigenvalues --- 0.22000 0.23033 0.23197 0.24611 0.25000 Eigenvalues --- 0.31463 0.33404 0.33654 0.33655 0.33804 Eigenvalues --- 0.33838 0.37224 0.37230 0.37230 0.37325 Eigenvalues --- 0.37693 0.39757 0.41958 0.42096 0.44065 Eigenvalues --- 0.46380 0.47711 0.56253 0.708421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05361768D-04 EMin= 2.30045492D-03 Quartic linear search produced a step of -0.46187. Iteration 1 RMS(Cart)= 0.00785284 RMS(Int)= 0.00012480 Iteration 2 RMS(Cart)= 0.00009394 RMS(Int)= 0.00006739 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006739 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69927 0.01135 -0.00210 0.01175 0.00966 2.70892 R2 2.57255 0.00676 0.01182 -0.00416 0.00768 2.58023 R3 2.88826 -0.00012 -0.00362 0.00047 -0.00315 2.88512 R4 2.57270 0.00674 0.01176 -0.00413 0.00764 2.58034 R5 2.88614 0.00022 -0.00336 0.00029 -0.00307 2.88307 R6 2.68612 0.00110 -0.00864 0.01223 0.00358 2.68970 R7 2.04955 0.00065 -0.00132 0.00346 0.00213 2.05168 R8 2.61806 0.00503 0.01101 -0.00543 0.00556 2.62362 R9 2.06195 -0.00091 -0.00174 0.00046 -0.00127 2.06067 R10 2.68618 0.00107 -0.00868 0.01225 0.00356 2.68974 R11 2.06193 -0.00091 -0.00173 0.00045 -0.00128 2.06066 R12 2.04951 0.00066 -0.00131 0.00346 0.00215 2.05165 R13 2.09179 -0.00059 -0.00380 0.00154 -0.00226 2.08953 R14 2.09132 -0.00095 -0.00353 0.00046 -0.00307 2.08825 R15 4.48990 0.03425 0.00000 0.00000 0.00000 4.48990 R16 2.09120 -0.00059 -0.00377 0.00152 -0.00225 2.08896 R17 2.09103 -0.00095 -0.00356 0.00049 -0.00307 2.08797 R18 4.51158 0.03336 0.00000 0.00000 0.00000 4.51158 R19 2.66768 0.00573 0.01395 -0.00225 0.01171 2.67939 R20 2.66790 0.00569 0.01392 -0.00226 0.01166 2.67955 A1 2.13227 -0.00116 0.00193 -0.00207 -0.00012 2.13215 A2 1.60787 0.00691 0.00756 0.00306 0.01064 1.61851 A3 2.54304 -0.00575 -0.00949 -0.00100 -0.01051 2.53252 A4 2.13193 -0.00125 0.00198 -0.00204 -0.00004 2.13189 A5 1.60801 0.00711 0.00733 0.00319 0.01053 1.61854 A6 2.54324 -0.00587 -0.00930 -0.00115 -0.01049 2.53276 A7 2.02774 -0.00033 -0.00575 0.00403 -0.00171 2.02603 A8 2.14299 0.00121 0.00090 0.00481 0.00571 2.14870 A9 2.11245 -0.00088 0.00484 -0.00884 -0.00400 2.10845 A10 2.12342 0.00156 0.00378 -0.00198 0.00178 2.12520 A11 2.07891 -0.00227 -0.00118 -0.00653 -0.00769 2.07121 A12 2.08086 0.00071 -0.00261 0.00851 0.00592 2.08677 A13 2.12339 0.00155 0.00378 -0.00197 0.00178 2.12517 A14 2.08085 0.00072 -0.00260 0.00852 0.00593 2.08678 A15 2.07895 -0.00227 -0.00118 -0.00655 -0.00771 2.07123 A16 2.02762 -0.00036 -0.00573 0.00404 -0.00168 2.02594 A17 2.14307 0.00123 0.00091 0.00482 0.00573 2.14880 A18 2.11249 -0.00087 0.00482 -0.00886 -0.00404 2.10845 A19 1.90600 0.00337 0.01204 -0.00131 0.01098 1.91698 A20 1.91763 0.00351 0.00866 -0.00089 0.00764 1.92527 A21 2.78080 -0.01074 -0.01251 -0.00644 -0.01896 2.76185 A22 1.91471 -0.00023 0.00418 0.00588 0.01019 1.92490 A23 1.41443 0.00189 -0.00986 0.00879 -0.00098 1.41345 A24 1.43066 0.00248 -0.00158 -0.00087 -0.00262 1.42804 A25 1.91066 0.00326 0.01187 -0.00120 0.01093 1.92160 A26 1.92166 0.00340 0.00852 -0.00095 0.00744 1.92909 A27 2.76807 -0.01034 -0.01227 -0.00630 -0.01858 2.74948 A28 1.91019 -0.00020 0.00483 0.00566 0.01062 1.92081 A29 1.41720 0.00182 -0.00998 0.00884 -0.00105 1.41614 A30 1.43406 0.00236 -0.00173 -0.00108 -0.00297 1.43109 A31 0.65924 0.00703 0.00952 0.00700 0.01656 0.67580 A32 1.66831 -0.00464 0.01735 -0.03030 -0.01297 1.65534 A33 2.30600 0.00255 0.02615 -0.02206 0.00411 2.31011 A34 2.32752 0.00240 0.02687 -0.02332 0.00357 2.33109 A35 1.64681 -0.00448 0.01663 -0.02903 -0.01243 1.63438 A36 2.30885 0.00208 -0.04349 0.05235 0.00886 2.31771 D1 0.00004 -0.00001 -0.00004 -0.00014 -0.00018 -0.00013 D2 3.13875 -0.00006 0.00136 -0.00101 0.00036 3.13911 D3 -3.13859 0.00002 -0.00136 0.00087 -0.00048 -3.13906 D4 0.00012 -0.00002 0.00004 0.00001 0.00006 0.00018 D5 0.00106 0.00001 -0.00034 -0.00022 -0.00058 0.00049 D6 -3.14009 -0.00001 -0.00044 -0.00035 -0.00081 -3.14090 D7 3.13740 -0.00001 0.00200 -0.00201 0.00003 3.13743 D8 -0.00376 -0.00003 0.00190 -0.00214 -0.00020 -0.00396 D9 2.09061 -0.00203 -0.00793 -0.00135 -0.00909 2.08152 D10 -2.09175 0.00195 0.01091 0.00450 0.01542 -2.07633 D11 0.04619 -0.00017 0.00800 -0.01522 -0.00716 0.03903 D12 -1.04653 -0.00201 -0.00991 0.00017 -0.00960 -1.05614 D13 1.05430 0.00197 0.00893 0.00602 0.01490 1.06920 D14 -3.09095 -0.00015 0.00602 -0.01370 -0.00768 -3.09862 D15 -0.00112 0.00001 0.00040 0.00040 0.00081 -0.00031 D16 3.13992 0.00002 0.00054 0.00055 0.00111 3.14103 D17 -3.13760 0.00004 -0.00208 0.00193 -0.00020 -3.13780 D18 0.00344 0.00005 -0.00194 0.00207 0.00009 0.00353 D19 -2.09093 0.00201 0.00830 0.00047 0.00857 -2.08236 D20 2.09157 -0.00192 -0.01137 -0.00516 -0.01654 2.07503 D21 -0.04500 0.00016 -0.00796 0.01459 0.00657 -0.03842 D22 1.04633 0.00198 0.01040 -0.00083 0.00943 1.05576 D23 -1.05436 -0.00195 -0.00927 -0.00646 -0.01568 -1.07004 D24 3.09226 0.00013 -0.00586 0.01329 0.00744 3.09969 D25 0.00110 0.00000 -0.00038 -0.00032 -0.00071 0.00039 D26 -3.14092 0.00000 -0.00037 0.00040 0.00003 -3.14089 D27 -3.13995 -0.00001 -0.00052 -0.00046 -0.00100 -3.14096 D28 0.00121 0.00000 -0.00051 0.00025 -0.00027 0.00095 D29 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 D30 3.14122 0.00000 -0.00001 0.00068 0.00068 -3.14128 D31 -3.14117 -0.00001 -0.00001 -0.00075 -0.00077 3.14125 D32 0.00006 0.00000 -0.00002 -0.00004 -0.00006 0.00000 D33 -0.00107 0.00000 0.00035 0.00030 0.00067 -0.00040 D34 3.14009 0.00002 0.00045 0.00044 0.00090 3.14099 D35 3.14089 -0.00001 0.00037 -0.00041 -0.00004 3.14085 D36 -0.00114 0.00001 0.00046 -0.00027 0.00020 -0.00094 D37 -0.04880 0.00015 -0.00856 0.01598 0.00739 -0.04141 D38 3.08480 0.00014 -0.00825 0.01318 0.00493 3.08972 D39 -0.06399 0.00011 -0.00788 0.01191 0.00399 -0.06001 D40 -2.17294 -0.00069 -0.00011 0.00297 0.00296 -2.16998 D41 0.96066 -0.00069 0.00020 0.00017 0.00049 0.96115 D42 -2.18813 -0.00073 0.00057 -0.00110 -0.00045 -2.18858 D43 2.16372 0.00051 -0.00702 -0.00142 -0.00840 2.15532 D44 -0.98587 0.00050 -0.00671 -0.00422 -0.01086 -0.99674 D45 2.14852 0.00047 -0.00634 -0.00549 -0.01180 2.13672 D46 0.04752 -0.00011 0.00847 -0.01540 -0.00692 0.04060 D47 0.03657 -0.00015 0.00864 -0.01902 -0.01036 0.02621 D48 -3.10538 -0.00011 0.00921 -0.01863 -0.00939 -3.11477 D49 2.17624 0.00067 -0.00019 -0.00225 -0.00254 2.17370 D50 2.16530 0.00063 -0.00002 -0.00587 -0.00598 2.15931 D51 -0.97665 0.00067 0.00055 -0.00548 -0.00501 -0.98166 D52 -2.16642 -0.00044 0.00738 0.00200 0.00932 -2.15710 D53 -2.17737 -0.00048 0.00755 -0.00162 0.00588 -2.17149 D54 0.96387 -0.00044 0.00812 -0.00123 0.00685 0.97072 Item Value Threshold Converged? Maximum Force 0.010319 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.035318 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-8.423575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106300 -0.463413 0.009556 2 6 0 -0.672800 -0.462431 0.010449 3 6 0 0.052987 0.694122 0.000637 4 6 0 -0.697208 1.903638 -0.010971 5 6 0 -2.085569 1.902592 -0.011741 6 6 0 -2.833929 0.691904 -0.001004 7 6 0 -2.178083 -1.988364 0.026906 8 6 0 -0.598953 -1.986200 0.027602 9 1 0 1.138521 0.713129 0.001665 10 1 0 -0.159900 2.852496 -0.019742 11 1 0 -2.624301 2.850624 -0.021104 12 1 0 -3.919478 0.709245 -0.001212 13 1 0 -2.704155 -2.328864 0.937922 14 1 0 -0.073535 -2.330847 0.937067 15 1 0 -0.080292 -2.359159 -0.873899 16 1 0 -2.696870 -2.358222 -0.875981 17 16 0 -1.402771 -4.233444 0.087373 18 8 0 -2.699106 -4.807032 0.116894 19 8 0 -0.100751 -4.794991 0.083534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433501 0.000000 3 C 2.449998 1.365459 0.000000 4 C 2.754795 2.366293 1.423326 0.000000 5 C 2.366191 2.754949 2.456415 1.388362 0.000000 6 C 1.365399 2.450123 2.886917 2.456416 1.423349 7 C 1.526738 2.143506 3.489139 4.164386 3.892247 8 C 2.142732 1.525653 2.758601 3.891270 4.163445 9 H 3.451548 2.159376 1.085702 2.188007 3.436533 10 H 3.845073 3.354508 2.168943 1.090462 2.147227 11 H 3.354416 3.845217 3.437855 2.147225 1.090452 12 H 2.159365 3.451649 3.972494 3.436524 2.188014 13 H 2.167764 2.910357 4.197473 4.779363 4.380608 14 H 2.911996 2.169957 3.169124 4.383903 4.782313 15 H 2.911882 2.175021 3.178853 4.392798 4.788212 16 H 2.173304 2.911467 4.200830 4.786475 4.390345 17 S 3.835902 3.841785 5.138839 6.178291 6.174704 18 O 4.385199 4.795081 6.152254 7.004074 6.738845 19 O 4.773916 4.370773 5.491892 6.725796 6.986143 6 7 8 9 10 6 C 0.000000 7 C 2.759484 0.000000 8 C 3.488292 1.579131 0.000000 9 H 3.972508 4.277682 3.210276 0.000000 10 H 3.437869 5.244918 4.858806 2.502648 0.000000 11 H 2.168967 4.859755 5.243975 4.327614 2.464403 12 H 1.085687 3.210972 4.276931 5.058002 4.327620 13 H 3.165986 1.105731 2.319046 4.989635 5.851226 14 H 4.199617 2.318364 1.105428 3.407322 5.271621 15 H 4.201602 2.312935 1.104904 3.419221 5.281787 16 H 3.176105 1.105052 2.314329 4.991361 5.858408 17 S 5.129823 2.375953 2.387426 5.561843 7.194912 18 O 5.501853 2.867831 3.517913 6.724050 8.070602 19 O 6.130533 3.492231 2.853181 5.646405 7.648414 11 12 13 14 15 11 H 0.000000 12 H 2.502675 0.000000 13 H 5.268131 3.404275 0.000000 14 H 5.854242 4.991373 2.630621 0.000000 15 H 5.860127 4.991597 3.188772 1.811200 0.000000 16 H 5.279030 3.416042 1.814155 3.189009 2.616579 17 S 7.189432 5.547238 2.458548 2.471583 2.487155 18 O 7.659265 5.650892 2.610638 3.701054 3.719132 19 O 8.051999 6.699737 3.686390 2.607924 2.617322 16 17 18 19 16 H 0.000000 17 S 2.473702 0.000000 18 O 2.642438 1.417872 0.000000 19 O 3.687594 1.417958 2.598598 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183507 -0.714998 0.011398 2 6 0 1.187923 0.718484 0.005563 3 6 0 2.346220 1.441448 -0.006704 4 6 0 3.553951 0.688319 -0.013002 5 6 0 3.549576 -0.700026 -0.007444 6 6 0 2.337083 -1.445432 0.004893 7 6 0 -0.341687 -0.783081 0.020120 8 6 0 -0.335735 0.796027 0.013962 9 1 0 2.367819 2.526922 -0.011784 10 1 0 4.504111 1.223313 -0.022146 11 1 0 4.496332 -1.241058 -0.012285 12 1 0 2.351813 -2.531013 0.008538 13 1 0 -0.698838 -1.311402 -0.883185 14 1 0 -0.694475 1.319203 -0.891336 15 1 0 -0.692119 1.318663 0.919862 16 1 0 -0.697443 -1.297887 0.930918 17 16 0 -2.585597 -0.002448 -0.004984 18 8 0 -3.162721 -1.297459 -0.020334 19 8 0 -3.143864 1.300957 0.003890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9889446 0.4770743 0.4136536 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 327.8466386843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000002 -0.000007 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) = 0.390226484870E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006646120 -0.002620979 -0.000194820 2 6 -0.006585243 -0.002520479 -0.000198435 3 6 0.002273846 0.001209693 -0.000014489 4 6 0.000481665 -0.000375072 -0.000033944 5 6 -0.000485393 -0.000380014 -0.000036820 6 6 -0.002277699 0.001222257 -0.000028645 7 6 -0.010607916 0.033293468 -0.000378810 8 6 0.010465794 0.031940567 -0.000398865 9 1 -0.000332689 0.000395150 -0.000017296 10 1 0.000144522 -0.000957909 0.000028343 11 1 -0.000145367 -0.000958144 0.000029170 12 1 0.000328194 0.000398949 -0.000015547 13 1 0.001553923 -0.000320974 -0.000874801 14 1 -0.001639019 -0.000300180 -0.000852816 15 1 -0.001389857 -0.000107233 0.000805568 16 1 0.001396007 -0.000118883 0.000835117 17 16 0.000243177 -0.061739556 0.001408553 18 8 0.000628005 0.001024154 -0.000023327 19 8 -0.000698070 0.000915185 -0.000038136 ------------------------------------------------------------------- Cartesian Forces: Max 0.061739556 RMS 0.010510617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031176428 RMS 0.004267872 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.68D-04 DEPred=-8.42D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 1.4637D+00 2.2818D-01 Trust test= 9.11D-01 RLast= 7.61D-02 DXMaxT set to 8.70D-01 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00577 0.01056 0.01166 Eigenvalues --- 0.01323 0.01700 0.01705 0.02086 0.02127 Eigenvalues --- 0.02134 0.02191 0.02225 0.02242 0.04291 Eigenvalues --- 0.04651 0.06798 0.14964 0.15083 0.15316 Eigenvalues --- 0.15370 0.16000 0.16000 0.16011 0.16454 Eigenvalues --- 0.22000 0.22929 0.23248 0.24613 0.24998 Eigenvalues --- 0.29657 0.33486 0.33654 0.33669 0.33804 Eigenvalues --- 0.33868 0.37167 0.37230 0.37230 0.37246 Eigenvalues --- 0.37437 0.39757 0.42118 0.43342 0.44632 Eigenvalues --- 0.46368 0.47713 0.55225 0.989761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78203594D-04 EMin= 2.30019750D-03 Quartic linear search produced a step of -0.05709. Iteration 1 RMS(Cart)= 0.00408259 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70892 -0.00442 -0.00055 -0.00706 -0.00761 2.70131 R2 2.58023 0.00129 -0.00044 0.00260 0.00216 2.58239 R3 2.88512 -0.00242 0.00018 -0.00390 -0.00372 2.88140 R4 2.58034 0.00128 -0.00044 0.00256 0.00212 2.58247 R5 2.88307 -0.00213 0.00018 -0.00381 -0.00364 2.87943 R6 2.68970 -0.00114 -0.00020 -0.00216 -0.00236 2.68734 R7 2.05168 -0.00033 -0.00012 -0.00081 -0.00093 2.05075 R8 2.62362 0.00060 -0.00032 0.00149 0.00117 2.62480 R9 2.06067 -0.00076 0.00007 -0.00196 -0.00189 2.05879 R10 2.68974 -0.00116 -0.00020 -0.00217 -0.00237 2.68737 R11 2.06066 -0.00076 0.00007 -0.00196 -0.00188 2.05877 R12 2.05165 -0.00032 -0.00012 -0.00080 -0.00092 2.05073 R13 2.08953 -0.00136 0.00013 -0.00254 -0.00241 2.08712 R14 2.08825 -0.00130 0.00018 -0.00239 -0.00221 2.08603 R15 4.48990 0.03118 0.00000 0.00000 0.00000 4.48990 R16 2.08896 -0.00139 0.00013 -0.00259 -0.00246 2.08649 R17 2.08797 -0.00127 0.00018 -0.00233 -0.00216 2.08581 R18 4.51158 0.03011 0.00000 0.00000 0.00000 4.51158 R19 2.67939 -0.00099 -0.00067 -0.00114 -0.00181 2.67758 R20 2.67955 -0.00100 -0.00067 -0.00117 -0.00184 2.67772 A1 2.13215 0.00078 0.00001 0.00227 0.00227 2.13442 A2 1.61851 0.00060 -0.00061 0.00154 0.00093 1.61943 A3 2.53252 -0.00137 0.00060 -0.00381 -0.00320 2.52932 A4 2.13189 0.00070 0.00000 0.00233 0.00233 2.13422 A5 1.61854 0.00076 -0.00060 0.00136 0.00075 1.61929 A6 2.53276 -0.00146 0.00060 -0.00369 -0.00309 2.52966 A7 2.02603 -0.00090 0.00010 -0.00374 -0.00364 2.02239 A8 2.14870 0.00086 -0.00033 0.00415 0.00382 2.15253 A9 2.10845 0.00004 0.00023 -0.00041 -0.00018 2.10827 A10 2.12520 0.00018 -0.00010 0.00142 0.00132 2.12652 A11 2.07121 -0.00071 0.00044 -0.00404 -0.00360 2.06761 A12 2.08677 0.00053 -0.00034 0.00262 0.00228 2.08905 A13 2.12517 0.00016 -0.00010 0.00143 0.00133 2.12650 A14 2.08678 0.00054 -0.00034 0.00263 0.00229 2.08907 A15 2.07123 -0.00070 0.00044 -0.00405 -0.00361 2.06762 A16 2.02594 -0.00092 0.00010 -0.00371 -0.00362 2.02232 A17 2.14880 0.00088 -0.00033 0.00415 0.00383 2.15263 A18 2.10845 0.00005 0.00023 -0.00044 -0.00021 2.10824 A19 1.91698 0.00052 -0.00063 0.00521 0.00458 1.92156 A20 1.92527 0.00023 -0.00044 0.00339 0.00296 1.92822 A21 2.76185 0.00164 0.00108 -0.00150 -0.00042 2.76143 A22 1.92490 0.00000 -0.00058 0.00441 0.00380 1.92870 A23 1.41345 -0.00144 0.00006 -0.00508 -0.00502 1.40844 A24 1.42804 -0.00126 0.00015 -0.00478 -0.00462 1.42342 A25 1.92160 0.00046 -0.00062 0.00496 0.00432 1.92592 A26 1.92909 0.00015 -0.00042 0.00354 0.00312 1.93222 A27 2.74948 0.00196 0.00106 -0.00139 -0.00034 2.74915 A28 1.92081 0.00003 -0.00061 0.00478 0.00414 1.92495 A29 1.41614 -0.00156 0.00006 -0.00551 -0.00545 1.41069 A30 1.43109 -0.00135 0.00017 -0.00460 -0.00442 1.42667 A31 0.67580 -0.00496 -0.00095 0.00021 -0.00074 0.67506 A32 1.65534 0.00198 0.00074 -0.00169 -0.00094 1.65440 A33 2.31011 -0.00282 -0.00023 -0.00094 -0.00118 2.30893 A34 2.33109 -0.00297 -0.00020 -0.00146 -0.00167 2.32942 A35 1.63438 0.00214 0.00071 -0.00113 -0.00042 1.63397 A36 2.31771 0.00084 -0.00051 0.00259 0.00208 2.31979 D1 -0.00013 0.00000 0.00001 0.00026 0.00027 0.00014 D2 3.13911 -0.00001 -0.00002 -0.00118 -0.00121 3.13790 D3 -3.13906 0.00000 0.00003 0.00153 0.00156 -3.13750 D4 0.00018 -0.00001 0.00000 0.00008 0.00008 0.00026 D5 0.00049 0.00001 0.00003 0.00081 0.00084 0.00132 D6 -3.14090 0.00000 0.00005 0.00059 0.00064 -3.14026 D7 3.13743 0.00001 0.00000 -0.00138 -0.00138 3.13605 D8 -0.00396 0.00000 0.00001 -0.00159 -0.00158 -0.00554 D9 2.08152 -0.00026 0.00052 -0.01027 -0.00976 2.07176 D10 -2.07633 0.00023 -0.00088 0.00090 0.00002 -2.07631 D11 0.03903 -0.00003 0.00041 -0.00723 -0.00683 0.03220 D12 -1.05614 -0.00027 0.00055 -0.00842 -0.00788 -1.06402 D13 1.06920 0.00023 -0.00085 0.00275 0.00190 1.07110 D14 -3.09862 -0.00003 0.00044 -0.00539 -0.00495 -3.10358 D15 -0.00031 -0.00001 -0.00005 -0.00115 -0.00120 -0.00151 D16 3.14103 0.00000 -0.00006 -0.00079 -0.00085 3.14018 D17 -3.13780 0.00000 0.00001 0.00135 0.00137 -3.13644 D18 0.00353 0.00001 -0.00001 0.00171 0.00171 0.00524 D19 -2.08236 0.00025 -0.00049 0.01159 0.01110 -2.07126 D20 2.07503 -0.00019 0.00094 -0.00008 0.00086 2.07590 D21 -0.03842 0.00001 -0.00038 0.00663 0.00625 -0.03217 D22 1.05576 0.00025 -0.00054 0.00947 0.00894 1.06470 D23 -1.07004 -0.00019 0.00090 -0.00219 -0.00130 -1.07134 D24 3.09969 0.00001 -0.00042 0.00451 0.00409 3.10378 D25 0.00039 0.00001 0.00004 0.00099 0.00103 0.00142 D26 -3.14089 -0.00001 0.00000 0.00000 0.00000 -3.14090 D27 -3.14096 0.00000 0.00006 0.00064 0.00069 -3.14026 D28 0.00095 -0.00001 0.00002 -0.00036 -0.00034 0.00061 D29 -0.00003 0.00000 0.00000 0.00006 0.00007 0.00003 D30 -3.14128 -0.00001 -0.00004 -0.00102 -0.00106 3.14084 D31 3.14125 0.00001 0.00004 0.00106 0.00111 -3.14083 D32 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D33 -0.00040 0.00000 -0.00004 -0.00096 -0.00100 -0.00140 D34 3.14099 0.00000 -0.00005 -0.00075 -0.00080 3.14019 D35 3.14085 0.00001 0.00000 0.00011 0.00011 3.14096 D36 -0.00094 0.00002 -0.00001 0.00032 0.00031 -0.00063 D37 -0.04141 0.00006 -0.00042 0.00756 0.00713 -0.03427 D38 3.08972 0.00005 -0.00028 0.00892 0.00863 3.09836 D39 -0.06001 0.00007 -0.00023 0.00490 0.00467 -0.05534 D40 -2.16998 0.00032 -0.00017 0.00832 0.00815 -2.16183 D41 0.96115 0.00031 -0.00003 0.00968 0.00965 0.97080 D42 -2.18858 0.00033 0.00003 0.00566 0.00569 -2.18289 D43 2.15532 -0.00028 0.00048 0.00153 0.00200 2.15732 D44 -0.99674 -0.00030 0.00062 0.00289 0.00350 -0.99324 D45 2.13672 -0.00028 0.00067 -0.00113 -0.00047 2.13625 D46 0.04060 -0.00005 0.00040 -0.00712 -0.00672 0.03387 D47 0.02621 -0.00003 0.00059 -0.00523 -0.00464 0.02157 D48 -3.11477 -0.00008 0.00054 -0.00910 -0.00857 -3.12333 D49 2.17370 -0.00036 0.00015 -0.00964 -0.00950 2.16421 D50 2.15931 -0.00034 0.00034 -0.00775 -0.00741 2.15190 D51 -0.98166 -0.00039 0.00029 -0.01162 -0.01134 -0.99300 D52 -2.15710 0.00030 -0.00053 -0.00248 -0.00300 -2.16010 D53 -2.17149 0.00033 -0.00034 -0.00059 -0.00092 -2.17241 D54 0.97072 0.00027 -0.00039 -0.00446 -0.00484 0.96588 Item Value Threshold Converged? Maximum Force 0.005660 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.021986 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-9.392270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104201 -0.463064 0.009044 2 6 0 -0.674729 -0.461995 0.009760 3 6 0 0.054279 0.693862 0.000240 4 6 0 -0.696910 1.901280 -0.012400 5 6 0 -2.085892 1.900168 -0.013191 6 6 0 -2.835139 0.691517 -0.001366 7 6 0 -2.177204 -1.985963 0.028269 8 6 0 -0.599735 -1.983760 0.028649 9 1 0 1.139291 0.714550 0.001898 10 1 0 -0.157979 2.848070 -0.020968 11 1 0 -2.626341 2.846077 -0.022357 12 1 0 -3.920174 0.710475 -0.000876 13 1 0 -2.693406 -2.329657 0.942179 14 1 0 -0.085169 -2.331475 0.941560 15 1 0 -0.081071 -2.360152 -0.870022 16 1 0 -2.695436 -2.359170 -0.872124 17 16 0 -1.402668 -4.231397 0.085455 18 8 0 -2.698883 -4.803022 0.112258 19 8 0 -0.101126 -4.791561 0.077945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429472 0.000000 3 C 2.448999 1.366583 0.000000 4 C 2.751554 2.363483 1.422077 0.000000 5 C 2.363407 2.751676 2.456764 1.388983 0.000000 6 C 1.366541 2.449098 2.889420 2.456760 1.422093 7 C 1.524769 2.140152 3.487372 4.159757 3.887424 8 C 2.139234 1.523729 2.756483 3.886472 4.158763 9 H 3.450662 2.162173 1.085210 2.186359 3.436237 10 H 3.840871 3.350299 2.164744 1.089464 2.148355 11 H 3.350228 3.840984 3.437770 2.148359 1.089455 12 H 2.162186 3.450755 3.974489 3.436217 2.186347 13 H 2.168426 2.903898 4.192695 4.774730 4.378724 14 H 2.904657 2.170435 3.171465 4.381835 4.777158 15 H 2.909426 2.174729 3.178471 4.390282 4.785791 16 H 2.172839 2.908650 4.200351 4.783792 4.387626 17 S 3.833839 3.839794 5.136938 6.173929 6.170301 18 O 4.381728 4.790848 6.148837 6.997936 6.732329 19 O 4.770005 4.367930 5.488174 6.719914 6.980461 6 7 8 9 10 6 C 0.000000 7 C 2.757291 0.000000 8 C 3.486408 1.577471 0.000000 9 H 3.974498 4.276986 3.210265 0.000000 10 H 3.437774 5.239043 4.852236 2.497066 0.000000 11 H 2.164755 4.853132 5.238039 4.327121 2.468364 12 H 1.085201 3.210852 4.276107 5.059468 4.327104 13 H 3.168257 1.104455 2.310334 4.984064 5.845075 14 H 4.194034 2.308699 1.104124 3.414753 5.268724 15 H 4.201445 2.311000 1.103763 3.421012 5.277536 16 H 3.175598 1.103881 2.311772 4.991673 5.854784 17 S 5.127826 2.375953 2.387426 5.561559 7.188841 18 O 5.497403 2.866187 3.515915 6.722155 8.063074 19 O 6.127419 3.490552 2.852155 5.644616 7.640483 11 12 13 14 15 11 H 0.000000 12 H 2.497051 0.000000 13 H 5.265268 3.411262 0.000000 14 H 5.847541 4.984868 2.608238 0.000000 15 H 5.856770 4.992282 3.179513 1.811814 0.000000 16 H 5.274606 3.417861 1.814544 3.178633 2.614366 17 S 7.183289 5.546836 2.452876 2.465446 2.482159 18 O 7.650628 5.648274 2.608896 3.691584 3.712874 19 O 8.044892 6.698040 3.678015 2.607319 2.609750 16 17 18 19 16 H 0.000000 17 S 2.468490 0.000000 18 O 2.634660 1.416915 0.000000 19 O 3.680979 1.416987 2.598009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182894 -0.712919 0.011222 2 6 0 1.187389 0.716535 0.005364 3 6 0 2.344995 1.442723 -0.006834 4 6 0 3.550647 0.688611 -0.011459 5 6 0 3.546208 -0.700352 -0.005671 6 6 0 2.335729 -1.446657 0.005168 7 6 0 -0.340285 -0.782237 0.017431 8 6 0 -0.334296 0.795211 0.011360 9 1 0 2.368262 2.527668 -0.012723 10 1 0 4.498742 1.225235 -0.020472 11 1 0 4.490837 -1.243094 -0.010203 12 1 0 2.352067 -2.531730 0.008254 13 1 0 -0.700285 -1.300827 -0.888817 14 1 0 -0.695821 1.307392 -0.897518 15 1 0 -0.694527 1.317983 0.914264 16 1 0 -0.699797 -1.296353 0.925721 17 16 0 -2.584489 -0.002379 -0.005412 18 8 0 -3.159595 -1.297270 -0.018116 19 8 0 -3.141321 1.300557 0.006691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9903288 0.4777999 0.4142239 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 328.0054689500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000003 -0.000005 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) = 0.377461943816E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003087887 -0.001463395 -0.000080253 2 6 -0.003057534 -0.001410141 -0.000071991 3 6 0.001484368 0.000798976 -0.000103204 4 6 0.000532508 -0.000094019 0.000028729 5 6 -0.000534097 -0.000097648 0.000028969 6 6 -0.001487646 0.000801420 -0.000095832 7 6 -0.010879634 0.031957942 -0.000477093 8 6 0.010721010 0.030579084 -0.000319057 9 1 -0.000200659 0.000087636 -0.000015313 10 1 0.000052085 -0.000217345 -0.000008105 11 1 -0.000052541 -0.000216990 -0.000009643 12 1 0.000199181 0.000088609 -0.000014481 13 1 0.000436425 -0.000101512 -0.000455265 14 1 -0.000416138 -0.000087383 -0.000434533 15 1 -0.000843220 -0.000078538 0.000397231 16 1 0.000785108 -0.000088660 0.000400561 17 16 0.000232141 -0.061653093 0.001296008 18 8 -0.000134747 0.000647533 -0.000015243 19 8 0.000075504 0.000547524 -0.000051484 ------------------------------------------------------------------- Cartesian Forces: Max 0.061653093 RMS 0.010281625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031955528 RMS 0.004281522 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.28D-04 DEPred=-9.39D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 1.4637D+00 1.2676D-01 Trust test= 1.36D+00 RLast= 4.23D-02 DXMaxT set to 8.70D-01 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00640 0.01058 0.01136 Eigenvalues --- 0.01325 0.01698 0.01706 0.02087 0.02127 Eigenvalues --- 0.02134 0.02191 0.02225 0.02243 0.04255 Eigenvalues --- 0.04443 0.06478 0.13520 0.14959 0.15294 Eigenvalues --- 0.15316 0.16000 0.16000 0.16000 0.16776 Eigenvalues --- 0.20857 0.22000 0.23251 0.24613 0.24988 Eigenvalues --- 0.28074 0.33478 0.33589 0.33654 0.33804 Eigenvalues --- 0.33951 0.36845 0.37230 0.37230 0.37276 Eigenvalues --- 0.37596 0.39757 0.41593 0.42124 0.44598 Eigenvalues --- 0.47077 0.47716 0.55270 0.855841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.98827764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59572 -0.59572 Iteration 1 RMS(Cart)= 0.00631334 RMS(Int)= 0.00004694 Iteration 2 RMS(Cart)= 0.00004419 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70131 -0.00099 -0.00454 -0.00237 -0.00691 2.69441 R2 2.58239 0.00115 0.00129 0.00178 0.00307 2.58546 R3 2.88140 -0.00097 -0.00222 -0.00120 -0.00341 2.87798 R4 2.58247 0.00116 0.00127 0.00178 0.00304 2.58551 R5 2.87943 -0.00067 -0.00217 -0.00113 -0.00329 2.87614 R6 2.68734 -0.00024 -0.00141 0.00085 -0.00055 2.68678 R7 2.05075 -0.00020 -0.00055 -0.00064 -0.00119 2.04956 R8 2.62480 0.00063 0.00070 0.00103 0.00173 2.62653 R9 2.05879 -0.00016 -0.00112 -0.00014 -0.00126 2.05753 R10 2.68737 -0.00025 -0.00141 0.00085 -0.00057 2.68680 R11 2.05877 -0.00016 -0.00112 -0.00013 -0.00126 2.05752 R12 2.05073 -0.00020 -0.00055 -0.00063 -0.00118 2.04955 R13 2.08712 -0.00055 -0.00144 -0.00089 -0.00233 2.08479 R14 2.08603 -0.00067 -0.00132 -0.00146 -0.00278 2.08325 R15 4.48990 0.03196 0.00000 0.00000 0.00000 4.48990 R16 2.08649 -0.00053 -0.00147 -0.00077 -0.00224 2.08425 R17 2.08581 -0.00069 -0.00128 -0.00159 -0.00288 2.08293 R18 4.51158 0.03088 0.00000 0.00000 0.00000 4.51158 R19 2.67758 -0.00014 -0.00108 -0.00084 -0.00192 2.67566 R20 2.67772 -0.00015 -0.00109 -0.00087 -0.00197 2.67575 A1 2.13442 0.00017 0.00135 0.00104 0.00239 2.13681 A2 1.61943 0.00114 0.00055 0.00057 0.00112 1.62055 A3 2.52932 -0.00132 -0.00191 -0.00158 -0.00350 2.52582 A4 2.13422 0.00008 0.00139 0.00106 0.00245 2.13667 A5 1.61929 0.00135 0.00045 0.00047 0.00092 1.62021 A6 2.52966 -0.00143 -0.00184 -0.00150 -0.00335 2.52631 A7 2.02239 -0.00020 -0.00217 -0.00153 -0.00370 2.01870 A8 2.15253 0.00020 0.00228 0.00157 0.00384 2.15637 A9 2.10827 0.00001 -0.00011 -0.00003 -0.00014 2.10812 A10 2.12652 0.00010 0.00079 0.00048 0.00126 2.12779 A11 2.06761 -0.00021 -0.00215 -0.00123 -0.00338 2.06424 A12 2.08905 0.00011 0.00136 0.00075 0.00211 2.09116 A13 2.12650 0.00009 0.00079 0.00048 0.00127 2.12777 A14 2.08907 0.00011 0.00136 0.00075 0.00212 2.09119 A15 2.06762 -0.00020 -0.00215 -0.00123 -0.00339 2.06423 A16 2.02232 -0.00024 -0.00215 -0.00152 -0.00367 2.01865 A17 2.15263 0.00021 0.00228 0.00156 0.00384 2.15647 A18 2.10824 0.00002 -0.00013 -0.00004 -0.00017 2.10807 A19 1.92156 0.00023 0.00273 0.00319 0.00591 1.92747 A20 1.92822 0.00027 0.00176 -0.00020 0.00152 1.92974 A21 2.76143 0.00033 -0.00025 -0.00056 -0.00083 2.76060 A22 1.92870 -0.00003 0.00227 0.00117 0.00338 1.93208 A23 1.40844 -0.00039 -0.00299 0.00201 -0.00098 1.40746 A24 1.42342 -0.00053 -0.00275 -0.00505 -0.00782 1.41560 A25 1.92592 0.00015 0.00258 0.00374 0.00631 1.93223 A26 1.93222 0.00020 0.00186 -0.00082 0.00099 1.93321 A27 2.74915 0.00064 -0.00020 -0.00052 -0.00073 2.74841 A28 1.92495 -0.00002 0.00247 0.00137 0.00379 1.92874 A29 1.41069 -0.00047 -0.00325 0.00280 -0.00045 1.41025 A30 1.42667 -0.00064 -0.00263 -0.00587 -0.00853 1.41814 A31 0.67506 -0.00346 -0.00044 0.00011 -0.00032 0.67474 A32 1.65440 0.00126 -0.00056 -0.00597 -0.00655 1.64784 A33 2.30893 -0.00205 -0.00070 -0.00492 -0.00564 2.30328 A34 2.32942 -0.00220 -0.00099 -0.00587 -0.00688 2.32255 A35 1.63397 0.00141 -0.00025 -0.00493 -0.00518 1.62879 A36 2.31979 0.00079 0.00124 0.01078 0.01199 2.33178 D1 0.00014 -0.00001 0.00016 -0.00088 -0.00072 -0.00058 D2 3.13790 0.00003 -0.00072 0.00409 0.00339 3.14129 D3 -3.13750 -0.00005 0.00093 -0.00495 -0.00404 -3.14154 D4 0.00026 -0.00001 0.00005 0.00002 0.00007 0.00033 D5 0.00132 -0.00002 0.00050 -0.00259 -0.00209 -0.00076 D6 -3.14026 -0.00003 0.00038 -0.00276 -0.00239 3.14054 D7 3.13605 0.00005 -0.00082 0.00451 0.00369 3.13974 D8 -0.00554 0.00004 -0.00094 0.00433 0.00339 -0.00215 D9 2.07176 -0.00004 -0.00581 0.01227 0.00646 2.07822 D10 -2.07631 0.00025 0.00001 0.01576 0.01579 -2.06052 D11 0.03220 -0.00003 -0.00407 -0.00269 -0.00675 0.02546 D12 -1.06402 -0.00011 -0.00470 0.00627 0.00157 -1.06245 D13 1.07110 0.00018 0.00113 0.00975 0.01090 1.08200 D14 -3.10358 -0.00009 -0.00295 -0.00870 -0.01164 -3.11522 D15 -0.00151 0.00004 -0.00071 0.00375 0.00304 0.00153 D16 3.14018 0.00004 -0.00051 0.00360 0.00309 -3.13992 D17 -3.13644 -0.00004 0.00081 -0.00490 -0.00409 -3.14053 D18 0.00524 -0.00005 0.00102 -0.00505 -0.00404 0.00121 D19 -2.07126 -0.00002 0.00662 -0.01611 -0.00950 -2.08076 D20 2.07590 -0.00024 0.00051 -0.01985 -0.01935 2.05654 D21 -0.03217 0.00002 0.00372 0.00253 0.00624 -0.02593 D22 1.06470 0.00005 0.00533 -0.00879 -0.00347 1.06123 D23 -1.07134 -0.00017 -0.00077 -0.01253 -0.01332 -1.08466 D24 3.10378 0.00009 0.00244 0.00985 0.01228 3.11606 D25 0.00142 -0.00003 0.00061 -0.00324 -0.00263 -0.00121 D26 -3.14090 -0.00001 0.00000 -0.00064 -0.00064 -3.14154 D27 -3.14026 -0.00003 0.00041 -0.00309 -0.00268 3.14025 D28 0.00061 0.00000 -0.00020 -0.00049 -0.00070 -0.00009 D29 0.00003 0.00000 0.00004 -0.00016 -0.00013 -0.00009 D30 3.14084 0.00003 -0.00063 0.00265 0.00202 -3.14032 D31 -3.14083 -0.00003 0.00066 -0.00279 -0.00214 3.14022 D32 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D33 -0.00140 0.00003 -0.00059 0.00307 0.00248 0.00108 D34 3.14019 0.00003 -0.00048 0.00324 0.00276 -3.14023 D35 3.14096 0.00000 0.00007 0.00029 0.00036 3.14132 D36 -0.00063 0.00001 0.00018 0.00046 0.00065 0.00001 D37 -0.03427 0.00005 0.00425 0.00282 0.00706 -0.02721 D38 3.09836 0.00003 0.00514 0.00186 0.00700 3.10535 D39 -0.05534 0.00005 0.00278 -0.00712 -0.00432 -0.05966 D40 -2.16183 0.00004 0.00486 -0.01175 -0.00689 -2.16872 D41 0.97080 0.00002 0.00575 -0.01271 -0.00696 0.96385 D42 -2.18289 0.00003 0.00339 -0.02169 -0.01827 -2.20117 D43 2.15732 -0.00014 0.00119 -0.01371 -0.01253 2.14479 D44 -0.99324 -0.00016 0.00209 -0.01468 -0.01260 -1.00583 D45 2.13625 -0.00015 -0.00028 -0.02365 -0.02391 2.11234 D46 0.03387 -0.00004 -0.00401 -0.00270 -0.00669 0.02718 D47 0.02157 -0.00005 -0.00277 -0.00396 -0.00671 0.01485 D48 -3.12333 -0.00008 -0.00510 -0.01013 -0.01525 -3.13858 D49 2.16421 -0.00004 -0.00566 0.01530 0.00963 2.17384 D50 2.15190 -0.00004 -0.00442 0.01404 0.00961 2.16151 D51 -0.99300 -0.00008 -0.00675 0.00786 0.00108 -0.99192 D52 -2.16010 0.00019 -0.00179 0.01747 0.01569 -2.14442 D53 -2.17241 0.00019 -0.00055 0.01621 0.01567 -2.15674 D54 0.96588 0.00016 -0.00288 0.01004 0.00713 0.97301 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.032946 0.001800 NO RMS Displacement 0.006326 0.001200 NO Predicted change in Energy=-5.572865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102245 -0.463698 0.014080 2 6 0 -0.676429 -0.462467 0.016045 3 6 0 0.056152 0.692990 0.001963 4 6 0 -0.696514 1.899116 -0.012879 5 6 0 -2.086411 1.897870 -0.014420 6 6 0 -2.836928 0.690374 -0.001357 7 6 0 -2.176708 -1.984709 0.033938 8 6 0 -0.599969 -1.982406 0.035603 9 1 0 1.140504 0.715270 0.001662 10 1 0 -0.156000 2.844203 -0.024454 11 1 0 -2.628612 2.841969 -0.027187 12 1 0 -3.921310 0.710747 -0.004072 13 1 0 -2.698541 -2.333009 0.941394 14 1 0 -0.078653 -2.335066 0.941325 15 1 0 -0.098505 -2.360139 -0.870369 16 1 0 -2.679298 -2.359703 -0.872753 17 16 0 -1.402442 -4.230338 0.086973 18 8 0 -2.701523 -4.792977 0.111384 19 8 0 -0.099060 -4.783243 0.067078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425818 0.000000 3 C 2.448827 1.368194 0.000000 4 C 2.749491 2.361846 1.421783 0.000000 5 C 2.361794 2.749576 2.458167 1.389898 0.000000 6 C 1.368166 2.448897 2.893083 2.458162 1.421792 7 C 1.522962 2.137376 3.486654 4.156593 3.883930 8 C 2.136298 1.521987 2.754881 3.883025 4.155545 9 H 3.450441 2.165299 1.084581 2.185484 3.436828 10 H 3.838173 3.347619 2.161811 1.088797 2.149915 11 H 3.347566 3.838252 3.439029 2.149925 1.088791 12 H 2.165329 3.450520 3.977506 3.436801 2.185457 13 H 2.170208 2.905880 4.198516 4.778037 4.380483 14 H 2.908045 2.172581 3.173278 4.384125 4.781453 15 H 2.897191 2.172760 3.179069 4.385677 4.776512 16 H 2.171243 2.898439 4.191271 4.775809 4.383512 17 S 3.831790 3.837835 5.135551 6.170779 6.167093 18 O 4.371642 4.781570 6.141057 6.987103 6.720240 19 O 4.761725 4.359480 5.478819 6.709491 6.970903 6 7 8 9 10 6 C 0.000000 7 C 2.755577 0.000000 8 C 3.485556 1.576741 0.000000 9 H 3.977511 4.277245 3.210584 0.000000 10 H 3.439025 5.234985 4.847357 2.492782 0.000000 11 H 2.161810 4.848172 5.233920 4.327808 2.472615 12 H 1.084577 3.211007 4.276208 5.061819 4.327772 13 H 3.169980 1.103223 2.312441 4.991330 5.848154 14 H 4.201192 2.312560 1.102938 3.416703 5.269112 15 H 4.190438 2.297313 1.102241 3.428370 5.272955 16 H 3.176027 1.102409 2.300233 4.981059 5.845279 17 S 5.126301 2.375953 2.387426 5.561734 7.184370 18 O 5.486181 2.857936 3.510211 6.716695 8.051376 19 O 6.120546 3.485615 2.845451 5.636882 7.628208 11 12 13 14 15 11 H 0.000000 12 H 2.492731 0.000000 13 H 5.265305 3.413726 0.000000 14 H 5.851666 4.993672 2.619889 0.000000 15 H 5.845881 4.979423 3.169134 1.811976 0.000000 16 H 5.270194 3.424159 1.814446 3.170937 2.580794 17 S 7.178722 5.546829 2.451483 2.464628 2.472731 18 O 7.636551 5.638457 2.596221 3.689115 3.695706 19 O 8.034387 6.693175 3.677686 2.599672 2.598122 16 17 18 19 16 H 0.000000 17 S 2.459820 0.000000 18 O 2.624851 1.415899 0.000000 19 O 3.662575 1.415946 2.602858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180840 -0.710974 0.007844 2 6 0 1.185453 0.714814 -0.000222 3 6 0 2.342737 1.444601 -0.007911 4 6 0 3.547141 0.689036 -0.009322 5 6 0 3.542592 -0.700835 -0.001834 6 6 0 2.333249 -1.448424 0.007790 7 6 0 -0.340467 -0.781774 0.012850 8 6 0 -0.334416 0.794933 0.004423 9 1 0 2.367615 2.528886 -0.012594 10 1 0 4.493582 1.227266 -0.015305 11 1 0 4.485473 -1.245300 -0.001991 12 1 0 2.351068 -2.532832 0.014801 13 1 0 -0.704622 -1.306578 -0.886634 14 1 0 -0.700405 1.313284 -0.897706 15 1 0 -0.696271 1.301150 0.914225 16 1 0 -0.701974 -1.279603 0.927609 17 16 0 -2.584800 -0.002211 -0.007245 18 8 0 -3.150867 -1.299994 -0.017034 19 8 0 -3.134189 1.302600 0.016010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9863162 0.4789825 0.4150343 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 328.1726132105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000007 -0.000018 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) = 0.374795535402E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506310 0.000199906 -0.000045303 2 6 0.000506701 0.000200044 -0.000091560 3 6 -0.000173834 0.000522829 0.000046144 4 6 0.000518901 -0.000420938 -0.000088904 5 6 -0.000517535 -0.000422239 -0.000093624 6 6 0.000168451 0.000522480 0.000009774 7 6 -0.010727252 0.030905337 -0.000318123 8 6 0.010549555 0.029495247 -0.000531113 9 1 -0.000073757 -0.000197296 0.000032492 10 1 -0.000112762 0.000293220 0.000035611 11 1 0.000112674 0.000294092 0.000039648 12 1 0.000074703 -0.000198528 0.000030050 13 1 0.000245046 0.000034153 -0.000018668 14 1 -0.000414559 0.000035751 -0.000045601 15 1 0.000872867 -0.000014000 -0.000176106 16 1 -0.000694843 -0.000020567 -0.000155086 17 16 0.000218698 -0.061303710 0.001446054 18 8 -0.000302429 0.000079825 -0.000009792 19 8 0.000255683 -0.000005605 -0.000065893 ------------------------------------------------------------------- Cartesian Forces: Max 0.061303710 RMS 0.010101468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032712045 RMS 0.004366068 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.67D-05 DEPred=-5.57D-05 R= 4.78D-01 Trust test= 4.78D-01 RLast= 6.98D-02 DXMaxT set to 8.70D-01 ITU= 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00230 0.00584 0.01058 0.01322 Eigenvalues --- 0.01550 0.01706 0.01793 0.02092 0.02127 Eigenvalues --- 0.02134 0.02191 0.02225 0.02252 0.04220 Eigenvalues --- 0.04401 0.06112 0.13059 0.14950 0.15301 Eigenvalues --- 0.15358 0.15997 0.16000 0.16000 0.17212 Eigenvalues --- 0.20396 0.22000 0.23257 0.24620 0.24991 Eigenvalues --- 0.27382 0.33468 0.33610 0.33654 0.33804 Eigenvalues --- 0.33953 0.36852 0.37230 0.37230 0.37489 Eigenvalues --- 0.37989 0.39757 0.41250 0.42133 0.44859 Eigenvalues --- 0.47537 0.47719 0.53745 0.875551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.62391488D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49443 0.90142 -0.39584 Iteration 1 RMS(Cart)= 0.00502193 RMS(Int)= 0.00002556 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69441 0.00182 0.00048 0.00012 0.00060 2.69501 R2 2.58546 0.00021 -0.00070 0.00093 0.00023 2.58569 R3 2.87798 0.00031 0.00025 0.00022 0.00047 2.87845 R4 2.58551 0.00022 -0.00070 0.00093 0.00023 2.58574 R5 2.87614 0.00061 0.00023 0.00026 0.00048 2.87662 R6 2.68678 -0.00028 -0.00065 0.00096 0.00031 2.68709 R7 2.04956 -0.00008 0.00023 -0.00033 -0.00009 2.04947 R8 2.62653 0.00007 -0.00041 0.00075 0.00034 2.62687 R9 2.05753 0.00020 -0.00011 0.00050 0.00039 2.05792 R10 2.68680 -0.00029 -0.00065 0.00096 0.00031 2.68711 R11 2.05752 0.00020 -0.00011 0.00050 0.00039 2.05791 R12 2.04955 -0.00008 0.00023 -0.00033 -0.00009 2.04946 R13 2.08479 -0.00014 0.00022 -0.00044 -0.00021 2.08458 R14 2.08325 0.00045 0.00053 -0.00003 0.00050 2.08376 R15 4.48990 0.03271 0.00000 0.00000 0.00000 4.48990 R16 2.08425 -0.00024 0.00016 -0.00050 -0.00034 2.08391 R17 2.08293 0.00055 0.00060 0.00002 0.00062 2.08355 R18 4.51158 0.03161 0.00000 0.00000 0.00000 4.51158 R19 2.67566 0.00025 0.00026 -0.00022 0.00004 2.67570 R20 2.67575 0.00024 0.00027 -0.00024 0.00003 2.67578 A1 2.13681 -0.00041 -0.00031 0.00020 -0.00011 2.13670 A2 1.62055 0.00155 -0.00020 0.00015 -0.00006 1.62049 A3 2.52582 -0.00114 0.00050 -0.00035 0.00016 2.52598 A4 2.13667 -0.00053 -0.00031 0.00020 -0.00011 2.13655 A5 1.62021 0.00181 -0.00017 0.00012 -0.00006 1.62015 A6 2.52631 -0.00129 0.00047 -0.00031 0.00017 2.52648 A7 2.01870 0.00043 0.00043 -0.00025 0.00018 2.01887 A8 2.15637 -0.00042 -0.00043 -0.00017 -0.00060 2.15577 A9 2.10812 -0.00002 0.00000 0.00042 0.00042 2.10854 A10 2.12779 0.00006 -0.00012 0.00005 -0.00007 2.12772 A11 2.06424 0.00022 0.00028 0.00042 0.00070 2.06494 A12 2.09116 -0.00028 -0.00016 -0.00047 -0.00063 2.09053 A13 2.12777 0.00004 -0.00012 0.00005 -0.00007 2.12770 A14 2.09119 -0.00027 -0.00016 -0.00047 -0.00064 2.09055 A15 2.06423 0.00023 0.00028 0.00042 0.00070 2.06493 A16 2.01865 0.00039 0.00043 -0.00025 0.00018 2.01882 A17 2.15647 -0.00040 -0.00043 -0.00018 -0.00060 2.15587 A18 2.10807 0.00001 0.00000 0.00043 0.00043 2.10850 A19 1.92747 0.00018 -0.00117 0.00061 -0.00056 1.92691 A20 1.92974 -0.00004 0.00040 -0.00037 0.00003 1.92978 A21 2.76060 -0.00068 0.00025 -0.00016 0.00009 2.76069 A22 1.93208 -0.00003 -0.00021 -0.00038 -0.00061 1.93148 A23 1.40746 0.00015 -0.00149 0.00134 -0.00014 1.40732 A24 1.41560 0.00047 0.00213 -0.00126 0.00088 1.41648 A25 1.93223 0.00016 -0.00148 0.00051 -0.00097 1.93125 A26 1.93321 -0.00016 0.00074 -0.00034 0.00040 1.93361 A27 2.74841 -0.00039 0.00024 -0.00016 0.00008 2.74849 A28 1.92874 -0.00004 -0.00028 -0.00033 -0.00063 1.92811 A29 1.41025 -0.00001 -0.00193 0.00111 -0.00081 1.40944 A30 1.41814 0.00046 0.00256 -0.00097 0.00160 1.41974 A31 0.67474 -0.00230 -0.00013 0.00021 0.00007 0.67481 A32 1.64784 0.00098 0.00294 -0.00475 -0.00182 1.64603 A33 2.30328 -0.00118 0.00239 -0.00375 -0.00139 2.30190 A34 2.32255 -0.00131 0.00282 -0.00453 -0.00173 2.32082 A35 1.62879 0.00112 0.00245 -0.00376 -0.00132 1.62748 A36 2.33178 0.00019 -0.00524 0.00813 0.00287 2.33465 D1 -0.00058 0.00002 0.00047 0.00016 0.00063 0.00005 D2 3.14129 -0.00005 -0.00219 -0.00013 -0.00233 3.13896 D3 -3.14154 0.00007 0.00266 0.00042 0.00308 -3.13845 D4 0.00033 0.00000 0.00000 0.00013 0.00013 0.00046 D5 -0.00076 0.00004 0.00139 0.00010 0.00149 0.00072 D6 3.14054 0.00004 0.00146 0.00016 0.00162 -3.14103 D7 3.13974 -0.00005 -0.00241 -0.00035 -0.00277 3.13697 D8 -0.00215 -0.00004 -0.00234 -0.00029 -0.00263 -0.00478 D9 2.07822 -0.00021 -0.00713 -0.00193 -0.00907 2.06915 D10 -2.06052 -0.00016 -0.00797 -0.00224 -0.01021 -2.07072 D11 0.02546 -0.00003 0.00071 -0.00779 -0.00708 0.01838 D12 -1.06245 -0.00013 -0.00391 -0.00155 -0.00548 -1.06793 D13 1.08200 -0.00009 -0.00476 -0.00186 -0.00661 1.07538 D14 -3.11522 0.00005 0.00392 -0.00741 -0.00349 -3.11870 D15 0.00153 -0.00007 -0.00201 -0.00030 -0.00231 -0.00077 D16 -3.13992 -0.00007 -0.00190 -0.00027 -0.00217 3.14110 D17 -3.14053 0.00006 0.00261 0.00019 0.00280 -3.13773 D18 0.00121 0.00006 0.00272 0.00022 0.00294 0.00415 D19 -2.08076 0.00024 0.00920 0.00230 0.01151 -2.06925 D20 2.05654 0.00029 0.01013 0.00260 0.01272 2.06926 D21 -0.02593 0.00000 -0.00068 0.00697 0.00629 -0.01964 D22 1.06123 0.00013 0.00529 0.00189 0.00720 1.06842 D23 -1.08466 0.00018 0.00622 0.00219 0.00840 -1.07626 D24 3.11606 -0.00011 -0.00459 0.00656 0.00197 3.11803 D25 -0.00121 0.00006 0.00174 0.00020 0.00193 0.00073 D26 -3.14154 0.00000 0.00032 0.00000 0.00032 -3.14122 D27 3.14025 0.00005 0.00163 0.00017 0.00180 -3.14114 D28 -0.00009 -0.00001 0.00022 -0.00003 0.00019 0.00010 D29 -0.00009 0.00000 0.00009 0.00005 0.00013 0.00004 D30 -3.14032 -0.00006 -0.00144 -0.00021 -0.00165 3.14121 D31 3.14022 0.00006 0.00152 0.00025 0.00177 -3.14120 D32 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D33 0.00108 -0.00005 -0.00165 -0.00019 -0.00184 -0.00076 D34 -3.14023 -0.00006 -0.00171 -0.00025 -0.00197 3.14098 D35 3.14132 0.00001 -0.00014 0.00006 -0.00007 3.14125 D36 0.00001 0.00001 -0.00021 0.00000 -0.00020 -0.00019 D37 -0.02721 0.00004 -0.00075 0.00809 0.00734 -0.01987 D38 3.10535 0.00006 -0.00012 0.01026 0.01014 3.11549 D39 -0.05966 0.00003 0.00403 -0.00504 -0.00101 -0.06067 D40 -2.16872 0.00004 0.00671 0.00261 0.00932 -2.15939 D41 0.96385 0.00007 0.00734 0.00478 0.01212 0.97597 D42 -2.20117 0.00003 0.01149 -0.01052 0.00097 -2.20019 D43 2.14479 0.00023 0.00713 0.00302 0.01014 2.15493 D44 -1.00583 0.00026 0.00775 0.00518 0.01294 -0.99290 D45 2.11234 0.00022 0.01191 -0.01011 0.00179 2.11412 D46 0.02718 -0.00002 0.00072 -0.00753 -0.00681 0.02037 D47 0.01485 0.00003 0.00156 -0.00453 -0.00298 0.01188 D48 -3.13858 -0.00005 0.00432 -0.01739 -0.01307 3.13154 D49 2.17384 -0.00012 -0.00863 -0.00318 -0.01181 2.16203 D50 2.16151 -0.00007 -0.00779 -0.00018 -0.00797 2.15354 D51 -0.99192 -0.00016 -0.00503 -0.01304 -0.01806 -1.00999 D52 -2.14442 -0.00027 -0.00912 -0.00355 -0.01266 -2.15708 D53 -2.15674 -0.00022 -0.00828 -0.00054 -0.00883 -2.16557 D54 0.97301 -0.00030 -0.00552 -0.01340 -0.01891 0.95409 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.021942 0.001800 NO RMS Displacement 0.005022 0.001200 NO Predicted change in Energy=-2.659651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102382 -0.463995 0.012289 2 6 0 -0.676249 -0.462739 0.014044 3 6 0 0.056243 0.692937 0.001338 4 6 0 -0.696454 1.899221 -0.014799 5 6 0 -2.086531 1.897944 -0.016560 6 6 0 -2.837031 0.690256 -0.002279 7 6 0 -2.176739 -1.985221 0.034895 8 6 0 -0.599837 -1.982901 0.036124 9 1 0 1.140555 0.714731 0.002872 10 1 0 -0.156456 2.844850 -0.025666 11 1 0 -2.628255 2.842563 -0.028773 12 1 0 -3.921376 0.710089 -0.003350 13 1 0 -2.690237 -2.331637 0.947675 14 1 0 -0.088751 -2.333440 0.948258 15 1 0 -0.086894 -2.362022 -0.863216 16 1 0 -2.688820 -2.361478 -0.866271 17 16 0 -1.402350 -4.230862 0.085596 18 8 0 -2.702463 -4.791330 0.105835 19 8 0 -0.098468 -4.782185 0.055940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426135 0.000000 3 C 2.449138 1.368317 0.000000 4 C 2.749938 2.362223 1.421948 0.000000 5 C 2.362168 2.750029 2.458424 1.390079 0.000000 6 C 1.368289 2.449213 2.893278 2.458418 1.421958 7 C 1.523210 2.137722 3.487099 4.157235 3.884553 8 C 2.136654 1.522241 2.755315 3.883658 4.156200 9 H 3.450526 2.165026 1.084532 2.185848 3.437216 10 H 3.838818 3.348419 2.162569 1.089004 2.149862 11 H 3.348365 3.838904 3.439234 2.149870 1.088999 12 H 2.165053 3.450606 3.977659 3.437192 2.185825 13 H 2.169932 2.901826 4.193656 4.775111 4.379905 14 H 2.902684 2.171965 3.174372 4.383173 4.777720 15 H 2.903655 2.173522 3.178162 4.387433 4.781494 16 H 2.171686 2.903551 4.197328 4.779967 4.384910 17 S 3.832063 3.838110 5.135989 6.171409 6.167722 18 O 4.369746 4.780238 6.139915 6.985850 6.718686 19 O 4.760708 4.358119 5.477579 6.708486 6.970063 6 7 8 9 10 6 C 0.000000 7 C 2.756001 0.000000 8 C 3.486012 1.576904 0.000000 9 H 3.977664 4.277290 3.210497 0.000000 10 H 3.439230 5.235914 4.848463 2.494085 0.000000 11 H 2.162571 4.849269 5.234863 4.328117 2.471802 12 H 1.084527 3.210906 4.276258 5.061937 4.328086 13 H 3.171088 1.103110 2.307014 4.984774 5.844951 14 H 4.195152 2.305468 1.102758 3.419985 5.269517 15 H 4.197721 2.305653 1.102567 3.423908 5.274263 16 H 3.175142 1.102676 2.306835 4.988245 5.850243 17 S 5.126737 2.375953 2.387426 5.561663 7.185425 18 O 5.484303 2.855813 3.509013 6.715363 8.050509 19 O 6.119700 3.484632 2.843898 5.635076 7.627692 11 12 13 14 15 11 H 0.000000 12 H 2.494043 0.000000 13 H 5.265893 3.416467 0.000000 14 H 5.847621 4.985744 2.601486 0.000000 15 H 5.851710 4.988035 3.171379 1.811701 0.000000 16 H 5.271348 3.420285 1.814191 3.170750 2.601928 17 S 7.179781 5.546747 2.451303 2.463724 2.474517 18 O 7.635440 5.635892 2.599795 3.685429 3.698892 19 O 8.033914 6.692026 3.676634 2.606276 2.588856 16 17 18 19 16 H 0.000000 17 S 2.460823 0.000000 18 O 2.617127 1.415920 0.000000 19 O 3.663361 1.415961 2.604489 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180502 -0.711093 0.008759 2 6 0 1.185141 0.715008 0.000001 3 6 0 2.342623 1.444699 -0.008862 4 6 0 3.547209 0.689114 -0.007810 5 6 0 3.542634 -0.700931 0.000779 6 6 0 2.333079 -1.448508 0.008965 7 6 0 -0.341065 -0.781803 0.010189 8 6 0 -0.334993 0.795064 0.001201 9 1 0 2.366985 2.528933 -0.016045 10 1 0 4.494182 1.226823 -0.014300 11 1 0 4.486030 -1.244918 0.000947 12 1 0 2.350332 -2.532881 0.015038 13 1 0 -0.702879 -1.298874 -0.894565 14 1 0 -0.698468 1.302574 -0.907861 15 1 0 -0.698837 1.313305 0.903808 16 1 0 -0.704470 -1.288569 0.919596 17 16 0 -2.585365 -0.002130 -0.009360 18 8 0 -3.149189 -1.300939 -0.014509 19 8 0 -3.133039 1.303237 0.022484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9847179 0.4790726 0.4150724 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 328.1671278515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000014 -0.000007 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) = 0.372566484782E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231121 0.000220432 0.000027720 2 6 0.000231268 0.000223070 0.000014455 3 6 -0.000344875 0.000490771 -0.000083484 4 6 0.000404418 -0.000506252 0.000010879 5 6 -0.000403373 -0.000507408 0.000012085 6 6 0.000340765 0.000492627 -0.000077113 7 6 -0.010673635 0.031088880 -0.000578063 8 6 0.010504830 0.029688850 -0.000408921 9 1 -0.000058606 -0.000141379 0.000005873 10 1 -0.000109433 0.000142668 -0.000005398 11 1 0.000109505 0.000143217 -0.000006431 12 1 0.000059202 -0.000142251 0.000004450 13 1 -0.000194662 0.000053414 0.000014416 14 1 0.000201120 0.000053663 0.000013364 15 1 0.000082917 -0.000032655 -0.000077587 16 1 -0.000090409 -0.000036598 -0.000080233 17 16 0.000217416 -0.061219273 0.001351803 18 8 -0.000096689 0.000034652 -0.000040792 19 8 0.000051361 -0.000046429 -0.000097022 ------------------------------------------------------------------- Cartesian Forces: Max 0.061219273 RMS 0.010108560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032669631 RMS 0.004357141 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.23D-05 DEPred=-2.66D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 1.4637D+00 1.6187D-01 Trust test= 8.38D-01 RLast= 5.40D-02 DXMaxT set to 8.70D-01 ITU= 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00231 0.00667 0.01059 0.01322 Eigenvalues --- 0.01628 0.01706 0.02059 0.02127 0.02134 Eigenvalues --- 0.02190 0.02206 0.02225 0.02397 0.04223 Eigenvalues --- 0.04569 0.06292 0.13548 0.14951 0.15303 Eigenvalues --- 0.15882 0.15997 0.16000 0.16000 0.17082 Eigenvalues --- 0.20645 0.22000 0.23271 0.24618 0.24958 Eigenvalues --- 0.27846 0.33473 0.33572 0.33654 0.33804 Eigenvalues --- 0.33859 0.36955 0.37230 0.37231 0.37618 Eigenvalues --- 0.37817 0.39757 0.40482 0.42133 0.45069 Eigenvalues --- 0.47719 0.48243 0.55132 0.845221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.79469546D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97853 0.01077 -0.01076 0.02147 Iteration 1 RMS(Cart)= 0.00401613 RMS(Int)= 0.00003703 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002059 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69501 0.00141 0.00022 -0.00039 -0.00016 2.69485 R2 2.58569 0.00000 -0.00008 0.00017 0.00009 2.58578 R3 2.87845 0.00012 0.00011 0.00017 0.00027 2.87872 R4 2.58574 0.00001 -0.00008 0.00016 0.00008 2.58583 R5 2.87662 0.00041 0.00010 0.00020 0.00030 2.87692 R6 2.68709 -0.00053 0.00005 -0.00099 -0.00094 2.68616 R7 2.04947 -0.00006 0.00003 -0.00027 -0.00024 2.04923 R8 2.62687 -0.00014 -0.00005 0.00032 0.00027 2.62714 R9 2.05792 0.00007 0.00005 0.00008 0.00012 2.05804 R10 2.68711 -0.00055 0.00005 -0.00099 -0.00094 2.68617 R11 2.05791 0.00007 0.00005 0.00008 0.00012 2.05803 R12 2.04946 -0.00006 0.00003 -0.00027 -0.00024 2.04922 R13 2.08458 0.00009 0.00008 -0.00016 -0.00008 2.08450 R14 2.08376 0.00012 0.00007 0.00013 0.00020 2.08395 R15 4.48990 0.03267 0.00000 0.00000 0.00000 4.48990 R16 2.08391 0.00009 0.00008 -0.00019 -0.00011 2.08380 R17 2.08355 0.00011 0.00006 0.00015 0.00021 2.08376 R18 4.51158 0.03156 0.00000 0.00000 0.00000 4.51158 R19 2.67570 0.00007 0.00006 0.00004 0.00010 2.67580 R20 2.67578 0.00007 0.00006 0.00002 0.00008 2.67585 A1 2.13670 -0.00036 -0.00007 0.00007 0.00000 2.13670 A2 1.62049 0.00150 -0.00003 0.00007 0.00004 1.62053 A3 2.52598 -0.00113 0.00010 -0.00014 -0.00003 2.52595 A4 2.13655 -0.00048 -0.00007 0.00007 -0.00001 2.13654 A5 1.62015 0.00175 -0.00002 0.00005 0.00003 1.62018 A6 2.52648 -0.00127 0.00010 -0.00011 -0.00002 2.52646 A7 2.01887 0.00038 0.00011 -0.00024 -0.00013 2.01874 A8 2.15577 -0.00033 -0.00011 -0.00053 -0.00064 2.15512 A9 2.10854 -0.00005 0.00000 0.00078 0.00077 2.10932 A10 2.12772 0.00007 -0.00004 0.00018 0.00014 2.12786 A11 2.06494 0.00014 0.00010 0.00064 0.00073 2.06567 A12 2.09053 -0.00021 -0.00006 -0.00081 -0.00087 2.08966 A13 2.12770 0.00005 -0.00004 0.00018 0.00014 2.12784 A14 2.09055 -0.00020 -0.00006 -0.00082 -0.00087 2.08968 A15 2.06493 0.00014 0.00010 0.00064 0.00074 2.06567 A16 2.01882 0.00034 0.00011 -0.00025 -0.00013 2.01869 A17 2.15587 -0.00032 -0.00011 -0.00054 -0.00065 2.15522 A18 2.10850 -0.00003 0.00000 0.00078 0.00078 2.10928 A19 1.92691 0.00001 -0.00015 0.00037 0.00022 1.92713 A20 1.92978 0.00011 -0.00008 -0.00029 -0.00037 1.92941 A21 2.76069 -0.00054 0.00002 -0.00002 -0.00001 2.76068 A22 1.93148 -0.00002 -0.00010 -0.00044 -0.00055 1.93093 A23 1.40732 0.00029 0.00012 0.00091 0.00103 1.40835 A24 1.41648 0.00018 0.00016 -0.00077 -0.00061 1.41587 A25 1.93125 -0.00005 -0.00014 0.00048 0.00034 1.93159 A26 1.93361 0.00003 -0.00009 -0.00042 -0.00051 1.93310 A27 2.74849 -0.00023 0.00001 -0.00002 -0.00002 2.74847 A28 1.92811 -0.00002 -0.00012 -0.00040 -0.00051 1.92761 A29 1.40944 0.00020 0.00014 0.00087 0.00101 1.41045 A30 1.41974 0.00009 0.00015 -0.00072 -0.00057 1.41918 A31 0.67481 -0.00247 0.00002 -0.00001 0.00001 0.67482 A32 1.64603 0.00116 0.00013 -0.00162 -0.00156 1.64447 A33 2.30190 -0.00119 0.00012 -0.00113 -0.00113 2.30077 A34 2.32082 -0.00131 0.00015 -0.00160 -0.00153 2.31929 A35 1.62748 0.00128 0.00009 -0.00073 -0.00067 1.62680 A36 2.33465 0.00003 -0.00023 0.00183 0.00145 2.33609 D1 0.00005 -0.00001 -0.00001 -0.00009 -0.00010 -0.00005 D2 3.13896 0.00002 0.00004 0.00039 0.00043 3.13939 D3 -3.13845 -0.00002 -0.00006 -0.00037 -0.00042 -3.13888 D4 0.00046 0.00000 -0.00001 0.00011 0.00011 0.00057 D5 0.00072 -0.00001 -0.00003 0.00002 -0.00001 0.00071 D6 -3.14103 -0.00001 -0.00002 -0.00003 -0.00005 -3.14108 D7 3.13697 0.00003 0.00005 0.00050 0.00055 3.13752 D8 -0.00478 0.00003 0.00005 0.00045 0.00050 -0.00428 D9 2.06915 0.00001 0.00034 -0.00047 -0.00014 2.06901 D10 -2.07072 0.00007 0.00005 -0.00098 -0.00093 -2.07165 D11 0.01838 -0.00001 0.00037 -0.00444 -0.00407 0.01431 D12 -1.06793 -0.00002 0.00027 -0.00088 -0.00061 -1.06853 D13 1.07538 0.00004 -0.00002 -0.00138 -0.00140 1.07399 D14 -3.11870 -0.00005 0.00031 -0.00484 -0.00454 -3.12324 D15 -0.00077 0.00002 0.00004 0.00010 0.00015 -0.00063 D16 3.14110 0.00001 0.00003 0.00013 0.00016 3.14127 D17 -3.13773 -0.00003 -0.00005 -0.00073 -0.00078 -3.13850 D18 0.00415 -0.00003 -0.00006 -0.00070 -0.00076 0.00339 D19 -2.06925 -0.00007 -0.00038 -0.00024 -0.00063 -2.06987 D20 2.06926 -0.00004 -0.00008 0.00022 0.00014 2.06940 D21 -0.01964 0.00001 -0.00034 0.00382 0.00348 -0.01616 D22 1.06842 -0.00003 -0.00031 0.00046 0.00015 1.06858 D23 -1.07626 0.00000 -0.00001 0.00093 0.00092 -1.07534 D24 3.11803 0.00005 -0.00026 0.00452 0.00426 3.12229 D25 0.00073 -0.00001 -0.00004 -0.00006 -0.00009 0.00063 D26 -3.14122 0.00000 0.00000 -0.00009 -0.00009 -3.14131 D27 -3.14114 -0.00001 -0.00002 -0.00008 -0.00011 -3.14125 D28 0.00010 0.00000 0.00001 -0.00011 -0.00010 0.00000 D29 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D30 3.14121 0.00001 0.00004 -0.00003 0.00001 3.14122 D31 -3.14120 -0.00001 -0.00004 0.00002 -0.00002 -3.14121 D32 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D33 -0.00076 0.00001 0.00003 0.00003 0.00006 -0.00070 D34 3.14098 0.00001 0.00003 0.00008 0.00011 3.14109 D35 3.14125 0.00000 0.00000 0.00004 0.00004 3.14129 D36 -0.00019 0.00000 -0.00001 0.00009 0.00008 -0.00010 D37 -0.01987 0.00003 -0.00039 0.00457 0.00418 -0.01569 D38 3.11549 0.00003 -0.00048 0.01012 0.00964 3.12513 D39 -0.06067 0.00000 -0.00003 -0.01583 -0.01586 -0.07653 D40 -2.15939 -0.00008 -0.00030 0.00089 0.00059 -2.15880 D41 0.97597 -0.00008 -0.00039 0.00644 0.00604 0.98201 D42 -2.20019 -0.00010 0.00005 -0.01951 -0.01945 -2.21965 D43 2.15493 0.00005 -0.00013 0.00138 0.00125 2.15618 D44 -0.99290 0.00006 -0.00022 0.00692 0.00671 -0.98619 D45 2.11412 0.00003 0.00023 -0.01902 -0.01879 2.09533 D46 0.02037 -0.00002 0.00036 -0.00417 -0.00381 0.01656 D47 0.01188 -0.00001 0.00024 0.00340 0.00363 0.01551 D48 3.13154 -0.00007 0.00063 -0.01941 -0.01879 3.11275 D49 2.16203 0.00007 0.00035 -0.00039 -0.00003 2.16200 D50 2.15354 0.00008 0.00023 0.00718 0.00741 2.16094 D51 -1.00999 0.00002 0.00062 -0.01563 -0.01501 -1.02500 D52 -2.15708 -0.00001 0.00017 -0.00083 -0.00066 -2.15774 D53 -2.16557 0.00000 0.00004 0.00674 0.00678 -2.15879 D54 0.95409 -0.00007 0.00043 -0.01607 -0.01564 0.93846 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.032300 0.001800 NO RMS Displacement 0.004019 0.001200 NO Predicted change in Energy=-4.100635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102279 -0.464003 0.013900 2 6 0 -0.676230 -0.462666 0.016492 3 6 0 0.056219 0.693068 0.002147 4 6 0 -0.696441 1.898757 -0.016395 5 6 0 -2.086660 1.897400 -0.018908 6 6 0 -2.837004 0.690220 -0.003047 7 6 0 -2.176630 -1.985343 0.038541 8 6 0 -0.599696 -1.982951 0.040529 9 1 0 1.140415 0.714235 0.004140 10 1 0 -0.157281 2.844924 -0.028557 11 1 0 -2.627635 2.842497 -0.033000 12 1 0 -3.921235 0.709291 -0.004826 13 1 0 -2.690487 -2.330744 0.951455 14 1 0 -0.088622 -2.332614 0.952936 15 1 0 -0.085949 -2.362666 -0.858239 16 1 0 -2.689113 -2.362446 -0.862168 17 16 0 -1.402144 -4.230953 0.089172 18 8 0 -2.703175 -4.789667 0.100932 19 8 0 -0.098548 -4.781556 0.038848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.449095 1.368360 0.000000 4 C 2.749534 2.361739 1.421452 0.000000 5 C 2.361683 2.749632 2.458208 1.390222 0.000000 6 C 1.368334 2.449178 2.893229 2.458201 1.421461 7 C 1.523355 2.137810 3.487238 4.156948 3.884210 8 C 2.136742 1.522400 2.755499 3.883331 4.155925 9 H 3.450132 2.164590 1.084405 2.185762 3.437211 10 H 3.838466 3.348356 2.162639 1.089069 2.149511 11 H 3.348304 3.838558 3.438655 2.149519 1.089064 12 H 2.164617 3.450216 3.977493 3.437188 2.185742 13 H 2.170189 2.901914 4.193927 4.775106 4.379888 14 H 2.903155 2.172306 3.174859 4.383326 4.778038 15 H 2.903641 2.173380 3.177733 4.386471 4.780740 16 H 2.171625 2.903947 4.197625 4.779533 4.384099 17 S 3.832201 3.838257 5.136183 6.171103 6.167410 18 O 4.368068 4.778972 6.138762 6.983965 6.716496 19 O 4.759918 4.357410 5.476934 6.707243 6.968814 6 7 8 9 10 6 C 0.000000 7 C 2.756168 0.000000 8 C 3.486156 1.576936 0.000000 9 H 3.977498 4.276879 3.210004 0.000000 10 H 3.438650 5.235814 4.848595 2.494979 0.000000 11 H 2.162643 4.849388 5.234776 4.327710 2.470359 12 H 1.084400 3.210386 4.275843 5.061660 4.327683 13 H 3.171556 1.103069 2.306979 4.984487 5.845092 14 H 4.195834 2.305751 1.102700 3.419654 5.270193 15 H 4.197590 2.305977 1.102680 3.422716 5.273751 16 H 3.174702 1.102780 2.307496 4.988160 5.849939 17 S 5.126916 2.375953 2.387426 5.561180 7.185512 18 O 5.482507 2.854010 3.507981 6.713829 8.048933 19 O 6.118924 3.483853 2.843122 5.633822 7.627004 11 12 13 14 15 11 H 0.000000 12 H 2.494947 0.000000 13 H 5.266453 3.416289 0.000000 14 H 5.848113 4.985921 2.601865 0.000000 15 H 5.851060 4.987448 3.171691 1.811426 0.000000 16 H 5.270932 3.418878 1.813901 3.171442 2.603167 17 S 7.179863 5.546229 2.452376 2.464775 2.473955 18 O 7.633713 5.633240 2.601894 3.687670 3.695973 19 O 8.032908 6.690608 3.682047 2.613995 2.579913 16 17 18 19 16 H 0.000000 17 S 2.460214 0.000000 18 O 2.611353 1.415974 0.000000 19 O 3.657178 1.416001 2.605380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180343 -0.710983 0.007823 2 6 0 1.185060 0.715019 -0.003221 3 6 0 2.342633 1.444664 -0.010577 4 6 0 3.546656 0.689131 -0.005705 5 6 0 3.542004 -0.701041 0.005048 6 6 0 2.332926 -1.448462 0.011767 7 6 0 -0.341369 -0.781694 0.006487 8 6 0 -0.335226 0.795189 -0.004861 9 1 0 2.366366 2.528774 -0.019299 10 1 0 4.494188 1.225999 -0.010952 11 1 0 4.485906 -1.244272 0.008135 12 1 0 2.349422 -2.532708 0.019671 13 1 0 -0.701694 -1.300047 -0.898078 14 1 0 -0.697348 1.301760 -0.914916 15 1 0 -0.700146 1.315152 0.896457 16 1 0 -0.706108 -1.287937 0.915776 17 16 0 -2.585623 -0.001939 -0.014971 18 8 0 -3.147569 -1.301624 -0.010640 19 8 0 -3.132280 1.303295 0.035912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9839642 0.4792089 0.4151703 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 328.1824507342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000008 -0.000008 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) = 0.371681028912E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109006 0.000011896 0.000039140 2 6 0.000107531 0.000009263 0.000014455 3 6 -0.000207812 0.000280549 -0.000072157 4 6 0.000303853 -0.000191919 0.000012412 5 6 -0.000303135 -0.000192995 0.000012582 6 6 0.000206471 0.000280591 -0.000073397 7 6 -0.010679322 0.031171578 -0.000622615 8 6 0.010510284 0.029771484 -0.000483838 9 1 0.000024450 -0.000087517 0.000005322 10 1 -0.000059778 0.000102458 -0.000007036 11 1 0.000059784 0.000102700 -0.000007157 12 1 -0.000024075 -0.000088412 0.000003511 13 1 -0.000166768 0.000046327 0.000034226 14 1 0.000134959 0.000044058 0.000025648 15 1 0.000057486 -0.000016380 -0.000076872 16 1 -0.000026426 -0.000018543 -0.000072036 17 16 0.000213971 -0.061177122 0.001514743 18 8 0.000040359 0.000011326 -0.000090754 19 8 -0.000082827 -0.000059342 -0.000156176 ------------------------------------------------------------------- Cartesian Forces: Max 0.061177122 RMS 0.010112369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032653872 RMS 0.004353904 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.85D-06 DEPred=-4.10D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 1.4637D+00 1.4142D-01 Trust test= 2.16D+00 RLast= 4.71D-02 DXMaxT set to 8.70D-01 ITU= 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- -0.05591 0.00055 0.00280 0.00780 0.01111 Eigenvalues --- 0.01321 0.01628 0.01705 0.02083 0.02127 Eigenvalues --- 0.02134 0.02191 0.02225 0.02256 0.02905 Eigenvalues --- 0.04225 0.05834 0.06829 0.13419 0.14952 Eigenvalues --- 0.15276 0.15846 0.15997 0.16000 0.16000 Eigenvalues --- 0.20471 0.22000 0.23277 0.24517 0.24621 Eigenvalues --- 0.26252 0.27782 0.33478 0.33654 0.33663 Eigenvalues --- 0.33804 0.34577 0.36974 0.37218 0.37231 Eigenvalues --- 0.37708 0.38528 0.39756 0.40211 0.42133 Eigenvalues --- 0.45511 0.47719 0.52955 0.852031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-5.59160988D-02 EMin=-5.59148623D-02 I= 1 Eig= -5.59D-02 Dot1= -1.58D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.58D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.45D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06038230 RMS(Int)= 0.00331882 Iteration 2 RMS(Cart)= 0.00326777 RMS(Int)= 0.00080858 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00080855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080855 Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69485 0.00134 0.00000 0.02927 0.02870 2.72355 R2 2.58578 0.00014 0.00000 -0.07586 -0.07622 2.50956 R3 2.87872 0.00002 0.00000 0.06770 0.06760 2.94632 R4 2.58583 0.00016 0.00000 -0.07696 -0.07729 2.50853 R5 2.87692 0.00032 0.00000 0.07060 0.07071 2.94762 R6 2.68616 -0.00023 0.00000 -0.17647 -0.17609 2.51006 R7 2.04923 0.00002 0.00000 -0.05379 -0.05379 1.99544 R8 2.62714 -0.00006 0.00000 -0.03760 -0.03694 2.59020 R9 2.05804 0.00006 0.00000 0.01581 0.01581 2.07386 R10 2.68617 -0.00025 0.00000 -0.17654 -0.17619 2.50998 R11 2.05803 0.00006 0.00000 0.01590 0.01590 2.07393 R12 2.04922 0.00002 0.00000 -0.05393 -0.05393 1.99529 R13 2.08450 0.00009 0.00000 0.00575 0.00575 2.09025 R14 2.08395 0.00008 0.00000 0.03424 0.03424 2.11819 R15 4.48990 0.03265 0.00000 0.00000 0.00000 4.48990 R16 2.08380 0.00007 0.00000 0.01937 0.01937 2.10317 R17 2.08376 0.00010 0.00000 0.01913 0.01913 2.10289 R18 4.51158 0.03154 0.00000 0.00000 0.00000 4.51158 R19 2.67580 -0.00004 0.00000 0.06281 0.06281 2.73861 R20 2.67585 -0.00005 0.00000 0.06113 0.06113 2.73699 A1 2.13670 -0.00034 0.00000 -0.01180 -0.01270 2.12400 A2 1.62053 0.00147 0.00000 0.00122 0.00145 1.62198 A3 2.52595 -0.00112 0.00000 0.01064 0.01116 2.53711 A4 2.13654 -0.00046 0.00000 -0.01318 -0.01428 2.12226 A5 1.62018 0.00172 0.00000 0.00148 0.00172 1.62190 A6 2.52646 -0.00126 0.00000 0.01180 0.01200 2.53846 A7 2.01874 0.00040 0.00000 -0.01280 -0.01277 2.00597 A8 2.15512 -0.00029 0.00000 -0.08218 -0.08219 2.07293 A9 2.10932 -0.00011 0.00000 0.09498 0.09497 2.20429 A10 2.12786 0.00002 0.00000 0.02594 0.02688 2.15474 A11 2.06567 0.00009 0.00000 0.09314 0.09267 2.15834 A12 2.08966 -0.00012 0.00000 -0.11908 -0.11955 1.97011 A13 2.12784 0.00001 0.00000 0.02538 0.02629 2.15413 A14 2.08968 -0.00011 0.00000 -0.11917 -0.11964 1.97004 A15 2.06567 0.00010 0.00000 0.09379 0.09333 2.15900 A16 2.01869 0.00037 0.00000 -0.01353 -0.01357 2.00512 A17 2.15522 -0.00027 0.00000 -0.08218 -0.08218 2.07304 A18 2.10928 -0.00009 0.00000 0.09572 0.09572 2.20500 A19 1.92713 0.00001 0.00000 -0.03384 -0.03446 1.89267 A20 1.92941 0.00010 0.00000 -0.00768 -0.00778 1.92162 A21 2.76068 -0.00049 0.00000 -0.00540 -0.00581 2.75487 A22 1.93093 0.00000 0.00000 -0.05505 -0.05721 1.87372 A23 1.40835 0.00026 0.00000 0.06091 0.06140 1.46975 A24 1.41587 0.00015 0.00000 0.01484 0.01507 1.43094 A25 1.93159 -0.00003 0.00000 -0.03726 -0.03851 1.89309 A26 1.93310 0.00002 0.00000 -0.00737 -0.00782 1.92528 A27 2.74847 -0.00018 0.00000 -0.00731 -0.00791 2.74056 A28 1.92761 0.00000 0.00000 -0.05330 -0.05506 1.87255 A29 1.41045 0.00015 0.00000 0.09155 0.09150 1.50195 A30 1.41918 0.00007 0.00000 -0.00931 -0.00951 1.40966 A31 0.67482 -0.00252 0.00000 0.01033 0.01058 0.68540 A32 1.64447 0.00124 0.00000 -0.07223 -0.07314 1.57133 A33 2.30077 -0.00118 0.00000 -0.02770 -0.02972 2.27104 A34 2.31929 -0.00129 0.00000 -0.06195 -0.06455 2.25474 A35 1.62680 0.00134 0.00000 -0.03933 -0.04111 1.58569 A36 2.33609 -0.00006 0.00000 0.10673 0.10291 2.43901 D1 -0.00005 0.00000 0.00000 -0.01915 -0.01888 -0.01894 D2 3.13939 0.00002 0.00000 0.01141 0.01082 -3.13298 D3 -3.13888 -0.00002 0.00000 -0.03402 -0.03318 3.11112 D4 0.00057 0.00000 0.00000 -0.00345 -0.00348 -0.00292 D5 0.00071 -0.00001 0.00000 0.00567 0.00562 0.00634 D6 -3.14108 -0.00001 0.00000 -0.00238 -0.00199 3.14011 D7 3.13752 0.00003 0.00000 0.03130 0.03068 -3.11499 D8 -0.00428 0.00003 0.00000 0.02325 0.02306 0.01878 D9 2.06901 0.00001 0.00000 0.06353 0.06235 2.13137 D10 -2.07165 0.00009 0.00000 -0.03471 -0.03486 -2.10651 D11 0.01431 -0.00001 0.00000 -0.01993 -0.02054 -0.00623 D12 -1.06853 -0.00003 0.00000 0.04190 0.04104 -1.02749 D13 1.07399 0.00005 0.00000 -0.05634 -0.05617 1.01781 D14 -3.12324 -0.00004 0.00000 -0.04156 -0.04185 3.11809 D15 -0.00063 0.00001 0.00000 0.01957 0.01917 0.01855 D16 3.14127 0.00001 0.00000 0.01855 0.01819 -3.12373 D17 -3.13850 -0.00003 0.00000 -0.03328 -0.03307 3.11162 D18 0.00339 -0.00003 0.00000 -0.03430 -0.03405 -0.03066 D19 -2.06987 -0.00005 0.00000 -0.13003 -0.12876 -2.19863 D20 2.06940 -0.00004 0.00000 -0.03110 -0.03104 2.03835 D21 -0.01616 0.00000 0.00000 0.03353 0.03405 0.01789 D22 1.06858 -0.00002 0.00000 -0.08539 -0.08424 0.98434 D23 -1.07534 -0.00001 0.00000 0.01354 0.01348 -1.06186 D24 3.12229 0.00004 0.00000 0.07818 0.07857 -3.08232 D25 0.00063 -0.00001 0.00000 -0.00851 -0.00871 -0.00808 D26 -3.14131 0.00000 0.00000 -0.00604 -0.00612 3.13576 D27 -3.14125 -0.00001 0.00000 -0.00755 -0.00767 3.13426 D28 0.00000 0.00000 0.00000 -0.00509 -0.00508 -0.00509 D29 0.00003 0.00000 0.00000 -0.00392 -0.00388 -0.00386 D30 3.14122 0.00001 0.00000 0.00369 0.00324 -3.13872 D31 -3.14121 -0.00001 0.00000 -0.00646 -0.00626 3.13571 D32 -0.00002 0.00000 0.00000 0.00115 0.00086 0.00084 D33 -0.00070 0.00001 0.00000 0.00528 0.00510 0.00440 D34 3.14109 0.00001 0.00000 0.01313 0.01340 -3.12869 D35 3.14129 0.00000 0.00000 -0.00218 -0.00275 3.13854 D36 -0.00010 0.00000 0.00000 0.00566 0.00556 0.00546 D37 -0.01569 0.00002 0.00000 0.02452 0.02529 0.00960 D38 3.12513 0.00004 0.00000 -0.04220 -0.04376 3.08137 D39 -0.07653 -0.00002 0.00000 0.07154 0.07158 -0.00495 D40 -2.15880 -0.00007 0.00000 -0.03951 -0.03853 -2.19733 D41 0.98201 -0.00004 0.00000 -0.10623 -0.10758 0.87444 D42 -2.21965 -0.00011 0.00000 0.00751 0.00777 -2.21188 D43 2.15618 0.00003 0.00000 0.03591 0.03624 2.19242 D44 -0.98619 0.00005 0.00000 -0.03082 -0.03282 -1.01900 D45 2.09533 -0.00001 0.00000 0.08293 0.08253 2.17787 D46 0.01656 -0.00001 0.00000 -0.03203 -0.03256 -0.01600 D47 0.01551 0.00002 0.00000 -0.12279 -0.12164 -0.10613 D48 3.11275 -0.00009 0.00000 0.00201 0.00171 3.11447 D49 2.16200 0.00005 0.00000 0.10158 0.10130 2.26330 D50 2.16094 0.00008 0.00000 0.01081 0.01222 2.17316 D51 -1.02500 -0.00003 0.00000 0.13561 0.13557 -0.88942 D52 -2.15774 0.00000 0.00000 0.02713 0.02701 -2.13072 D53 -2.15879 0.00003 0.00000 -0.06363 -0.06207 -2.22086 D54 0.93846 -0.00008 0.00000 0.06117 0.06129 0.99974 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.246952 0.001800 NO RMS Displacement 0.061344 0.001200 NO Predicted change in Energy=-1.028571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108888 -0.426689 0.028459 2 6 0 -0.667754 -0.424037 0.045911 3 6 0 0.026100 0.707203 0.014188 4 6 0 -0.708040 1.813848 -0.011694 5 6 0 -2.078707 1.811473 -0.015875 6 6 0 -2.808437 0.701795 0.001278 7 6 0 -2.185879 -1.983898 0.035351 8 6 0 -0.585372 -1.981618 0.059281 9 1 0 1.080824 0.656600 0.012286 10 1 0 -0.283056 2.825411 -0.034018 11 1 0 -2.506996 2.821603 -0.041654 12 1 0 -3.862745 0.646058 -0.011971 13 1 0 -2.771093 -2.301398 0.918644 14 1 0 0.042059 -2.294036 0.923794 15 1 0 -0.084005 -2.349839 -0.863418 16 1 0 -2.730557 -2.346696 -0.874659 17 16 0 -1.399552 -4.225908 0.050560 18 8 0 -2.764848 -4.705012 0.132005 19 8 0 -0.045549 -4.740078 0.055482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441242 0.000000 3 C 2.417455 1.327457 0.000000 4 C 2.642725 2.238989 1.328268 0.000000 5 C 2.238804 2.644260 2.377084 1.370676 0.000000 6 C 1.328000 2.419094 2.834572 2.376657 1.328226 7 C 1.559126 2.176691 3.483580 4.075426 3.797229 8 C 2.177120 1.559816 2.757842 3.798112 4.077160 9 H 3.368685 2.055829 1.055939 2.130688 3.364099 10 H 3.730110 3.273117 2.141193 1.097437 2.062223 11 H 3.273348 3.731575 3.300058 2.062210 1.097478 12 H 2.056316 3.369929 3.889414 3.363911 2.130962 13 H 2.178411 2.951302 4.206425 4.696485 4.274158 14 H 2.985830 2.184355 3.136092 4.279310 4.715488 15 H 2.931569 2.208247 3.182423 4.295479 4.691873 16 H 2.211000 2.966350 4.208980 4.705892 4.295671 17 S 3.864934 3.871663 5.135114 6.079533 6.075824 18 O 4.329556 4.767805 6.090595 6.837152 6.554177 19 O 4.781571 4.360670 5.447909 6.587667 6.860149 6 7 8 9 10 6 C 0.000000 7 C 2.757116 0.000000 8 C 3.485124 1.600687 0.000000 9 H 3.889539 4.200490 3.120676 0.000000 10 H 3.299778 5.172524 4.817430 2.562431 0.000000 11 H 2.141563 4.816833 5.174336 4.190775 2.223956 12 H 1.055863 3.119421 4.201301 4.943640 4.190971 13 H 3.140401 1.106114 2.370261 4.940496 5.777721 14 H 4.236905 2.418517 1.112950 3.258241 5.218413 15 H 4.181231 2.315075 1.112802 3.341012 5.245068 16 H 3.172795 1.120900 2.367983 4.932858 5.783393 17 S 5.125392 2.375953 2.387426 5.476552 7.139665 18 O 5.408563 2.783704 3.488879 6.599274 7.930582 19 O 6.103316 3.489691 2.810787 5.513141 7.569745 11 12 13 14 15 11 H 0.000000 12 H 2.563578 0.000000 13 H 5.218913 3.277994 0.000000 14 H 5.796510 4.976676 2.813167 0.000000 15 H 5.769747 4.896859 3.224675 1.792521 0.000000 16 H 5.239770 3.314009 1.794333 3.305240 2.646578 17 S 7.134588 5.459605 2.517625 2.563769 2.466913 18 O 7.533032 5.464436 2.529072 3.783975 3.704676 19 O 7.952809 6.601969 3.757765 2.597068 2.561074 16 17 18 19 16 H 0.000000 17 S 2.481742 0.000000 18 O 2.564411 1.449209 0.000000 19 O 3.715199 1.448350 2.720601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211000 -0.716463 -0.004361 2 6 0 1.215561 0.724589 -0.027343 3 6 0 2.348148 1.416823 -0.013100 4 6 0 3.453947 0.681090 0.001070 5 6 0 3.449593 -0.689546 0.010509 6 6 0 2.338705 -1.417634 0.010690 7 6 0 -0.346278 -0.791092 0.009457 8 6 0 -0.341937 0.809307 -0.020604 9 1 0 2.299139 2.471622 -0.014557 10 1 0 4.466345 1.104604 0.008509 11 1 0 4.459338 -1.119283 0.024676 12 1 0 2.281583 -2.471797 0.028690 13 1 0 -0.676203 -1.379166 -0.867358 14 1 0 -0.664736 1.433932 -0.883333 15 1 0 -0.697279 1.314735 0.904924 16 1 0 -0.697916 -1.331757 0.926217 17 16 0 -2.587126 -0.001392 0.020646 18 8 0 -3.069281 -1.366251 -0.049303 19 8 0 -3.099306 1.353369 0.017302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9365585 0.4908993 0.4229223 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 329.8770053239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000578 0.000109 -0.000761 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) = 0.408673771034E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0012 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 0.053096753 -0.086825680 0.000632677 2 6 -0.053209095 -0.087878305 -0.001446863 3 6 0.074286349 -0.034941337 0.001666340 4 6 -0.008304612 0.095828143 -0.001959868 5 6 0.007984304 0.095834113 -0.001782964 6 6 -0.073581098 -0.035850612 -0.000152019 7 6 -0.003533000 0.048311572 0.000656051 8 6 0.002896944 0.047619621 -0.006034834 9 1 0.023132564 0.006553522 -0.000094653 10 1 0.010048778 -0.000674390 0.000000079 11 1 -0.010061661 -0.000749168 0.000130157 12 1 -0.023142678 0.006429495 -0.000233327 13 1 0.007007666 -0.001669083 0.000057033 14 1 -0.013315260 -0.002320759 -0.001896198 15 1 -0.003235155 0.003484591 0.003171675 16 1 0.009713260 0.003497458 0.005889439 17 16 -0.000302936 -0.070373460 0.002170499 18 8 0.035486915 0.006209111 -0.001348907 19 8 -0.034968038 0.007515168 0.000575683 ------------------------------------------------------------------- Cartesian Forces: Max 0.095834113 RMS 0.034240908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107195582 RMS 0.020962940 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 4 5 6 7 8 9 10 11 13 12 ITU= 0 1 1 0 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99765. Iteration 1 RMS(Cart)= 0.06166165 RMS(Int)= 0.00321644 Iteration 2 RMS(Cart)= 0.00313119 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72355 -0.01516 -0.02864 0.00000 -0.02864 2.69492 R2 2.50956 0.08051 0.07604 0.00000 0.07604 2.58560 R3 2.94632 -0.02139 -0.06744 0.00000 -0.06744 2.87888 R4 2.50853 0.08126 0.07711 0.00000 0.07711 2.58564 R5 2.94762 -0.02171 -0.07054 0.00000 -0.07054 2.87708 R6 2.51006 0.10709 0.17568 0.00000 0.17568 2.68574 R7 1.99544 0.02279 0.05367 0.00000 0.05367 2.04910 R8 2.59020 0.05228 0.03685 0.00000 0.03685 2.62705 R9 2.07386 0.00327 -0.01578 0.00000 -0.01578 2.05808 R10 2.50998 0.10720 0.17577 0.00000 0.17577 2.68576 R11 2.07393 0.00323 -0.01586 0.00000 -0.01586 2.05807 R12 1.99529 0.02277 0.05380 0.00000 0.05380 2.04909 R13 2.09025 -0.00318 -0.00574 0.00000 -0.00574 2.08451 R14 2.11819 -0.01063 -0.03416 0.00000 -0.03416 2.08403 R15 4.48990 0.02594 0.00000 0.00000 0.00000 4.48990 R16 2.10317 -0.00833 -0.01932 0.00000 -0.01932 2.08385 R17 2.10289 -0.00524 -0.01908 0.00000 -0.01908 2.08381 R18 4.51158 0.02420 0.00000 0.00000 0.00000 4.51158 R19 2.73861 -0.03556 -0.06266 0.00000 -0.06266 2.67595 R20 2.73699 -0.03536 -0.06099 0.00000 -0.06099 2.67600 A1 2.12400 0.00948 0.01267 0.00000 0.01267 2.13667 A2 1.62198 -0.00726 -0.00145 0.00000 -0.00145 1.62053 A3 2.53711 -0.00222 -0.01113 0.00000 -0.01113 2.52597 A4 2.12226 0.00970 0.01425 0.00000 0.01425 2.13651 A5 1.62190 -0.00715 -0.00171 0.00000 -0.00171 1.62018 A6 2.53846 -0.00252 -0.01198 0.00000 -0.01198 2.52649 A7 2.00597 0.00454 0.01274 0.00000 0.01274 2.01871 A8 2.07293 0.00537 0.08200 0.00000 0.08200 2.15493 A9 2.20429 -0.00990 -0.09474 0.00000 -0.09474 2.10954 A10 2.15474 -0.01434 -0.02682 0.00000 -0.02682 2.12792 A11 2.15834 -0.00271 -0.09245 0.00000 -0.09245 2.06589 A12 1.97011 0.01705 0.11927 0.00000 0.11927 2.08938 A13 2.15413 -0.01415 -0.02623 0.00000 -0.02623 2.12790 A14 1.97004 0.01698 0.11936 0.00000 0.11936 2.08940 A15 2.15900 -0.00283 -0.09311 0.00000 -0.09310 2.06589 A16 2.00512 0.00479 0.01354 0.00000 0.01354 2.01866 A17 2.07304 0.00523 0.08199 0.00000 0.08199 2.15503 A18 2.20500 -0.01001 -0.09549 0.00000 -0.09549 2.10950 A19 1.89267 -0.00031 0.03438 0.00000 0.03438 1.92705 A20 1.92162 -0.00310 0.00776 0.00000 0.00777 1.92939 A21 2.75487 0.01581 0.00579 0.00000 0.00579 2.76067 A22 1.87372 0.00211 0.05707 0.00000 0.05708 1.93080 A23 1.46975 -0.00915 -0.06126 0.00000 -0.06126 1.40849 A24 1.43094 -0.00628 -0.01503 0.00000 -0.01503 1.41590 A25 1.89309 0.00115 0.03841 0.00000 0.03842 1.93151 A26 1.92528 -0.00459 0.00780 0.00000 0.00780 1.93308 A27 2.74056 0.01667 0.00790 0.00000 0.00790 2.74845 A28 1.87255 0.00191 0.05493 0.00000 0.05493 1.92748 A29 1.50195 -0.01295 -0.09129 0.00000 -0.09129 1.41067 A30 1.40966 -0.00334 0.00949 0.00000 0.00949 1.41915 A31 0.68540 -0.01807 -0.01055 0.00000 -0.01055 0.67485 A32 1.57133 0.01319 0.07297 0.00000 0.07297 1.64430 A33 2.27104 -0.00550 0.02965 0.00000 0.02966 2.30070 A34 2.25474 -0.00482 0.06440 0.00000 0.06441 2.31914 A35 1.58569 0.01257 0.04102 0.00000 0.04102 1.62671 A36 2.43901 -0.00772 -0.10267 0.00000 -0.10266 2.33634 D1 -0.01894 0.00078 0.01884 0.00000 0.01884 -0.00010 D2 -3.13298 0.00005 -0.01079 0.00000 -0.01079 3.13942 D3 3.11112 0.00100 0.03311 0.00000 0.03310 -3.13896 D4 -0.00292 0.00027 0.00348 0.00000 0.00348 0.00056 D5 0.00634 -0.00027 -0.00561 0.00000 -0.00561 0.00073 D6 3.14011 0.00006 0.00199 0.00000 0.00199 -3.14109 D7 -3.11499 -0.00071 -0.03060 0.00000 -0.03060 3.13759 D8 0.01878 -0.00038 -0.02301 0.00000 -0.02301 -0.00422 D9 2.13137 -0.00081 -0.06221 0.00000 -0.06220 2.06916 D10 -2.10651 -0.00020 0.03478 0.00000 0.03478 -2.07173 D11 -0.00623 -0.00063 0.02049 0.00000 0.02049 0.01426 D12 -1.02749 -0.00033 -0.04095 0.00000 -0.04094 -1.06843 D13 1.01781 0.00029 0.05604 0.00000 0.05604 1.07385 D14 3.11809 -0.00015 0.04176 0.00000 0.04176 -3.12334 D15 0.01855 -0.00066 -0.01913 0.00000 -0.01913 -0.00058 D16 -3.12373 -0.00056 -0.01814 0.00000 -0.01814 3.14131 D17 3.11162 0.00079 0.03299 0.00000 0.03299 -3.13858 D18 -0.03066 0.00089 0.03397 0.00000 0.03397 0.00331 D19 -2.19863 0.00335 0.12846 0.00000 0.12845 -2.07018 D20 2.03835 0.00296 0.03097 0.00000 0.03097 2.06932 D21 0.01789 -0.00005 -0.03397 0.00000 -0.03397 -0.01608 D22 0.98434 0.00185 0.08404 0.00000 0.08404 1.06838 D23 -1.06186 0.00146 -0.01345 0.00000 -0.01345 -1.07531 D24 -3.08232 -0.00155 -0.07838 0.00000 -0.07838 3.12248 D25 -0.00808 0.00048 0.00869 0.00000 0.00869 0.00061 D26 3.13576 0.00030 0.00611 0.00000 0.00611 -3.14132 D27 3.13426 0.00036 0.00765 0.00000 0.00765 -3.14127 D28 -0.00509 0.00018 0.00507 0.00000 0.00507 -0.00002 D29 -0.00386 0.00025 0.00388 0.00000 0.00388 0.00002 D30 -3.13872 -0.00009 -0.00323 0.00000 -0.00323 3.14123 D31 3.13571 0.00040 0.00625 0.00000 0.00625 -3.14123 D32 0.00084 0.00005 -0.00086 0.00000 -0.00086 -0.00002 D33 0.00440 -0.00011 -0.00508 0.00000 -0.00508 -0.00069 D34 -3.12869 -0.00055 -0.01337 0.00000 -0.01337 3.14112 D35 3.13854 0.00033 0.00274 0.00000 0.00274 3.14128 D36 0.00546 -0.00011 -0.00555 0.00000 -0.00555 -0.00009 D37 0.00960 0.00040 -0.02523 0.00000 -0.02523 -0.01563 D38 3.08137 0.00061 0.04366 0.00000 0.04367 3.12503 D39 -0.00495 0.00117 -0.07141 0.00000 -0.07141 -0.07636 D40 -2.19733 0.00196 0.03843 0.00000 0.03843 -2.15890 D41 0.87444 0.00217 0.10732 0.00000 0.10733 0.98176 D42 -2.21188 0.00272 -0.00775 0.00000 -0.00775 -2.21963 D43 2.19242 -0.00284 -0.03615 0.00000 -0.03615 2.15626 D44 -1.01900 -0.00263 0.03274 0.00000 0.03274 -0.98626 D45 2.17787 -0.00207 -0.08234 0.00000 -0.08234 2.09553 D46 -0.01600 -0.00014 0.03248 0.00000 0.03248 0.01649 D47 -0.10613 0.00049 0.12135 0.00000 0.12135 0.01522 D48 3.11447 0.00039 -0.00171 0.00000 -0.00171 3.11276 D49 2.26330 -0.00372 -0.10106 0.00000 -0.10106 2.16224 D50 2.17316 -0.00309 -0.01219 0.00000 -0.01219 2.16097 D51 -0.88942 -0.00319 -0.13526 0.00000 -0.13526 -1.02468 D52 -2.13072 0.00117 -0.02695 0.00000 -0.02695 -2.15767 D53 -2.22086 0.00179 0.06192 0.00000 0.06192 -2.15894 D54 0.99974 0.00170 -0.06114 0.00000 -0.06114 0.93860 Item Value Threshold Converged? Maximum Force 0.107292 0.000450 NO RMS Force 0.020876 0.000300 NO Maximum Displacement 0.246361 0.001800 NO RMS Displacement 0.061202 0.001200 NO Predicted change in Energy=-1.769324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102295 -0.463914 0.013936 2 6 0 -0.676209 -0.462574 0.016563 3 6 0 0.056151 0.693103 0.002177 4 6 0 -0.696469 1.898558 -0.016386 5 6 0 -2.086641 1.897198 -0.018904 6 6 0 -2.836938 0.690248 -0.003038 7 6 0 -2.176650 -1.985339 0.038535 8 6 0 -0.599662 -1.982946 0.040575 9 1 0 1.140283 0.714095 0.004158 10 1 0 -0.157567 2.844894 -0.028571 11 1 0 -2.627363 2.842462 -0.033024 12 1 0 -3.921105 0.709135 -0.004847 13 1 0 -2.690680 -2.330679 0.951383 14 1 0 -0.088309 -2.332528 0.952885 15 1 0 -0.085943 -2.362635 -0.858249 16 1 0 -2.689207 -2.362409 -0.862199 17 16 0 -1.402138 -4.230941 0.089084 18 8 0 -2.703329 -4.789478 0.100991 19 8 0 -0.098421 -4.781465 0.038883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426089 0.000000 3 C 2.449023 1.368264 0.000000 4 C 2.749280 2.361448 1.421232 0.000000 5 C 2.361392 2.749381 2.458016 1.390175 0.000000 6 C 1.368240 2.449109 2.893095 2.458008 1.421241 7 C 1.523439 2.137902 3.487231 4.156755 3.884005 8 C 2.136837 1.522488 2.755505 3.883129 4.155738 9 H 3.449944 2.164335 1.084338 2.185642 3.437049 10 H 3.838227 3.348189 2.162596 1.089089 2.149313 11 H 3.348138 3.838322 3.438346 2.149321 1.089084 12 H 2.164364 3.450031 3.977294 3.437025 2.185623 13 H 2.170210 2.902034 4.193963 4.774924 4.379641 14 H 2.903357 2.172339 3.174770 4.383085 4.777895 15 H 2.903708 2.173464 3.177745 4.386256 4.780530 16 H 2.171718 2.904094 4.197653 4.779356 4.383889 17 S 3.832278 3.838336 5.136183 6.170888 6.167195 18 O 4.367988 4.778959 6.138663 6.983630 6.716123 19 O 4.759976 4.357426 5.476873 6.706968 6.968565 6 7 8 9 10 6 C 0.000000 7 C 2.756170 0.000000 8 C 3.486154 1.576991 0.000000 9 H 3.977300 4.276701 3.209792 0.000000 10 H 3.438340 5.235681 4.848533 2.495153 0.000000 11 H 2.162602 4.849322 5.234649 4.327411 2.469801 12 H 1.084333 3.210171 4.275669 5.061399 4.327384 13 H 3.171483 1.103076 2.307129 4.984391 5.844957 14 H 4.195942 2.306024 1.102724 3.419274 5.270081 15 H 4.197554 2.305999 1.102703 3.422520 5.273695 16 H 3.174696 1.102823 2.307637 4.988031 5.849799 17 S 5.126913 2.375953 2.387426 5.560980 7.185419 18 O 5.482341 2.853854 3.507946 6.713572 8.048684 19 O 6.118895 3.483871 2.843054 5.633540 7.626886 11 12 13 14 15 11 H 0.000000 12 H 2.495124 0.000000 13 H 5.266350 3.415961 0.000000 14 H 5.848019 4.985910 2.602372 0.000000 15 H 5.850884 4.987237 3.171820 1.811386 0.000000 16 H 5.270867 3.418627 1.813860 3.171765 2.603267 17 S 7.179771 5.546023 2.452529 2.465010 2.473939 18 O 7.633494 5.632844 2.601734 3.687907 3.696000 19 O 8.032744 6.690405 3.682230 2.613961 2.579872 16 17 18 19 16 H 0.000000 17 S 2.460264 0.000000 18 O 2.611244 1.416052 0.000000 19 O 3.657315 1.416078 2.605661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180417 -0.710996 0.007791 2 6 0 1.185135 0.715042 -0.003279 3 6 0 2.342649 1.444600 -0.010582 4 6 0 3.546440 0.689110 -0.005686 5 6 0 3.541787 -0.701016 0.005062 6 6 0 2.332941 -1.448393 0.011762 7 6 0 -0.341379 -0.781715 0.006490 8 6 0 -0.335239 0.795223 -0.004899 9 1 0 2.366205 2.528647 -0.019281 10 1 0 4.494140 1.225721 -0.010902 11 1 0 4.485858 -1.243992 0.008174 12 1 0 2.349255 -2.532574 0.019691 13 1 0 -0.701637 -1.300234 -0.898016 14 1 0 -0.697274 1.302080 -0.914860 15 1 0 -0.700138 1.315151 0.896477 16 1 0 -0.706089 -1.288038 0.915798 17 16 0 -2.585626 -0.001936 -0.014891 18 8 0 -3.147394 -1.301783 -0.010721 19 8 0 -3.132207 1.303417 0.035873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9838481 0.4792352 0.4151876 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 328.1859723800 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000577 -0.000108 0.000759 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) = 0.371662687570E-02 A.U. after 7 cycles NFock= 6 Conv=0.53D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010924 -0.000178900 0.000038766 2 6 -0.000012811 -0.000183645 0.000009181 3 6 -0.000073261 0.000226058 -0.000068804 4 6 0.000312836 -0.000012648 0.000010198 5 6 -0.000312399 -0.000013905 0.000009787 6 6 0.000073247 0.000224845 -0.000073661 7 6 -0.010658849 0.031215271 -0.000619423 8 6 0.010489481 0.029817049 -0.000494011 9 1 0.000073980 -0.000069888 0.000005514 10 1 -0.000038725 0.000097430 -0.000006959 11 1 0.000038714 0.000097526 -0.000006733 12 1 -0.000073603 -0.000070893 0.000003579 13 1 -0.000148852 0.000042578 0.000032837 14 1 0.000101365 0.000039597 0.000017343 15 1 0.000049443 -0.000007634 -0.000068940 16 1 -0.000003149 -0.000009232 -0.000057001 17 16 0.000212995 -0.061208309 0.001512213 18 8 0.000131360 0.000032591 -0.000091386 19 8 -0.000172693 -0.000037892 -0.000152500 ------------------------------------------------------------------- Cartesian Forces: Max 0.061208309 RMS 0.010119518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032637006 RMS 0.004351637 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 13 12 14 ITU= 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00012 0.00216 0.00582 0.01043 0.01320 Eigenvalues --- 0.01620 0.01705 0.02034 0.02127 0.02134 Eigenvalues --- 0.02154 0.02192 0.02225 0.02339 0.04225 Eigenvalues --- 0.04402 0.05922 0.11690 0.13417 0.14952 Eigenvalues --- 0.15287 0.15837 0.15997 0.16000 0.16000 Eigenvalues --- 0.20295 0.22000 0.23278 0.24593 0.24622 Eigenvalues --- 0.26906 0.32618 0.33480 0.33654 0.33683 Eigenvalues --- 0.33804 0.35635 0.36961 0.37229 0.37232 Eigenvalues --- 0.37665 0.39001 0.39758 0.42133 0.45436 Eigenvalues --- 0.47718 0.48966 0.73206 0.831361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58158258D-04 EMin=-1.16734318D-04 Quartic linear search produced a step of -0.01517. Iteration 1 RMS(Cart)= 0.05675076 RMS(Int)= 0.03971001 Iteration 2 RMS(Cart)= 0.03368947 RMS(Int)= 0.01082296 Iteration 3 RMS(Cart)= 0.00255481 RMS(Int)= 0.01051001 Iteration 4 RMS(Cart)= 0.00005940 RMS(Int)= 0.01050991 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.01050991 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.01050991 Iteration 1 RMS(Cart)= 0.00018790 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69492 0.00129 0.00000 -0.00203 0.00169 2.69661 R2 2.58560 0.00031 0.00000 0.00931 0.00938 2.59497 R3 2.87888 -0.00003 0.00000 0.00233 0.00248 2.88136 R4 2.58564 0.00033 0.00000 0.00932 0.00939 2.59504 R5 2.87708 0.00026 0.00000 0.00262 0.00284 2.87993 R6 2.68574 -0.00004 0.00001 -0.00364 -0.00369 2.68205 R7 2.04910 0.00007 0.00000 -0.00016 -0.00016 2.04894 R8 2.62705 0.00006 0.00000 0.00998 0.00985 2.63690 R9 2.05808 0.00007 0.00000 0.00203 0.00203 2.06011 R10 2.68576 -0.00005 0.00001 -0.00365 -0.00371 2.68205 R11 2.05807 0.00007 0.00000 0.00204 0.00204 2.06011 R12 2.04909 0.00007 0.00000 -0.00017 -0.00016 2.04893 R13 2.08451 0.00008 0.00000 -0.00083 -0.00083 2.08368 R14 2.08403 0.00005 0.00000 0.00216 0.00215 2.08619 R15 4.48990 0.03264 0.00000 0.00000 0.00000 4.48990 R16 2.08385 0.00005 0.00000 -0.00256 -0.00256 2.08129 R17 2.08381 0.00008 0.00000 0.00365 0.00365 2.08746 R18 4.51158 0.03152 0.00000 0.00000 0.00000 4.51158 R19 2.67595 -0.00013 0.00000 -0.00220 -0.00220 2.67375 R20 2.67600 -0.00014 0.00000 -0.00260 -0.00260 2.67340 A1 2.13667 -0.00033 0.00000 0.00000 -0.00066 2.13602 A2 1.62053 0.00145 0.00000 0.00008 0.00223 1.62277 A3 2.52597 -0.00112 0.00000 -0.00005 -0.00159 2.52439 A4 2.13651 -0.00044 0.00000 -0.00006 -0.00074 2.13577 A5 1.62018 0.00170 0.00000 -0.00009 0.00211 1.62229 A6 2.52649 -0.00126 0.00000 0.00018 -0.00139 2.52510 A7 2.01871 0.00041 0.00000 -0.00033 0.00011 2.01882 A8 2.15493 -0.00028 0.00000 -0.00869 -0.00890 2.14603 A9 2.10954 -0.00013 0.00000 0.00901 0.00879 2.11833 A10 2.12792 0.00000 0.00000 0.00037 0.00060 2.12852 A11 2.06589 0.00009 0.00000 0.00953 0.00940 2.07529 A12 2.08938 -0.00008 0.00000 -0.00989 -0.01001 2.07937 A13 2.12790 -0.00002 0.00000 0.00037 0.00061 2.12850 A14 2.08940 -0.00007 0.00000 -0.00992 -0.01003 2.07936 A15 2.06589 0.00009 0.00000 0.00955 0.00943 2.07532 A16 2.01866 0.00037 0.00000 -0.00035 0.00007 2.01873 A17 2.15503 -0.00026 0.00000 -0.00877 -0.00898 2.14605 A18 2.10950 -0.00011 0.00000 0.00912 0.00890 2.11841 A19 1.92705 0.00001 0.00000 0.00499 0.00665 1.93369 A20 1.92939 0.00009 0.00000 -0.00780 -0.00772 1.92167 A21 2.76067 -0.00045 0.00000 0.00065 -0.00433 2.75634 A22 1.93080 0.00000 0.00000 -0.00690 -0.00684 1.92396 A23 1.40849 0.00023 0.00000 0.01785 0.01838 1.42687 A24 1.41590 0.00014 0.00000 -0.01220 -0.01014 1.40576 A25 1.93151 -0.00003 0.00000 0.00541 0.00700 1.93851 A26 1.93308 0.00000 0.00000 -0.00839 -0.00816 1.92492 A27 2.74845 -0.00014 0.00000 0.00058 -0.00422 2.74423 A28 1.92748 0.00000 0.00000 -0.00652 -0.00651 1.92097 A29 1.41067 0.00012 0.00000 0.01295 0.01356 1.42422 A30 1.41915 0.00006 0.00000 -0.00715 -0.00508 1.41407 A31 0.67485 -0.00256 0.00000 -0.00043 0.00340 0.67825 A32 1.64430 0.00127 0.00000 -0.02510 -0.05468 1.58961 A33 2.30070 -0.00119 0.00000 -0.02063 -0.06681 2.23389 A34 2.31914 -0.00129 0.00000 -0.02542 -0.05922 2.25992 A35 1.62671 0.00137 0.00000 -0.00850 -0.02036 1.60635 A36 2.33634 -0.00008 0.00000 0.01137 -0.07067 2.26568 D1 -0.00010 0.00000 0.00000 0.00220 0.00230 0.00220 D2 3.13942 0.00002 0.00000 0.00934 0.01052 -3.13324 D3 -3.13896 -0.00002 0.00000 -0.00426 -0.00532 3.13891 D4 0.00056 0.00000 0.00000 0.00289 0.00291 0.00347 D5 0.00073 -0.00001 0.00000 -0.00290 -0.00354 -0.00281 D6 -3.14109 -0.00001 0.00000 -0.00211 -0.00273 3.13936 D7 3.13759 0.00003 0.00000 0.00827 0.00961 -3.13598 D8 -0.00422 0.00003 0.00000 0.00906 0.01041 0.00619 D9 2.06916 0.00001 0.00000 0.00098 0.00329 2.07245 D10 -2.07173 0.00008 0.00000 -0.00969 -0.00613 -2.07786 D11 0.01426 -0.00001 0.00000 -0.07231 -0.06899 -0.05473 D12 -1.06843 -0.00003 0.00000 -0.00846 -0.00783 -1.07626 D13 1.07385 0.00005 0.00000 -0.01912 -0.01724 1.05661 D14 -3.12334 -0.00004 0.00000 -0.08175 -0.08010 3.07975 D15 -0.00058 0.00001 0.00000 0.00007 0.00058 0.00000 D16 3.14131 0.00001 0.00000 0.00075 0.00129 -3.14059 D17 -3.13858 -0.00003 0.00000 -0.01229 -0.01364 3.13097 D18 0.00331 -0.00003 0.00000 -0.01162 -0.01293 -0.00962 D19 -2.07018 -0.00005 0.00000 0.00088 -0.00113 -2.07131 D20 2.06932 -0.00003 0.00000 0.01126 0.00798 2.07730 D21 -0.01608 0.00000 0.00000 0.05794 0.05479 0.03871 D22 1.06838 -0.00002 0.00000 0.01133 0.01090 1.07927 D23 -1.07531 0.00000 0.00000 0.02171 0.02000 -1.05531 D24 3.12248 0.00003 0.00000 0.06839 0.06681 -3.09389 D25 0.00061 -0.00001 0.00000 -0.00141 -0.00197 -0.00136 D26 -3.14132 0.00000 0.00000 -0.00052 -0.00069 3.14118 D27 -3.14127 -0.00001 0.00000 -0.00207 -0.00267 3.13925 D28 -0.00002 0.00000 0.00000 -0.00119 -0.00138 -0.00140 D29 0.00002 0.00000 0.00000 0.00061 0.00063 0.00065 D30 3.14123 0.00001 0.00000 0.00082 0.00121 -3.14074 D31 -3.14123 -0.00001 0.00000 -0.00029 -0.00066 3.14130 D32 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D33 -0.00069 0.00001 0.00000 0.00155 0.00213 0.00144 D34 3.14112 0.00001 0.00000 0.00078 0.00134 -3.14072 D35 3.14128 0.00000 0.00000 0.00134 0.00155 -3.14035 D36 -0.00009 0.00000 0.00000 0.00058 0.00076 0.00067 D37 -0.01563 0.00002 0.00000 0.07341 0.06992 0.05429 D38 3.12503 0.00005 0.00000 0.21636 0.21054 -2.94761 D39 -0.07636 -0.00002 0.00000 -0.33948 -0.32616 -0.40252 D40 -2.15890 -0.00006 0.00000 0.00619 0.00250 -2.15640 D41 0.98176 -0.00004 0.00000 0.14914 0.14312 1.12489 D42 -2.21963 -0.00010 0.00000 -0.40670 -0.39358 -2.61321 D43 2.15626 0.00002 0.00000 0.01466 0.01163 2.16789 D44 -0.98626 0.00005 0.00000 0.15761 0.15225 -0.83401 D45 2.09553 -0.00001 0.00000 -0.39823 -0.38445 1.71108 D46 0.01649 -0.00001 0.00000 -0.06444 -0.06113 -0.04464 D47 0.01522 0.00002 0.00000 0.13012 0.12150 0.13672 D48 3.11276 -0.00009 0.00000 -0.37319 -0.37108 2.74168 D49 2.16224 0.00004 0.00000 -0.01185 -0.00846 2.15378 D50 2.16097 0.00007 0.00000 0.18272 0.17418 2.33514 D51 -1.02468 -0.00004 0.00000 -0.32060 -0.31840 -1.34308 D52 -2.15767 0.00000 0.00000 -0.01993 -0.01718 -2.17485 D53 -2.15894 0.00004 0.00000 0.17463 0.16546 -1.99348 D54 0.93860 -0.00008 0.00000 -0.32868 -0.32712 0.61148 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.632780 0.001800 NO RMS Displacement 0.082559 0.001200 NO Predicted change in Energy=-1.232403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099265 -0.472955 0.048091 2 6 0 -0.672367 -0.467475 0.062832 3 6 0 0.058932 0.693872 0.015433 4 6 0 -0.696299 1.893776 -0.049420 5 6 0 -2.091585 1.888248 -0.065434 6 6 0 -2.838562 0.682415 -0.017037 7 6 0 -2.173327 -1.994417 0.115396 8 6 0 -0.588741 -1.987840 0.126454 9 1 0 1.143033 0.709104 0.025194 10 1 0 -0.168753 2.846986 -0.088691 11 1 0 -2.625623 2.837259 -0.116798 12 1 0 -3.922700 0.689018 -0.030801 13 1 0 -2.696908 -2.320766 1.029269 14 1 0 -0.084046 -2.318386 1.047886 15 1 0 -0.056379 -2.379565 -0.758625 16 1 0 -2.685063 -2.389368 -0.779519 17 16 0 -1.389336 -4.236503 0.175066 18 8 0 -2.701519 -4.728717 -0.019375 19 8 0 -0.153983 -4.739901 -0.295969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426984 0.000000 3 C 2.453643 1.373234 0.000000 4 C 2.753040 2.364039 1.419277 0.000000 5 C 2.363943 2.753192 2.461259 1.395388 0.000000 6 C 1.373201 2.453778 2.897698 2.461246 1.419278 7 C 1.524750 2.141774 3.495693 4.162549 3.887733 8 C 2.140724 1.523992 2.761048 3.887086 4.161661 9 H 3.451128 2.163662 1.084252 2.189100 3.444031 10 H 3.842863 3.355927 2.167622 1.090165 2.148722 11 H 3.355854 3.843012 3.437794 2.148718 1.090163 12 H 2.163636 3.451218 3.981903 3.444045 2.189140 13 H 2.175844 2.909889 4.208392 4.788358 4.390967 14 H 2.909693 2.177688 3.187491 4.395593 4.792230 15 H 2.908494 2.170327 3.171510 4.378802 4.778787 16 H 2.168119 2.907606 4.203311 4.778446 4.377229 17 S 3.832025 3.838256 5.141164 6.173412 6.169568 18 O 4.298695 4.720424 6.084881 6.919481 6.645177 19 O 4.702056 4.318690 5.446852 6.660372 6.909400 6 7 8 9 10 6 C 0.000000 7 C 2.761432 0.000000 8 C 3.494646 1.584639 0.000000 9 H 3.981908 4.279650 3.206681 0.000000 10 H 3.437787 5.243964 4.857800 2.510835 0.000000 11 H 2.167636 4.858351 5.243056 4.330355 2.457050 12 H 1.084246 3.206634 4.278502 5.066082 4.330392 13 H 3.183382 1.102635 2.317388 4.993339 5.860638 14 H 4.210252 2.310755 1.101369 3.423057 5.289618 15 H 4.203120 2.322438 1.104636 3.404826 5.270510 16 H 3.168721 1.103962 2.318745 4.990232 5.850510 17 S 5.131561 2.375953 2.387426 5.558272 7.192720 18 O 5.412868 2.788108 3.463742 6.659765 7.988179 19 O 6.056920 3.432878 2.818030 5.610441 7.589733 11 12 13 14 15 11 H 0.000000 12 H 2.510924 0.000000 13 H 5.284295 3.418350 0.000000 14 H 5.864876 4.994327 2.612929 0.000000 15 H 5.850488 4.989425 3.189422 1.807758 0.000000 16 H 5.268810 3.401292 1.810127 3.179581 2.628785 17 S 7.186912 5.542659 2.471731 2.478864 2.469165 18 O 7.566984 5.553672 2.626386 3.714822 3.614107 19 O 7.972105 6.614129 3.751658 2.770302 2.407231 16 17 18 19 16 H 0.000000 17 S 2.449908 0.000000 18 O 2.459806 1.414887 0.000000 19 O 3.487863 1.414702 2.562532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165574 -0.709130 -0.015076 2 6 0 1.176518 0.717030 -0.062334 3 6 0 2.340930 1.444564 -0.037590 4 6 0 3.538215 0.686207 0.038255 5 6 0 3.527352 -0.708319 0.086066 6 6 0 2.318390 -1.451372 0.060911 7 6 0 -0.356496 -0.778614 -0.072830 8 6 0 -0.343823 0.805272 -0.120002 9 1 0 2.360321 2.528093 -0.072113 10 1 0 4.493660 1.210692 0.060586 11 1 0 4.474538 -1.244845 0.144682 12 1 0 2.320854 -2.534934 0.099324 13 1 0 -0.689667 -1.321541 -0.972848 14 1 0 -0.677237 1.290191 -1.050970 15 1 0 -0.728828 1.359195 0.754733 16 1 0 -0.748731 -1.268273 0.835531 17 16 0 -2.595803 0.012783 -0.138774 18 8 0 -3.092083 -1.292656 0.088033 19 8 0 -3.091921 1.260538 0.306599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9666224 0.4831799 0.4196999 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 328.6776413656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000016 0.000202 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344870461146E-02 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706364 0.001747434 0.000122728 2 6 -0.001678628 0.001755608 0.000049070 3 6 -0.002554878 -0.002982073 0.000141141 4 6 -0.002732535 -0.000300151 0.000002513 5 6 0.002747627 -0.000280804 0.000081760 6 6 0.002567987 -0.002940455 0.000371279 7 6 -0.007613465 0.032257213 -0.002359159 8 6 0.007616315 0.030838946 -0.000579808 9 1 -0.000020455 0.000579322 -0.000044326 10 1 0.000332491 -0.000894405 0.000040529 11 1 -0.000331980 -0.000897332 0.000013591 12 1 -0.000005518 0.000575808 -0.000056053 13 1 0.000869388 0.000139851 0.000237046 14 1 -0.000408114 0.000148775 0.000362440 15 1 -0.000841491 0.000342536 -0.000287704 16 1 0.000252692 0.000440586 -0.000419867 17 16 0.000313052 -0.058070346 0.004451539 18 8 -0.006865407 -0.001463959 -0.000144626 19 8 0.006646559 -0.000996555 -0.001982095 ------------------------------------------------------------------- Cartesian Forces: Max 0.058070346 RMS 0.009970841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031612491 RMS 0.004449837 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 14 15 DE= -2.68D-04 DEPred=-1.23D-03 R= 2.17D-01 Trust test= 2.17D-01 RLast= 9.82D-01 DXMaxT set to 8.70D-01 ITU= 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00290 0.00582 0.01082 0.01330 Eigenvalues --- 0.01621 0.01709 0.02035 0.02127 0.02133 Eigenvalues --- 0.02156 0.02190 0.02224 0.02341 0.04256 Eigenvalues --- 0.04481 0.06246 0.11948 0.13386 0.14934 Eigenvalues --- 0.15291 0.15879 0.15999 0.16000 0.16000 Eigenvalues --- 0.20296 0.22000 0.23196 0.23734 0.24612 Eigenvalues --- 0.27241 0.32777 0.33467 0.33654 0.33708 Eigenvalues --- 0.33804 0.35693 0.37114 0.37230 0.37287 Eigenvalues --- 0.37671 0.39104 0.39758 0.42144 0.45540 Eigenvalues --- 0.47719 0.55840 0.75391 0.953051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02059189D-04 EMin= 5.62965107D-04 Quartic linear search produced a step of -0.22333. Iteration 1 RMS(Cart)= 0.01302116 RMS(Int)= 0.00226701 Iteration 2 RMS(Cart)= 0.00032206 RMS(Int)= 0.00224340 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00224340 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224340 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69661 -0.00417 -0.00038 -0.00468 -0.00583 2.69078 R2 2.59497 -0.00388 -0.00209 -0.00204 -0.00415 2.59082 R3 2.88136 -0.00203 -0.00055 -0.00298 -0.00356 2.87780 R4 2.59504 -0.00387 -0.00210 -0.00204 -0.00415 2.59089 R5 2.87993 -0.00172 -0.00063 -0.00287 -0.00355 2.87637 R6 2.68205 -0.00152 0.00083 0.00039 0.00122 2.68327 R7 2.04894 -0.00001 0.00004 0.00089 0.00093 2.04987 R8 2.63690 -0.00339 -0.00220 -0.00171 -0.00389 2.63302 R9 2.06011 -0.00062 -0.00045 -0.00041 -0.00086 2.05925 R10 2.68205 -0.00153 0.00083 0.00038 0.00123 2.68327 R11 2.06011 -0.00062 -0.00046 -0.00040 -0.00086 2.05925 R12 2.04893 0.00001 0.00004 0.00094 0.00098 2.04991 R13 2.08368 -0.00026 0.00019 -0.00051 -0.00032 2.08335 R14 2.08619 0.00007 -0.00048 0.00073 0.00025 2.08644 R15 4.48990 0.03161 0.00000 0.00000 0.00000 4.48990 R16 2.08129 0.00007 0.00057 -0.00072 -0.00015 2.08114 R17 2.08746 -0.00030 -0.00082 0.00082 0.00001 2.08747 R18 4.51158 0.03038 0.00000 0.00000 0.00000 4.51158 R19 2.67375 0.00690 0.00049 0.00835 0.00884 2.68259 R20 2.67340 0.00682 0.00058 0.00811 0.00869 2.68209 A1 2.13602 0.00040 0.00015 0.00020 0.00048 2.13650 A2 1.62277 0.00018 -0.00050 0.00100 0.00005 1.62282 A3 2.52439 -0.00058 0.00035 -0.00121 -0.00053 2.52386 A4 2.13577 0.00028 0.00017 0.00014 0.00045 2.13622 A5 1.62229 0.00042 -0.00047 0.00093 0.00000 1.62229 A6 2.52510 -0.00070 0.00031 -0.00111 -0.00047 2.52462 A7 2.01882 0.00008 -0.00002 0.00090 0.00079 2.01961 A8 2.14603 0.00055 0.00199 0.00103 0.00307 2.14910 A9 2.11833 -0.00064 -0.00196 -0.00194 -0.00385 2.11448 A10 2.12852 -0.00039 -0.00014 -0.00107 -0.00125 2.12728 A11 2.07529 -0.00055 -0.00210 -0.00139 -0.00347 2.07183 A12 2.07937 0.00094 0.00224 0.00246 0.00472 2.08408 A13 2.12850 -0.00041 -0.00014 -0.00105 -0.00123 2.12727 A14 2.07936 0.00096 0.00224 0.00247 0.00473 2.08410 A15 2.07532 -0.00055 -0.00211 -0.00142 -0.00350 2.07182 A16 2.01873 0.00004 -0.00002 0.00087 0.00077 2.01949 A17 2.14605 0.00057 0.00200 0.00100 0.00305 2.14910 A18 2.11841 -0.00061 -0.00199 -0.00188 -0.00382 2.11459 A19 1.93369 -0.00044 -0.00148 0.00031 -0.00161 1.93209 A20 1.92167 -0.00081 0.00172 -0.00380 -0.00200 1.91967 A21 2.75634 0.00229 0.00097 -0.00146 0.00052 2.75686 A22 1.92396 0.00043 0.00153 0.00262 0.00414 1.92810 A23 1.42687 -0.00100 -0.00411 0.00480 0.00063 1.42750 A24 1.40576 -0.00026 0.00227 -0.00047 0.00133 1.40709 A25 1.93851 -0.00060 -0.00156 0.00287 0.00089 1.93940 A26 1.92492 -0.00068 0.00182 -0.00591 -0.00406 1.92086 A27 2.74423 0.00261 0.00094 -0.00138 0.00054 2.74477 A28 1.92097 0.00043 0.00145 0.00299 0.00444 1.92541 A29 1.42422 -0.00091 -0.00303 0.00605 0.00294 1.42716 A30 1.41407 -0.00070 0.00113 -0.00259 -0.00194 1.41213 A31 0.67825 -0.00548 -0.00076 0.00013 -0.00142 0.67683 A32 1.58961 0.00198 0.01221 -0.03333 -0.01498 1.57463 A33 2.23389 -0.00383 0.01492 -0.04683 -0.02286 2.21103 A34 2.25992 -0.00341 0.01323 -0.03477 -0.01465 2.24527 A35 1.60635 0.00129 0.00455 -0.01460 -0.00760 1.59875 A36 2.26568 0.00146 0.01578 -0.03055 0.00292 2.26860 D1 0.00220 -0.00009 -0.00051 -0.00273 -0.00327 -0.00107 D2 -3.13324 -0.00001 -0.00235 0.00165 -0.00106 -3.13430 D3 3.13891 -0.00010 0.00119 -0.00409 -0.00259 3.13632 D4 0.00347 -0.00002 -0.00065 0.00028 -0.00038 0.00309 D5 -0.00281 0.00004 0.00079 0.00073 0.00171 -0.00110 D6 3.13936 0.00000 0.00061 -0.00017 0.00063 3.13999 D7 -3.13598 0.00004 -0.00215 0.00307 0.00053 -3.13545 D8 0.00619 0.00001 -0.00233 0.00218 -0.00055 0.00564 D9 2.07245 0.00010 -0.00073 -0.00745 -0.00892 2.06353 D10 -2.07786 -0.00020 0.00137 -0.00651 -0.00613 -2.08399 D11 -0.05473 0.00029 0.01541 -0.02143 -0.00700 -0.06173 D12 -1.07626 0.00010 0.00175 -0.00943 -0.00792 -1.08419 D13 1.05661 -0.00021 0.00385 -0.00849 -0.00513 1.05148 D14 3.07975 0.00028 0.01789 -0.02341 -0.00601 3.07374 D15 0.00000 0.00009 -0.00013 0.00291 0.00263 0.00263 D16 -3.14059 0.00007 -0.00029 0.00241 0.00197 -3.13862 D17 3.13097 -0.00005 0.00305 -0.00463 -0.00118 3.12978 D18 -0.00962 -0.00006 0.00289 -0.00513 -0.00185 -0.01147 D19 -2.07131 -0.00042 0.00025 -0.00576 -0.00485 -2.07616 D20 2.07730 -0.00009 -0.00178 -0.00742 -0.00829 2.06901 D21 0.03871 -0.00022 -0.01224 0.01961 0.00830 0.04701 D22 1.07927 -0.00031 -0.00243 0.00062 -0.00163 1.07765 D23 -1.05531 0.00002 -0.00447 -0.00105 -0.00507 -1.06037 D24 -3.09389 -0.00010 -0.01492 0.02598 0.01152 -3.08237 D25 -0.00136 -0.00003 0.00044 -0.00138 -0.00078 -0.00213 D26 3.14118 -0.00002 0.00015 -0.00074 -0.00053 3.14064 D27 3.13925 -0.00002 0.00060 -0.00089 -0.00012 3.13913 D28 -0.00140 0.00000 0.00031 -0.00025 0.00012 -0.00128 D29 0.00065 -0.00002 -0.00014 -0.00046 -0.00061 0.00004 D30 -3.14074 0.00002 -0.00027 0.00082 0.00044 -3.14030 D31 3.14130 -0.00004 0.00015 -0.00111 -0.00086 3.14044 D32 -0.00010 0.00001 0.00002 0.00017 0.00019 0.00009 D33 0.00144 0.00002 -0.00048 0.00079 0.00014 0.00158 D34 -3.14072 0.00005 -0.00030 0.00166 0.00120 -3.13952 D35 -3.14035 -0.00003 -0.00035 -0.00050 -0.00090 -3.14125 D36 0.00067 0.00001 -0.00017 0.00038 0.00016 0.00083 D37 0.05429 -0.00033 -0.01562 0.02236 0.00776 0.06205 D38 -2.94761 -0.00040 -0.04702 0.03821 -0.00774 -2.95535 D39 -0.40252 0.00040 0.07284 -0.11751 -0.04793 -0.45045 D40 -2.15640 0.00024 -0.00056 0.00958 0.01006 -2.14633 D41 1.12489 0.00018 -0.03196 0.02544 -0.00544 1.11945 D42 -2.61321 0.00098 0.08790 -0.13029 -0.04563 -2.65883 D43 2.16789 -0.00050 -0.00260 0.00790 0.00621 2.17410 D44 -0.83401 -0.00057 -0.03400 0.02375 -0.00929 -0.84330 D45 1.71108 0.00023 0.08586 -0.13197 -0.04948 1.66160 D46 -0.04464 0.00030 0.01365 -0.02110 -0.00841 -0.05306 D47 0.13672 -0.00031 -0.02714 -0.00556 -0.03051 0.10622 D48 2.74168 -0.00028 0.08287 -0.14006 -0.05747 2.68421 D49 2.15378 -0.00003 0.00189 0.00257 0.00351 2.15729 D50 2.33514 -0.00064 -0.03890 0.01811 -0.01859 2.31656 D51 -1.34308 -0.00061 0.07111 -0.11639 -0.04555 -1.38863 D52 -2.17485 0.00078 0.00384 0.00486 0.00787 -2.16698 D53 -1.99348 0.00017 -0.03695 0.02039 -0.01423 -2.00771 D54 0.61148 0.00020 0.07306 -0.11410 -0.04120 0.57029 Item Value Threshold Converged? Maximum Force 0.006896 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.104466 0.001800 NO RMS Displacement 0.013181 0.001200 NO Predicted change in Energy=-1.462165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096554 -0.476009 0.048142 2 6 0 -0.672837 -0.469143 0.069894 3 6 0 0.056983 0.690463 0.020703 4 6 0 -0.697916 1.890994 -0.050307 5 6 0 -2.091078 1.884196 -0.071014 6 6 0 -2.835999 0.676345 -0.022246 7 6 0 -2.169492 -1.995508 0.118286 8 6 0 -0.588194 -1.987386 0.137716 9 1 0 1.141481 0.709504 0.033850 10 1 0 -0.166798 2.841651 -0.090619 11 1 0 -2.630026 2.829622 -0.127320 12 1 0 -3.920570 0.684699 -0.040967 13 1 0 -2.689448 -2.318791 1.035107 14 1 0 -0.083515 -2.315880 1.059796 15 1 0 -0.058003 -2.377272 -0.749480 16 1 0 -2.682334 -2.390442 -0.776166 17 16 0 -1.385232 -4.237430 0.180532 18 8 0 -2.710814 -4.711938 -0.000704 19 8 0 -0.162145 -4.722892 -0.351250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423900 0.000000 3 C 2.449312 1.371037 0.000000 4 C 2.751106 2.363329 1.419926 0.000000 5 C 2.363217 2.751267 2.459182 1.393332 0.000000 6 C 1.371005 2.449470 2.893335 2.459179 1.419926 7 C 1.522864 2.138248 3.490150 4.159189 3.885111 8 C 2.137156 1.522112 2.756958 3.884485 4.158290 9 H 3.448263 2.163853 1.084745 2.187780 3.440978 10 H 3.840584 3.353088 2.165660 1.089707 2.149409 11 H 3.352995 3.840747 3.437722 2.149419 1.089709 12 H 2.163843 3.448392 3.978034 3.441036 2.187861 13 H 2.172894 2.901646 4.198512 4.781905 4.387100 14 H 2.908762 2.176612 3.183952 4.394041 4.790582 15 H 2.899429 2.165721 3.165027 4.372233 4.770096 16 H 2.165104 2.906077 4.198908 4.774461 4.372568 17 S 3.830378 3.836630 5.137086 6.171164 6.167317 18 O 4.280513 4.707402 6.070180 6.903109 6.625556 19 O 4.683745 4.304945 5.430541 6.642372 6.888608 6 7 8 9 10 6 C 0.000000 7 C 2.757314 0.000000 8 C 3.489081 1.581439 0.000000 9 H 3.978014 4.276302 3.205586 0.000000 10 H 3.437712 5.239516 4.852763 2.504623 0.000000 11 H 2.165656 4.853277 5.238597 4.329566 2.463531 12 H 1.084764 3.205486 4.275125 5.062664 4.329632 13 H 3.179672 1.102464 2.308768 4.984888 5.853306 14 H 4.207184 2.310926 1.101290 3.421422 5.284933 15 H 4.191743 2.314551 1.104640 3.403021 5.261472 16 H 3.161834 1.104095 2.320142 4.988722 5.845742 17 S 5.127478 2.375953 2.387426 5.556794 7.188289 18 O 5.389780 2.772396 3.456568 6.650820 7.970998 19 O 6.034029 3.418849 2.811334 5.599882 7.569033 11 12 13 14 15 11 H 0.000000 12 H 2.504727 0.000000 13 H 5.278345 3.419729 0.000000 14 H 5.862606 4.993810 2.606051 0.000000 15 H 5.840730 4.979666 3.180043 1.810497 0.000000 16 H 5.260495 3.395620 1.812704 3.182794 2.624500 17 S 7.182445 5.541150 2.472337 2.481920 2.467114 18 O 7.543055 5.530715 2.607779 3.710587 3.612304 19 O 7.948651 6.592728 3.753525 2.791226 2.381463 16 17 18 19 16 H 0.000000 17 S 2.451349 0.000000 18 O 2.447753 1.419567 0.000000 19 O 3.460091 1.419299 2.572687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160786 -0.706904 -0.011755 2 6 0 1.174024 0.715606 -0.073250 3 6 0 2.337143 1.441094 -0.049467 4 6 0 3.534536 0.682875 0.037371 5 6 0 3.521500 -0.709121 0.096968 6 6 0 2.310072 -1.449468 0.074238 7 6 0 -0.359326 -0.774677 -0.073249 8 6 0 -0.344106 0.805410 -0.136823 9 1 0 2.361053 2.524704 -0.092948 10 1 0 4.487767 1.210468 0.058728 11 1 0 4.464710 -1.250696 0.164188 12 1 0 2.313580 -2.533122 0.123174 13 1 0 -0.689058 -1.318477 -0.973796 14 1 0 -0.674416 1.285713 -1.071192 15 1 0 -0.727614 1.361943 0.736917 16 1 0 -0.752589 -1.260535 0.836867 17 16 0 -2.597917 0.017996 -0.147631 18 8 0 -3.077629 -1.299789 0.072573 19 8 0 -3.075438 1.257686 0.351921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9586099 0.4849660 0.4213612 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 328.9118618165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000082 0.000190 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) = 0.323690651675E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792787 0.001489079 0.000268577 2 6 0.000832811 0.001520458 0.000118533 3 6 -0.000780781 -0.001062648 0.000220615 4 6 -0.001369182 -0.000325233 -0.000008826 5 6 0.001382148 -0.000317190 0.000021904 6 6 0.000773834 -0.001047711 0.000152927 7 6 -0.009087282 0.031062182 -0.001456049 8 6 0.009110291 0.029519114 -0.001472508 9 1 -0.000160713 0.000329770 -0.000031082 10 1 0.000158999 -0.000494703 0.000023997 11 1 -0.000159614 -0.000494029 0.000031506 12 1 0.000143241 0.000327236 -0.000024748 13 1 0.000026546 -0.000068533 0.000274139 14 1 -0.000527582 -0.000067205 0.000260004 15 1 0.000010935 0.000116711 -0.000334766 16 1 0.000396929 0.000158108 -0.000344942 17 16 0.000009655 -0.060100748 0.002636093 18 8 -0.002162636 -0.000582791 0.000380013 19 8 0.002195187 0.000038131 -0.000715388 ------------------------------------------------------------------- Cartesian Forces: Max 0.060100748 RMS 0.009956699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032082348 RMS 0.004303946 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.12D-04 DEPred=-1.46D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.4637D+00 4.0310D-01 Trust test= 1.45D+00 RLast= 1.34D-01 DXMaxT set to 8.70D-01 ITU= 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00253 0.00591 0.01169 0.01341 Eigenvalues --- 0.01622 0.01714 0.02037 0.02127 0.02133 Eigenvalues --- 0.02156 0.02191 0.02224 0.02347 0.04258 Eigenvalues --- 0.04387 0.05693 0.11372 0.13373 0.14936 Eigenvalues --- 0.15324 0.15852 0.16000 0.16000 0.16001 Eigenvalues --- 0.20337 0.22000 0.23160 0.23439 0.24609 Eigenvalues --- 0.28600 0.33028 0.33449 0.33654 0.33804 Eigenvalues --- 0.33864 0.35775 0.37025 0.37230 0.37546 Eigenvalues --- 0.37781 0.39267 0.39759 0.42132 0.45539 Eigenvalues --- 0.47719 0.51196 0.72593 0.826471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24412519D-04 EMin= 4.96033438D-04 Quartic linear search produced a step of 0.43038. Iteration 1 RMS(Cart)= 0.03732544 RMS(Int)= 0.00294073 Iteration 2 RMS(Cart)= 0.00248307 RMS(Int)= 0.00192295 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00192293 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00192293 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69078 0.00031 -0.00251 0.00452 0.00261 2.69339 R2 2.59082 -0.00161 -0.00179 -0.00625 -0.00803 2.58279 R3 2.87780 -0.00020 -0.00153 0.00208 0.00055 2.87835 R4 2.59089 -0.00160 -0.00179 -0.00628 -0.00806 2.58283 R5 2.87637 0.00010 -0.00153 0.00180 0.00033 2.87670 R6 2.68327 -0.00088 0.00053 0.00227 0.00280 2.68607 R7 2.04987 -0.00016 0.00040 -0.00015 0.00025 2.05012 R8 2.63302 -0.00159 -0.00167 -0.00664 -0.00832 2.62469 R9 2.05925 -0.00035 -0.00037 -0.00142 -0.00179 2.05746 R10 2.68327 -0.00090 0.00053 0.00229 0.00281 2.68608 R11 2.05925 -0.00035 -0.00037 -0.00141 -0.00178 2.05747 R12 2.04991 -0.00014 0.00042 -0.00012 0.00030 2.05021 R13 2.08335 0.00024 -0.00014 0.00251 0.00237 2.08572 R14 2.08644 0.00004 0.00011 -0.00040 -0.00029 2.08615 R15 4.48990 0.03208 0.00000 0.00000 0.00000 4.48990 R16 2.08114 0.00000 -0.00006 0.00194 0.00188 2.08301 R17 2.08747 0.00023 0.00000 0.00016 0.00016 2.08763 R18 4.51158 0.03085 0.00000 0.00000 0.00000 4.51158 R19 2.68259 0.00217 0.00381 0.00030 0.00410 2.68670 R20 2.68209 0.00215 0.00374 0.00052 0.00426 2.68635 A1 2.13650 -0.00006 0.00021 0.00011 0.00022 2.13672 A2 1.62282 0.00068 0.00002 -0.00382 -0.00350 1.61932 A3 2.52386 -0.00063 -0.00023 0.00371 0.00328 2.52714 A4 2.13622 -0.00017 0.00019 0.00020 0.00028 2.13650 A5 1.62229 0.00091 0.00000 -0.00392 -0.00360 1.61870 A6 2.52462 -0.00073 -0.00020 0.00381 0.00337 2.52799 A7 2.01961 0.00000 0.00034 -0.00076 -0.00035 2.01926 A8 2.14910 0.00034 0.00132 0.00643 0.00771 2.15681 A9 2.11448 -0.00034 -0.00166 -0.00567 -0.00736 2.10711 A10 2.12728 0.00015 -0.00054 0.00059 0.00009 2.12736 A11 2.07183 -0.00046 -0.00149 -0.00663 -0.00814 2.06369 A12 2.08408 0.00032 0.00203 0.00604 0.00805 2.09213 A13 2.12727 0.00013 -0.00053 0.00060 0.00011 2.12738 A14 2.08410 0.00033 0.00204 0.00606 0.00808 2.09217 A15 2.07182 -0.00046 -0.00151 -0.00666 -0.00819 2.06363 A16 2.01949 -0.00005 0.00033 -0.00074 -0.00035 2.01914 A17 2.14910 0.00036 0.00131 0.00643 0.00772 2.15682 A18 2.11459 -0.00031 -0.00164 -0.00570 -0.00737 2.10722 A19 1.93209 -0.00017 -0.00069 -0.00388 -0.00413 1.92795 A20 1.91967 -0.00028 -0.00086 0.00070 -0.00027 1.91941 A21 2.75686 0.00090 0.00023 0.00678 0.00615 2.76302 A22 1.92810 0.00020 0.00178 0.00435 0.00614 1.93423 A23 1.42750 -0.00039 0.00027 -0.00706 -0.00671 1.42079 A24 1.40709 -0.00018 0.00057 0.00192 0.00291 1.41000 A25 1.93940 -0.00013 0.00038 -0.00921 -0.00840 1.93100 A26 1.92086 -0.00042 -0.00175 0.00669 0.00472 1.92558 A27 2.74477 0.00129 0.00023 0.00688 0.00620 2.75097 A28 1.92541 0.00020 0.00191 0.00447 0.00640 1.93182 A29 1.42716 -0.00071 0.00126 -0.01334 -0.01206 1.41510 A30 1.41213 -0.00017 -0.00084 0.00796 0.00738 1.41951 A31 0.67683 -0.00377 -0.00061 -0.00413 -0.00417 0.67265 A32 1.57463 0.00188 -0.00645 0.04240 0.03118 1.60581 A33 2.21103 -0.00248 -0.00984 0.04917 0.03179 2.24282 A34 2.24527 -0.00185 -0.00631 0.04721 0.03290 2.27817 A35 1.59875 0.00096 -0.00327 0.01602 0.00860 1.60735 A36 2.26860 0.00052 0.00126 0.08007 0.06693 2.33553 D1 -0.00107 0.00005 -0.00141 0.00730 0.00588 0.00481 D2 -3.13430 0.00007 -0.00045 0.00010 -0.00001 -3.13430 D3 3.13632 0.00002 -0.00112 0.00814 0.00667 -3.14020 D4 0.00309 0.00004 -0.00016 0.00094 0.00078 0.00387 D5 -0.00110 -0.00004 0.00073 -0.00367 -0.00310 -0.00420 D6 3.13999 -0.00003 0.00027 -0.00198 -0.00188 3.13811 D7 -3.13545 0.00001 0.00023 -0.00508 -0.00442 -3.13987 D8 0.00564 0.00002 -0.00023 -0.00339 -0.00320 0.00244 D9 2.06353 0.00015 -0.00384 0.01693 0.01384 2.07737 D10 -2.08399 0.00010 -0.00264 0.02029 0.01863 -2.06536 D11 -0.06173 0.00017 -0.00301 0.03915 0.03710 -0.02463 D12 -1.08419 0.00011 -0.00341 0.01812 0.01496 -1.06923 D13 1.05148 0.00005 -0.00221 0.02148 0.01975 1.07123 D14 3.07374 0.00013 -0.00258 0.04034 0.03822 3.11196 D15 0.00263 -0.00003 0.00113 -0.00598 -0.00467 -0.00203 D16 -3.13862 0.00000 0.00085 -0.00388 -0.00285 -3.14147 D17 3.12978 -0.00004 -0.00051 0.00637 0.00548 3.13526 D18 -0.01147 -0.00002 -0.00080 0.00847 0.00730 -0.00418 D19 -2.07616 -0.00005 -0.00209 0.01590 0.01305 -2.06311 D20 2.06901 0.00008 -0.00357 0.01186 0.00740 2.07641 D21 0.04701 -0.00025 0.00357 -0.04188 -0.03927 0.00774 D22 1.07765 -0.00004 -0.00070 0.00546 0.00447 1.08212 D23 -1.06037 0.00009 -0.00218 0.00142 -0.00118 -1.06155 D24 -3.08237 -0.00024 0.00496 -0.05232 -0.04785 -3.13022 D25 -0.00213 0.00000 -0.00033 0.00179 0.00129 -0.00084 D26 3.14064 0.00001 -0.00023 0.00209 0.00180 -3.14074 D27 3.13913 -0.00003 -0.00005 -0.00026 -0.00047 3.13866 D28 -0.00128 -0.00001 0.00005 0.00004 0.00004 -0.00124 D29 0.00004 0.00001 -0.00026 0.00145 0.00119 0.00123 D30 -3.14030 0.00001 0.00019 -0.00017 0.00013 -3.14017 D31 3.14044 0.00000 -0.00037 0.00114 0.00066 3.14110 D32 0.00009 -0.00001 0.00008 -0.00048 -0.00039 -0.00030 D33 0.00158 0.00001 0.00006 -0.00051 -0.00027 0.00131 D34 -3.13952 0.00000 0.00052 -0.00216 -0.00146 -3.14098 D35 -3.14125 0.00001 -0.00039 0.00111 0.00077 -3.14048 D36 0.00083 0.00000 0.00007 -0.00054 -0.00041 0.00042 D37 0.06205 -0.00025 0.00334 -0.04236 -0.04002 0.02204 D38 -2.95535 -0.00033 -0.00333 -0.13395 -0.13731 -3.09266 D39 -0.45045 0.00036 -0.02063 0.09794 0.07945 -0.37099 D40 -2.14633 -0.00007 0.00433 -0.02043 -0.01709 -2.16343 D41 1.11945 -0.00015 -0.00234 -0.11202 -0.11438 1.00506 D42 -2.65883 0.00054 -0.01964 0.11986 0.10238 -2.55646 D43 2.17410 -0.00041 0.00267 -0.02620 -0.02441 2.14970 D44 -0.84330 -0.00049 -0.00400 -0.11778 -0.12170 -0.96500 D45 1.66160 0.00020 -0.02129 0.11410 0.09506 1.75667 D46 -0.05306 0.00028 -0.00362 0.04350 0.04087 -0.01218 D47 0.10622 -0.00006 -0.01313 -0.06830 -0.08303 0.02319 D48 2.68421 -0.00005 -0.02474 0.16568 0.14059 2.82481 D49 2.15729 -0.00009 0.00151 -0.01175 -0.00932 2.14797 D50 2.31656 -0.00044 -0.00800 -0.12356 -0.13321 2.18334 D51 -1.38863 -0.00043 -0.01960 0.11043 0.09041 -1.29822 D52 -2.16698 0.00032 0.00339 -0.00579 -0.00156 -2.16855 D53 -2.00771 -0.00003 -0.00612 -0.11760 -0.12546 -2.13317 D54 0.57029 -0.00002 -0.01773 0.11639 0.09816 0.66844 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.212903 0.001800 NO RMS Displacement 0.036815 0.001200 NO Predicted change in Energy=-2.185092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098854 -0.470228 0.031733 2 6 0 -0.673685 -0.465585 0.048905 3 6 0 0.055559 0.690018 0.019702 4 6 0 -0.698774 1.893650 -0.031724 5 6 0 -2.087548 1.888917 -0.051832 6 6 0 -2.834878 0.680224 -0.020668 7 6 0 -2.168402 -1.990928 0.083105 8 6 0 -0.596408 -1.985173 0.096135 9 1 0 1.140064 0.715576 0.031935 10 1 0 -0.159322 2.839029 -0.057222 11 1 0 -2.632514 2.830593 -0.092747 12 1 0 -3.919516 0.698367 -0.037705 13 1 0 -2.698163 -2.322464 0.992846 14 1 0 -0.100814 -2.320405 1.021896 15 1 0 -0.064864 -2.370212 -0.792475 16 1 0 -2.666436 -2.376485 -0.823534 17 16 0 -1.392044 -4.235524 0.147984 18 8 0 -2.717796 -4.747799 0.111959 19 8 0 -0.128099 -4.746786 -0.254342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425280 0.000000 3 C 2.447001 1.366773 0.000000 4 C 2.748121 2.360746 1.421405 0.000000 5 C 2.360651 2.748242 2.456702 1.388928 0.000000 6 C 1.366753 2.447135 2.890735 2.456718 1.421411 7 C 1.523157 2.135889 3.483891 4.154869 3.883033 8 C 2.134608 1.522285 2.754551 3.882280 4.153789 9 H 3.449163 2.164513 1.084876 2.184774 3.435292 10 H 3.836780 3.346088 2.161097 1.088761 2.149605 11 H 3.345999 3.836908 3.438087 2.149636 1.088768 12 H 2.164542 3.449304 3.975498 3.435391 2.184883 13 H 2.171103 2.904744 4.195837 4.777334 4.381773 14 H 2.897541 2.171463 3.176711 4.384739 4.776860 15 H 2.902822 2.169375 3.168460 4.377340 4.772838 16 H 2.165051 2.895470 4.186137 4.767883 4.373132 17 S 3.832826 3.839049 5.135463 6.170875 6.167044 18 O 4.322863 4.745495 6.104905 6.943050 6.668586 19 O 4.717485 4.326466 5.446803 6.668629 6.921922 6 7 8 9 10 6 C 0.000000 7 C 2.754998 0.000000 8 C 3.482633 1.572058 0.000000 9 H 3.975447 4.274778 3.211464 0.000000 10 H 3.438077 5.233028 4.846390 2.491066 0.000000 11 H 2.161073 4.846998 5.231922 4.326799 2.473462 12 H 1.084923 3.211433 4.273447 5.060089 4.326878 13 H 3.172072 1.103718 2.309812 4.988490 5.847168 14 H 4.191160 2.294516 1.102283 3.425928 5.271402 15 H 4.192114 2.309841 1.104727 3.413735 5.261721 16 H 3.164875 1.103941 2.298681 4.978164 5.837332 17 S 5.125894 2.375953 2.387426 5.562233 7.184081 18 O 5.430905 2.811228 3.483194 6.688644 8.008394 19 O 6.069077 3.445498 2.822880 5.614943 7.588440 11 12 13 14 15 11 H 0.000000 12 H 2.491143 0.000000 13 H 5.266576 3.417479 0.000000 14 H 5.846770 4.981789 2.597513 0.000000 15 H 5.842159 4.984395 3.181811 1.815410 0.000000 16 H 5.258219 3.412104 1.817461 3.160882 2.601765 17 S 7.178212 5.546700 2.465672 2.469550 2.474926 18 O 7.581636 5.579181 2.580426 3.683588 3.675455 19 O 7.982160 6.638634 3.746738 2.741687 2.437558 16 17 18 19 16 H 0.000000 17 S 2.454373 0.000000 18 O 2.549689 1.421739 0.000000 19 O 3.519299 1.421553 2.615475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169916 -0.708580 0.009030 2 6 0 1.180041 0.715249 -0.054483 3 6 0 2.338744 1.440127 -0.059622 4 6 0 3.539808 0.682739 0.005212 5 6 0 3.529764 -0.704618 0.070477 6 6 0 2.317884 -1.447409 0.074733 7 6 0 -0.351461 -0.773279 -0.026063 8 6 0 -0.339604 0.797425 -0.090217 9 1 0 2.368480 2.523545 -0.107322 10 1 0 4.487512 1.218703 0.004471 11 1 0 4.469616 -1.251975 0.120414 12 1 0 2.331891 -2.530990 0.126836 13 1 0 -0.693568 -1.330869 -0.915023 14 1 0 -0.681497 1.264137 -1.028469 15 1 0 -0.714225 1.359164 0.784156 16 1 0 -0.730508 -1.239979 0.899788 17 16 0 -2.593473 0.010120 -0.095483 18 8 0 -3.110635 -1.311570 -0.011689 19 8 0 -3.095950 1.288623 0.270248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9632936 0.4826201 0.4185715 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 328.5914294079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001515 0.000044 -0.000008 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) = 0.343405664631E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424675 -0.000727703 0.000042755 2 6 0.000463986 -0.000742074 0.000174065 3 6 0.001289602 0.001102039 -0.000155786 4 6 0.000986351 0.000169866 -0.000034157 5 6 -0.000996009 0.000163855 -0.000009745 6 6 -0.001324194 0.001098307 0.000154094 7 6 -0.013107236 0.030741037 -0.003222165 8 6 0.012947344 0.029575369 0.000828777 9 1 -0.000106090 -0.000230456 0.000022712 10 1 -0.000122877 0.000387476 0.000018792 11 1 0.000122220 0.000385566 -0.000022063 12 1 0.000120455 -0.000225764 0.000018322 13 1 0.000538773 -0.000237843 -0.000243433 14 1 0.000798426 -0.000211910 -0.000128640 15 1 -0.000365324 -0.000080954 0.000280698 16 1 -0.000860305 -0.000166401 0.000155088 17 16 -0.000052364 -0.062655314 0.002404685 18 8 0.005046849 0.000747783 -0.000606762 19 8 -0.004954934 0.000907121 0.000322765 ------------------------------------------------------------------- Cartesian Forces: Max 0.062655314 RMS 0.010400369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032853970 RMS 0.004488197 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= 1.97D-04 DEPred=-2.19D-04 R=-9.02D-01 Trust test=-9.02D-01 RLast= 4.15D-01 DXMaxT set to 4.35D-01 ITU= -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00252 0.00564 0.01262 0.01427 Eigenvalues --- 0.01620 0.01730 0.02039 0.02127 0.02134 Eigenvalues --- 0.02157 0.02192 0.02226 0.02348 0.04244 Eigenvalues --- 0.04329 0.05822 0.11276 0.13443 0.14967 Eigenvalues --- 0.15381 0.15829 0.16000 0.16000 0.16001 Eigenvalues --- 0.20355 0.22000 0.23294 0.23685 0.24617 Eigenvalues --- 0.28677 0.33029 0.33477 0.33654 0.33804 Eigenvalues --- 0.33861 0.35806 0.37205 0.37230 0.37548 Eigenvalues --- 0.37804 0.39255 0.39759 0.42128 0.45549 Eigenvalues --- 0.47718 0.56484 0.71728 0.838321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.03111938D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40770 0.59230 Iteration 1 RMS(Cart)= 0.03488411 RMS(Int)= 0.00275977 Iteration 2 RMS(Cart)= 0.00264825 RMS(Int)= 0.00068685 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00068680 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068680 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69339 0.00390 -0.00155 0.00120 -0.00002 2.69337 R2 2.58279 0.00173 0.00476 -0.00372 0.00105 2.58384 R3 2.87835 0.00066 -0.00033 -0.00041 -0.00073 2.87762 R4 2.58283 0.00174 0.00477 -0.00374 0.00104 2.58387 R5 2.87670 0.00095 -0.00019 -0.00041 -0.00059 2.87612 R6 2.68607 0.00059 -0.00166 0.00153 -0.00013 2.68593 R7 2.05012 -0.00011 -0.00015 0.00055 0.00041 2.05053 R8 2.62469 0.00107 0.00493 -0.00384 0.00107 2.62576 R9 2.05746 0.00028 0.00106 -0.00100 0.00006 2.05752 R10 2.68608 0.00056 -0.00166 0.00152 -0.00015 2.68593 R11 2.05747 0.00027 0.00105 -0.00099 0.00006 2.05754 R12 2.05021 -0.00012 -0.00018 0.00061 0.00043 2.05064 R13 2.08572 -0.00039 -0.00140 0.00070 -0.00070 2.08502 R14 2.08615 0.00032 0.00017 0.00102 0.00120 2.08734 R15 4.48990 0.03285 0.00000 0.00000 0.00000 4.48990 R16 2.08301 0.00032 -0.00111 0.00056 -0.00056 2.08246 R17 2.08763 -0.00037 -0.00010 0.00101 0.00092 2.08855 R18 4.51158 0.03200 0.00000 0.00000 0.00000 4.51158 R19 2.68670 -0.00496 -0.00243 0.00432 0.00189 2.68858 R20 2.68635 -0.00482 -0.00252 0.00433 0.00181 2.68815 A1 2.13672 -0.00061 -0.00013 0.00004 -0.00016 2.13656 A2 1.61932 0.00228 0.00207 -0.00069 0.00163 1.62094 A3 2.52714 -0.00167 -0.00194 0.00066 -0.00146 2.52568 A4 2.13650 -0.00074 -0.00016 -0.00004 -0.00028 2.13622 A5 1.61870 0.00253 0.00213 -0.00083 0.00154 1.62023 A6 2.52799 -0.00179 -0.00199 0.00087 -0.00131 2.52668 A7 2.01926 0.00044 0.00021 0.00016 0.00042 2.01968 A8 2.15681 -0.00046 -0.00457 0.00381 -0.00079 2.15603 A9 2.10711 0.00001 0.00436 -0.00397 0.00037 2.10748 A10 2.12736 0.00026 -0.00005 -0.00014 -0.00017 2.12719 A11 2.06369 0.00017 0.00482 -0.00422 0.00059 2.06428 A12 2.09213 -0.00044 -0.00477 0.00435 -0.00042 2.09171 A13 2.12738 0.00024 -0.00006 -0.00013 -0.00017 2.12721 A14 2.09217 -0.00043 -0.00478 0.00438 -0.00041 2.09176 A15 2.06363 0.00019 0.00485 -0.00426 0.00058 2.06421 A16 2.01914 0.00040 0.00021 0.00012 0.00037 2.01951 A17 2.15682 -0.00043 -0.00457 0.00380 -0.00080 2.15602 A18 2.10722 0.00003 0.00436 -0.00391 0.00043 2.10765 A19 1.92795 0.00077 0.00245 -0.00291 -0.00037 1.92758 A20 1.91941 0.00044 0.00016 -0.00026 -0.00004 1.91936 A21 2.76302 -0.00208 -0.00364 0.00113 -0.00283 2.76019 A22 1.93423 -0.00023 -0.00363 0.00395 0.00032 1.93455 A23 1.42079 0.00024 0.00398 -0.00277 0.00124 1.42203 A24 1.41000 0.00077 -0.00172 0.00381 0.00227 1.41227 A25 1.93100 0.00045 0.00497 -0.00010 0.00498 1.93599 A26 1.92558 0.00055 -0.00280 -0.00273 -0.00547 1.92011 A27 2.75097 -0.00189 -0.00367 0.00123 -0.00274 2.74823 A28 1.93182 -0.00022 -0.00379 0.00423 0.00043 1.93224 A29 1.41510 0.00068 0.00714 -0.00130 0.00587 1.42098 A30 1.41951 0.00035 -0.00437 0.00152 -0.00264 1.41688 A31 0.67265 -0.00084 0.00247 -0.00076 0.00212 0.67478 A32 1.60581 0.00126 -0.01847 -0.00973 -0.03077 1.57504 A33 2.24282 0.00000 -0.01883 -0.02535 -0.04744 2.19538 A34 2.27817 0.00042 -0.01949 -0.00960 -0.02910 2.24907 A35 1.60735 0.00092 -0.00509 -0.00318 -0.00586 1.60149 A36 2.33553 -0.00141 -0.03964 -0.00149 -0.04436 2.29117 D1 0.00481 -0.00020 -0.00349 -0.00342 -0.00690 -0.00209 D2 -3.13430 -0.00012 0.00000 -0.00073 -0.00064 -3.13494 D3 -3.14020 -0.00008 -0.00395 -0.00197 -0.00599 3.13700 D4 0.00387 0.00000 -0.00046 0.00071 0.00027 0.00415 D5 -0.00420 0.00015 0.00183 0.00208 0.00387 -0.00032 D6 3.13811 0.00012 0.00111 0.00125 0.00233 3.14044 D7 -3.13987 -0.00008 0.00262 -0.00041 0.00228 -3.13758 D8 0.00244 -0.00011 0.00190 -0.00124 0.00074 0.00318 D9 2.07737 -0.00069 -0.00820 -0.00985 -0.01791 2.05946 D10 -2.06536 -0.00018 -0.01103 -0.00699 -0.01779 -2.08315 D11 -0.02463 0.00008 -0.02198 0.00628 -0.01547 -0.04009 D12 -1.06923 -0.00051 -0.00886 -0.00774 -0.01657 -1.08580 D13 1.07123 0.00001 -0.01170 -0.00488 -0.01645 1.05478 D14 3.11196 0.00027 -0.02264 0.00839 -0.01412 3.09784 D15 -0.00203 0.00012 0.00276 0.00245 0.00526 0.00323 D16 -3.14147 0.00007 0.00169 0.00210 0.00383 -3.13764 D17 3.13526 -0.00002 -0.00325 -0.00221 -0.00558 3.12969 D18 -0.00418 -0.00007 -0.00432 -0.00257 -0.00701 -0.01119 D19 -2.06311 -0.00012 -0.00773 -0.00681 -0.01472 -2.07783 D20 2.07641 -0.00052 -0.00438 -0.01023 -0.01490 2.06151 D21 0.00774 0.00004 0.02326 -0.00906 0.01394 0.02167 D22 1.08212 0.00000 -0.00265 -0.00287 -0.00556 1.07656 D23 -1.06155 -0.00040 0.00070 -0.00629 -0.00573 -1.06729 D24 -3.13022 0.00016 0.02834 -0.00512 0.02310 -3.10713 D25 -0.00084 -0.00001 -0.00076 -0.00052 -0.00133 -0.00218 D26 -3.14074 -0.00005 -0.00107 -0.00073 -0.00181 3.14064 D27 3.13866 0.00004 0.00028 -0.00017 0.00006 3.13872 D28 -0.00124 0.00000 -0.00002 -0.00037 -0.00042 -0.00166 D29 0.00123 -0.00004 -0.00070 -0.00062 -0.00133 -0.00010 D30 -3.14017 -0.00003 -0.00008 -0.00019 -0.00023 -3.14041 D31 3.14110 0.00000 -0.00039 -0.00042 -0.00084 3.14025 D32 -0.00030 0.00001 0.00023 0.00002 0.00025 -0.00005 D33 0.00131 -0.00003 0.00016 -0.00016 0.00005 0.00135 D34 -3.14098 0.00000 0.00086 0.00065 0.00155 -3.13943 D35 -3.14048 -0.00004 -0.00046 -0.00059 -0.00103 -3.14150 D36 0.00042 -0.00001 0.00024 0.00022 0.00047 0.00089 D37 0.02204 -0.00007 0.02370 -0.00736 0.01607 0.03811 D38 -3.09266 -0.00006 0.08133 -0.04775 0.03237 -3.06029 D39 -0.37099 -0.00071 -0.04706 -0.11822 -0.16360 -0.53459 D40 -2.16343 0.00012 0.01012 0.00819 0.01804 -2.14539 D41 1.00506 0.00012 0.06775 -0.03220 0.03433 1.03940 D42 -2.55646 -0.00052 -0.06064 -0.10267 -0.16163 -2.71809 D43 2.14970 0.00059 0.01446 0.00430 0.01853 2.16823 D44 -0.96500 0.00060 0.07208 -0.03609 0.03482 -0.93017 D45 1.75667 -0.00005 -0.05631 -0.10656 -0.16114 1.59553 D46 -0.01218 -0.00002 -0.02421 0.00888 -0.01506 -0.02724 D47 0.02319 -0.00001 0.04918 -0.04452 0.00505 0.02824 D48 2.82481 -0.00052 -0.08327 -0.08149 -0.16583 2.65897 D49 2.14797 0.00052 0.00552 0.00667 0.01251 2.16048 D50 2.18334 0.00054 0.07890 -0.04672 0.03262 2.21597 D51 -1.29822 0.00003 -0.05355 -0.08369 -0.13826 -1.43649 D52 -2.16855 0.00006 0.00093 0.01101 0.01221 -2.15634 D53 -2.13317 0.00007 0.07431 -0.04239 0.03232 -2.10085 D54 0.66844 -0.00044 -0.05814 -0.07936 -0.13856 0.52988 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.288583 0.001800 NO RMS Displacement 0.035413 0.001200 NO Predicted change in Energy=-2.385455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095497 -0.476269 0.037240 2 6 0 -0.670631 -0.467677 0.070108 3 6 0 0.056061 0.689910 0.031545 4 6 0 -0.700515 1.891043 -0.039613 5 6 0 -2.089642 1.882590 -0.070433 6 6 0 -2.833978 0.672332 -0.032696 7 6 0 -2.164168 -1.996131 0.101552 8 6 0 -0.587659 -1.986145 0.131589 9 1 0 1.140604 0.717751 0.051964 10 1 0 -0.163565 2.837689 -0.071411 11 1 0 -2.636186 2.822626 -0.126219 12 1 0 -3.918697 0.686842 -0.059728 13 1 0 -2.687532 -2.319827 1.017348 14 1 0 -0.088209 -2.315849 1.056913 15 1 0 -0.057191 -2.372303 -0.757781 16 1 0 -2.668377 -2.389450 -0.799091 17 16 0 -1.380254 -4.237610 0.181559 18 8 0 -2.718604 -4.714697 0.108162 19 8 0 -0.178452 -4.720043 -0.407053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425270 0.000000 3 C 2.447286 1.367325 0.000000 4 C 2.748826 2.361460 1.421334 0.000000 5 C 2.361323 2.749018 2.457016 1.389494 0.000000 6 C 1.367307 2.447500 2.890806 2.457024 1.421332 7 C 1.522771 2.137244 3.485561 4.155999 3.883247 8 C 2.135931 1.521975 2.754207 3.882606 4.154982 9 H 3.449383 2.164750 1.085092 2.185113 3.436033 10 H 3.837510 3.347027 2.161432 1.088791 2.149881 11 H 3.346904 3.837713 3.438250 2.149923 1.088802 12 H 2.164783 3.449594 3.975807 3.436160 2.185262 13 H 2.170213 2.897518 4.190183 4.774602 4.381900 14 H 2.907403 2.174566 3.179116 4.390356 4.785763 15 H 2.895115 2.165481 3.164334 4.371012 4.765230 16 H 2.165157 2.905117 4.194637 4.771992 4.372208 17 S 3.831460 3.837758 5.134780 6.170199 6.166327 18 O 4.284573 4.715169 6.075724 6.908714 6.629607 19 O 4.677828 4.307266 5.432767 6.641839 6.881913 6 7 8 9 10 6 C 0.000000 7 C 2.754516 0.000000 8 C 3.484313 1.576827 0.000000 9 H 3.975742 4.276579 3.210028 0.000000 10 H 3.438222 5.234324 4.846694 2.492031 0.000000 11 H 2.161396 4.847174 5.233279 4.327400 2.473274 12 H 1.085153 3.209785 4.275193 5.060627 4.327504 13 H 3.174437 1.103345 2.303341 4.981312 5.844294 14 H 4.201870 2.307496 1.101989 3.423833 5.276149 15 H 4.184028 2.306364 1.105211 3.411573 5.256085 16 H 3.160584 1.104574 2.314780 4.988720 5.841796 17 S 5.125110 2.375953 2.387426 5.561216 7.183606 18 O 5.390105 2.774535 3.462149 6.663943 7.974899 19 O 6.022430 3.409024 2.816342 5.614286 7.565196 11 12 13 14 15 11 H 0.000000 12 H 2.492153 0.000000 13 H 5.268320 3.422852 0.000000 14 H 5.856271 4.993563 2.599626 0.000000 15 H 5.834155 4.975627 3.173725 1.815837 0.000000 16 H 5.255428 3.401989 1.817874 3.179218 2.611569 17 S 7.177675 5.545461 2.466863 2.475640 2.472293 18 O 7.541416 5.535795 2.561833 3.684234 3.649629 19 O 7.937958 6.583651 3.753057 2.816290 2.376889 16 17 18 19 16 H 0.000000 17 S 2.456955 0.000000 18 O 2.496478 1.422736 0.000000 19 O 3.432940 1.422510 2.591881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160024 -0.706222 0.009585 2 6 0 1.176508 0.715993 -0.082221 3 6 0 2.338430 1.436765 -0.080822 4 6 0 3.535670 0.676648 0.014207 5 6 0 3.519515 -0.709945 0.102489 6 6 0 2.304829 -1.447997 0.102966 7 6 0 -0.360582 -0.768457 -0.042533 8 6 0 -0.341824 0.805379 -0.137789 9 1 0 2.372306 2.519354 -0.146236 10 1 0 4.485537 1.208818 0.017985 11 1 0 4.456764 -1.259295 0.175073 12 1 0 2.313343 -2.530740 0.174736 13 1 0 -0.693065 -1.327273 -0.933909 14 1 0 -0.674560 1.268126 -1.080938 15 1 0 -0.719296 1.374420 0.731233 16 1 0 -0.751027 -1.232682 0.880577 17 16 0 -2.598032 0.024791 -0.141169 18 8 0 -3.082244 -1.306525 -0.009579 19 8 0 -3.069871 1.252729 0.400190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9557004 0.4848782 0.4216294 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 328.9263847061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001255 -0.000060 0.000405 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) = 0.308926166002E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247484 -0.000485478 0.000315893 2 6 0.000299032 -0.000456588 0.000036153 3 6 0.001111170 0.000869996 0.000148860 4 6 0.000625352 -0.000038386 0.000012629 5 6 -0.000622162 -0.000052494 -0.000022828 6 6 -0.001152941 0.000841742 -0.000037405 7 6 -0.011023251 0.030678309 -0.001522807 8 6 0.011057122 0.029316809 -0.001398161 9 1 -0.000219054 -0.000193807 0.000013955 10 1 -0.000110830 0.000335174 -0.000018022 11 1 0.000106591 0.000338269 0.000000370 12 1 0.000222365 -0.000194938 0.000012526 13 1 -0.000440858 -0.000150858 -0.000079305 14 1 -0.000354274 -0.000174263 -0.000217046 15 1 0.000462226 0.000009790 0.000110701 16 1 0.000323345 -0.000054622 0.000228264 17 16 -0.000267577 -0.061742386 0.001785907 18 8 0.002601671 0.000253089 0.000164326 19 8 -0.002370442 0.000900643 0.000465992 ------------------------------------------------------------------- Cartesian Forces: Max 0.061742386 RMS 0.010160413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032340207 RMS 0.004343826 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.45D-04 DEPred=-2.39D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 7.3186D-01 1.2037D+00 Trust test= 1.45D+00 RLast= 4.01D-01 DXMaxT set to 7.32D-01 ITU= 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00249 0.00534 0.01293 0.01611 Eigenvalues --- 0.01661 0.01986 0.02112 0.02127 0.02135 Eigenvalues --- 0.02191 0.02225 0.02237 0.02459 0.04253 Eigenvalues --- 0.04372 0.05721 0.11434 0.13398 0.14954 Eigenvalues --- 0.15640 0.15883 0.16000 0.16000 0.16010 Eigenvalues --- 0.20339 0.22000 0.23212 0.23270 0.24611 Eigenvalues --- 0.28586 0.33104 0.33478 0.33654 0.33804 Eigenvalues --- 0.33847 0.35778 0.37220 0.37230 0.37654 Eigenvalues --- 0.38137 0.39316 0.39759 0.42127 0.45554 Eigenvalues --- 0.47718 0.56107 0.74270 0.842941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.01001683D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71477 -0.12846 0.41369 Iteration 1 RMS(Cart)= 0.04848571 RMS(Int)= 0.02654225 Iteration 2 RMS(Cart)= 0.02406586 RMS(Int)= 0.00441327 Iteration 3 RMS(Cart)= 0.00126674 RMS(Int)= 0.00422485 Iteration 4 RMS(Cart)= 0.00001669 RMS(Int)= 0.00422484 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00422484 Iteration 1 RMS(Cart)= 0.00010483 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69337 0.00235 -0.00107 0.00231 0.00333 2.69670 R2 2.58384 0.00120 0.00303 -0.00834 -0.00526 2.57858 R3 2.87762 0.00038 -0.00002 -0.00169 -0.00162 2.87600 R4 2.58387 0.00122 0.00304 -0.00836 -0.00528 2.57859 R5 2.87612 0.00069 0.00003 -0.00141 -0.00126 2.87486 R6 2.68593 0.00034 -0.00112 0.00312 0.00196 2.68789 R7 2.05053 -0.00022 -0.00022 0.00084 0.00062 2.05114 R8 2.62576 0.00066 0.00314 -0.00862 -0.00558 2.62019 R9 2.05752 0.00024 0.00072 -0.00176 -0.00104 2.05648 R10 2.68593 0.00032 -0.00112 0.00310 0.00193 2.68786 R11 2.05754 0.00024 0.00072 -0.00173 -0.00101 2.05653 R12 2.05064 -0.00023 -0.00025 0.00100 0.00075 2.05139 R13 2.08502 0.00019 -0.00078 0.00224 0.00146 2.08648 R14 2.08734 -0.00031 -0.00022 0.00162 0.00140 2.08874 R15 4.48990 0.03234 0.00000 0.00000 0.00000 4.48990 R16 2.08246 -0.00029 -0.00062 -0.00016 -0.00078 2.08168 R17 2.08855 0.00013 -0.00033 0.00351 0.00318 2.09173 R18 4.51158 0.03138 0.00000 0.00000 0.00000 4.51158 R19 2.68858 -0.00254 -0.00224 0.01305 0.01082 2.69940 R20 2.68815 -0.00250 -0.00228 0.01288 0.01061 2.69876 A1 2.13656 -0.00034 -0.00005 -0.00004 -0.00048 2.13608 A2 1.62094 0.00154 0.00098 0.00012 0.00246 1.62340 A3 2.52568 -0.00120 -0.00094 -0.00009 -0.00201 2.52367 A4 2.13622 -0.00046 -0.00003 -0.00032 -0.00076 2.13546 A5 1.62023 0.00173 0.00105 -0.00034 0.00206 1.62229 A6 2.52668 -0.00127 -0.00102 0.00059 -0.00141 2.52527 A7 2.01968 0.00022 0.00003 0.00072 0.00102 2.02069 A8 2.15603 -0.00030 -0.00297 0.00737 0.00427 2.16029 A9 2.10748 0.00008 0.00294 -0.00809 -0.00529 2.10220 A10 2.12719 0.00021 0.00001 -0.00048 -0.00034 2.12685 A11 2.06428 0.00017 0.00320 -0.00814 -0.00500 2.05928 A12 2.09171 -0.00037 -0.00321 0.00861 0.00534 2.09705 A13 2.12721 0.00019 0.00000 -0.00044 -0.00032 2.12689 A14 2.09176 -0.00036 -0.00322 0.00868 0.00539 2.09716 A15 2.06421 0.00017 0.00322 -0.00824 -0.00508 2.05913 A16 2.01951 0.00018 0.00004 0.00057 0.00087 2.02039 A17 2.15602 -0.00029 -0.00297 0.00731 0.00421 2.16023 A18 2.10765 0.00011 0.00293 -0.00788 -0.00508 2.10256 A19 1.92758 0.00017 0.00182 -0.00305 -0.00020 1.92738 A20 1.91936 0.00031 0.00012 -0.00543 -0.00528 1.91408 A21 2.76019 -0.00067 -0.00174 -0.00009 -0.00430 2.75589 A22 1.93455 -0.00013 -0.00263 0.00843 0.00580 1.94035 A23 1.42203 0.00023 0.00242 0.00270 0.00543 1.42746 A24 1.41227 0.00001 -0.00185 0.00385 0.00322 1.41548 A25 1.93599 0.00037 0.00205 -0.00195 0.00099 1.93698 A26 1.92011 -0.00004 -0.00039 -0.00520 -0.00544 1.91466 A27 2.74823 -0.00040 -0.00178 0.00021 -0.00403 2.74420 A28 1.93224 -0.00012 -0.00277 0.00949 0.00672 1.93896 A29 1.42098 -0.00022 0.00331 -0.00481 -0.00116 1.41982 A30 1.41688 0.00033 -0.00230 0.00924 0.00810 1.42498 A31 0.67478 -0.00219 0.00112 0.00036 0.00382 0.67860 A32 1.57504 0.00175 -0.00412 -0.05086 -0.06440 1.51065 A33 2.19538 -0.00124 0.00038 -0.10608 -0.11963 2.07575 A34 2.24907 -0.00044 -0.00531 -0.04741 -0.05990 2.18917 A35 1.60149 0.00077 -0.00189 -0.01074 -0.00306 1.59843 A36 2.29117 -0.00050 -0.01504 -0.04033 -0.08504 2.20613 D1 -0.00209 0.00009 -0.00047 0.00239 0.00204 -0.00005 D2 -3.13494 0.00008 0.00018 0.00761 0.00854 -3.12641 D3 3.13700 0.00007 -0.00105 -0.00083 -0.00247 3.13453 D4 0.00415 0.00006 -0.00040 0.00439 0.00403 0.00817 D5 -0.00032 -0.00006 0.00018 -0.00338 -0.00361 -0.00393 D6 3.14044 -0.00003 0.00011 -0.00294 -0.00321 3.13723 D7 -3.13758 -0.00003 0.00118 0.00218 0.00415 -3.13344 D8 0.00318 0.00000 0.00112 0.00262 0.00455 0.00773 D9 2.05946 0.00005 -0.00062 0.00330 0.00414 2.06360 D10 -2.08315 0.00021 -0.00263 0.00822 0.00774 -2.07541 D11 -0.04009 0.00004 -0.01094 0.00405 -0.00486 -0.04495 D12 -1.08580 0.00003 -0.00146 -0.00140 -0.00242 -1.08822 D13 1.05478 0.00019 -0.00348 0.00352 0.00118 1.05596 D14 3.09784 0.00002 -0.01178 -0.00064 -0.01142 3.08642 D15 0.00323 -0.00006 0.00043 0.00038 0.00107 0.00430 D16 -3.13764 -0.00004 0.00009 0.00181 0.00219 -3.13546 D17 3.12969 -0.00002 -0.00068 -0.00866 -0.01013 3.11956 D18 -0.01119 0.00000 -0.00102 -0.00724 -0.00901 -0.02020 D19 -2.07783 0.00014 -0.00120 -0.00111 -0.00344 -2.08127 D20 2.06151 0.00006 0.00119 -0.00823 -0.00887 2.05264 D21 0.02167 -0.00020 0.01227 -0.02197 -0.01150 0.01017 D22 1.07656 0.00011 -0.00026 0.00653 0.00604 1.08260 D23 -1.06729 0.00004 0.00212 -0.00058 0.00061 -1.06668 D24 -3.10713 -0.00023 0.01321 -0.01432 -0.00203 -3.10915 D25 -0.00218 0.00001 -0.00015 -0.00191 -0.00238 -0.00456 D26 3.14064 0.00001 -0.00023 0.00004 -0.00028 3.14035 D27 3.13872 -0.00001 0.00018 -0.00328 -0.00346 3.13526 D28 -0.00166 -0.00001 0.00010 -0.00133 -0.00136 -0.00301 D29 -0.00010 0.00002 -0.00011 0.00082 0.00074 0.00064 D30 -3.14041 0.00000 0.00001 0.00175 0.00201 -3.13840 D31 3.14025 0.00001 -0.00003 -0.00117 -0.00142 3.13884 D32 -0.00005 -0.00001 0.00009 -0.00024 -0.00014 -0.00020 D33 0.00135 0.00001 0.00010 0.00183 0.00227 0.00362 D34 -3.13943 -0.00002 0.00016 0.00139 0.00188 -3.13756 D35 -3.14150 0.00002 -0.00003 0.00092 0.00103 -3.14048 D36 0.00089 0.00000 0.00003 0.00049 0.00064 0.00153 D37 0.03811 -0.00011 0.01197 -0.00875 0.00110 0.03921 D38 -3.06029 -0.00011 0.04757 -0.09686 -0.05616 -3.11645 D39 -0.53459 0.00001 0.01379 -0.33414 -0.30872 -0.84331 D40 -2.14539 -0.00025 0.00193 -0.00708 -0.00741 -2.15280 D41 1.03940 -0.00026 0.03753 -0.09519 -0.06467 0.97473 D42 -2.71809 -0.00013 0.00375 -0.33248 -0.31723 -3.03532 D43 2.16823 -0.00006 0.00481 -0.01431 -0.01143 2.15680 D44 -0.93017 -0.00007 0.04041 -0.10243 -0.06868 -0.99885 D45 1.59553 0.00006 0.00663 -0.33971 -0.32125 1.27428 D46 -0.02724 0.00018 -0.01261 0.01882 0.00812 -0.01912 D47 0.02824 0.00015 0.03291 -0.09652 -0.06459 -0.03635 D48 2.65897 -0.00018 -0.01086 -0.26560 -0.27911 2.37987 D49 2.16048 0.00005 0.00029 -0.00043 0.00179 2.16227 D50 2.21597 0.00003 0.04580 -0.11577 -0.07093 2.14504 D51 -1.43649 -0.00031 0.00204 -0.28485 -0.28544 -1.72193 D52 -2.15634 -0.00009 -0.00284 0.00841 0.00717 -2.14917 D53 -2.10085 -0.00012 0.04268 -0.10693 -0.06555 -2.16640 D54 0.52988 -0.00045 -0.00108 -0.27601 -0.28006 0.24982 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.526683 0.001800 NO RMS Displacement 0.069808 0.001200 NO Predicted change in Energy=-2.207040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086213 -0.489943 0.040670 2 6 0 -0.660511 -0.470436 0.099094 3 6 0 0.056134 0.690068 0.059084 4 6 0 -0.707882 1.885773 -0.039428 5 6 0 -2.093115 1.866559 -0.096519 6 6 0 -2.829316 0.650133 -0.059071 7 6 0 -2.148738 -2.008559 0.118848 8 6 0 -0.564343 -1.986984 0.171334 9 1 0 1.140122 0.731480 0.096352 10 1 0 -0.172505 2.832625 -0.072759 11 1 0 -2.650069 2.798235 -0.174681 12 1 0 -3.913658 0.661240 -0.109017 13 1 0 -2.691164 -2.325740 1.026729 14 1 0 -0.075573 -2.307172 1.105174 15 1 0 -0.020877 -2.369037 -0.714044 16 1 0 -2.628458 -2.408591 -0.793055 17 16 0 -1.346069 -4.242014 0.230877 18 8 0 -2.716810 -4.643827 0.220130 19 8 0 -0.333445 -4.659027 -0.685762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427032 0.000000 3 C 2.445898 1.364533 0.000000 4 C 2.747770 2.360753 1.422370 0.000000 5 C 2.360502 2.748121 2.455120 1.386542 0.000000 6 C 1.364523 2.446305 2.888144 2.455133 1.422353 7 C 1.521911 2.140334 3.485343 4.155350 3.881497 8 C 2.138760 1.521310 2.750309 3.881143 4.154357 9 H 3.450248 2.164922 1.085419 2.183105 3.432117 10 H 3.835962 3.343336 2.158751 1.088240 2.150021 11 H 3.343116 3.836340 3.438394 2.150110 1.088268 12 H 2.164990 3.450647 3.973454 3.432394 2.183421 13 H 2.169892 2.902794 4.192741 4.775662 4.381178 14 H 2.911729 2.174384 3.177278 4.392119 4.789005 15 H 2.892438 2.162177 3.156229 4.362395 4.755605 16 H 2.161096 2.902617 4.187464 4.764255 4.364477 17 S 3.829103 3.835643 5.130411 6.166857 6.162787 18 O 4.205307 4.654053 6.013783 6.836581 6.547854 19 O 4.580519 4.274022 5.414737 6.587287 6.784314 6 7 8 9 10 6 C 0.000000 7 C 2.750179 0.000000 8 C 3.483903 1.585411 0.000000 9 H 3.973313 4.280761 3.209497 0.000000 10 H 3.438328 5.232520 4.841668 2.483223 0.000000 11 H 2.158666 4.841773 5.231473 4.325562 2.479898 12 H 1.085548 3.208534 4.278971 5.058439 4.325789 13 H 3.170784 1.104119 2.317287 4.989083 5.844762 14 H 4.205261 2.315172 1.101578 3.424769 5.273939 15 H 4.175130 2.313319 1.106894 3.408499 5.243236 16 H 3.151963 1.105316 2.316974 4.985306 5.832741 17 S 5.120273 2.375953 2.387426 5.561914 7.177741 18 O 5.302511 2.697703 3.419694 6.617036 7.902949 19 O 5.899940 3.311747 2.815624 5.642753 7.518412 11 12 13 14 15 11 H 0.000000 12 H 2.483490 0.000000 13 H 5.263098 3.421471 0.000000 14 H 5.859287 5.001662 2.616833 0.000000 15 H 5.822737 4.970148 3.187882 1.821091 0.000000 16 H 5.243462 3.397574 1.822748 3.182889 2.609077 17 S 7.171472 5.545263 2.472805 2.474302 2.481341 18 O 7.452827 5.448350 2.454544 3.635849 3.649028 19 O 7.825517 6.438617 3.733053 2.967351 2.311396 16 17 18 19 16 H 0.000000 17 S 2.460569 0.000000 18 O 2.455734 1.428461 0.000000 19 O 3.216062 1.428122 2.549765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137112 -0.699273 0.023655 2 6 0 1.172113 0.719299 -0.127500 3 6 0 2.340632 1.423852 -0.138511 4 6 0 3.528246 0.654379 0.005084 5 6 0 3.493979 -0.723903 0.152274 6 6 0 2.269338 -1.447169 0.167322 7 6 0 -0.382433 -0.749562 -0.044664 8 6 0 -0.343585 0.827720 -0.200229 9 1 0 2.393854 2.502583 -0.246397 10 1 0 4.481094 1.180041 -0.000004 11 1 0 4.419781 -1.285101 0.263065 12 1 0 2.268683 -2.526024 0.287688 13 1 0 -0.709610 -1.346258 -0.914139 14 1 0 -0.662487 1.258316 -1.162705 15 1 0 -0.715681 1.431902 0.649313 16 1 0 -0.783697 -1.164405 0.898001 17 16 0 -2.607357 0.069343 -0.200419 18 8 0 -3.024241 -1.293163 -0.099002 19 8 0 -3.009088 1.144089 0.649914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9411017 0.4893485 0.4290719 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 329.6975087146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004973 -0.000303 0.001328 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.340614718664E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255409 -0.002446817 0.000557733 2 6 -0.001188931 -0.002401089 0.000010402 3 6 0.002763254 0.002347999 0.000199007 4 6 0.002150426 0.000172431 0.000011137 5 6 -0.002131107 0.000092804 -0.000150845 6 6 -0.002824460 0.002301922 -0.000005948 7 6 -0.007351298 0.030874325 -0.002823350 8 6 0.007753130 0.028577801 -0.000544810 9 1 -0.000249226 -0.000525853 0.000050695 10 1 -0.000280432 0.000870534 -0.000025359 11 1 0.000254862 0.000889516 -0.000012863 12 1 0.000243673 -0.000549515 0.000047976 13 1 0.000177072 -0.000015687 -0.000300347 14 1 -0.000530194 -0.000160828 -0.000430487 15 1 0.000176582 -0.000095042 0.000400535 16 1 -0.000105214 -0.000035980 0.000359766 17 16 -0.002268571 -0.061070711 -0.003022981 18 8 0.001769636 -0.000450336 0.003185065 19 8 0.000385393 0.001624526 0.002494673 ------------------------------------------------------------------- Cartesian Forces: Max 0.061070711 RMS 0.010011258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031863042 RMS 0.004288550 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= 3.17D-04 DEPred=-2.21D-04 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.71D-01 DXMaxT set to 3.66D-01 ITU= -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00517 0.01010 0.01301 0.01613 Eigenvalues --- 0.01662 0.01985 0.02112 0.02127 0.02135 Eigenvalues --- 0.02192 0.02226 0.02239 0.02459 0.04271 Eigenvalues --- 0.04337 0.05173 0.11446 0.13370 0.14937 Eigenvalues --- 0.15624 0.15858 0.16000 0.16000 0.16007 Eigenvalues --- 0.20289 0.22000 0.22480 0.23305 0.24593 Eigenvalues --- 0.28476 0.33152 0.33509 0.33654 0.33804 Eigenvalues --- 0.33842 0.35739 0.37229 0.37230 0.37660 Eigenvalues --- 0.38128 0.39315 0.39760 0.42121 0.45551 Eigenvalues --- 0.47716 0.53225 0.74536 0.847971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.86820799D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49966 0.01071 0.48963 0.00000 Iteration 1 RMS(Cart)= 0.04793643 RMS(Int)= 0.00484961 Iteration 2 RMS(Cart)= 0.00432430 RMS(Int)= 0.00226540 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00226537 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00226537 Iteration 1 RMS(Cart)= 0.00007929 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69670 0.00005 -0.00166 0.00040 -0.00284 2.69386 R2 2.57858 0.00334 0.00212 0.00250 0.00459 2.58316 R3 2.87600 0.00008 0.00117 0.00000 0.00113 2.87713 R4 2.57859 0.00337 0.00213 0.00248 0.00457 2.58316 R5 2.87486 0.00057 0.00092 0.00025 0.00106 2.87592 R6 2.68789 0.00124 -0.00091 -0.00018 -0.00106 2.68683 R7 2.05114 -0.00027 -0.00051 -0.00137 -0.00188 2.04926 R8 2.62019 0.00257 0.00227 0.00190 0.00424 2.62442 R9 2.05648 0.00062 0.00049 0.00044 0.00094 2.05741 R10 2.68786 0.00122 -0.00089 -0.00020 -0.00106 2.68680 R11 2.05653 0.00063 0.00047 0.00046 0.00093 2.05746 R12 2.05139 -0.00025 -0.00059 -0.00136 -0.00195 2.04944 R13 2.08648 -0.00033 -0.00039 -0.00097 -0.00136 2.08512 R14 2.08874 -0.00024 -0.00129 -0.00047 -0.00176 2.08698 R15 4.48990 0.03186 0.00000 0.00000 0.00000 4.48990 R16 2.08168 -0.00055 0.00066 -0.00065 0.00001 2.08169 R17 2.09173 -0.00020 -0.00204 -0.00102 -0.00306 2.08867 R18 4.51158 0.02996 0.00000 0.00000 0.00000 4.51158 R19 2.69940 -0.00160 -0.00634 -0.00654 -0.01287 2.68653 R20 2.69876 -0.00180 -0.00619 -0.00637 -0.01256 2.68620 A1 2.13608 0.00018 0.00032 0.00070 0.00129 2.13736 A2 1.62340 0.00014 -0.00203 0.00138 -0.00167 1.62173 A3 2.52367 -0.00032 0.00172 -0.00201 0.00042 2.52409 A4 2.13546 0.00002 0.00052 0.00046 0.00130 2.13676 A5 1.62229 0.00047 -0.00178 0.00121 -0.00162 1.62068 A6 2.52527 -0.00049 0.00135 -0.00173 0.00039 2.52566 A7 2.02069 -0.00012 -0.00072 -0.00139 -0.00231 2.01838 A8 2.16029 -0.00047 -0.00175 -0.00066 -0.00230 2.15799 A9 2.10220 0.00059 0.00246 0.00205 0.00462 2.10681 A10 2.12685 0.00006 0.00026 0.00087 0.00103 2.12787 A11 2.05928 0.00066 0.00221 0.00136 0.00362 2.06291 A12 2.09705 -0.00072 -0.00246 -0.00223 -0.00464 2.09240 A13 2.12689 0.00004 0.00024 0.00084 0.00099 2.12788 A14 2.09716 -0.00071 -0.00250 -0.00221 -0.00466 2.09249 A15 2.05913 0.00068 0.00226 0.00137 0.00367 2.06281 A16 2.02039 -0.00017 -0.00062 -0.00148 -0.00229 2.01810 A17 2.16023 -0.00048 -0.00171 -0.00066 -0.00228 2.15796 A18 2.10256 0.00065 0.00233 0.00214 0.00457 2.10713 A19 1.92738 -0.00029 0.00029 -0.00225 -0.00248 1.92490 A20 1.91408 -0.00023 0.00266 0.00789 0.01013 1.92422 A21 2.75589 0.00162 0.00354 -0.00195 0.00337 2.75926 A22 1.94035 -0.00012 -0.00306 -0.00157 -0.00460 1.93575 A23 1.42746 -0.00066 -0.00332 -0.00994 -0.01380 1.41366 A24 1.41548 -0.00047 -0.00272 0.00686 0.00336 1.41885 A25 1.93698 -0.00011 -0.00294 0.00445 0.00095 1.93793 A26 1.91466 -0.00038 0.00540 0.00093 0.00611 1.92077 A27 2.74420 0.00219 0.00336 -0.00207 0.00313 2.74733 A28 1.93896 -0.00016 -0.00357 -0.00145 -0.00503 1.93393 A29 1.41982 -0.00114 -0.00230 -0.00425 -0.00701 1.41281 A30 1.42498 -0.00064 -0.00276 0.00092 -0.00248 1.42249 A31 0.67860 -0.00441 -0.00295 0.00184 -0.00288 0.67572 A32 1.51065 0.00386 0.04729 0.02381 0.07574 1.58638 A33 2.07575 -0.00213 0.08308 0.00387 0.09698 2.17273 A34 2.18917 -0.00056 0.04422 0.02448 0.06910 2.25827 A35 1.59843 0.00070 0.00440 0.03208 0.02545 1.62388 A36 2.20613 0.00078 0.06427 0.01666 0.08852 2.29465 D1 -0.00005 -0.00001 0.00236 -0.00856 -0.00618 -0.00624 D2 -3.12641 0.00000 -0.00396 -0.00596 -0.01014 -3.13654 D3 3.13453 -0.00001 0.00417 -0.00244 0.00188 3.13640 D4 0.00817 0.00001 -0.00215 0.00016 -0.00208 0.00610 D5 -0.00393 0.00002 -0.00009 0.00688 0.00686 0.00293 D6 3.13723 0.00001 0.00047 0.00508 0.00561 -3.14035 D7 -3.13344 0.00001 -0.00319 -0.00370 -0.00703 -3.14047 D8 0.00773 0.00000 -0.00264 -0.00550 -0.00828 -0.00056 D9 2.06360 0.00027 0.00670 -0.02444 -0.01775 2.04585 D10 -2.07541 -0.00024 0.00484 -0.02259 -0.01836 -2.09378 D11 -0.04495 0.00025 0.01001 0.01870 0.02830 -0.01665 D12 -1.08822 0.00028 0.00932 -0.01549 -0.00600 -1.09422 D13 1.05596 -0.00023 0.00746 -0.01363 -0.00662 1.04934 D14 3.08642 0.00026 0.01263 0.02765 0.04005 3.12646 D15 0.00430 -0.00001 -0.00311 0.00444 0.00123 0.00553 D16 -3.13546 -0.00002 -0.00297 0.00236 -0.00071 -3.13617 D17 3.11956 -0.00001 0.00780 0.00002 0.00805 3.12761 D18 -0.02020 -0.00002 0.00794 -0.00206 0.00611 -0.01409 D19 -2.08127 -0.00032 0.00893 -0.01461 -0.00546 -2.08672 D20 2.05264 0.00022 0.01173 -0.01643 -0.00396 2.04868 D21 0.01017 -0.00030 -0.00107 -0.01856 -0.01912 -0.00895 D22 1.08260 -0.00032 -0.00030 -0.01088 -0.01124 1.07136 D23 -1.06668 0.00022 0.00250 -0.01270 -0.00974 -1.07642 D24 -3.10915 -0.00030 -0.01030 -0.01483 -0.02490 -3.13405 D25 -0.00456 0.00001 0.00185 0.00042 0.00235 -0.00221 D26 3.14035 -0.00002 0.00103 -0.00205 -0.00100 3.13935 D27 3.13526 0.00002 0.00170 0.00242 0.00423 3.13949 D28 -0.00301 -0.00001 0.00088 -0.00005 0.00088 -0.00214 D29 0.00064 0.00000 0.00028 -0.00166 -0.00137 -0.00073 D30 -3.13840 -0.00003 -0.00089 -0.00215 -0.00308 -3.14148 D31 3.13884 0.00003 0.00112 0.00087 0.00205 3.14089 D32 -0.00020 0.00001 -0.00005 0.00038 0.00034 0.00014 D33 0.00362 -0.00001 -0.00116 -0.00201 -0.00324 0.00038 D34 -3.13756 -0.00001 -0.00170 -0.00027 -0.00203 -3.13958 D35 -3.14048 0.00001 -0.00001 -0.00153 -0.00157 3.14114 D36 0.00153 0.00002 -0.00055 0.00021 -0.00036 0.00118 D37 0.03921 -0.00029 -0.00842 -0.01989 -0.02783 0.01138 D38 -3.11645 -0.00137 0.01225 -0.12834 -0.11104 3.05569 D39 -0.84331 0.00133 0.23457 -0.09070 0.13813 -0.70518 D40 -2.15280 -0.00002 -0.00512 0.01923 0.01465 -2.13816 D41 0.97473 -0.00110 0.01555 -0.08922 -0.06857 0.90616 D42 -3.03532 0.00161 0.23786 -0.05158 0.18061 -2.85471 D43 2.15680 -0.00015 -0.00336 0.02009 0.01698 2.17379 D44 -0.99885 -0.00123 0.01731 -0.08836 -0.06623 -1.06509 D45 1.27428 0.00148 0.23963 -0.05072 0.18294 1.45723 D46 -0.01912 0.00034 0.00331 0.01956 0.02238 0.00326 D47 -0.03635 -0.00099 0.02984 -0.11363 -0.08638 -0.12273 D48 2.37987 0.00047 0.22085 -0.03274 0.19203 2.57189 D49 2.16227 0.00004 -0.00702 0.01784 0.01017 2.17244 D50 2.14504 -0.00128 0.01951 -0.11535 -0.09859 2.04645 D51 -1.72193 0.00017 0.21052 -0.03446 0.17982 -1.54211 D52 -2.14917 0.00028 -0.00956 0.01708 0.00712 -2.14205 D53 -2.16640 -0.00105 0.01697 -0.11611 -0.10165 -2.26805 D54 0.24982 0.00041 0.20797 -0.03523 0.17676 0.42658 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.290391 0.001800 NO RMS Displacement 0.047734 0.001200 NO Predicted change in Energy=-5.853081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091919 -0.476848 0.019201 2 6 0 -0.667587 -0.464767 0.076339 3 6 0 0.057103 0.694056 0.053826 4 6 0 -0.702509 1.893453 -0.023510 5 6 0 -2.090279 1.881625 -0.075294 6 6 0 -2.832979 0.669405 -0.054901 7 6 0 -2.158913 -1.996799 0.076605 8 6 0 -0.580944 -1.983201 0.130616 9 1 0 1.140404 0.726028 0.091356 10 1 0 -0.167017 2.841219 -0.041821 11 1 0 -2.639065 2.820114 -0.134197 12 1 0 -3.916557 0.682576 -0.098103 13 1 0 -2.685438 -2.322340 0.989996 14 1 0 -0.088510 -2.318281 1.057283 15 1 0 -0.045831 -2.364271 -0.758247 16 1 0 -2.656064 -2.391892 -0.826947 17 16 0 -1.370584 -4.235667 0.182256 18 8 0 -2.701714 -4.722726 0.291586 19 8 0 -0.244091 -4.726901 -0.532093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425529 0.000000 3 C 2.447551 1.366950 0.000000 4 C 2.747838 2.360592 1.421811 0.000000 5 C 2.360365 2.748199 2.457283 1.388786 0.000000 6 C 1.366952 2.447957 2.892232 2.457272 1.421794 7 C 1.522510 2.138030 3.485964 4.155141 3.882004 8 C 2.136483 1.521871 2.753308 3.881621 4.154199 9 H 3.449642 2.164960 1.084423 2.184584 3.435184 10 H 3.836475 3.345755 2.160946 1.088736 2.149623 11 H 3.345573 3.836861 3.438720 2.149697 1.088760 12 H 2.165024 3.450019 3.976579 3.435387 2.184840 13 H 2.168075 2.890859 4.182892 4.767821 4.377485 14 H 2.912411 2.175567 3.178412 4.391334 4.788425 15 H 2.890202 2.165924 3.165979 4.370273 4.761704 16 H 2.168322 2.912692 4.202393 4.777663 4.375847 17 S 3.830879 3.837330 5.133902 6.168856 6.164864 18 O 4.298083 4.723792 6.083512 6.918810 6.642732 19 O 4.667049 4.326121 5.460842 6.655667 6.876750 6 7 8 9 10 6 C 0.000000 7 C 2.753235 0.000000 8 C 3.484594 1.578951 0.000000 9 H 3.976478 4.277792 3.210063 0.000000 10 H 3.438649 5.233363 4.845213 2.490204 0.000000 11 H 2.160890 4.845373 5.232382 4.326715 2.473863 12 H 1.084518 3.209188 4.276095 5.060695 4.326887 13 H 3.172399 1.103399 2.298357 4.973648 5.836902 14 H 4.206582 2.313362 1.101581 3.422144 5.275854 15 H 4.179244 2.301548 1.105277 3.417445 5.255956 16 H 3.162102 1.104384 2.321654 4.997787 5.847839 17 S 5.123921 2.375953 2.387426 5.561631 7.181998 18 O 5.404845 2.787745 3.468223 6.670149 7.984303 19 O 6.004180 3.389766 2.842630 5.660385 7.584375 11 12 13 14 15 11 H 0.000000 12 H 2.490453 0.000000 13 H 5.264105 3.424782 0.000000 14 H 5.859015 4.999400 2.597802 0.000000 15 H 5.830279 4.970069 3.166328 1.816613 0.000000 16 H 5.257870 3.401824 1.818510 3.185604 2.611283 17 S 7.175879 5.545241 2.458070 2.466932 2.478232 18 O 7.555108 5.553827 2.499978 3.632695 3.703804 19 O 7.927905 6.552694 3.749513 2.889943 2.381696 16 17 18 19 16 H 0.000000 17 S 2.463830 0.000000 18 O 2.585727 1.421649 0.000000 19 O 3.369989 1.421475 2.591983 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158588 -0.702246 0.044283 2 6 0 1.181245 0.715373 -0.103958 3 6 0 2.345809 1.430391 -0.137032 4 6 0 3.539882 0.667360 -0.020757 5 6 0 3.517715 -0.714117 0.119799 6 6 0 2.299636 -1.446530 0.156565 7 6 0 -0.362267 -0.760172 0.003321 8 6 0 -0.336873 0.810952 -0.151640 9 1 0 2.385875 2.508777 -0.244045 10 1 0 4.491897 1.195055 -0.044249 11 1 0 4.452379 -1.265775 0.206258 12 1 0 2.304758 -2.525202 0.268898 13 1 0 -0.699578 -1.341282 -0.871906 14 1 0 -0.675923 1.245913 -1.105231 15 1 0 -0.706268 1.404919 0.704156 16 1 0 -0.753575 -1.195267 0.939929 17 16 0 -2.595758 0.038321 -0.134816 18 8 0 -3.094042 -1.292992 -0.154899 19 8 0 -3.072190 1.212199 0.509867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9598399 0.4830575 0.4220718 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 328.8373419652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003950 0.000293 -0.000696 Ang= 0.46 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) = 0.284804486137E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350870 -0.000868709 0.000326205 2 6 0.000407293 -0.000845678 -0.000251403 3 6 0.000597501 0.001189596 0.000255803 4 6 0.001166508 -0.000002316 0.000121669 5 6 -0.001167098 -0.000030456 -0.000010006 6 6 -0.000654270 0.001137164 -0.000230609 7 6 -0.010060059 0.030220631 -0.000802425 8 6 0.010170943 0.029120884 -0.002401148 9 1 0.000065614 -0.000281258 0.000017463 10 1 -0.000145454 0.000432196 -0.000069506 11 1 0.000142091 0.000435906 -0.000007646 12 1 -0.000052827 -0.000283776 0.000004138 13 1 -0.001309615 0.000020434 0.000162612 14 1 -0.000725965 -0.000032808 -0.000170068 15 1 0.000858075 -0.000090478 0.000151763 16 1 0.001132809 -0.000139443 0.000444834 17 16 -0.000250346 -0.061355586 0.002276783 18 8 0.001859611 0.000273969 0.000010819 19 8 -0.001683939 0.001099730 0.000170720 ------------------------------------------------------------------- Cartesian Forces: Max 0.061355586 RMS 0.010055262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031789408 RMS 0.004285353 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -5.58D-04 DEPred=-5.85D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 6.1542D-01 1.5612D+00 Trust test= 9.54D-01 RLast= 5.20D-01 DXMaxT set to 6.15D-01 ITU= 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00534 0.00880 0.01300 0.01624 Eigenvalues --- 0.01673 0.02025 0.02127 0.02134 0.02148 Eigenvalues --- 0.02192 0.02226 0.02346 0.03356 0.04244 Eigenvalues --- 0.04297 0.06424 0.11399 0.13617 0.14955 Eigenvalues --- 0.15788 0.15999 0.16000 0.16000 0.16758 Eigenvalues --- 0.21046 0.22000 0.22445 0.23319 0.24613 Eigenvalues --- 0.28483 0.32914 0.33494 0.33654 0.33804 Eigenvalues --- 0.33882 0.35855 0.37221 0.37238 0.37795 Eigenvalues --- 0.38596 0.39758 0.39927 0.42131 0.45497 Eigenvalues --- 0.47719 0.52437 0.73091 0.978811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.62D-05 Eigenvector: D39 D45 D50 D42 D53 1 0.36361 0.31344 0.31208 0.31001 0.30720 D38 D47 D44 D51 D41 1 0.30138 0.27595 0.25121 0.24798 0.24778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.35510195D-04. EnCoef did 51 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.33300 0.42864 0.00000 0.23836 0.00000 Iteration 1 RMS(Cart)= 0.08559463 RMS(Int)= 0.43266945 Iteration 2 RMS(Cart)= 0.07264067 RMS(Int)= 0.36337043 Iteration 3 RMS(Cart)= 0.06825310 RMS(Int)= 0.29601134 Iteration 4 RMS(Cart)= 0.06699564 RMS(Int)= 0.23099877 Iteration 5 RMS(Cart)= 0.06504141 RMS(Int)= 0.16941999 Iteration 6 RMS(Cart)= 0.06235435 RMS(Int)= 0.11364100 Iteration 7 RMS(Cart)= 0.05668615 RMS(Int)= 0.07164227 Iteration 8 RMS(Cart)= 0.03854877 RMS(Int)= 0.05710355 Iteration 9 RMS(Cart)= 0.01533543 RMS(Int)= 0.05639723 Iteration 10 RMS(Cart)= 0.00692107 RMS(Int)= 0.05671594 Iteration 11 RMS(Cart)= 0.00462658 RMS(Int)= 0.05706953 Iteration 12 RMS(Cart)= 0.00323392 RMS(Int)= 0.05737756 Iteration 13 RMS(Cart)= 0.00209027 RMS(Int)= 0.05760293 Iteration 14 RMS(Cart)= 0.00092382 RMS(Int)= 0.05770288 Iteration 15 RMS(Cart)= 0.00043295 RMS(Int)= 0.05774736 Iteration 16 RMS(Cart)= 0.00020235 RMS(Int)= 0.05776751 Iteration 17 RMS(Cart)= 0.00009478 RMS(Int)= 0.05777676 Iteration 18 RMS(Cart)= 0.00004440 RMS(Int)= 0.05778104 Iteration 19 RMS(Cart)= 0.00002080 RMS(Int)= 0.05778303 Iteration 20 RMS(Cart)= 0.00000975 RMS(Int)= 0.05778396 Iteration 21 RMS(Cart)= 0.00000457 RMS(Int)= 0.05778439 Iteration 22 RMS(Cart)= 0.00000214 RMS(Int)= 0.05778460 Iteration 23 RMS(Cart)= 0.00000100 RMS(Int)= 0.05778469 Iteration 24 RMS(Cart)= 0.00000047 RMS(Int)= 0.05778474 Iteration 1 RMS(Cart)= 0.00026447 RMS(Int)= 0.00005272 Iteration 2 RMS(Cart)= 0.00003900 RMS(Int)= 0.00005657 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00005824 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00005862 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00005870 Iteration 1 RMS(Cart)= 0.08375318 RMS(Int)= 0.38158443 Iteration 2 RMS(Cart)= 0.07100622 RMS(Int)= 0.31288746 Iteration 3 RMS(Cart)= 0.06735280 RMS(Int)= 0.24605597 Iteration 4 RMS(Cart)= 0.06623492 RMS(Int)= 0.18170633 Iteration 5 RMS(Cart)= 0.06438227 RMS(Int)= 0.12140366 Iteration 6 RMS(Cart)= 0.06184239 RMS(Int)= 0.07030531 Iteration 7 RMS(Cart)= 0.04456613 RMS(Int)= 0.04804025 Iteration 8 RMS(Cart)= 0.01330137 RMS(Int)= 0.04694331 Iteration 9 RMS(Cart)= 0.00576711 RMS(Int)= 0.04716163 Iteration 10 RMS(Cart)= 0.00323302 RMS(Int)= 0.04739719 Iteration 11 RMS(Cart)= 0.00129934 RMS(Int)= 0.04751164 Iteration 12 RMS(Cart)= 0.00044775 RMS(Int)= 0.04755651 Iteration 13 RMS(Cart)= 0.00015914 RMS(Int)= 0.04757297 Iteration 14 RMS(Cart)= 0.00005695 RMS(Int)= 0.04757891 Iteration 15 RMS(Cart)= 0.00002038 RMS(Int)= 0.04758105 Iteration 16 RMS(Cart)= 0.00000729 RMS(Int)= 0.04758181 Iteration 17 RMS(Cart)= 0.00000261 RMS(Int)= 0.04758209 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.04758218 Iteration 1 RMS(Cart)= 0.00050784 RMS(Int)= 0.00006033 Iteration 2 RMS(Cart)= 0.00003510 RMS(Int)= 0.00006312 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00006426 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00006452 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00006457 ITry= 2 IFail=0 DXMaxC= 2.71D+00 DCOld= 3.06D+00 DXMaxT= 6.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69386 0.00187 0.00111 0.01439 0.02135 2.71521 R2 2.58316 0.00144 -0.00206 -0.00703 -0.00878 2.57439 R3 2.87713 0.00036 -0.00019 -0.00419 -0.00818 2.86894 R4 2.58316 0.00147 -0.00204 -0.00740 -0.00852 2.57464 R5 2.87592 0.00061 -0.00027 -0.00074 0.00534 2.88126 R6 2.68683 0.00037 0.00027 0.00965 0.00934 2.69618 R7 2.04926 0.00006 0.00101 -0.01247 -0.01021 2.03905 R8 2.62442 0.00104 -0.00175 -0.01410 -0.01424 2.61019 R9 2.05741 0.00031 -0.00039 -0.00037 -0.00072 2.05669 R10 2.68680 0.00036 0.00028 0.00935 0.00852 2.69533 R11 2.05746 0.00030 -0.00039 -0.00010 -0.00048 2.05698 R12 2.04944 0.00005 0.00102 -0.01178 -0.00959 2.03986 R13 2.08512 0.00075 0.00073 0.00364 0.00400 2.08913 R14 2.08698 -0.00082 0.00056 -0.00422 -0.00324 2.08374 R15 4.48990 0.03179 0.00000 0.00000 0.00000 4.48990 R16 2.08169 -0.00046 0.00031 -0.00898 -0.00777 2.07392 R17 2.08867 0.00032 0.00106 0.00383 0.00451 2.09318 R18 4.51158 0.03107 0.00000 0.00000 0.00000 4.51158 R19 2.68653 -0.00183 0.00556 -0.01655 -0.00934 2.67719 R20 2.68620 -0.00180 0.00542 -0.01573 -0.00874 2.67746 A1 2.13736 -0.00037 -0.00070 0.00602 0.00572 2.14308 A2 1.62173 0.00128 0.00014 0.01385 0.01075 1.63249 A3 2.52409 -0.00091 0.00055 -0.01992 -0.01659 2.50750 A4 2.13676 -0.00046 -0.00062 0.00315 -0.00063 2.13613 A5 1.62068 0.00141 0.00022 0.00987 0.01544 1.63612 A6 2.52566 -0.00095 0.00039 -0.01344 -0.01558 2.51008 A7 2.01838 0.00038 0.00120 -0.01071 -0.00749 2.01089 A8 2.15799 -0.00048 0.00071 0.01809 0.01651 2.17450 A9 2.10681 0.00010 -0.00191 -0.00738 -0.00902 2.09779 A10 2.12787 0.00005 -0.00056 0.00679 0.00645 2.13432 A11 2.06291 0.00033 -0.00137 -0.01296 -0.01348 2.04942 A12 2.09240 -0.00038 0.00193 0.00617 0.00703 2.09944 A13 2.12788 0.00004 -0.00054 0.00674 0.00583 2.13371 A14 2.09249 -0.00037 0.00192 0.00654 0.00766 2.10015 A15 2.06281 0.00033 -0.00138 -0.01328 -0.01349 2.04932 A16 2.01810 0.00035 0.00123 -0.01211 -0.01000 2.00810 A17 2.15796 -0.00047 0.00071 0.01775 0.01685 2.17481 A18 2.10713 0.00012 -0.00194 -0.00564 -0.00686 2.10027 A19 1.92490 -0.00034 0.00179 -0.02325 -0.01348 1.91142 A20 1.92422 0.00050 -0.00549 0.04486 0.02953 1.95375 A21 2.75926 -0.00013 -0.00055 -0.02152 -0.02883 2.73043 A22 1.93575 -0.00010 0.00161 0.01292 0.01351 1.94925 A23 1.41366 0.00057 0.00762 -0.06885 -0.06559 1.34807 A24 1.41885 -0.00058 -0.00355 0.06173 0.05964 1.47849 A25 1.93793 0.00020 -0.00206 0.01908 0.01197 1.94991 A26 1.92077 -0.00012 -0.00147 0.00914 0.01635 1.93712 A27 2.74733 0.00007 -0.00047 -0.02126 -0.04639 2.70094 A28 1.93393 -0.00010 0.00165 0.01853 0.01948 1.95341 A29 1.41281 -0.00038 0.00355 -0.08241 -0.06812 1.34469 A30 1.42249 0.00025 0.00035 0.06676 0.07007 1.49256 A31 0.67572 -0.00264 0.00050 0.01947 0.02299 0.69871 A32 1.58638 0.00180 -0.02783 0.10273 0.40650 1.99288 A33 2.17273 -0.00171 -0.02486 -0.34080 -0.44656 1.72617 A34 2.25827 -0.00082 -0.02488 0.01070 -0.19101 2.06726 A35 1.62388 0.00054 -0.01485 0.23755 0.39404 2.01792 A36 2.29465 -0.00011 -0.02820 -0.02460 -0.12203 2.17261 D1 -0.00624 0.00025 0.00528 -0.02895 -0.01336 -0.01960 D2 -3.13654 0.00021 0.00488 -0.00354 0.01019 -3.12635 D3 3.13640 0.00014 0.00076 -0.00110 -0.00171 3.13469 D4 0.00610 0.00010 0.00036 0.02431 0.02184 0.02794 D5 0.00293 -0.00020 -0.00464 0.02174 0.00751 0.01043 D6 -3.14035 -0.00012 -0.00353 0.01658 0.00499 -3.13535 D7 -3.14047 0.00001 0.00316 -0.02624 -0.01208 3.13063 D8 -0.00056 0.00008 0.00427 -0.03141 -0.01459 -0.01515 D9 2.04585 0.00054 0.01512 -0.10509 -0.05341 1.99243 D10 -2.09378 0.00052 0.01465 -0.07412 -0.02525 -2.11903 D11 -0.01665 -0.00005 -0.01403 0.22322 0.20977 0.19311 D12 -1.09422 0.00037 0.00853 -0.06456 -0.03692 -1.13114 D13 1.04934 0.00035 0.00805 -0.03358 -0.00876 1.04058 D14 3.12646 -0.00022 -0.02062 0.26375 0.22626 -2.93046 D15 0.00553 -0.00013 -0.00233 0.01738 0.01081 0.01634 D16 -3.13617 -0.00008 -0.00096 0.01144 0.00801 -3.12816 D17 3.12761 -0.00004 -0.00163 -0.02618 -0.02859 3.09902 D18 -0.01409 0.00002 -0.00026 -0.03212 -0.03139 -0.04547 D19 -2.08672 0.00020 0.00797 -0.07340 -0.05237 -2.13910 D20 2.04868 0.00028 0.00831 -0.11642 -0.09815 1.95053 D21 -0.00895 -0.00028 0.01217 -0.31423 -0.27659 -0.28554 D22 1.07136 0.00013 0.00738 -0.03661 -0.01902 1.05234 D23 -1.07642 0.00020 0.00772 -0.07963 -0.06480 -1.14122 D24 -3.13405 -0.00036 0.01158 -0.27744 -0.24324 2.90589 D25 -0.00221 -0.00001 -0.00068 -0.00196 -0.00421 -0.00642 D26 3.13935 0.00005 0.00116 -0.01049 -0.00788 3.13147 D27 3.13949 -0.00006 -0.00201 0.00379 -0.00155 3.13794 D28 -0.00214 0.00000 -0.00016 -0.00475 -0.00522 -0.00735 D29 -0.00073 0.00005 0.00105 -0.00356 -0.00077 -0.00151 D30 -3.14148 0.00005 0.00163 -0.00697 -0.00209 3.13961 D31 3.14089 -0.00001 -0.00083 0.00511 0.00300 -3.13930 D32 0.00014 -0.00002 -0.00025 0.00170 0.00168 0.00182 D33 0.00038 0.00005 0.00161 -0.00628 -0.00085 -0.00047 D34 -3.13958 -0.00002 0.00054 -0.00130 0.00153 -3.13806 D35 3.14114 0.00006 0.00105 -0.00292 0.00045 3.14159 D36 0.00118 -0.00002 -0.00003 0.00206 0.00282 0.00400 D37 0.01138 -0.00003 0.01447 -0.26026 -0.24399 -0.23261 D38 3.05569 0.00002 0.07974 -1.67290 -1.43663 1.61906 D39 -0.70518 0.00033 0.02045 -1.92521 -1.61483 -2.32001 D40 -2.13816 -0.00047 -0.01230 0.03871 -0.00960 -2.14776 D41 0.90616 -0.00042 0.05297 -1.37393 -1.20224 -0.29609 D42 -2.85471 -0.00011 -0.00632 -1.62623 -1.38045 2.04802 D43 2.17379 -0.00036 -0.01302 0.02384 -0.02223 2.15155 D44 -1.06509 -0.00031 0.05225 -1.38879 -1.21488 -2.27996 D45 1.45723 0.00000 -0.00704 -1.64110 -1.39308 0.06415 D46 0.00326 0.00021 -0.01327 0.30878 0.27337 0.27663 D47 -0.12273 0.00036 0.07181 -1.52563 -1.25101 -1.37374 D48 2.57189 -0.00030 -0.02202 -1.08364 -1.03333 1.53856 D49 2.17244 -0.00015 -0.01019 0.10409 0.08927 2.26171 D50 2.04645 -0.00001 0.07489 -1.73031 -1.43511 0.61134 D51 -1.54211 -0.00067 -0.01894 -1.28832 -1.21743 -2.75954 D52 -2.14205 -0.00023 -0.00937 0.12647 0.10541 -2.03664 D53 -2.26805 -0.00009 0.07572 -1.70793 -1.41897 2.59617 D54 0.42658 -0.00075 -0.01811 -1.26594 -1.20129 -0.77471 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 2.713225 0.001800 NO RMS Displacement 0.424926 0.001200 NO Predicted change in Energy=-2.684221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057181 -0.481812 -0.136749 2 6 0 -0.646976 -0.448214 0.136512 3 6 0 0.043757 0.718991 0.265988 4 6 0 -0.737110 1.905504 0.131583 5 6 0 -2.094855 1.870693 -0.119753 6 6 0 -2.811020 0.645721 -0.264314 7 6 0 -2.113344 -1.998869 -0.152527 8 6 0 -0.505385 -1.966181 0.115745 9 1 0 1.103284 0.785585 0.458984 10 1 0 -0.222883 2.858760 0.238308 11 1 0 -2.660205 2.796017 -0.214612 12 1 0 -3.871857 0.654639 -0.463678 13 1 0 -2.726166 -2.354608 0.696041 14 1 0 -0.094072 -2.348683 1.058590 15 1 0 0.088118 -2.297365 -0.758890 16 1 0 -2.485558 -2.387407 -1.115009 17 16 0 -1.314270 -4.211462 0.180739 18 8 0 -1.656904 -4.769176 1.437169 19 8 0 -1.679867 -4.767354 -1.070175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436829 0.000000 3 C 2.453175 1.362440 0.000000 4 C 2.741144 2.355449 1.426755 0.000000 5 C 2.352868 2.745788 2.459446 1.381251 0.000000 6 C 1.362306 2.457731 2.904538 2.458636 1.426305 7 C 1.518178 2.153674 3.494997 4.149563 3.869745 8 C 2.162215 1.524698 2.744865 3.878646 4.159745 9 H 3.456838 2.165562 1.079018 2.179096 3.426440 10 H 3.829457 3.335610 2.156495 1.088355 2.146803 11 H 3.333746 3.834242 3.443316 2.147361 1.088505 12 H 2.165977 3.460690 3.983540 3.427191 2.180552 13 H 2.156025 2.875838 4.159860 4.735347 4.349395 14 H 2.961054 2.183509 3.171410 4.401244 4.816093 15 H 2.878472 2.182079 3.186024 4.374706 4.748323 16 H 2.184443 2.950790 4.237251 4.800016 4.390285 17 S 3.816150 3.822208 5.114770 6.144331 6.139398 18 O 4.584640 4.624108 5.863778 6.863085 6.834008 19 O 4.402217 4.601948 5.903914 6.845440 6.718570 6 7 8 9 10 6 C 0.000000 7 C 2.737354 0.000000 8 C 3.504630 1.630512 0.000000 9 H 3.983026 4.298119 3.205908 0.000000 10 H 3.442183 5.227156 4.834758 2.470925 0.000000 11 H 2.156151 4.826370 5.237453 4.319655 2.479841 12 H 1.079445 3.198483 4.305527 5.061668 4.320410 13 H 3.151421 1.105518 2.327979 4.957993 5.801306 14 H 4.254214 2.380470 1.097471 3.408346 5.273226 15 H 4.160693 2.302871 1.107662 3.466751 5.260870 16 H 3.166935 1.102667 2.369234 5.042333 5.871408 17 S 5.102015 2.375953 2.387426 5.558099 7.154193 18 O 5.792075 3.226464 3.305894 6.279399 7.853603 19 O 5.588408 2.948641 3.260733 6.396827 7.873534 11 12 13 14 15 11 H 0.000000 12 H 2.472981 0.000000 13 H 5.230925 3.422444 0.000000 14 H 5.888465 5.060524 2.656953 0.000000 15 H 5.813094 4.948018 3.168644 1.827310 0.000000 16 H 5.263944 3.405893 1.827257 3.231909 2.599758 17 S 7.146510 5.534932 2.388911 2.393627 2.552129 18 O 7.808146 6.159303 2.742760 2.905952 3.738667 19 O 7.674479 5.879683 3.167902 3.591150 3.053444 16 17 18 19 16 H 0.000000 17 S 2.525481 0.000000 18 O 3.587910 1.416707 0.000000 19 O 2.513025 1.416850 2.507451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151029 -0.691800 -0.028301 2 6 0 1.207669 0.738146 0.100251 3 6 0 2.385486 1.422452 0.127012 4 6 0 3.557887 0.619783 -0.002709 5 6 0 3.500539 -0.753661 -0.137682 6 6 0 2.264886 -1.465846 -0.155004 7 6 0 -0.365737 -0.730515 0.024492 8 6 0 -0.305468 0.887960 0.212842 9 1 0 2.469733 2.492846 0.233965 10 1 0 4.518673 1.131014 0.004333 11 1 0 4.415526 -1.334970 -0.236279 12 1 0 2.256261 -2.540248 -0.258859 13 1 0 -0.760385 -1.078020 -0.947960 14 1 0 -0.706973 1.550567 -0.564454 15 1 0 -0.596904 1.218532 1.229062 16 1 0 -0.733273 -1.351076 0.858577 17 16 0 -2.569085 0.158307 0.004404 18 8 0 -3.171857 0.186507 -1.277365 19 8 0 -3.095023 -0.534091 1.123082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9785595 0.4618860 0.4351866 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 328.0350765011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962798 -0.270199 -0.000895 0.003349 Ang= -31.35 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) = 0.490914946653E-02 A.U. after 20 cycles NFock= 19 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007088016 -0.006376670 0.002769497 2 6 -0.004332288 -0.007323146 -0.004919286 3 6 -0.003248621 0.003324227 0.000179445 4 6 0.005772240 0.000553614 0.001562812 5 6 -0.005801551 0.000460725 -0.000971606 6 6 0.003069447 0.003536736 0.000085268 7 6 0.006705982 0.026219583 0.007107843 8 6 -0.009965567 0.029972322 -0.011322935 9 1 0.002562452 -0.001003253 0.000543915 10 1 -0.000432484 0.001332072 -0.000282908 11 1 0.000461035 0.001356231 0.000047384 12 1 -0.002322758 -0.001123123 -0.000486880 13 1 -0.001597407 0.000843229 -0.000854833 14 1 -0.002389710 0.001143002 0.000856278 15 1 -0.000349122 0.000823391 0.003268543 16 1 0.003824982 0.000072921 0.000451064 17 16 0.000158094 -0.059648839 0.003157565 18 8 0.000469810 0.003995401 0.012052056 19 8 0.000327449 0.001841576 -0.013243220 ------------------------------------------------------------------- Cartesian Forces: Max 0.059648839 RMS 0.010415630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026176355 RMS 0.005339982 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 18 19 21 20 DE= 2.06D-03 DEPred=-2.68D-02 R=-7.68D-02 Trust test=-7.68D-02 RLast= 4.70D+00 DXMaxT set to 3.08D-01 ITU= -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58138. Iteration 1 RMS(Cart)= 0.08855861 RMS(Int)= 0.18783872 Iteration 2 RMS(Cart)= 0.07164362 RMS(Int)= 0.11807846 Iteration 3 RMS(Cart)= 0.06686265 RMS(Int)= 0.05199255 Iteration 4 RMS(Cart)= 0.04919168 RMS(Int)= 0.01052814 Iteration 5 RMS(Cart)= 0.00346722 RMS(Int)= 0.00999442 Iteration 6 RMS(Cart)= 0.00002818 RMS(Int)= 0.00999440 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00999440 Iteration 1 RMS(Cart)= 0.00057386 RMS(Int)= 0.00004990 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00005030 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005038 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71521 -0.01650 -0.01242 0.00000 -0.02362 2.69159 R2 2.57439 0.00385 0.00510 0.00000 0.00495 2.57933 R3 2.86894 -0.00183 0.00476 0.00000 0.00423 2.87317 R4 2.57464 0.00366 0.00495 0.00000 0.00479 2.57943 R5 2.88126 -0.00481 -0.00311 0.00000 -0.00373 2.87753 R6 2.69618 0.00082 -0.00543 0.00000 -0.00528 2.69090 R7 2.03905 0.00255 0.00594 0.00000 0.00594 2.04499 R8 2.61019 0.00446 0.00828 0.00000 0.00857 2.61876 R9 2.05669 0.00093 0.00042 0.00000 0.00042 2.05711 R10 2.69533 0.00126 -0.00496 0.00000 -0.00480 2.69053 R11 2.05698 0.00091 0.00028 0.00000 0.00028 2.05726 R12 2.03986 0.00236 0.00557 0.00000 0.00557 2.04543 R13 2.08913 -0.00004 -0.00233 0.00000 -0.00233 2.08680 R14 2.08374 -0.00171 0.00189 0.00000 0.00189 2.08563 R15 4.48990 0.02348 0.00000 0.00000 0.00000 4.48990 R16 2.07392 -0.00056 0.00452 0.00000 0.00452 2.07844 R17 2.09318 -0.00301 -0.00262 0.00000 -0.00262 2.09056 R18 4.51158 0.02618 0.00000 0.00000 0.00000 4.51158 R19 2.67719 0.00900 0.00543 0.00000 0.00543 2.68262 R20 2.67746 0.01089 0.00508 0.00000 0.00508 2.68254 A1 2.14308 0.00104 -0.00333 0.00000 -0.00140 2.14168 A2 1.63249 -0.00516 -0.00625 0.00000 -0.01256 1.61993 A3 2.50750 0.00413 0.00964 0.00000 0.01404 2.52154 A4 2.13613 0.00213 0.00037 0.00000 0.00232 2.13844 A5 1.63612 -0.00627 -0.00898 0.00000 -0.01530 1.62082 A6 2.51008 0.00417 0.00906 0.00000 0.01354 2.52361 A7 2.01089 0.00072 0.00436 0.00000 0.00316 2.01405 A8 2.17450 -0.00155 -0.00960 0.00000 -0.00900 2.16550 A9 2.09779 0.00082 0.00524 0.00000 0.00584 2.10364 A10 2.13432 -0.00253 -0.00375 0.00000 -0.00450 2.12983 A11 2.04942 0.00235 0.00784 0.00000 0.00821 2.05763 A12 2.09944 0.00017 -0.00409 0.00000 -0.00371 2.09572 A13 2.13371 -0.00237 -0.00339 0.00000 -0.00413 2.12958 A14 2.10015 0.00005 -0.00445 0.00000 -0.00408 2.09607 A15 2.04932 0.00232 0.00784 0.00000 0.00821 2.05753 A16 2.00810 0.00101 0.00581 0.00000 0.00463 2.01273 A17 2.17481 -0.00167 -0.00980 0.00000 -0.00920 2.16560 A18 2.10027 0.00066 0.00399 0.00000 0.00458 2.10485 A19 1.91142 -0.00185 0.00783 0.00000 0.00583 1.91726 A20 1.95375 -0.00354 -0.01717 0.00000 -0.02026 1.93348 A21 2.73043 0.01356 0.01676 0.00000 0.03185 2.76228 A22 1.94925 0.00037 -0.00785 0.00000 -0.00808 1.94117 A23 1.34807 -0.00152 0.03813 0.00000 0.03648 1.38454 A24 1.47849 -0.00653 -0.03468 0.00000 -0.04025 1.43825 A25 1.94991 -0.00242 -0.00696 0.00000 -0.00799 1.94192 A26 1.93712 -0.00386 -0.00950 0.00000 -0.01389 1.92323 A27 2.70094 0.01448 0.02697 0.00000 0.04270 2.74364 A28 1.95341 0.00043 -0.01132 0.00000 -0.01157 1.94184 A29 1.34469 -0.00332 0.03961 0.00000 0.03664 1.38133 A30 1.49256 -0.00507 -0.04074 0.00000 -0.04615 1.44641 A31 0.69871 -0.01580 -0.01337 0.00000 -0.02462 0.67409 A32 1.99288 -0.00112 -0.23633 0.00000 -0.29740 1.69548 A33 1.72617 0.00204 0.25962 0.00000 0.27126 1.99743 A34 2.06726 -0.00324 0.11105 0.00000 0.16066 2.22792 A35 2.01792 -0.00598 -0.22908 0.00000 -0.26811 1.74981 A36 2.17261 0.00739 0.07095 0.00000 0.07703 2.24964 D1 -0.01960 0.00068 0.00777 0.00000 0.00661 -0.01299 D2 -3.12635 0.00004 -0.00592 0.00000 -0.00747 -3.13382 D3 3.13469 -0.00013 0.00100 0.00000 0.00060 3.13529 D4 0.02794 -0.00077 -0.01270 0.00000 -0.01348 0.01446 D5 0.01043 -0.00057 -0.00436 0.00000 -0.00335 0.00708 D6 -3.13535 -0.00053 -0.00290 0.00000 -0.00218 -3.13753 D7 3.13063 0.00066 0.00702 0.00000 0.00655 3.13719 D8 -0.01515 0.00070 0.00849 0.00000 0.00772 -0.00743 D9 1.99243 0.00385 0.03105 0.00000 0.03020 2.02263 D10 -2.11903 0.00047 0.01468 0.00000 0.00997 -2.10906 D11 0.19311 0.00024 -0.12195 0.00000 -0.12459 0.06852 D12 -1.13114 0.00280 0.02147 0.00000 0.02186 -1.10928 D13 1.04058 -0.00058 0.00509 0.00000 0.00163 1.04221 D14 -2.93046 -0.00081 -0.13154 0.00000 -0.13293 -3.06339 D15 0.01634 -0.00029 -0.00628 0.00000 -0.00577 0.01057 D16 -3.12816 -0.00034 -0.00466 0.00000 -0.00444 -3.13260 D17 3.09902 0.00043 0.01662 0.00000 0.01734 3.11637 D18 -0.04547 0.00039 0.01825 0.00000 0.01867 -0.02680 D19 -2.13910 -0.00108 0.03045 0.00000 0.02790 -2.11119 D20 1.95053 0.00315 0.05706 0.00000 0.05907 2.00960 D21 -0.28554 -0.00029 0.16080 0.00000 0.16127 -0.12427 D22 1.05234 -0.00178 0.01106 0.00000 0.00828 1.06062 D23 -1.14122 0.00244 0.03767 0.00000 0.03945 -1.10177 D24 2.90589 -0.00100 0.14141 0.00000 0.14165 3.04754 D25 -0.00642 -0.00005 0.00245 0.00000 0.00264 -0.00379 D26 3.13147 0.00015 0.00458 0.00000 0.00446 3.13594 D27 3.13794 -0.00001 0.00090 0.00000 0.00138 3.13932 D28 -0.00735 0.00020 0.00303 0.00000 0.00321 -0.00414 D29 -0.00151 0.00016 0.00045 0.00000 0.00020 -0.00131 D30 3.13961 0.00025 0.00122 0.00000 0.00093 3.14054 D31 -3.13930 -0.00006 -0.00174 0.00000 -0.00169 -3.14099 D32 0.00182 0.00003 -0.00097 0.00000 -0.00096 0.00086 D33 -0.00047 0.00020 0.00049 0.00000 0.00016 -0.00030 D34 -3.13806 0.00016 -0.00089 0.00000 -0.00093 -3.13899 D35 3.14159 0.00011 -0.00026 0.00000 -0.00055 3.14104 D36 0.00400 0.00008 -0.00164 0.00000 -0.00164 0.00236 D37 -0.23261 0.00079 0.14185 0.00000 0.14549 -0.08712 D38 1.61906 -0.00498 0.83522 0.00000 0.84266 2.46172 D39 -2.32001 0.00532 0.93883 0.00000 0.92056 -1.39945 D40 -2.14776 0.00124 0.00558 0.00000 0.01132 -2.13644 D41 -0.29609 -0.00453 0.69896 0.00000 0.70848 0.41239 D42 2.04802 0.00577 0.80256 0.00000 0.78639 2.83441 D43 2.15155 -0.00133 0.01292 0.00000 0.01646 2.16801 D44 -2.27996 -0.00710 0.70630 0.00000 0.71362 -1.56634 D45 0.06415 0.00320 0.80990 0.00000 0.79153 0.85568 D46 0.27663 0.00006 -0.15893 0.00000 -0.15958 0.11705 D47 -1.37374 0.00523 0.72731 0.00000 0.71524 -0.65850 D48 1.53856 -0.00186 0.60076 0.00000 0.61295 2.15151 D49 2.26171 -0.00336 -0.05190 0.00000 -0.05408 2.20764 D50 0.61134 0.00181 0.83434 0.00000 0.82074 1.43208 D51 -2.75954 -0.00527 0.70779 0.00000 0.71846 -2.04108 D52 -2.03664 -0.00083 -0.06128 0.00000 -0.06090 -2.09754 D53 2.59617 0.00434 0.82496 0.00000 0.81392 -2.87310 D54 -0.77471 -0.00275 0.69840 0.00000 0.71163 -0.06308 Item Value Threshold Converged? Maximum Force 0.017414 0.000450 NO RMS Force 0.004179 0.000300 NO Maximum Displacement 1.820985 0.001800 NO RMS Displacement 0.262314 0.001200 NO Predicted change in Energy=-1.905720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073815 -0.479698 -0.040673 2 6 0 -0.657185 -0.454249 0.105004 3 6 0 0.056155 0.708964 0.140314 4 6 0 -0.714735 1.901552 0.034818 5 6 0 -2.093803 1.875847 -0.099025 6 6 0 -2.825477 0.655190 -0.140943 7 6 0 -2.125227 -1.998836 -0.005380 8 6 0 -0.556319 -1.973351 0.133915 9 1 0 1.132449 0.757302 0.241925 10 1 0 -0.187101 2.853263 0.063893 11 1 0 -2.652241 2.807170 -0.176164 12 1 0 -3.902488 0.661810 -0.248555 13 1 0 -2.684745 -2.334500 0.885527 14 1 0 -0.096601 -2.324855 1.069221 15 1 0 0.003141 -2.335781 -0.748974 16 1 0 -2.573333 -2.397096 -0.932023 17 16 0 -1.333494 -4.229868 0.196624 18 8 0 -2.441430 -4.745651 0.918881 19 8 0 -0.716244 -4.742431 -0.974432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.445903 1.364978 0.000000 4 C 2.742835 2.357548 1.423961 0.000000 5 C 2.356352 2.744967 2.457889 1.385786 0.000000 6 C 1.364924 2.448026 2.895824 2.457548 1.423765 7 C 1.520417 2.133795 3.480206 4.147786 3.875941 8 C 2.136416 1.522722 2.751359 3.879405 4.151438 9 H 3.448211 2.165501 1.082161 2.182725 3.431631 10 H 3.831351 3.341004 2.159406 1.088576 2.148814 11 H 3.340125 3.833556 3.440644 2.149089 1.088653 12 H 2.165710 3.450012 3.977976 3.432059 2.183480 13 H 2.161336 2.873249 4.162997 4.748555 4.364123 14 H 2.923327 2.177874 3.176517 4.394837 4.795780 15 H 2.874106 2.169211 3.172399 4.368600 4.749465 16 H 2.172657 2.919195 4.208529 4.782001 4.379711 17 S 3.829904 3.836807 5.130922 6.164686 6.159970 18 O 4.387966 4.718269 6.049539 6.924475 6.708294 19 O 4.570099 4.422350 5.617559 6.720200 6.816568 6 7 8 9 10 6 C 0.000000 7 C 2.748195 0.000000 8 C 3.483367 1.575285 0.000000 9 H 3.977712 4.274332 3.212487 0.000000 10 H 3.440133 5.225323 4.841222 2.483135 0.000000 11 H 2.159229 4.837830 5.228998 4.324423 2.477230 12 H 1.082394 3.208867 4.276354 5.059672 4.324835 13 H 3.164125 1.104286 2.285945 4.954234 5.816029 14 H 4.218048 2.318702 1.099861 3.419748 5.275584 15 H 4.161333 2.279565 1.106275 3.438660 5.255771 16 H 3.163200 1.103665 2.320372 5.006116 5.852540 17 S 5.118960 2.375953 2.387426 5.563704 7.176530 18 O 5.517228 2.915346 3.443176 6.596468 7.972234 19 O 5.854731 3.232895 2.986940 5.928259 7.684574 11 12 13 14 15 11 H 0.000000 12 H 2.484135 0.000000 13 H 5.250239 3.427377 0.000000 14 H 5.866852 5.014128 2.594672 0.000000 15 H 5.816280 4.948729 3.145844 1.820962 0.000000 16 H 5.259461 3.404510 1.822038 3.185027 2.583696 17 S 7.169238 5.543142 2.427527 2.433188 2.503661 18 O 7.634702 5.721734 2.423627 3.373585 3.816431 19 O 7.834653 6.315447 3.623890 3.225701 2.521965 16 17 18 19 16 H 0.000000 17 S 2.483968 0.000000 18 O 2.993152 1.419580 0.000000 19 O 2.991851 1.419539 2.561428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152226 -0.678756 0.135638 2 6 0 1.198434 0.713839 -0.159750 3 6 0 2.372413 1.398428 -0.287318 4 6 0 3.553810 0.621712 -0.117968 5 6 0 3.507767 -0.734784 0.161676 6 6 0 2.276167 -1.435870 0.298589 7 6 0 -0.367923 -0.706307 0.127990 8 6 0 -0.319088 0.838361 -0.177197 9 1 0 2.436663 2.456900 -0.503145 10 1 0 4.513414 1.126127 -0.216589 11 1 0 4.430978 -1.298577 0.284090 12 1 0 2.266947 -2.495407 0.519663 13 1 0 -0.727157 -1.350776 -0.693629 14 1 0 -0.678232 1.202837 -1.150781 15 1 0 -0.657895 1.494469 0.646561 16 1 0 -0.758295 -1.046682 1.102583 17 16 0 -2.588721 0.099585 -0.124492 18 8 0 -3.134235 -1.069068 -0.717682 19 8 0 -3.071980 0.846320 0.981826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9842583 0.4714950 0.4291433 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 328.6420152399 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.028793 -0.000033 0.002396 Ang= -3.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965671 0.259764 0.000365 -0.001170 Ang= 30.11 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) = 0.191876710039E-02 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870538 -0.002024884 0.000347523 2 6 0.003036410 -0.002105752 -0.001204934 3 6 -0.000653123 0.003081187 0.000396987 4 6 0.003588481 -0.000041793 0.000608366 5 6 -0.003547751 -0.000128849 -0.000250864 6 6 0.000441830 0.003031506 -0.000427439 7 6 -0.012676374 0.025769494 0.000295945 8 6 0.011686135 0.028175702 -0.004407130 9 1 0.001067678 -0.000577310 0.000122599 10 1 -0.000291035 0.000782020 -0.000182484 11 1 0.000292472 0.000793615 -0.000006650 12 1 -0.000987052 -0.000610469 -0.000088342 13 1 -0.002992449 0.000602654 0.000811177 14 1 -0.000863575 0.000517467 0.000543928 15 1 0.001453415 -0.000414042 0.000655573 16 1 0.001834360 -0.000371449 0.000208442 17 16 -0.000283037 -0.060695369 0.002333452 18 8 -0.001777107 0.001747019 0.003159818 19 8 0.002541257 0.002469253 -0.002915965 ------------------------------------------------------------------- Cartesian Forces: Max 0.060695369 RMS 0.009904482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030677610 RMS 0.004265461 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 20 22 ITU= 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00569 0.00906 0.01318 0.01628 Eigenvalues --- 0.01676 0.02024 0.02127 0.02135 0.02147 Eigenvalues --- 0.02194 0.02227 0.02347 0.03469 0.04209 Eigenvalues --- 0.04328 0.07635 0.11560 0.13875 0.14971 Eigenvalues --- 0.15663 0.15998 0.16000 0.16000 0.17278 Eigenvalues --- 0.19976 0.21896 0.22001 0.22981 0.24606 Eigenvalues --- 0.28490 0.32895 0.33330 0.33654 0.33804 Eigenvalues --- 0.33952 0.35889 0.37231 0.37244 0.37807 Eigenvalues --- 0.38680 0.39762 0.40149 0.42140 0.45478 Eigenvalues --- 0.47722 0.56677 0.74502 0.997641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.09961753D-04 EMin= 3.07961262D-04 Quartic linear search produced a step of 0.04302. Iteration 1 RMS(Cart)= 0.03033999 RMS(Int)= 0.00147082 Iteration 2 RMS(Cart)= 0.00131909 RMS(Int)= 0.00062570 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00062570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062570 Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69159 0.00549 -0.00010 0.00846 0.00900 2.70059 R2 2.57933 0.00317 -0.00016 0.00072 0.00056 2.57990 R3 2.87317 0.00181 -0.00017 0.00276 0.00261 2.87579 R4 2.57943 0.00309 -0.00016 0.00054 0.00039 2.57982 R5 2.87753 0.00063 0.00007 0.00095 0.00106 2.87859 R6 2.69090 0.00033 0.00017 0.00035 0.00052 2.69141 R7 2.04499 0.00105 -0.00018 -0.00073 -0.00092 2.04407 R8 2.61876 0.00296 -0.00024 -0.00009 -0.00036 2.61840 R9 2.05711 0.00054 -0.00001 0.00077 0.00076 2.05787 R10 2.69053 0.00050 0.00016 0.00062 0.00077 2.69130 R11 2.05726 0.00053 -0.00001 0.00078 0.00077 2.05803 R12 2.04543 0.00099 -0.00017 -0.00081 -0.00099 2.04444 R13 2.08680 0.00199 0.00007 0.00016 0.00023 2.08703 R14 2.08563 -0.00079 -0.00006 0.00075 0.00069 2.08631 R15 4.48990 0.02964 0.00000 0.00000 0.00000 4.48990 R16 2.07844 -0.00006 -0.00014 -0.00001 -0.00015 2.07828 R17 2.09056 0.00035 0.00008 -0.00111 -0.00103 2.08953 R18 4.51158 0.03068 0.00000 0.00000 0.00000 4.51158 R19 2.68262 0.00236 -0.00017 -0.00492 -0.00509 2.67753 R20 2.68254 0.00262 -0.00016 -0.00425 -0.00441 2.67813 A1 2.14168 -0.00144 0.00019 -0.00154 -0.00146 2.14022 A2 1.61993 0.00274 -0.00008 0.00391 0.00421 1.62414 A3 2.52154 -0.00129 -0.00011 -0.00237 -0.00275 2.51879 A4 2.13844 -0.00099 0.00007 -0.00050 -0.00055 2.13790 A5 1.62082 0.00197 0.00001 0.00196 0.00236 1.62318 A6 2.52361 -0.00097 -0.00009 -0.00137 -0.00174 2.52187 A7 2.01405 0.00114 -0.00019 -0.00003 -0.00014 2.01391 A8 2.16550 -0.00121 0.00032 -0.00058 -0.00029 2.16521 A9 2.10364 0.00007 -0.00014 0.00061 0.00043 2.10407 A10 2.12983 -0.00001 0.00008 0.00081 0.00093 2.13076 A11 2.05763 0.00067 -0.00023 0.00071 0.00046 2.05809 A12 2.09572 -0.00066 0.00014 -0.00151 -0.00139 2.09433 A13 2.12958 0.00008 0.00007 0.00106 0.00118 2.13076 A14 2.09607 -0.00072 0.00015 -0.00167 -0.00154 2.09453 A15 2.05753 0.00064 -0.00023 0.00061 0.00036 2.05790 A16 2.01273 0.00124 -0.00023 0.00021 0.00006 2.01278 A17 2.16560 -0.00125 0.00033 -0.00072 -0.00043 2.16518 A18 2.10485 0.00001 -0.00010 0.00051 0.00037 2.10522 A19 1.91726 -0.00092 -0.00033 -0.00041 -0.00056 1.91669 A20 1.93348 0.00145 0.00040 0.00212 0.00264 1.93612 A21 2.76228 -0.00273 0.00013 -0.00748 -0.00814 2.75414 A22 1.94117 0.00007 0.00023 0.00228 0.00252 1.94369 A23 1.38454 0.00250 -0.00125 0.00460 0.00348 1.38803 A24 1.43825 -0.00012 0.00083 0.00087 0.00199 1.44024 A25 1.94192 -0.00012 0.00017 -0.00129 -0.00103 1.94089 A26 1.92323 0.00064 0.00011 0.00241 0.00274 1.92597 A27 2.74364 -0.00181 -0.00016 -0.00422 -0.00524 2.73840 A28 1.94184 -0.00008 0.00034 0.00156 0.00191 1.94375 A29 1.38133 0.00073 -0.00135 0.00271 0.00157 1.38289 A30 1.44641 0.00065 0.00103 -0.00007 0.00123 1.44765 A31 0.67409 -0.00019 -0.00007 0.00600 0.00661 0.68070 A32 1.69548 -0.00173 0.00469 -0.01441 -0.00682 1.68866 A33 1.99743 -0.00242 -0.00754 -0.04863 -0.05762 1.93982 A34 2.22792 -0.00191 -0.00131 -0.03186 -0.03583 2.19209 A35 1.74981 -0.00261 0.00542 -0.00422 0.00389 1.75370 A36 2.24964 0.00387 -0.00194 0.02565 0.02218 2.27182 D1 -0.01299 0.00058 -0.00029 0.00248 0.00225 -0.01074 D2 -3.13382 0.00040 0.00012 -0.00056 -0.00038 -3.13420 D3 3.13529 0.00031 -0.00005 0.00194 0.00189 3.13717 D4 0.01446 0.00013 0.00036 -0.00110 -0.00075 0.01371 D5 0.00708 -0.00043 0.00018 -0.00131 -0.00119 0.00590 D6 -3.13753 -0.00028 0.00012 -0.00128 -0.00121 -3.13874 D7 3.13719 0.00005 -0.00024 -0.00034 -0.00051 3.13667 D8 -0.00743 0.00020 -0.00030 -0.00031 -0.00054 -0.00796 D9 2.02263 0.00097 -0.00100 0.00239 0.00150 2.02413 D10 -2.10906 0.00141 -0.00066 0.00645 0.00610 -2.10296 D11 0.06852 -0.00018 0.00366 0.00005 0.00388 0.07240 D12 -1.10928 0.00057 -0.00065 0.00159 0.00094 -1.10834 D13 1.04221 0.00101 -0.00031 0.00564 0.00555 1.04776 D14 -3.06339 -0.00058 0.00402 -0.00076 0.00332 -3.06007 D15 0.01057 -0.00031 0.00022 -0.00184 -0.00165 0.00892 D16 -3.13260 -0.00021 0.00015 -0.00246 -0.00232 -3.13492 D17 3.11637 0.00005 -0.00048 0.00348 0.00298 3.11934 D18 -0.02680 0.00014 -0.00055 0.00286 0.00231 -0.02450 D19 -2.11119 0.00071 -0.00105 0.00628 0.00539 -2.10580 D20 2.00960 0.00043 -0.00168 0.00346 0.00169 2.01129 D21 -0.12427 -0.00011 -0.00496 0.00453 -0.00046 -0.12472 D22 1.06062 0.00043 -0.00046 0.00181 0.00150 1.06211 D23 -1.10177 0.00016 -0.00109 -0.00102 -0.00220 -1.10398 D24 3.04754 -0.00039 -0.00437 0.00005 -0.00435 3.04319 D25 -0.00379 -0.00002 -0.00007 0.00030 0.00023 -0.00356 D26 3.13594 0.00013 -0.00015 0.00035 0.00021 3.13614 D27 3.13932 -0.00011 -0.00001 0.00090 0.00087 3.14019 D28 -0.00414 0.00004 -0.00009 0.00094 0.00085 -0.00329 D29 -0.00131 0.00012 -0.00002 0.00073 0.00072 -0.00059 D30 3.14054 0.00012 -0.00005 0.00028 0.00025 3.14079 D31 -3.14099 -0.00004 0.00006 0.00069 0.00074 -3.14025 D32 0.00086 -0.00003 0.00003 0.00024 0.00027 0.00113 D33 -0.00030 0.00010 -0.00003 -0.00023 -0.00024 -0.00054 D34 -3.13899 -0.00004 0.00003 -0.00026 -0.00021 -3.13920 D35 3.14104 0.00010 0.00000 0.00021 0.00022 3.14126 D36 0.00236 -0.00004 0.00005 0.00019 0.00024 0.00260 D37 -0.08712 0.00017 -0.00424 0.00112 -0.00329 -0.09041 D38 2.46172 -0.00033 -0.02555 -0.05199 -0.07837 2.38335 D39 -1.39945 0.00157 -0.02987 -0.06493 -0.09328 -1.49273 D40 -2.13644 -0.00099 0.00007 -0.00209 -0.00231 -2.13875 D41 0.41239 -0.00149 -0.02124 -0.05519 -0.07738 0.33501 D42 2.83441 0.00041 -0.02556 -0.06813 -0.09229 2.74212 D43 2.16801 -0.00052 -0.00025 -0.00319 -0.00362 2.16439 D44 -1.56634 -0.00102 -0.02157 -0.05630 -0.07870 -1.64504 D45 0.85568 0.00088 -0.02588 -0.06924 -0.09361 0.76207 D46 0.11705 0.00007 0.00490 -0.00345 0.00150 0.11855 D47 -0.65850 0.00057 -0.02305 -0.05842 -0.08063 -0.73913 D48 2.15151 -0.00045 -0.01809 -0.08105 -0.09984 2.05168 D49 2.20764 -0.00040 0.00151 -0.00477 -0.00318 2.20446 D50 1.43208 0.00010 -0.02643 -0.05975 -0.08531 1.34677 D51 -2.04108 -0.00092 -0.02147 -0.08237 -0.10451 -2.14560 D52 -2.09754 -0.00081 0.00191 -0.00372 -0.00185 -2.09940 D53 -2.87310 -0.00031 -0.02603 -0.05869 -0.08398 -2.95708 D54 -0.06308 -0.00133 -0.02107 -0.08132 -0.10319 -0.16627 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.188483 0.001800 NO RMS Displacement 0.030504 0.001200 NO Predicted change in Energy=-3.583573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072519 -0.485510 -0.048052 2 6 0 -0.652258 -0.456560 0.107897 3 6 0 0.057132 0.709032 0.151365 4 6 0 -0.717009 1.899475 0.041840 5 6 0 -2.094700 1.870733 -0.103136 6 6 0 -2.824798 0.648940 -0.152615 7 6 0 -2.126761 -2.005991 -0.015330 8 6 0 -0.544289 -1.975725 0.137496 9 1 0 1.131864 0.760285 0.262478 10 1 0 -0.193046 2.853472 0.076873 11 1 0 -2.653499 2.802076 -0.183111 12 1 0 -3.900416 0.654063 -0.268669 13 1 0 -2.694513 -2.341435 0.870592 14 1 0 -0.094269 -2.324283 1.078510 15 1 0 0.023803 -2.337996 -0.739242 16 1 0 -2.563137 -2.405249 -0.947560 17 16 0 -1.322900 -4.231876 0.195371 18 8 0 -2.385194 -4.717436 0.997456 19 8 0 -0.815985 -4.711231 -1.038213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429091 0.000000 3 C 2.449920 1.365184 0.000000 4 C 2.744748 2.357851 1.424235 0.000000 5 C 2.356990 2.746173 2.458597 1.385596 0.000000 6 C 1.365223 2.451516 2.898540 2.458541 1.424173 7 C 1.521801 2.142448 3.488341 4.152510 3.877851 8 C 2.142582 1.523285 2.751330 3.880227 4.154144 9 H 3.452029 2.165109 1.081676 2.182835 3.431834 10 H 3.833644 3.341879 2.160269 1.088979 2.148131 11 H 3.341257 3.835149 3.440964 2.148322 1.089061 12 H 2.165295 3.453378 3.980155 3.432426 2.183643 13 H 2.162230 2.881885 4.170633 4.752122 4.364662 14 H 2.926381 2.177574 3.175455 4.393475 4.795432 15 H 2.881669 2.171290 3.174692 4.372076 4.754585 16 H 2.176056 2.926233 4.215707 4.787249 4.383663 17 S 3.828374 3.835417 5.130204 6.163128 6.158459 18 O 4.370360 4.685023 6.010605 6.890541 6.685780 19 O 4.518409 4.409377 5.617533 6.699086 6.769914 6 7 8 9 10 6 C 0.000000 7 C 2.748593 0.000000 8 C 3.489091 1.590123 0.000000 9 H 3.979934 4.283468 3.211053 0.000000 10 H 3.440747 5.230883 4.842334 2.484204 0.000000 11 H 2.160155 4.839743 5.232489 4.323938 2.474684 12 H 1.081873 3.207167 4.283030 5.061348 4.324510 13 H 3.163269 1.104410 2.301007 4.963026 5.820170 14 H 4.220369 2.329983 1.099781 3.418167 5.274674 15 H 4.168986 2.293295 1.105730 3.439561 5.259696 16 H 3.166777 1.104030 2.331863 5.013764 5.858408 17 S 5.118512 2.375953 2.387426 5.563456 7.175847 18 O 5.505807 2.905934 3.412541 6.550977 7.935466 19 O 5.792327 3.175334 2.989833 5.951756 7.671780 11 12 13 14 15 11 H 0.000000 12 H 2.485173 0.000000 13 H 5.250493 3.424197 0.000000 14 H 5.866934 5.017190 2.608600 0.000000 15 H 5.822162 4.957151 3.159243 1.821634 0.000000 16 H 5.263913 3.407139 1.824009 3.194812 2.596186 17 S 7.168698 5.543584 2.431258 2.434827 2.504774 18 O 7.616350 5.722933 2.399407 3.313923 3.805406 19 O 7.781867 6.236369 3.576078 3.270919 2.535128 16 17 18 19 16 H 0.000000 17 S 2.486171 0.000000 18 O 3.026707 1.416889 0.000000 19 O 2.894532 1.417206 2.570292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143032 -0.678371 0.138008 2 6 0 1.194533 0.718714 -0.158307 3 6 0 2.371625 1.397661 -0.289489 4 6 0 3.549830 0.615245 -0.121844 5 6 0 3.499105 -0.740574 0.159331 6 6 0 2.265563 -1.438445 0.299398 7 6 0 -0.378509 -0.706161 0.133849 8 6 0 -0.322760 0.852594 -0.175449 9 1 0 2.440052 2.454969 -0.507298 10 1 0 4.512244 1.114633 -0.223059 11 1 0 4.421607 -1.306650 0.280164 12 1 0 2.253563 -2.497236 0.521356 13 1 0 -0.738974 -1.352049 -0.686282 14 1 0 -0.679206 1.214121 -1.151032 15 1 0 -0.659949 1.511410 0.646076 16 1 0 -0.769560 -1.040516 1.110665 17 16 0 -2.593033 0.115860 -0.121727 18 8 0 -3.110922 -1.010874 -0.807173 19 8 0 -3.042297 0.751321 1.062682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9649680 0.4722449 0.4329238 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 328.7879686934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.012088 -0.000110 0.000352 Ang= -1.39 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) = 0.147410886530E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 0.001689328 -0.003022920 0.000461765 2 6 -0.000864841 -0.003161069 -0.001491894 3 6 -0.001575396 0.002213179 0.000315402 4 6 0.003369788 0.000174724 0.000586995 5 6 -0.003406759 0.000005769 -0.000241052 6 6 0.001431112 0.002248983 -0.000288983 7 6 -0.006309824 0.027743645 0.000448668 8 6 0.005355091 0.028926263 -0.004355292 9 1 0.001272026 -0.000527176 0.000108670 10 1 -0.000277377 0.000556324 -0.000179727 11 1 0.000271783 0.000565757 -0.000006561 12 1 -0.001213483 -0.000564034 -0.000105850 13 1 -0.002226041 0.000713880 0.000552793 14 1 -0.001238708 0.000468137 0.000391290 15 1 0.000725454 -0.000291545 0.000665697 16 1 0.002237345 -0.000002115 0.000622960 17 16 0.000958801 -0.057766113 0.002704582 18 8 -0.002653452 0.000455680 0.003864337 19 8 0.002455153 0.001262630 -0.004053799 ------------------------------------------------------------------- Cartesian Forces: Max 0.057766113 RMS 0.009521330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028867220 RMS 0.004080251 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= -4.45D-04 DEPred=-3.58D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.1750D-01 9.6018D-01 Trust test= 1.24D+00 RLast= 3.20D-01 DXMaxT set to 5.18D-01 ITU= 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00555 0.00873 0.01323 0.01624 Eigenvalues --- 0.01678 0.02024 0.02127 0.02135 0.02146 Eigenvalues --- 0.02194 0.02227 0.02348 0.03456 0.04213 Eigenvalues --- 0.04263 0.05447 0.10537 0.13565 0.14908 Eigenvalues --- 0.15614 0.15999 0.16000 0.16000 0.16782 Eigenvalues --- 0.19685 0.21043 0.22000 0.22807 0.24609 Eigenvalues --- 0.28318 0.32892 0.33323 0.33654 0.33804 Eigenvalues --- 0.33819 0.35924 0.37230 0.37246 0.37741 Eigenvalues --- 0.38724 0.39627 0.39765 0.42149 0.45480 Eigenvalues --- 0.47721 0.52858 0.70026 1.420721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90420649D-04 EMin= 3.46324282D-04 Quartic linear search produced a step of 0.57641. Iteration 1 RMS(Cart)= 0.03529236 RMS(Int)= 0.00193017 Iteration 2 RMS(Cart)= 0.00180406 RMS(Int)= 0.00053733 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00053733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053733 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70059 -0.00260 0.00519 -0.00352 0.00210 2.70269 R2 2.57990 0.00221 0.00033 0.00078 0.00112 2.58101 R3 2.87579 -0.00060 0.00151 -0.00095 0.00057 2.87636 R4 2.57982 0.00218 0.00022 0.00066 0.00090 2.58072 R5 2.87859 -0.00106 0.00061 -0.00140 -0.00075 2.87784 R6 2.69141 0.00020 0.00030 -0.00079 -0.00050 2.69091 R7 2.04407 0.00125 -0.00053 0.00078 0.00025 2.04432 R8 2.61840 0.00249 -0.00021 0.00146 0.00124 2.61964 R9 2.05787 0.00035 0.00044 0.00007 0.00050 2.05838 R10 2.69130 0.00022 0.00044 -0.00093 -0.00050 2.69080 R11 2.05803 0.00034 0.00044 0.00009 0.00053 2.05856 R12 2.04444 0.00122 -0.00057 0.00076 0.00019 2.04463 R13 2.08703 0.00137 0.00014 0.00045 0.00059 2.08762 R14 2.08631 -0.00141 0.00040 0.00005 0.00045 2.08676 R15 4.48990 0.02865 0.00000 0.00000 0.00000 4.48990 R16 2.07828 -0.00032 -0.00009 0.00058 0.00049 2.07878 R17 2.08953 -0.00006 -0.00059 -0.00078 -0.00138 2.08815 R18 4.51158 0.02887 0.00000 0.00000 0.00000 4.51158 R19 2.67753 0.00402 -0.00293 0.00204 -0.00089 2.67664 R20 2.67813 0.00398 -0.00254 0.00182 -0.00072 2.67741 A1 2.14022 -0.00019 -0.00084 0.00003 -0.00089 2.13933 A2 1.62414 -0.00002 0.00243 -0.00031 0.00239 1.62652 A3 2.51879 0.00021 -0.00158 0.00029 -0.00149 2.51731 A4 2.13790 -0.00004 -0.00031 0.00018 -0.00022 2.13767 A5 1.62318 -0.00037 0.00136 -0.00145 0.00019 1.62337 A6 2.52187 0.00041 -0.00100 0.00133 0.00012 2.52200 A7 2.01391 0.00085 -0.00008 0.00052 0.00049 2.01440 A8 2.16521 -0.00102 -0.00017 -0.00148 -0.00168 2.16353 A9 2.10407 0.00018 0.00025 0.00096 0.00119 2.10525 A10 2.13076 -0.00078 0.00054 -0.00067 -0.00011 2.13065 A11 2.05809 0.00093 0.00027 0.00143 0.00168 2.05978 A12 2.09433 -0.00016 -0.00080 -0.00076 -0.00157 2.09276 A13 2.13076 -0.00073 0.00068 -0.00058 0.00012 2.13088 A14 2.09453 -0.00017 -0.00089 -0.00071 -0.00161 2.09292 A15 2.05790 0.00091 0.00021 0.00129 0.00149 2.05938 A16 2.01278 0.00089 0.00003 0.00055 0.00064 2.01342 A17 2.16518 -0.00103 -0.00025 -0.00139 -0.00167 2.16351 A18 2.10522 0.00014 0.00021 0.00084 0.00103 2.10625 A19 1.91669 -0.00158 -0.00032 -0.00212 -0.00234 1.91435 A20 1.93612 -0.00009 0.00152 -0.00263 -0.00100 1.93512 A21 2.75414 0.00269 -0.00469 0.00129 -0.00390 2.75023 A22 1.94369 0.00023 0.00145 0.00240 0.00385 1.94753 A23 1.38803 0.00083 0.00201 0.00337 0.00550 1.39353 A24 1.44024 -0.00187 0.00115 0.00001 0.00132 1.44156 A25 1.94089 -0.00080 -0.00059 -0.00234 -0.00288 1.93802 A26 1.92597 -0.00047 0.00158 0.00112 0.00286 1.92883 A27 2.73840 0.00314 -0.00302 0.00265 -0.00089 2.73751 A28 1.94375 0.00007 0.00110 0.00225 0.00335 1.94711 A29 1.38289 -0.00088 0.00090 -0.00044 0.00061 1.38351 A30 1.44765 -0.00112 0.00071 -0.00209 -0.00122 1.44642 A31 0.68070 -0.00542 0.00381 -0.00206 0.00222 0.68292 A32 1.68866 0.00130 -0.00393 -0.00450 -0.00687 1.68179 A33 1.93982 -0.00198 -0.03321 -0.03997 -0.07391 1.86590 A34 2.19209 -0.00288 -0.02065 -0.02377 -0.04579 2.14629 A35 1.75370 -0.00071 0.00224 -0.00021 0.00333 1.75703 A36 2.27182 0.00254 0.01278 0.01224 0.02243 2.29425 D1 -0.01074 0.00047 0.00130 0.00217 0.00349 -0.00725 D2 -3.13420 0.00030 -0.00022 -0.00017 -0.00040 -3.13460 D3 3.13717 0.00016 0.00109 0.00135 0.00245 3.13962 D4 0.01371 -0.00002 -0.00043 -0.00099 -0.00143 0.01227 D5 0.00590 -0.00039 -0.00068 -0.00123 -0.00193 0.00397 D6 -3.13874 -0.00027 -0.00070 -0.00045 -0.00116 -3.13990 D7 3.13667 0.00015 -0.00030 0.00016 -0.00013 3.13655 D8 -0.00796 0.00027 -0.00031 0.00095 0.00064 -0.00732 D9 2.02413 0.00166 0.00086 0.00681 0.00764 2.03177 D10 -2.10296 0.00078 0.00352 0.00659 0.01021 -2.09275 D11 0.07240 -0.00009 0.00224 0.00090 0.00313 0.07553 D12 -1.10834 0.00120 0.00054 0.00563 0.00613 -1.10221 D13 1.04776 0.00033 0.00320 0.00541 0.00870 1.05645 D14 -3.06007 -0.00055 0.00192 -0.00028 0.00162 -3.05845 D15 0.00892 -0.00023 -0.00095 -0.00183 -0.00280 0.00611 D16 -3.13492 -0.00014 -0.00134 -0.00060 -0.00196 -3.13688 D17 3.11934 0.00005 0.00171 0.00212 0.00387 3.12321 D18 -0.02450 0.00013 0.00133 0.00335 0.00471 -0.01978 D19 -2.10580 0.00004 0.00311 0.00640 0.00967 -2.09614 D20 2.01129 0.00086 0.00097 0.00436 0.00534 2.01663 D21 -0.12472 -0.00019 -0.00026 0.00256 0.00237 -0.12236 D22 1.06211 -0.00019 0.00086 0.00306 0.00403 1.06615 D23 -1.10398 0.00063 -0.00127 0.00101 -0.00029 -1.10427 D24 3.04319 -0.00042 -0.00251 -0.00078 -0.00327 3.03993 D25 -0.00356 -0.00003 0.00013 0.00084 0.00098 -0.00258 D26 3.13614 0.00012 0.00012 0.00119 0.00131 3.13745 D27 3.14019 -0.00011 0.00050 -0.00034 0.00017 3.14037 D28 -0.00329 0.00004 0.00049 0.00001 0.00050 -0.00279 D29 -0.00059 0.00008 0.00042 -0.00006 0.00036 -0.00023 D30 3.14079 0.00012 0.00015 0.00005 0.00019 3.14098 D31 -3.14025 -0.00007 0.00043 -0.00041 0.00002 -3.14023 D32 0.00113 -0.00003 0.00016 -0.00031 -0.00015 0.00098 D33 -0.00054 0.00013 -0.00014 0.00024 0.00010 -0.00044 D34 -3.13920 0.00001 -0.00012 -0.00051 -0.00063 -3.13984 D35 3.14126 0.00009 0.00013 0.00014 0.00027 3.14153 D36 0.00260 -0.00003 0.00014 -0.00061 -0.00047 0.00213 D37 -0.09041 0.00019 -0.00190 0.00005 -0.00184 -0.09225 D38 2.38335 -0.00080 -0.04517 -0.03876 -0.08534 2.29801 D39 -1.49273 0.00205 -0.05376 -0.05106 -0.10326 -1.59599 D40 -2.13875 -0.00036 -0.00133 -0.00426 -0.00565 -2.14439 D41 0.33501 -0.00135 -0.04460 -0.04306 -0.08914 0.24587 D42 2.74212 0.00150 -0.05320 -0.05536 -0.10707 2.63506 D43 2.16439 -0.00090 -0.00209 -0.00601 -0.00809 2.15630 D44 -1.64504 -0.00189 -0.04536 -0.04481 -0.09159 -1.73663 D45 0.76207 0.00096 -0.05395 -0.05711 -0.10951 0.65256 D46 0.11855 0.00009 0.00086 -0.00179 -0.00097 0.11758 D47 -0.73913 0.00120 -0.04648 -0.03962 -0.08518 -0.82432 D48 2.05168 -0.00074 -0.05755 -0.06540 -0.12364 1.92804 D49 2.20446 -0.00093 -0.00183 -0.00649 -0.00834 2.19611 D50 1.34677 0.00017 -0.04917 -0.04432 -0.09255 1.25422 D51 -2.14560 -0.00177 -0.06024 -0.07010 -0.13101 -2.27661 D52 -2.09940 -0.00037 -0.00107 -0.00350 -0.00467 -2.10406 D53 -2.95708 0.00073 -0.04841 -0.04133 -0.08888 -3.04596 D54 -0.16627 -0.00121 -0.05948 -0.06712 -0.12733 -0.29360 Item Value Threshold Converged? Maximum Force 0.004021 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.235132 0.001800 NO RMS Displacement 0.035472 0.001200 NO Predicted change in Energy=-3.177811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068032 -0.492862 -0.055308 2 6 0 -0.647906 -0.459536 0.110839 3 6 0 0.057091 0.708898 0.163379 4 6 0 -0.719538 1.896952 0.049086 5 6 0 -2.096487 1.864116 -0.107846 6 6 0 -2.822355 0.640450 -0.165073 7 6 0 -2.121262 -2.013733 -0.025055 8 6 0 -0.535298 -1.977940 0.141729 9 1 0 1.130843 0.761944 0.284019 10 1 0 -0.200221 2.853573 0.089609 11 1 0 -2.656137 2.794979 -0.191226 12 1 0 -3.897119 0.641421 -0.289774 13 1 0 -2.702250 -2.348346 0.852951 14 1 0 -0.099564 -2.322413 1.091239 15 1 0 0.044091 -2.341000 -0.726327 16 1 0 -2.541217 -2.411533 -0.965693 17 16 0 -1.309078 -4.235920 0.192650 18 8 0 -2.317642 -4.685373 1.079795 19 8 0 -0.940411 -4.668897 -1.105043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430201 0.000000 3 C 2.451163 1.365657 0.000000 4 C 2.746005 2.358386 1.423969 0.000000 5 C 2.357734 2.746920 2.458859 1.386252 0.000000 6 C 1.365814 2.452413 2.898927 2.458964 1.423909 7 C 1.522103 2.145874 3.491912 4.154971 3.878811 8 C 2.143258 1.522887 2.751453 3.880376 4.154635 9 H 3.452895 2.164707 1.081810 2.183426 3.432784 10 H 3.835146 3.343287 2.161315 1.089245 2.147985 11 H 3.342789 3.836158 3.440797 2.148166 1.089342 12 H 2.164977 3.453980 3.980662 3.433396 2.184114 13 H 2.161015 2.887674 4.175669 4.753935 4.362901 14 H 2.921762 2.175356 3.174006 4.390159 4.790880 15 H 2.885645 2.172467 3.177047 4.375458 4.758949 16 H 2.175777 2.924695 4.214629 4.786579 4.383475 17 S 3.827268 3.834699 5.130156 6.162815 6.157982 18 O 4.350622 4.645921 5.964673 6.851518 6.659970 19 O 4.451151 4.391201 5.614676 6.670171 6.709037 6 7 8 9 10 6 C 0.000000 7 C 2.748786 0.000000 8 C 3.490090 1.595112 0.000000 9 H 3.980480 4.286736 3.209866 0.000000 10 H 3.440692 5.233949 4.843399 2.486854 0.000000 11 H 2.161090 4.841221 5.233505 4.324385 2.472614 12 H 1.081974 3.205243 4.283583 5.062032 4.324882 13 H 3.159699 1.104721 2.310567 4.968923 5.822611 14 H 4.215503 2.329948 1.100043 3.417421 5.272972 15 H 4.173795 2.299487 1.105001 3.439490 5.263937 16 H 3.167749 1.104268 2.331974 5.011663 5.857924 17 S 5.118296 2.375953 2.387426 5.562392 7.176426 18 O 5.492615 2.897743 3.374450 6.496043 7.893012 19 O 5.710904 3.100109 2.993294 5.976088 7.652623 11 12 13 14 15 11 H 0.000000 12 H 2.487481 0.000000 13 H 5.248450 3.416465 0.000000 14 H 5.862464 5.011280 2.613700 0.000000 15 H 5.827165 4.961708 3.168054 1.823329 0.000000 16 H 5.265052 3.408205 1.826853 3.193835 2.597324 17 S 7.169063 5.542484 2.437183 2.435547 2.503259 18 O 7.595113 5.722341 2.379302 3.240922 3.786283 19 O 7.712861 6.132394 3.510381 3.322147 2.555734 16 17 18 19 16 H 0.000000 17 S 2.487632 0.000000 18 O 3.066652 1.416416 0.000000 19 O 2.770865 1.416824 2.582741 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131646 -0.676392 0.133692 2 6 0 1.189821 0.724088 -0.150467 3 6 0 2.370721 1.397632 -0.280215 4 6 0 3.545180 0.608367 -0.120856 5 6 0 3.488175 -0.749867 0.150524 6 6 0 2.251739 -1.442658 0.287565 7 6 0 -0.390273 -0.700009 0.132419 8 6 0 -0.326395 0.865598 -0.166204 9 1 0 2.442634 2.456357 -0.490549 10 1 0 4.510917 1.102351 -0.219786 11 1 0 4.409234 -1.320106 0.265174 12 1 0 2.233875 -2.503189 0.501161 13 1 0 -0.751740 -1.344549 -0.688750 14 1 0 -0.679078 1.228351 -1.142994 15 1 0 -0.662566 1.522365 0.656398 16 1 0 -0.779453 -1.032195 1.110989 17 16 0 -2.599644 0.137825 -0.116315 18 8 0 -3.084446 -0.931073 -0.909194 19 8 0 -3.002204 0.621681 1.153024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9475311 0.4732793 0.4376508 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 329.0854460457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.018027 -0.000227 0.000478 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104700961140E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 0.002566213 -0.002738392 0.000288088 2 6 -0.002115639 -0.003037637 -0.001455933 3 6 -0.001721302 0.001715671 0.000143527 4 6 0.002827960 0.000226179 0.000533193 5 6 -0.002878930 0.000064087 -0.000220718 6 6 0.001627341 0.001753107 -0.000136716 7 6 -0.004540186 0.028835875 -0.000022317 8 6 0.003335840 0.028469986 -0.003266161 9 1 0.001190508 -0.000408349 0.000106221 10 1 -0.000233072 0.000332087 -0.000148024 11 1 0.000233532 0.000350737 -0.000007540 12 1 -0.001160911 -0.000462744 -0.000116121 13 1 -0.001546645 0.000545585 0.000322304 14 1 -0.000993824 0.000359498 0.000295323 15 1 0.000391333 -0.000236605 0.000527780 16 1 0.001939098 0.000057110 0.000766470 17 16 0.001426257 -0.056051907 0.002639163 18 8 -0.001883203 -0.000192027 0.003260412 19 8 0.001535631 0.000417742 -0.003508950 ------------------------------------------------------------------- Cartesian Forces: Max 0.056051907 RMS 0.009304813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028727523 RMS 0.004075671 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= -4.27D-04 DEPred=-3.18D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 8.7033D-01 1.1189D+00 Trust test= 1.34D+00 RLast= 3.73D-01 DXMaxT set to 8.70D-01 ITU= 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00514 0.00896 0.01315 0.01610 Eigenvalues --- 0.01679 0.02023 0.02127 0.02135 0.02144 Eigenvalues --- 0.02193 0.02225 0.02349 0.03189 0.04146 Eigenvalues --- 0.04232 0.04452 0.10154 0.13390 0.14867 Eigenvalues --- 0.15617 0.15999 0.16000 0.16000 0.16518 Eigenvalues --- 0.19284 0.20658 0.22000 0.22837 0.24611 Eigenvalues --- 0.28263 0.32894 0.33304 0.33654 0.33738 Eigenvalues --- 0.33804 0.35879 0.37232 0.37258 0.37664 Eigenvalues --- 0.38704 0.39140 0.39767 0.42151 0.45476 Eigenvalues --- 0.47721 0.50352 0.68012 1.293891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28602234D-04 EMin= 3.65458058D-04 Quartic linear search produced a step of 1.20369. Iteration 1 RMS(Cart)= 0.05398077 RMS(Int)= 0.00419973 Iteration 2 RMS(Cart)= 0.00404766 RMS(Int)= 0.00098435 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00098425 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098425 Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70269 -0.00501 0.00252 -0.00724 -0.00399 2.69870 R2 2.58101 0.00161 0.00134 0.00263 0.00399 2.58501 R3 2.87636 -0.00128 0.00069 -0.00082 -0.00011 2.87625 R4 2.58072 0.00165 0.00108 0.00270 0.00379 2.58451 R5 2.87784 -0.00120 -0.00091 -0.00054 -0.00139 2.87645 R6 2.69091 0.00005 -0.00061 -0.00292 -0.00354 2.68737 R7 2.04432 0.00117 0.00030 0.00147 0.00178 2.04610 R8 2.61964 0.00194 0.00149 0.00375 0.00521 2.62485 R9 2.05838 0.00018 0.00061 -0.00013 0.00047 2.05885 R10 2.69080 0.00003 -0.00060 -0.00297 -0.00358 2.68721 R11 2.05856 0.00018 0.00064 -0.00008 0.00056 2.05912 R12 2.04463 0.00117 0.00023 0.00152 0.00175 2.04638 R13 2.08762 0.00090 0.00071 0.00060 0.00130 2.08892 R14 2.08676 -0.00141 0.00054 -0.00068 -0.00014 2.08662 R15 4.48990 0.02873 0.00000 0.00000 0.00000 4.48990 R16 2.07878 -0.00025 0.00060 0.00101 0.00160 2.08038 R17 2.08815 -0.00013 -0.00166 -0.00034 -0.00199 2.08615 R18 4.51158 0.02796 0.00000 0.00000 0.00000 4.51158 R19 2.67664 0.00344 -0.00108 0.00131 0.00023 2.67687 R20 2.67741 0.00349 -0.00087 0.00203 0.00116 2.67857 A1 2.13933 0.00030 -0.00107 0.00040 -0.00080 2.13853 A2 1.62652 -0.00106 0.00287 -0.00214 0.00119 1.62771 A3 2.51731 0.00076 -0.00179 0.00174 -0.00037 2.51693 A4 2.13767 0.00019 -0.00027 -0.00023 -0.00065 2.13702 A5 1.62337 -0.00091 0.00023 -0.00151 -0.00082 1.62255 A6 2.52200 0.00072 0.00015 0.00180 0.00159 2.52358 A7 2.01440 0.00068 0.00059 0.00105 0.00173 2.01613 A8 2.16353 -0.00082 -0.00202 -0.00346 -0.00553 2.15800 A9 2.10525 0.00014 0.00143 0.00241 0.00380 2.10905 A10 2.13065 -0.00091 -0.00013 -0.00096 -0.00105 2.12960 A11 2.05978 0.00084 0.00203 0.00308 0.00508 2.06486 A12 2.09276 0.00007 -0.00189 -0.00212 -0.00403 2.08873 A13 2.13088 -0.00092 0.00015 -0.00108 -0.00089 2.12999 A14 2.09292 0.00007 -0.00193 -0.00211 -0.00406 2.08886 A15 2.05938 0.00085 0.00179 0.00319 0.00495 2.06434 A16 2.01342 0.00065 0.00077 0.00083 0.00168 2.01510 A17 2.16351 -0.00080 -0.00200 -0.00342 -0.00546 2.15805 A18 2.10625 0.00015 0.00124 0.00259 0.00378 2.11004 A19 1.91435 -0.00152 -0.00282 -0.00003 -0.00270 1.91165 A20 1.93512 -0.00061 -0.00121 -0.00230 -0.00332 1.93180 A21 2.75023 0.00441 -0.00470 0.00458 -0.00098 2.74926 A22 1.94753 0.00019 0.00463 -0.00081 0.00382 1.95135 A23 1.39353 -0.00005 0.00663 0.00183 0.00870 1.40223 A24 1.44156 -0.00232 0.00159 -0.00337 -0.00154 1.44002 A25 1.93802 -0.00097 -0.00346 -0.00115 -0.00455 1.93347 A26 1.92883 -0.00085 0.00344 0.00036 0.00410 1.93293 A27 2.73751 0.00463 -0.00108 0.00393 0.00196 2.73947 A28 1.94711 0.00008 0.00404 -0.00156 0.00248 1.94958 A29 1.38351 -0.00130 0.00074 0.00072 0.00177 1.38528 A30 1.44642 -0.00168 -0.00147 -0.00333 -0.00458 1.44184 A31 0.68292 -0.00702 0.00268 -0.00421 -0.00073 0.68218 A32 1.68179 0.00257 -0.00827 0.01803 0.01412 1.69591 A33 1.86590 -0.00083 -0.08897 -0.01019 -0.09936 1.76654 A34 2.14629 -0.00244 -0.05512 -0.00619 -0.06393 2.08237 A35 1.75703 0.00009 0.00400 0.01015 0.01568 1.77271 A36 2.29425 0.00130 0.02700 0.00409 0.02693 2.32118 D1 -0.00725 0.00033 0.00420 0.00168 0.00592 -0.00133 D2 -3.13460 0.00020 -0.00048 -0.00135 -0.00186 -3.13646 D3 3.13962 0.00007 0.00295 0.00172 0.00474 -3.13882 D4 0.01227 -0.00006 -0.00173 -0.00130 -0.00304 0.00924 D5 0.00397 -0.00029 -0.00232 -0.00104 -0.00336 0.00061 D6 -3.13990 -0.00020 -0.00139 -0.00014 -0.00153 -3.14143 D7 3.13655 0.00014 -0.00015 -0.00114 -0.00134 3.13520 D8 -0.00732 0.00023 0.00077 -0.00024 0.00048 -0.00684 D9 2.03177 0.00159 0.00919 0.00712 0.01614 2.04791 D10 -2.09275 0.00035 0.01229 0.00450 0.01684 -2.07590 D11 0.07553 -0.00008 0.00377 -0.00449 -0.00084 0.07469 D12 -1.10221 0.00122 0.00737 0.00720 0.01444 -1.08777 D13 1.05645 -0.00001 0.01047 0.00458 0.01515 1.07160 D14 -3.05845 -0.00045 0.00195 -0.00441 -0.00254 -3.06099 D15 0.00611 -0.00014 -0.00338 -0.00111 -0.00456 0.00156 D16 -3.13688 -0.00009 -0.00236 -0.00123 -0.00366 -3.14054 D17 3.12321 0.00006 0.00466 0.00403 0.00880 3.13201 D18 -0.01978 0.00011 0.00567 0.00391 0.00970 -0.01009 D19 -2.09614 -0.00029 0.01164 0.00476 0.01680 -2.07934 D20 2.01663 0.00092 0.00643 0.00733 0.01392 2.03055 D21 -0.12236 -0.00014 0.00285 0.00928 0.01239 -0.10996 D22 1.06615 -0.00047 0.00485 0.00042 0.00552 1.07167 D23 -1.10427 0.00074 -0.00035 0.00299 0.00264 -1.10163 D24 3.03993 -0.00031 -0.00393 0.00494 0.00112 3.04105 D25 -0.00258 -0.00003 0.00118 0.00011 0.00133 -0.00125 D26 3.13745 0.00009 0.00158 0.00097 0.00257 3.14002 D27 3.14037 -0.00008 0.00021 0.00023 0.00047 3.14083 D28 -0.00279 0.00004 0.00060 0.00109 0.00170 -0.00108 D29 -0.00023 0.00006 0.00043 0.00044 0.00088 0.00065 D30 3.14098 0.00011 0.00023 0.00059 0.00081 -3.14140 D31 -3.14023 -0.00006 0.00002 -0.00044 -0.00038 -3.14061 D32 0.00098 -0.00002 -0.00018 -0.00028 -0.00045 0.00053 D33 -0.00044 0.00011 0.00013 0.00004 0.00014 -0.00030 D34 -3.13984 0.00003 -0.00076 -0.00082 -0.00163 -3.14146 D35 3.14153 0.00006 0.00032 -0.00011 0.00021 -3.14144 D36 0.00213 -0.00002 -0.00057 -0.00097 -0.00155 0.00058 D37 -0.09225 0.00021 -0.00222 0.00605 0.00397 -0.08828 D38 2.29801 -0.00079 -0.10272 -0.03155 -0.13686 2.16115 D39 -1.59599 0.00175 -0.12430 -0.02163 -0.14333 -1.73932 D40 -2.14439 -0.00002 -0.00680 -0.00357 -0.01036 -2.15476 D41 0.24587 -0.00102 -0.10730 -0.04118 -0.15119 0.09467 D42 2.63506 0.00152 -0.12888 -0.03126 -0.15767 2.47739 D43 2.15630 -0.00082 -0.00974 -0.00318 -0.01280 2.14349 D44 -1.73663 -0.00182 -0.11024 -0.04079 -0.15363 -1.89026 D45 0.65256 0.00072 -0.13182 -0.03087 -0.16010 0.49246 D46 0.11758 0.00001 -0.00117 -0.00870 -0.01011 0.10747 D47 -0.82432 0.00111 -0.10253 -0.05575 -0.15631 -0.98062 D48 1.92804 -0.00066 -0.14882 -0.03680 -0.18686 1.74118 D49 2.19611 -0.00098 -0.01004 -0.00578 -0.01603 2.18008 D50 1.25422 0.00012 -0.11141 -0.05284 -0.16222 1.09200 D51 -2.27661 -0.00165 -0.15770 -0.03389 -0.19278 -2.46939 D52 -2.10406 -0.00017 -0.00562 -0.00670 -0.01264 -2.11671 D53 -3.04596 0.00092 -0.10698 -0.05375 -0.15884 3.07839 D54 -0.29360 -0.00085 -0.15327 -0.03480 -0.18939 -0.48299 Item Value Threshold Converged? Maximum Force 0.005999 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.372567 0.001800 NO RMS Displacement 0.054214 0.001200 NO Predicted change in Energy=-3.810521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060725 -0.500938 -0.067916 2 6 0 -0.644651 -0.463242 0.113059 3 6 0 0.055355 0.709739 0.180996 4 6 0 -0.721753 1.894689 0.061215 5 6 0 -2.099109 1.857434 -0.114441 6 6 0 -2.817783 0.632404 -0.184631 7 6 0 -2.110894 -2.021931 -0.041746 8 6 0 -0.529097 -1.980637 0.146268 9 1 0 1.128339 0.760997 0.316742 10 1 0 -0.210072 2.855288 0.110553 11 1 0 -2.657293 2.789134 -0.202047 12 1 0 -3.891891 0.624951 -0.322121 13 1 0 -2.715152 -2.356943 0.821140 14 1 0 -0.118050 -2.320042 1.109494 15 1 0 0.071190 -2.345876 -0.705172 16 1 0 -2.504210 -2.415646 -0.995440 17 16 0 -1.293851 -4.242025 0.179099 18 8 0 -2.185282 -4.657876 1.198411 19 8 0 -1.137565 -4.614697 -1.179511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428089 0.000000 3 C 2.450610 1.367665 0.000000 4 C 2.747462 2.359761 1.422094 0.000000 5 C 2.359143 2.748225 2.458902 1.389011 0.000000 6 C 1.367926 2.451848 2.897341 2.459095 1.422012 7 C 1.522045 2.145540 3.493461 4.156949 3.880063 8 C 2.140390 1.522151 2.753346 3.881044 4.154960 9 H 3.451169 2.164196 1.082751 2.184810 3.435770 10 H 3.836797 3.346865 2.163052 1.089496 2.148207 11 H 3.346410 3.837704 3.439341 2.148407 1.089638 12 H 2.164582 3.452262 3.980083 3.436416 2.185454 13 H 2.159502 2.893864 4.182108 4.756837 4.360710 14 H 2.910227 2.172072 3.173602 4.384895 4.782668 15 H 2.890493 2.173992 3.181560 4.381609 4.767281 16 H 2.173267 2.915238 4.207542 4.782538 4.381721 17 S 3.826859 3.834713 5.132283 6.164451 6.159384 18 O 4.347325 4.598531 5.904818 6.809643 6.646824 19 O 4.360147 4.375874 5.623491 6.639609 6.629285 6 7 8 9 10 6 C 0.000000 7 C 2.750563 0.000000 8 C 3.489349 1.593467 0.000000 9 H 3.979923 4.285538 3.208226 0.000000 10 H 3.439259 5.236753 4.846568 2.493975 0.000000 11 H 2.162764 4.844646 5.234621 4.325910 2.467992 12 H 1.082897 3.202584 4.279820 5.062545 4.326360 13 H 3.155677 1.105411 2.318597 4.974775 5.826465 14 H 4.204789 2.320701 1.100890 3.416832 5.271659 15 H 4.181778 2.303598 1.103945 3.437227 5.272249 16 H 3.169597 1.104192 2.322456 5.000830 5.853976 17 S 5.120032 2.375953 2.387426 5.560232 7.179911 18 O 5.504537 2.914058 3.319271 6.412613 7.844266 19 O 5.598659 2.994047 3.011012 6.022556 7.637092 11 12 13 14 15 11 H 0.000000 12 H 2.494461 0.000000 13 H 5.247129 3.403447 0.000000 14 H 5.854193 4.996437 2.613321 0.000000 15 H 5.836615 4.967751 3.177019 1.824690 0.000000 16 H 5.267129 3.409436 1.829728 3.183339 2.592645 17 S 7.172269 5.539719 2.446600 2.437655 2.498130 18 O 7.592235 5.756110 2.391107 3.121989 3.749752 19 O 7.621136 5.981249 3.404238 3.397704 2.614122 16 17 18 19 16 H 0.000000 17 S 2.485994 0.000000 18 O 3.153140 1.416537 0.000000 19 O 2.595655 1.417437 2.598863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119498 -0.675429 0.110787 2 6 0 1.184244 0.732755 -0.117825 3 6 0 2.370529 1.403950 -0.230665 4 6 0 3.540524 0.605090 -0.107044 5 6 0 3.476951 -0.764591 0.114957 6 6 0 2.238280 -1.453211 0.231632 7 6 0 -0.402445 -0.692665 0.114421 8 6 0 -0.330664 0.880801 -0.126801 9 1 0 2.442300 2.470499 -0.402927 10 1 0 4.510811 1.093432 -0.191113 11 1 0 4.397907 -1.340137 0.203831 12 1 0 2.210305 -2.521797 0.404863 13 1 0 -0.766926 -1.317340 -0.721563 14 1 0 -0.679564 1.267436 -1.096719 15 1 0 -0.666447 1.516672 0.710822 16 1 0 -0.786161 -1.045627 1.087776 17 16 0 -2.608234 0.165754 -0.092383 18 8 0 -3.062718 -0.749210 -1.073639 19 8 0 -2.951281 0.374787 1.266937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9326686 0.4732966 0.4435431 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 329.4366201400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 -0.040889 -0.000512 0.000545 Ang= -4.69 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) = 0.578786617098E-03 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 0.001462957 -0.001121105 -0.000121039 2 6 -0.001445720 -0.001458810 -0.000987278 3 6 -0.001302446 0.000446083 -0.000026855 4 6 0.001115366 0.000299924 0.000226747 5 6 -0.001166518 0.000241599 -0.000093114 6 6 0.001333114 0.000481759 0.000088081 7 6 -0.005744795 0.029534895 -0.000939019 8 6 0.004049375 0.027280223 -0.000955217 9 1 0.000732028 -0.000098090 0.000049057 10 1 -0.000056431 -0.000028203 -0.000055245 11 1 0.000073308 -0.000021311 -0.000009237 12 1 -0.000723288 -0.000148526 -0.000100780 13 1 -0.000485214 0.000134050 -0.000027358 14 1 -0.000308351 0.000275380 0.000242808 15 1 -0.000008443 -0.000162370 0.000210220 16 1 0.000923258 0.000052553 0.000447363 17 16 0.001756709 -0.054796446 0.002084507 18 8 -0.000655368 -0.000357976 0.001759586 19 8 0.000450458 -0.000553628 -0.001793228 ------------------------------------------------------------------- Cartesian Forces: Max 0.054796446 RMS 0.009083659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029525428 RMS 0.003991923 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= -4.68D-04 DEPred=-3.81D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 1.4637D+00 1.7455D+00 Trust test= 1.23D+00 RLast= 5.82D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00483 0.00949 0.01288 0.01593 Eigenvalues --- 0.01679 0.02025 0.02126 0.02134 0.02146 Eigenvalues --- 0.02192 0.02223 0.02347 0.02919 0.04216 Eigenvalues --- 0.04262 0.04377 0.10175 0.13244 0.14879 Eigenvalues --- 0.15610 0.15994 0.16000 0.16000 0.16427 Eigenvalues --- 0.19140 0.20444 0.22000 0.22906 0.24616 Eigenvalues --- 0.28408 0.32891 0.33279 0.33654 0.33695 Eigenvalues --- 0.33804 0.35621 0.37234 0.37273 0.37603 Eigenvalues --- 0.38584 0.38922 0.39769 0.42146 0.45468 Eigenvalues --- 0.47721 0.49036 0.67152 1.077411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43542808D-04 EMin= 4.14658061D-04 Quartic linear search produced a step of 0.47790. Iteration 1 RMS(Cart)= 0.02813364 RMS(Int)= 0.00114964 Iteration 2 RMS(Cart)= 0.00111348 RMS(Int)= 0.00038230 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00038230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038230 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69870 -0.00381 -0.00191 -0.00302 -0.00462 2.69407 R2 2.58501 0.00040 0.00191 0.00042 0.00234 2.58734 R3 2.87625 -0.00108 -0.00005 0.00023 0.00020 2.87644 R4 2.58451 0.00050 0.00181 0.00057 0.00239 2.58690 R5 2.87645 -0.00054 -0.00066 0.00033 -0.00032 2.87613 R6 2.68737 -0.00003 -0.00169 -0.00121 -0.00291 2.68446 R7 2.04610 0.00073 0.00085 0.00121 0.00206 2.04816 R8 2.62485 0.00059 0.00249 0.00117 0.00365 2.62850 R9 2.05885 -0.00005 0.00023 -0.00043 -0.00020 2.05864 R10 2.68721 -0.00008 -0.00171 -0.00120 -0.00292 2.68430 R11 2.05912 -0.00006 0.00027 -0.00045 -0.00018 2.05894 R12 2.04638 0.00073 0.00083 0.00120 0.00204 2.04842 R13 2.08892 0.00020 0.00062 0.00009 0.00072 2.08964 R14 2.08662 -0.00073 -0.00007 -0.00005 -0.00012 2.08650 R15 4.48990 0.02953 0.00000 0.00000 0.00000 4.48990 R16 2.08038 0.00001 0.00077 0.00098 0.00175 2.08213 R17 2.08615 -0.00011 -0.00095 0.00014 -0.00081 2.08534 R18 4.51158 0.02749 0.00000 0.00000 0.00000 4.51158 R19 2.67687 0.00178 0.00011 0.00031 0.00041 2.67728 R20 2.67857 0.00191 0.00055 0.00095 0.00150 2.68007 A1 2.13853 0.00036 -0.00038 -0.00001 -0.00045 2.13808 A2 1.62771 -0.00099 0.00057 -0.00227 -0.00151 1.62620 A3 2.51693 0.00063 -0.00018 0.00227 0.00196 2.51889 A4 2.13702 0.00008 -0.00031 -0.00031 -0.00068 2.13634 A5 1.62255 -0.00035 -0.00039 -0.00125 -0.00148 1.62107 A6 2.52358 0.00027 0.00076 0.00158 0.00219 2.52577 A7 2.01613 0.00045 0.00083 0.00087 0.00173 2.01786 A8 2.15800 -0.00036 -0.00264 -0.00096 -0.00362 2.15439 A9 2.10905 -0.00009 0.00181 0.00009 0.00189 2.11094 A10 2.12960 -0.00061 -0.00050 -0.00062 -0.00111 2.12849 A11 2.06486 0.00035 0.00243 0.00040 0.00282 2.06768 A12 2.08873 0.00026 -0.00193 0.00023 -0.00171 2.08702 A13 2.12999 -0.00066 -0.00043 -0.00073 -0.00114 2.12885 A14 2.08886 0.00028 -0.00194 0.00021 -0.00174 2.08712 A15 2.06434 0.00038 0.00237 0.00052 0.00288 2.06721 A16 2.01510 0.00038 0.00080 0.00081 0.00165 2.01675 A17 2.15805 -0.00034 -0.00261 -0.00100 -0.00363 2.15442 A18 2.11004 -0.00004 0.00181 0.00019 0.00198 2.11202 A19 1.91165 -0.00082 -0.00129 0.00186 0.00058 1.91223 A20 1.93180 -0.00068 -0.00159 -0.00213 -0.00361 1.92818 A21 2.74926 0.00370 -0.00047 0.00410 0.00326 2.75252 A22 1.95135 0.00006 0.00182 -0.00159 0.00023 1.95158 A23 1.40223 -0.00067 0.00416 -0.00065 0.00360 1.40584 A24 1.44002 -0.00163 -0.00074 -0.00256 -0.00321 1.43681 A25 1.93347 -0.00090 -0.00217 -0.00061 -0.00279 1.93068 A26 1.93293 -0.00076 0.00196 -0.00119 0.00092 1.93384 A27 2.73947 0.00400 0.00094 0.00330 0.00385 2.74331 A28 1.94958 0.00007 0.00118 -0.00155 -0.00036 1.94922 A29 1.38528 -0.00090 0.00085 0.00311 0.00410 1.38938 A30 1.44184 -0.00153 -0.00219 -0.00359 -0.00569 1.43615 A31 0.68218 -0.00632 -0.00035 -0.00310 -0.00313 0.67906 A32 1.69591 0.00238 0.00675 0.01805 0.02730 1.72321 A33 1.76654 0.00089 -0.04749 0.01342 -0.03353 1.73301 A34 2.08237 -0.00143 -0.03055 0.00321 -0.02843 2.05393 A35 1.77271 0.00068 0.00749 0.01032 0.01805 1.79075 A36 2.32118 0.00012 0.01287 0.00531 0.01749 2.33866 D1 -0.00133 0.00008 0.00283 -0.00015 0.00269 0.00136 D2 -3.13646 0.00002 -0.00089 -0.00221 -0.00312 -3.13957 D3 -3.13882 -0.00002 0.00227 0.00011 0.00244 -3.13638 D4 0.00924 -0.00008 -0.00145 -0.00194 -0.00337 0.00587 D5 0.00061 -0.00008 -0.00161 0.00064 -0.00096 -0.00035 D6 -3.14143 -0.00008 -0.00073 -0.00005 -0.00076 3.14099 D7 3.13520 0.00008 -0.00064 0.00016 -0.00055 3.13465 D8 -0.00684 0.00009 0.00023 -0.00052 -0.00035 -0.00719 D9 2.04791 0.00085 0.00771 0.00344 0.01101 2.05892 D10 -2.07590 -0.00010 0.00805 0.00125 0.00925 -2.06665 D11 0.07469 -0.00011 -0.00040 -0.00559 -0.00611 0.06858 D12 -1.08777 0.00071 0.00690 0.00384 0.01066 -1.07711 D13 1.07160 -0.00024 0.00724 0.00166 0.00891 1.08051 D14 -3.06099 -0.00025 -0.00121 -0.00518 -0.00646 -3.06745 D15 0.00156 -0.00003 -0.00218 -0.00056 -0.00278 -0.00122 D16 -3.14054 -0.00002 -0.00175 -0.00009 -0.00188 3.14077 D17 3.13201 0.00008 0.00420 0.00296 0.00723 3.13924 D18 -0.01009 0.00009 0.00463 0.00343 0.00813 -0.00195 D19 -2.07934 -0.00045 0.00803 0.00115 0.00941 -2.06993 D20 2.03055 0.00066 0.00665 0.00445 0.01122 2.04177 D21 -0.10996 0.00008 0.00592 0.01317 0.01928 -0.09068 D22 1.07167 -0.00054 0.00264 -0.00182 0.00095 1.07262 D23 -1.10163 0.00056 0.00126 0.00148 0.00276 -1.09887 D24 3.04105 -0.00002 0.00053 0.01020 0.01082 3.05187 D25 -0.00125 -0.00001 0.00064 0.00077 0.00144 0.00020 D26 3.14002 0.00003 0.00123 0.00052 0.00176 -3.14140 D27 3.14083 -0.00002 0.00022 0.00032 0.00056 3.14140 D28 -0.00108 0.00002 0.00081 0.00006 0.00089 -0.00020 D29 0.00065 0.00001 0.00042 -0.00030 0.00012 0.00077 D30 -3.14140 0.00004 0.00038 -0.00012 0.00024 -3.14115 D31 -3.14061 -0.00004 -0.00018 -0.00005 -0.00021 -3.14082 D32 0.00053 0.00000 -0.00022 0.00013 -0.00008 0.00044 D33 -0.00030 0.00004 0.00006 -0.00041 -0.00037 -0.00067 D34 -3.14146 0.00003 -0.00078 0.00025 -0.00056 3.14116 D35 -3.14144 0.00001 0.00010 -0.00059 -0.00049 3.14125 D36 0.00058 0.00000 -0.00074 0.00007 -0.00068 -0.00010 D37 -0.08828 0.00025 0.00190 0.00787 0.00988 -0.07840 D38 2.16115 -0.00059 -0.06540 -0.01052 -0.07675 2.08441 D39 -1.73932 0.00089 -0.06850 0.00813 -0.05969 -1.79901 D40 -2.15476 0.00024 -0.00495 -0.00025 -0.00515 -2.15991 D41 0.09467 -0.00060 -0.07226 -0.01863 -0.09177 0.00290 D42 2.47739 0.00088 -0.07535 0.00002 -0.07472 2.40267 D43 2.14349 -0.00036 -0.00612 0.00064 -0.00538 2.13811 D44 -1.89026 -0.00120 -0.07342 -0.01775 -0.09200 -1.98226 D45 0.49246 0.00027 -0.07651 0.00090 -0.07495 0.41751 D46 0.10747 -0.00017 -0.00483 -0.01212 -0.01714 0.09032 D47 -0.98062 0.00065 -0.07470 -0.03952 -0.11329 -1.09391 D48 1.74118 -0.00038 -0.08930 -0.00376 -0.09357 1.64761 D49 2.18008 -0.00070 -0.00766 -0.00225 -0.01006 2.17003 D50 1.09200 0.00012 -0.07753 -0.02965 -0.10620 0.98579 D51 -2.46939 -0.00092 -0.09213 0.00611 -0.08648 -2.55587 D52 -2.11671 -0.00001 -0.00604 -0.00363 -0.00987 -2.12658 D53 3.07839 0.00080 -0.07591 -0.03102 -0.10602 2.97237 D54 -0.48299 -0.00023 -0.09051 0.00474 -0.08630 -0.56929 Item Value Threshold Converged? Maximum Force 0.004766 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.179415 0.001800 NO RMS Displacement 0.028213 0.001200 NO Predicted change in Energy=-1.360723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058495 -0.501698 -0.074672 2 6 0 -0.645789 -0.464155 0.113227 3 6 0 0.053194 0.710422 0.189123 4 6 0 -0.721291 1.894978 0.066731 5 6 0 -2.099435 1.857646 -0.117776 6 6 0 -2.815233 0.633082 -0.193970 7 6 0 -2.106334 -2.022904 -0.050592 8 6 0 -0.533127 -1.981523 0.149663 9 1 0 1.126455 0.758519 0.332334 10 1 0 -0.211785 2.856387 0.120247 11 1 0 -2.655596 2.790255 -0.207359 12 1 0 -3.889582 0.622228 -0.337700 13 1 0 -2.723861 -2.360475 0.802330 14 1 0 -0.136183 -2.317931 1.120880 15 1 0 0.080091 -2.349251 -0.690866 16 1 0 -2.485631 -2.412680 -1.011480 17 16 0 -1.292791 -4.244813 0.164871 18 8 0 -2.094593 -4.662627 1.255625 19 8 0 -1.232507 -4.600676 -1.206663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425642 0.000000 3 C 2.449093 1.368930 0.000000 4 C 2.748121 2.360799 1.420556 0.000000 5 C 2.360093 2.749038 2.458480 1.390942 0.000000 6 C 1.369163 2.450466 2.894929 2.458646 1.420468 7 C 1.522149 2.142365 3.491719 4.157152 3.881138 8 C 2.137044 1.521981 2.755340 3.881951 4.155005 9 H 3.449305 2.164206 1.083841 2.185463 3.437593 10 H 3.837325 3.348792 2.163359 1.089388 2.148804 11 H 3.348297 3.838397 3.438088 2.148996 1.089542 12 H 2.164549 3.450473 3.978795 3.438245 2.186149 13 H 2.160300 2.896424 4.185507 4.760281 4.362229 14 H 2.902298 2.170610 3.174107 4.382030 4.777455 15 H 2.892525 2.174179 3.183820 4.385163 4.772500 16 H 2.170693 2.906327 4.200102 4.778217 4.379902 17 S 3.828132 3.835968 5.134844 6.167113 6.162026 18 O 4.368561 4.585987 5.883883 6.804529 6.663349 19 O 4.331891 4.381456 5.639948 6.639006 6.606600 6 7 8 9 10 6 C 0.000000 7 C 2.752700 0.000000 8 C 3.487441 1.586441 0.000000 9 H 3.978647 4.281807 3.208646 0.000000 10 H 3.437987 5.236982 4.848659 2.497382 0.000000 11 H 2.163114 4.846934 5.234712 4.327023 2.466559 12 H 1.083976 3.202988 4.275843 5.062425 4.327513 13 H 3.156318 1.105790 2.317088 4.977344 5.830215 14 H 4.196977 2.311035 1.101816 3.417690 5.270725 15 H 4.186181 2.301501 1.103517 3.435120 5.276530 16 H 3.170745 1.104128 2.312233 4.990942 5.849295 17 S 5.122543 2.375953 2.387426 5.560047 7.183147 18 O 5.537615 2.945247 3.293881 6.373103 7.833876 19 O 5.560826 2.957191 3.031289 6.054270 7.642666 11 12 13 14 15 11 H 0.000000 12 H 2.498009 0.000000 13 H 5.249205 3.399278 0.000000 14 H 5.848524 4.985981 2.607559 0.000000 15 H 5.842285 4.971190 3.176777 1.824879 0.000000 16 H 5.267451 3.411119 1.830133 3.174248 2.586455 17 S 7.175512 5.539313 2.450519 2.442247 2.492036 18 O 7.615807 5.804341 2.429272 3.057962 3.724217 19 O 7.592737 5.924009 3.358377 3.439522 2.656666 16 17 18 19 16 H 0.000000 17 S 2.482615 0.000000 18 O 3.217909 1.416757 0.000000 19 O 2.528981 1.418231 2.609577 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118779 -0.677112 0.089025 2 6 0 1.183082 0.735807 -0.089807 3 6 0 2.370743 1.409978 -0.184285 4 6 0 3.540494 0.609389 -0.090916 5 6 0 3.477080 -0.768957 0.084759 6 6 0 2.239098 -1.458868 0.180417 7 6 0 -0.403284 -0.692138 0.094972 8 6 0 -0.331923 0.881249 -0.095177 9 1 0 2.439152 2.482983 -0.320997 10 1 0 4.511430 1.098538 -0.160077 11 1 0 4.399057 -1.345633 0.151865 12 1 0 2.207902 -2.533765 0.316897 13 1 0 -0.770928 -1.296000 -0.755298 14 1 0 -0.678848 1.292442 -1.056719 15 1 0 -0.669614 1.496020 0.756745 16 1 0 -0.782055 -1.070039 1.060798 17 16 0 -2.610942 0.170430 -0.070479 18 8 0 -3.067484 -0.614191 -1.158201 19 8 0 -2.938196 0.228253 1.308267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9319521 0.4718276 0.4450516 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 329.4632018838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 -0.028680 -0.000332 0.000055 Ang= -3.29 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) = 0.409891856975E-03 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.000063010 -0.000073465 -0.000298230 2 6 -0.000162710 -0.000199116 -0.000403972 3 6 -0.000446641 -0.000308772 -0.000092813 4 6 -0.000079891 0.000329160 0.000026885 5 6 0.000036999 0.000349777 0.000021023 6 6 0.000538184 -0.000297875 0.000029840 7 6 -0.008872905 0.029279346 -0.001564608 8 6 0.007031357 0.026711852 0.000495373 9 1 0.000235520 0.000053056 -0.000003278 10 1 0.000040647 -0.000096625 -0.000007934 11 1 -0.000026312 -0.000103126 -0.000006630 12 1 -0.000239266 0.000037185 -0.000030319 13 1 -0.000009985 -0.000051345 -0.000170795 14 1 0.000053233 0.000227176 0.000152300 15 1 -0.000066136 -0.000150905 0.000008907 16 1 0.000224459 -0.000012797 0.000065757 17 16 0.001816786 -0.054915686 0.001529992 18 8 -0.000058770 0.000002623 0.000285571 19 8 -0.000077579 -0.000780461 -0.000037069 ------------------------------------------------------------------- Cartesian Forces: Max 0.054915686 RMS 0.009104965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030142947 RMS 0.003950208 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 DE= -1.69D-04 DEPred=-1.36D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 2.4617D+00 9.5897D-01 Trust test= 1.24D+00 RLast= 3.20D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 0 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00435 0.00896 0.01263 0.01590 Eigenvalues --- 0.01677 0.02023 0.02126 0.02133 0.02146 Eigenvalues --- 0.02192 0.02222 0.02332 0.02900 0.04218 Eigenvalues --- 0.04335 0.04567 0.10282 0.13005 0.14909 Eigenvalues --- 0.15479 0.15990 0.16000 0.16000 0.16456 Eigenvalues --- 0.19444 0.20029 0.22000 0.22982 0.24616 Eigenvalues --- 0.28334 0.32871 0.33312 0.33654 0.33714 Eigenvalues --- 0.33804 0.35478 0.37230 0.37241 0.37635 Eigenvalues --- 0.38641 0.38941 0.39771 0.42140 0.45463 Eigenvalues --- 0.47720 0.49418 0.66786 0.930401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37830894D-05 EMin= 4.23976747D-04 Quartic linear search produced a step of 0.43318. Iteration 1 RMS(Cart)= 0.01740677 RMS(Int)= 0.00044644 Iteration 2 RMS(Cart)= 0.00044091 RMS(Int)= 0.00011089 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011089 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69407 -0.00051 -0.00200 -0.00008 -0.00200 2.69207 R2 2.58734 -0.00009 0.00101 -0.00031 0.00070 2.58804 R3 2.87644 -0.00048 0.00008 -0.00009 0.00001 2.87646 R4 2.58690 -0.00002 0.00104 -0.00022 0.00082 2.58772 R5 2.87613 0.00015 -0.00014 0.00053 0.00038 2.87651 R6 2.68446 0.00012 -0.00126 0.00025 -0.00101 2.68345 R7 2.04816 0.00024 0.00089 0.00007 0.00096 2.04913 R8 2.62850 -0.00021 0.00158 -0.00031 0.00127 2.62977 R9 2.05864 -0.00007 -0.00009 -0.00018 -0.00026 2.05838 R10 2.68430 0.00008 -0.00126 0.00024 -0.00103 2.68327 R11 2.05894 -0.00007 -0.00008 -0.00021 -0.00029 2.05865 R12 2.04842 0.00024 0.00088 0.00009 0.00097 2.04939 R13 2.08964 -0.00011 0.00031 -0.00056 -0.00025 2.08939 R14 2.08650 -0.00013 -0.00005 0.00022 0.00017 2.08667 R15 4.48990 0.03014 0.00000 0.00000 0.00000 4.48990 R16 2.08213 0.00008 0.00076 -0.00004 0.00072 2.08285 R17 2.08534 0.00001 -0.00035 0.00045 0.00010 2.08544 R18 4.51158 0.02788 0.00000 0.00000 0.00000 4.51158 R19 2.67728 0.00025 0.00018 -0.00058 -0.00040 2.67688 R20 2.68007 0.00023 0.00065 -0.00077 -0.00012 2.67995 A1 2.13808 0.00002 -0.00019 0.00009 -0.00012 2.13796 A2 1.62620 0.00022 -0.00065 -0.00074 -0.00135 1.62485 A3 2.51889 -0.00023 0.00085 0.00065 0.00147 2.52036 A4 2.13634 -0.00025 -0.00030 -0.00015 -0.00045 2.13589 A5 1.62107 0.00087 -0.00064 0.00022 -0.00039 1.62068 A6 2.52577 -0.00063 0.00095 -0.00008 0.00084 2.52662 A7 2.01786 0.00036 0.00075 0.00014 0.00090 2.01876 A8 2.15439 -0.00014 -0.00157 0.00036 -0.00121 2.15317 A9 2.11094 -0.00022 0.00082 -0.00050 0.00031 2.11125 A10 2.12849 -0.00019 -0.00048 -0.00005 -0.00053 2.12796 A11 2.06768 0.00001 0.00122 -0.00050 0.00072 2.06840 A12 2.08702 0.00018 -0.00074 0.00055 -0.00019 2.08683 A13 2.12885 -0.00024 -0.00049 -0.00014 -0.00063 2.12822 A14 2.08712 0.00020 -0.00075 0.00057 -0.00018 2.08694 A15 2.06721 0.00004 0.00125 -0.00043 0.00081 2.06802 A16 2.01675 0.00029 0.00071 0.00010 0.00083 2.01758 A17 2.15442 -0.00010 -0.00157 0.00037 -0.00121 2.15321 A18 2.11202 -0.00019 0.00086 -0.00047 0.00038 2.11240 A19 1.91223 -0.00015 0.00025 0.00280 0.00304 1.91527 A20 1.92818 -0.00023 -0.00156 -0.00119 -0.00270 1.92548 A21 2.75252 0.00123 0.00141 0.00131 0.00259 2.75511 A22 1.95158 -0.00002 0.00010 -0.00101 -0.00091 1.95067 A23 1.40584 -0.00036 0.00156 -0.00123 0.00033 1.40616 A24 1.43681 -0.00053 -0.00139 -0.00148 -0.00283 1.43398 A25 1.93068 -0.00053 -0.00121 0.00080 -0.00042 1.93026 A26 1.93384 -0.00023 0.00040 -0.00100 -0.00055 1.93329 A27 2.74331 0.00164 0.00167 0.00014 0.00166 2.74498 A28 1.94922 0.00004 -0.00016 -0.00057 -0.00071 1.94851 A29 1.38938 -0.00017 0.00177 0.00286 0.00466 1.39404 A30 1.43615 -0.00075 -0.00247 -0.00223 -0.00466 1.43149 A31 0.67906 -0.00394 -0.00136 -0.00037 -0.00165 0.67741 A32 1.72321 0.00120 0.01182 0.01228 0.02489 1.74810 A33 1.73301 0.00132 -0.01452 0.00639 -0.00786 1.72515 A34 2.05393 -0.00084 -0.01232 -0.00043 -0.01313 2.04080 A35 1.79075 0.00095 0.00782 0.01443 0.02219 1.81294 A36 2.33866 -0.00039 0.00758 -0.00475 0.00272 2.34139 D1 0.00136 -0.00002 0.00117 -0.00111 0.00006 0.00143 D2 -3.13957 -0.00005 -0.00135 -0.00089 -0.00224 3.14137 D3 -3.13638 -0.00002 0.00106 -0.00114 -0.00007 -3.13645 D4 0.00587 -0.00005 -0.00146 -0.00092 -0.00237 0.00350 D5 -0.00035 0.00001 -0.00042 0.00038 -0.00003 -0.00038 D6 3.14099 0.00000 -0.00033 0.00043 0.00011 3.14110 D7 3.13465 0.00001 -0.00024 0.00044 0.00018 3.13483 D8 -0.00719 0.00001 -0.00015 0.00049 0.00032 -0.00687 D9 2.05892 0.00017 0.00477 -0.00045 0.00428 2.06320 D10 -2.06665 -0.00012 0.00401 -0.00061 0.00338 -2.06327 D11 0.06858 -0.00014 -0.00265 -0.00659 -0.00927 0.05930 D12 -1.07711 0.00017 0.00462 -0.00050 0.00410 -1.07301 D13 1.08051 -0.00012 0.00386 -0.00066 0.00320 1.08371 D14 -3.06745 -0.00014 -0.00280 -0.00664 -0.00945 -3.07690 D15 -0.00122 0.00002 -0.00120 0.00107 -0.00015 -0.00137 D16 3.14077 0.00001 -0.00081 0.00076 -0.00007 3.14071 D17 3.13924 0.00007 0.00313 0.00069 0.00384 -3.14011 D18 -0.00195 0.00006 0.00352 0.00038 0.00392 0.00197 D19 -2.06993 -0.00021 0.00408 -0.00048 0.00367 -2.06626 D20 2.04177 0.00028 0.00486 0.00039 0.00529 2.04706 D21 -0.09068 0.00019 0.00835 0.01038 0.01879 -0.07190 D22 1.07262 -0.00026 0.00041 -0.00016 0.00030 1.07292 D23 -1.09887 0.00024 0.00120 0.00071 0.00191 -1.09695 D24 3.05187 0.00015 0.00469 0.01070 0.01541 3.06728 D25 0.00020 0.00000 0.00062 -0.00043 0.00021 0.00040 D26 -3.14140 0.00000 0.00076 -0.00043 0.00034 -3.14106 D27 3.14140 0.00000 0.00024 -0.00012 0.00013 3.14153 D28 -0.00020 0.00001 0.00038 -0.00012 0.00026 0.00006 D29 0.00077 -0.00001 0.00005 -0.00024 -0.00019 0.00059 D30 -3.14115 0.00000 0.00011 -0.00013 -0.00003 -3.14118 D31 -3.14082 -0.00001 -0.00009 -0.00024 -0.00032 -3.14114 D32 0.00044 0.00000 -0.00004 -0.00012 -0.00016 0.00028 D33 -0.00067 0.00001 -0.00016 0.00026 0.00009 -0.00058 D34 3.14116 0.00001 -0.00024 0.00021 -0.00004 3.14112 D35 3.14125 0.00000 -0.00021 0.00015 -0.00007 3.14118 D36 -0.00010 0.00000 -0.00030 0.00010 -0.00020 -0.00030 D37 -0.07840 0.00023 0.00428 0.00790 0.01221 -0.06619 D38 2.08441 -0.00034 -0.03324 -0.00967 -0.04309 2.04131 D39 -1.79901 0.00027 -0.02586 -0.00723 -0.03295 -1.83196 D40 -2.15991 0.00019 -0.00223 0.00160 -0.00062 -2.16052 D41 0.00290 -0.00038 -0.03975 -0.01597 -0.05592 -0.05301 D42 2.40267 0.00022 -0.03237 -0.01352 -0.04578 2.35689 D43 2.13811 0.00001 -0.00233 0.00202 -0.00028 2.13783 D44 -1.98226 -0.00056 -0.03985 -0.01555 -0.05558 -2.03785 D45 0.41751 0.00004 -0.03247 -0.01310 -0.04544 0.37206 D46 0.09032 -0.00024 -0.00743 -0.01009 -0.01757 0.07276 D47 -1.09391 0.00036 -0.04908 -0.03393 -0.08275 -1.17667 D48 1.64761 -0.00023 -0.04053 -0.01780 -0.05848 1.58913 D49 2.17003 -0.00034 -0.00436 -0.00019 -0.00457 2.16546 D50 0.98579 0.00026 -0.04601 -0.02403 -0.06976 0.91604 D51 -2.55587 -0.00033 -0.03746 -0.00790 -0.04548 -2.60135 D52 -2.12658 -0.00007 -0.00428 -0.00085 -0.00518 -2.13176 D53 2.97237 0.00053 -0.04593 -0.02469 -0.07037 2.90200 D54 -0.56929 -0.00005 -0.03738 -0.00856 -0.04609 -0.61538 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.117714 0.001800 NO RMS Displacement 0.017440 0.001200 NO Predicted change in Energy=-4.078494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058220 -0.500212 -0.078325 2 6 0 -0.647274 -0.463557 0.114877 3 6 0 0.051724 0.711295 0.194117 4 6 0 -0.720819 1.896235 0.069401 5 6 0 -2.098937 1.859616 -0.120437 6 6 0 -2.813956 0.635437 -0.199928 7 6 0 -2.104906 -2.021475 -0.055170 8 6 0 -0.536600 -1.981201 0.154219 9 1 0 1.124981 0.757942 0.341622 10 1 0 -0.211297 2.857353 0.125081 11 1 0 -2.654067 2.792498 -0.211687 12 1 0 -3.888263 0.624054 -0.347743 13 1 0 -2.728372 -2.363050 0.791645 14 1 0 -0.147239 -2.316412 1.129345 15 1 0 0.084013 -2.350081 -0.680425 16 1 0 -2.477253 -2.408445 -1.020007 17 16 0 -1.294376 -4.245175 0.153039 18 8 0 -2.032302 -4.675292 1.283110 19 8 0 -1.289331 -4.604748 -1.218780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424584 0.000000 3 C 2.448232 1.369363 0.000000 4 C 2.748349 2.361376 1.420021 0.000000 5 C 2.360554 2.749514 2.458236 1.391613 0.000000 6 C 1.369533 2.449776 2.893639 2.458327 1.419924 7 C 1.522155 2.140261 3.490162 4.156882 3.881643 8 C 2.136056 1.522183 2.756312 3.882737 4.155503 9 H 3.448490 2.164339 1.084350 2.185588 3.438143 10 H 3.837413 3.349421 2.163217 1.089248 2.149172 11 H 3.348844 3.838718 3.437642 2.149359 1.089388 12 H 2.164628 3.449772 3.978030 3.438772 2.186315 13 H 2.162434 2.897768 4.187789 4.763761 4.365660 14 H 2.899810 2.170772 3.175098 4.381652 4.776011 15 H 2.893736 2.173996 3.184006 4.386479 4.774977 16 H 2.168803 2.901616 4.195545 4.775158 4.378206 17 S 3.829065 3.836773 5.136173 6.168702 6.163649 18 O 4.391523 4.584952 5.877448 6.810143 6.684265 19 O 4.328862 4.397765 5.661715 6.651721 6.606800 6 7 8 9 10 6 C 0.000000 7 C 2.753704 0.000000 8 C 3.486913 1.582735 0.000000 9 H 3.977878 4.279577 3.209187 0.000000 10 H 3.437495 5.236526 4.849565 2.498010 0.000000 11 H 2.163011 4.847722 5.235051 4.327444 2.466727 12 H 1.084489 3.203870 4.274689 5.062191 4.327963 13 H 3.159346 1.105659 2.314300 4.979101 5.833745 14 H 4.194253 2.307060 1.102197 3.419167 5.270720 15 H 4.188367 2.300064 1.103569 3.433367 5.277634 16 H 3.170349 1.104218 2.308132 4.985592 5.845888 17 S 5.123874 2.375953 2.387426 5.560579 7.184688 18 O 5.569042 2.973048 3.281714 6.354123 7.835677 19 O 5.551763 2.948296 3.055278 6.084587 7.658398 11 12 13 14 15 11 H 0.000000 12 H 2.498781 0.000000 13 H 5.252797 3.400933 0.000000 14 H 5.846667 4.982308 2.603549 0.000000 15 H 5.844906 4.973443 3.174377 1.824795 0.000000 16 H 5.266351 3.411588 1.829537 3.171301 2.584338 17 S 7.177091 5.539713 2.450828 2.447289 2.487166 18 O 7.641263 5.846994 2.464247 3.023478 3.706867 19 O 7.589202 5.903686 3.337343 3.471966 2.694331 16 17 18 19 16 H 0.000000 17 S 2.479680 0.000000 18 O 3.262043 1.416544 0.000000 19 O 2.504878 1.418170 2.610831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121289 -0.679234 0.070185 2 6 0 1.184233 0.737139 -0.068978 3 6 0 2.371946 1.414396 -0.145233 4 6 0 3.542356 0.613364 -0.074887 5 6 0 3.480080 -0.770080 0.062186 6 6 0 2.242725 -1.462340 0.139086 7 6 0 -0.400785 -0.693689 0.076509 8 6 0 -0.331184 0.880449 -0.072811 9 1 0 2.438572 2.491417 -0.252018 10 1 0 4.512844 1.104805 -0.130545 11 1 0 4.402520 -1.347420 0.112693 12 1 0 2.211332 -2.541146 0.245416 13 1 0 -0.772236 -1.276391 -0.786603 14 1 0 -0.677185 1.314473 -1.025042 15 1 0 -0.670189 1.475386 0.792631 16 1 0 -0.776499 -1.095463 1.033961 17 16 0 -2.610353 0.169919 -0.054434 18 8 0 -3.078341 -0.514229 -1.203140 19 8 0 -2.942594 0.128681 1.323652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9360664 0.4701505 0.4449419 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 329.3701034190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.021123 -0.000117 -0.000020 Ang= -2.42 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) = 0.356303497028E-03 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 -0.000525089 0.000234010 -0.000203354 2 6 0.000533223 0.000298714 -0.000080783 3 6 -0.000023255 -0.000538357 -0.000066366 4 6 -0.000497272 0.000273887 -0.000069804 5 6 0.000481783 0.000315632 0.000052918 6 6 0.000103116 -0.000535309 -0.000017540 7 6 -0.010483818 0.028786548 -0.001792690 8 6 0.008660763 0.026660991 0.000767561 9 1 0.000008339 0.000084826 -0.000020550 10 1 0.000065957 -0.000059926 0.000009120 11 1 -0.000060520 -0.000068054 -0.000004417 12 1 -0.000012269 0.000086921 0.000001491 13 1 0.000039744 0.000012542 -0.000138977 14 1 0.000090295 0.000203690 0.000112552 15 1 -0.000100093 -0.000111694 0.000020147 16 1 0.000006664 -0.000067339 -0.000133301 17 16 0.001896767 -0.055175728 0.001298387 18 8 -0.000099528 0.000315504 0.000110777 19 8 -0.000084806 -0.000716857 0.000154828 ------------------------------------------------------------------- Cartesian Forces: Max 0.055175728 RMS 0.009158136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030223166 RMS 0.003961805 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -5.36D-05 DEPred=-4.08D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4617D+00 6.0353D-01 Trust test= 1.31D+00 RLast= 2.01D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 1 ITU= 0 1 1 1 0 1 0 DSYEVD-2 returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 2425633 trying DSYEV. Eigenvalues --- 0.00049 0.00326 0.00865 0.01241 0.01591 Eigenvalues --- 0.01677 0.02008 0.02126 0.02133 0.02139 Eigenvalues --- 0.02192 0.02220 0.02310 0.02867 0.04210 Eigenvalues --- 0.04278 0.04515 0.10236 0.12463 0.14849 Eigenvalues --- 0.15176 0.15988 0.16000 0.16000 0.16454 Eigenvalues --- 0.17685 0.20442 0.22000 0.23106 0.24615 Eigenvalues --- 0.27898 0.32862 0.33354 0.33654 0.33752 Eigenvalues --- 0.33804 0.36110 0.37240 0.37263 0.37653 Eigenvalues --- 0.38749 0.39415 0.39771 0.42137 0.45490 Eigenvalues --- 0.47719 0.49639 0.67615 1.025211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-6.31854785D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57426 -0.57426 Iteration 1 RMS(Cart)= 0.00693250 RMS(Int)= 0.00007692 Iteration 2 RMS(Cart)= 0.00007180 RMS(Int)= 0.00004575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004575 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69207 0.00119 -0.00115 0.00008 -0.00104 2.69103 R2 2.58804 -0.00021 0.00040 -0.00021 0.00019 2.58823 R3 2.87646 -0.00016 0.00001 0.00016 0.00018 2.87664 R4 2.58772 -0.00018 0.00047 -0.00021 0.00025 2.58797 R5 2.87651 0.00033 0.00022 -0.00028 -0.00007 2.87643 R6 2.68345 0.00018 -0.00058 0.00016 -0.00042 2.68303 R7 2.04913 0.00001 0.00055 0.00030 0.00085 2.04998 R8 2.62977 -0.00047 0.00073 -0.00012 0.00061 2.63038 R9 2.05838 -0.00002 -0.00015 -0.00004 -0.00019 2.05819 R10 2.68327 0.00017 -0.00059 0.00021 -0.00037 2.68289 R11 2.05865 -0.00003 -0.00017 -0.00006 -0.00023 2.05842 R12 2.04939 0.00001 0.00056 0.00029 0.00085 2.05024 R13 2.08939 -0.00013 -0.00014 -0.00060 -0.00074 2.08865 R14 2.08667 0.00014 0.00010 0.00057 0.00067 2.08734 R15 4.48990 0.03022 0.00000 0.00000 0.00000 4.48990 R16 2.08285 0.00007 0.00041 0.00023 0.00064 2.08349 R17 2.08544 -0.00003 0.00006 -0.00018 -0.00013 2.08531 R18 4.51158 0.02818 0.00000 0.00000 0.00000 4.51158 R19 2.67688 0.00004 -0.00023 0.00039 0.00016 2.67704 R20 2.67995 0.00003 -0.00007 0.00041 0.00034 2.68029 A1 2.13796 -0.00021 -0.00007 -0.00036 -0.00044 2.13752 A2 1.62485 0.00097 -0.00077 -0.00015 -0.00093 1.62392 A3 2.52036 -0.00076 0.00084 0.00052 0.00137 2.52174 A4 2.13589 -0.00037 -0.00026 0.00004 -0.00022 2.13567 A5 1.62068 0.00141 -0.00022 -0.00049 -0.00075 1.61993 A6 2.52662 -0.00105 0.00048 0.00045 0.00096 2.52758 A7 2.01876 0.00031 0.00052 0.00029 0.00080 2.01957 A8 2.15317 -0.00007 -0.00070 -0.00007 -0.00076 2.15241 A9 2.11125 -0.00024 0.00018 -0.00022 -0.00004 2.11121 A10 2.12796 0.00002 -0.00030 -0.00023 -0.00053 2.12743 A11 2.06840 -0.00010 0.00041 -0.00004 0.00037 2.06877 A12 2.08683 0.00008 -0.00011 0.00027 0.00016 2.08698 A13 2.12822 -0.00001 -0.00036 -0.00018 -0.00054 2.12768 A14 2.08694 0.00010 -0.00011 0.00024 0.00014 2.08708 A15 2.06802 -0.00008 0.00047 -0.00006 0.00040 2.06842 A16 2.01758 0.00026 0.00047 0.00045 0.00092 2.01849 A17 2.15321 -0.00004 -0.00069 -0.00011 -0.00080 2.15240 A18 2.11240 -0.00022 0.00022 -0.00034 -0.00011 2.11229 A19 1.91527 0.00003 0.00174 0.00175 0.00346 1.91873 A20 1.92548 0.00007 -0.00155 -0.00183 -0.00336 1.92212 A21 2.75511 -0.00014 0.00149 0.00057 0.00197 2.75707 A22 1.95067 -0.00001 -0.00052 -0.00034 -0.00085 1.94982 A23 1.40616 0.00006 0.00019 0.00264 0.00280 1.40896 A24 1.43398 -0.00002 -0.00162 -0.00271 -0.00432 1.42967 A25 1.93026 -0.00032 -0.00024 -0.00037 -0.00065 1.92961 A26 1.93329 0.00005 -0.00032 -0.00076 -0.00105 1.93224 A27 2.74498 0.00044 0.00095 0.00128 0.00212 2.74709 A28 1.94851 0.00004 -0.00041 -0.00001 -0.00040 1.94811 A29 1.39404 0.00016 0.00268 0.00449 0.00715 1.40119 A30 1.43149 -0.00033 -0.00268 -0.00423 -0.00688 1.42461 A31 0.67741 -0.00267 -0.00095 -0.00042 -0.00139 0.67602 A32 1.74810 0.00042 0.01430 -0.00945 0.00509 1.75320 A33 1.72515 0.00122 -0.00451 0.00974 0.00531 1.73046 A34 2.04080 -0.00081 -0.00754 -0.00184 -0.00953 2.03127 A35 1.81294 0.00086 0.01274 0.00057 0.01326 1.82620 A36 2.34139 -0.00028 0.00156 0.00098 0.00239 2.34378 D1 0.00143 -0.00003 0.00004 -0.00015 -0.00011 0.00132 D2 3.14137 -0.00006 -0.00129 -0.00071 -0.00200 3.13938 D3 -3.13645 -0.00001 -0.00004 -0.00092 -0.00095 -3.13739 D4 0.00350 -0.00004 -0.00136 -0.00149 -0.00283 0.00066 D5 -0.00038 0.00003 -0.00002 0.00029 0.00027 -0.00011 D6 3.14110 0.00002 0.00006 0.00000 0.00006 3.14116 D7 3.13483 0.00000 0.00010 0.00161 0.00170 3.13653 D8 -0.00687 -0.00001 0.00018 0.00132 0.00149 -0.00538 D9 2.06320 -0.00008 0.00246 0.00228 0.00473 2.06792 D10 -2.06327 -0.00002 0.00194 0.00181 0.00374 -2.05953 D11 0.05930 -0.00014 -0.00533 -0.01170 -0.01704 0.04226 D12 -1.07301 -0.00005 0.00236 0.00117 0.00352 -1.06949 D13 1.08371 0.00000 0.00184 0.00070 0.00253 1.08624 D14 -3.07690 -0.00012 -0.00543 -0.01281 -0.01825 -3.09515 D15 -0.00137 0.00001 -0.00008 -0.00017 -0.00026 -0.00163 D16 3.14071 0.00000 -0.00004 0.00034 0.00030 3.14100 D17 -3.14011 0.00005 0.00221 0.00081 0.00302 -3.13708 D18 0.00197 0.00005 0.00225 0.00132 0.00358 0.00554 D19 -2.06626 -0.00002 0.00211 0.00305 0.00520 -2.06106 D20 2.04706 0.00013 0.00304 0.00387 0.00692 2.05398 D21 -0.07190 0.00020 0.01079 0.01731 0.02813 -0.04377 D22 1.07292 -0.00006 0.00017 0.00222 0.00242 1.07534 D23 -1.09695 0.00008 0.00110 0.00305 0.00415 -1.09280 D24 3.06728 0.00016 0.00885 0.01649 0.02535 3.09263 D25 0.00040 0.00001 0.00012 0.00033 0.00045 0.00086 D26 -3.14106 0.00000 0.00020 0.00019 0.00039 -3.14067 D27 3.14153 0.00001 0.00007 -0.00016 -0.00008 3.14144 D28 0.00006 0.00000 0.00015 -0.00030 -0.00015 -0.00008 D29 0.00059 -0.00001 -0.00011 -0.00020 -0.00030 0.00028 D30 -3.14118 -0.00001 -0.00001 -0.00028 -0.00030 -3.14148 D31 -3.14114 0.00000 -0.00019 -0.00006 -0.00024 -3.14138 D32 0.00028 0.00000 -0.00009 -0.00015 -0.00024 0.00004 D33 -0.00058 -0.00001 0.00005 -0.00012 -0.00007 -0.00065 D34 3.14112 0.00000 -0.00002 0.00016 0.00013 3.14125 D35 3.14118 -0.00001 -0.00004 -0.00003 -0.00007 3.14111 D36 -0.00030 0.00000 -0.00012 0.00025 0.00013 -0.00017 D37 -0.06619 0.00022 0.00701 0.01387 0.02089 -0.04530 D38 2.04131 -0.00029 -0.02475 0.02367 -0.00117 2.04015 D39 -1.83196 0.00012 -0.01892 0.02497 0.00613 -1.82584 D40 -2.16052 0.00013 -0.00035 0.00083 0.00048 -2.16005 D41 -0.05301 -0.00038 -0.03211 0.01063 -0.02158 -0.07460 D42 2.35689 0.00003 -0.02629 0.01193 -0.01429 2.34261 D43 2.13783 0.00015 -0.00016 0.00111 0.00095 2.13878 D44 -2.03785 -0.00036 -0.03192 0.01091 -0.02111 -2.05896 D45 0.37206 0.00005 -0.02610 0.01221 -0.01381 0.35825 D46 0.07276 -0.00023 -0.01009 -0.01687 -0.02698 0.04578 D47 -1.17667 0.00034 -0.04752 -0.00165 -0.04908 -1.22575 D48 1.58913 -0.00016 -0.03358 -0.00187 -0.03551 1.55362 D49 2.16546 -0.00021 -0.00262 -0.00454 -0.00715 2.15830 D50 0.91604 0.00035 -0.04006 0.01069 -0.02926 0.88677 D51 -2.60135 -0.00015 -0.02612 0.01046 -0.01569 -2.61704 D52 -2.13176 -0.00012 -0.00298 -0.00450 -0.00750 -2.13926 D53 2.90200 0.00044 -0.04041 0.01072 -0.02960 2.87240 D54 -0.61538 -0.00006 -0.02647 0.01049 -0.01603 -0.63142 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042605 0.001800 NO RMS Displacement 0.006955 0.001200 NO Predicted change in Energy=-2.191177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058874 -0.499361 -0.076624 2 6 0 -0.648446 -0.463283 0.116402 3 6 0 0.051078 0.711531 0.193848 4 6 0 -0.719903 1.897017 0.067181 5 6 0 -2.098403 1.861018 -0.122373 6 6 0 -2.813509 0.636982 -0.199712 7 6 0 -2.104879 -2.020724 -0.052440 8 6 0 -0.540209 -1.980928 0.160682 9 1 0 1.124874 0.757173 0.341058 10 1 0 -0.209593 2.857704 0.121057 11 1 0 -2.652991 2.793950 -0.214970 12 1 0 -3.888278 0.625625 -0.347471 13 1 0 -2.731215 -2.365451 0.790459 14 1 0 -0.156264 -2.313311 1.139302 15 1 0 0.085769 -2.351873 -0.668936 16 1 0 -2.473952 -2.405296 -1.019894 17 16 0 -1.294802 -4.245882 0.141471 18 8 0 -2.009756 -4.680935 1.284452 19 8 0 -1.303140 -4.609173 -1.229539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424033 0.000000 3 C 2.447716 1.369496 0.000000 4 C 2.748846 2.361895 1.419800 0.000000 5 C 2.361153 2.749866 2.457964 1.391938 0.000000 6 C 1.369635 2.449084 2.892457 2.458070 1.419726 7 C 1.522251 2.139001 3.489130 4.157062 3.882377 8 C 2.134877 1.522143 2.756819 3.883232 4.155554 9 H 3.448129 2.164405 1.084800 2.185739 3.438424 10 H 3.837812 3.349861 2.163170 1.089145 2.149476 11 H 3.349330 3.838955 3.437381 2.149634 1.089268 12 H 2.164641 3.449263 3.977303 3.439038 2.186440 13 H 2.164756 2.900089 4.191052 4.768348 4.369982 14 H 2.896345 2.170523 3.175932 4.381095 4.773756 15 H 2.895190 2.173154 3.182773 4.386803 4.776797 16 H 2.166711 2.897422 4.190890 4.771616 4.375845 17 S 3.829856 3.837507 5.137128 6.170190 6.165194 18 O 4.397784 4.583240 5.874959 6.812850 6.692096 19 O 4.334847 4.407786 5.671845 6.659741 6.612233 6 7 8 9 10 6 C 0.000000 7 C 2.754496 0.000000 8 C 3.485861 1.579619 0.000000 9 H 3.977153 4.278184 3.209709 0.000000 10 H 3.437278 5.236532 4.850075 2.498286 0.000000 11 H 2.162986 4.848498 5.234923 4.327804 2.467220 12 H 1.084938 3.204797 4.273395 5.061924 4.328328 13 H 3.162564 1.105266 2.311922 4.982184 5.838494 14 H 4.190243 2.302814 1.102537 3.421459 5.270584 15 H 4.190374 2.299709 1.103501 3.430160 5.277406 16 H 3.169141 1.104571 2.305041 4.980457 5.841940 17 S 5.124962 2.375953 2.387426 5.561046 7.186030 18 O 5.579337 2.978766 3.272990 6.347355 7.837419 19 O 5.555529 2.954389 3.069601 6.095875 7.666433 11 12 13 14 15 11 H 0.000000 12 H 2.499025 0.000000 13 H 5.257035 3.402971 0.000000 14 H 5.843955 4.977526 2.598996 0.000000 15 H 5.846912 4.976131 3.172604 1.824772 0.000000 16 H 5.264230 3.411591 1.828976 3.168954 2.584221 17 S 7.178507 5.540466 2.453669 2.454948 2.479921 18 O 7.650877 5.861023 2.475075 3.010339 3.692083 19 O 7.593265 5.904582 3.339772 3.492522 2.709012 16 17 18 19 16 H 0.000000 17 S 2.475262 0.000000 18 O 3.271700 1.416628 0.000000 19 O 2.504361 1.418350 2.612394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122785 -0.680322 0.061282 2 6 0 1.184787 0.736762 -0.064805 3 6 0 2.372345 1.415544 -0.131743 4 6 0 3.543581 0.615777 -0.065308 5 6 0 3.482260 -0.769257 0.058834 6 6 0 2.245172 -1.462609 0.125885 7 6 0 -0.399395 -0.694640 0.064739 8 6 0 -0.330820 0.877369 -0.074120 9 1 0 2.437713 2.494055 -0.228346 10 1 0 4.513572 1.108754 -0.113553 11 1 0 4.404938 -1.346228 0.106532 12 1 0 2.214066 -2.542805 0.222318 13 1 0 -0.772786 -1.272619 -0.800208 14 1 0 -0.673245 1.314585 -1.026578 15 1 0 -0.673075 1.469957 0.791567 16 1 0 -0.773540 -1.102115 1.020803 17 16 0 -2.610328 0.168223 -0.046612 18 8 0 -3.081449 -0.481989 -1.213704 19 8 0 -2.948137 0.101127 1.329288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9384871 0.4693702 0.4446521 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 329.3168489866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006264 0.000049 -0.000061 Ang= -0.72 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) = 0.326148460147E-03 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.000867833 0.000481064 -0.000155800 2 6 0.000833564 0.000668954 0.000228172 3 6 0.000368034 -0.000591292 -0.000074546 4 6 -0.000738194 0.000177951 -0.000111675 5 6 0.000731162 0.000210560 0.000092738 6 6 -0.000317151 -0.000590980 -0.000097011 7 6 -0.011739712 0.028547303 -0.002335231 8 6 0.010076650 0.026538935 0.001184720 9 1 -0.000192833 0.000099342 -0.000024927 10 1 0.000073561 -0.000033722 0.000016198 11 1 -0.000076964 -0.000039549 -0.000007496 12 1 0.000179499 0.000114803 0.000036442 13 1 0.000013252 0.000085208 0.000017285 14 1 0.000145213 0.000103825 0.000049716 15 1 -0.000081008 -0.000114931 -0.000055788 16 1 -0.000141391 -0.000126959 -0.000150488 17 16 0.001916455 -0.055410522 0.000965850 18 8 -0.000032899 0.000408205 -0.000164151 19 8 -0.000149408 -0.000528195 0.000585993 ------------------------------------------------------------------- Cartesian Forces: Max 0.055410522 RMS 0.009220318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030394750 RMS 0.003995032 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -3.02D-05 DEPred=-2.19D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4617D+00 3.1856D-01 Trust test= 1.38D+00 RLast= 1.06D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 1 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00265 0.00877 0.01287 0.01600 Eigenvalues --- 0.01677 0.01981 0.02125 0.02130 0.02133 Eigenvalues --- 0.02192 0.02220 0.02298 0.02982 0.04140 Eigenvalues --- 0.04230 0.04479 0.09909 0.11661 0.14286 Eigenvalues --- 0.15004 0.15982 0.16000 0.16000 0.16264 Eigenvalues --- 0.16609 0.20659 0.22000 0.23203 0.24620 Eigenvalues --- 0.27738 0.32874 0.33422 0.33654 0.33747 Eigenvalues --- 0.33804 0.36290 0.37240 0.37345 0.37645 Eigenvalues --- 0.38821 0.39325 0.39839 0.42133 0.45509 Eigenvalues --- 0.47720 0.49879 0.68033 1.480191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-6.73260241D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08022 0.41398 -0.49420 Iteration 1 RMS(Cart)= 0.01407454 RMS(Int)= 0.00029160 Iteration 2 RMS(Cart)= 0.00029042 RMS(Int)= 0.00009232 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009232 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69103 0.00250 -0.00107 0.00131 0.00029 2.69132 R2 2.58823 -0.00023 0.00036 -0.00063 -0.00027 2.58797 R3 2.87664 0.00003 0.00002 -0.00012 -0.00008 2.87656 R4 2.58797 -0.00022 0.00042 -0.00063 -0.00021 2.58776 R5 2.87643 0.00063 0.00018 0.00027 0.00043 2.87687 R6 2.68303 0.00018 -0.00053 0.00072 0.00019 2.68323 R7 2.04998 -0.00019 0.00054 -0.00025 0.00029 2.05027 R8 2.63038 -0.00061 0.00068 -0.00087 -0.00019 2.63019 R9 2.05819 0.00001 -0.00015 0.00000 -0.00015 2.05804 R10 2.68289 0.00014 -0.00054 0.00072 0.00018 2.68308 R11 2.05842 0.00001 -0.00016 -0.00001 -0.00017 2.05824 R12 2.05024 -0.00018 0.00055 -0.00023 0.00032 2.05055 R13 2.08865 -0.00002 -0.00018 -0.00048 -0.00066 2.08799 R14 2.08734 0.00022 0.00014 0.00048 0.00062 2.08796 R15 4.48990 0.03039 0.00000 0.00000 0.00000 4.48990 R16 2.08349 0.00006 0.00041 -0.00015 0.00026 2.08375 R17 2.08531 0.00003 0.00004 0.00003 0.00007 2.08538 R18 4.51158 0.02838 0.00000 0.00000 0.00000 4.51158 R19 2.67704 -0.00024 -0.00019 0.00002 -0.00016 2.67688 R20 2.68029 -0.00043 -0.00003 -0.00035 -0.00038 2.67991 A1 2.13752 -0.00033 -0.00009 -0.00006 -0.00016 2.13736 A2 1.62392 0.00154 -0.00074 0.00022 -0.00052 1.62340 A3 2.52174 -0.00121 0.00084 -0.00016 0.00068 2.52242 A4 2.13567 -0.00052 -0.00024 0.00001 -0.00023 2.13544 A5 1.61993 0.00196 -0.00025 0.00031 0.00003 1.61996 A6 2.52758 -0.00144 0.00049 -0.00032 0.00019 2.52777 A7 2.01957 0.00027 0.00051 -0.00013 0.00038 2.01994 A8 2.15241 -0.00002 -0.00066 0.00075 0.00009 2.15250 A9 2.11121 -0.00024 0.00015 -0.00062 -0.00047 2.11074 A10 2.12743 0.00020 -0.00030 0.00013 -0.00016 2.12727 A11 2.06877 -0.00019 0.00039 -0.00068 -0.00030 2.06847 A12 2.08698 -0.00002 -0.00008 0.00055 0.00046 2.08745 A13 2.12768 0.00017 -0.00035 0.00014 -0.00020 2.12748 A14 2.08708 0.00000 -0.00008 0.00057 0.00048 2.08756 A15 2.06842 -0.00018 0.00043 -0.00071 -0.00028 2.06815 A16 2.01849 0.00020 0.00048 -0.00010 0.00038 2.01888 A17 2.15240 0.00001 -0.00066 0.00075 0.00009 2.15249 A18 2.11229 -0.00022 0.00018 -0.00066 -0.00048 2.11181 A19 1.91873 0.00013 0.00178 0.00130 0.00305 1.92178 A20 1.92212 0.00034 -0.00161 -0.00073 -0.00230 1.91983 A21 2.75707 -0.00121 0.00144 -0.00025 0.00103 2.75810 A22 1.94982 0.00000 -0.00052 0.00016 -0.00035 1.94947 A23 1.40896 0.00046 0.00039 0.00184 0.00220 1.41116 A24 1.42967 0.00031 -0.00174 -0.00214 -0.00386 1.42581 A25 1.92961 -0.00002 -0.00026 0.00050 0.00021 1.92982 A26 1.93224 0.00028 -0.00036 -0.00035 -0.00067 1.93157 A27 2.74709 -0.00067 0.00099 -0.00056 0.00023 2.74732 A28 1.94811 0.00000 -0.00038 0.00067 0.00031 1.94842 A29 1.40119 0.00038 0.00288 0.00352 0.00640 1.40759 A30 1.42461 0.00005 -0.00286 -0.00317 -0.00600 1.41861 A31 0.67602 -0.00162 -0.00093 0.00066 -0.00025 0.67577 A32 1.75320 0.00004 0.01271 0.00148 0.01473 1.76792 A33 1.73046 0.00096 -0.00346 0.00040 -0.00288 1.72758 A34 2.03127 -0.00067 -0.00725 -0.00808 -0.01562 2.01566 A35 1.82620 0.00077 0.01203 0.01129 0.02324 1.84944 A36 2.34378 -0.00026 0.00154 -0.00230 -0.00103 2.34275 D1 0.00132 -0.00005 0.00002 -0.00104 -0.00101 0.00031 D2 3.13938 -0.00006 -0.00127 -0.00011 -0.00139 3.13799 D3 -3.13739 -0.00001 -0.00011 -0.00142 -0.00152 -3.13891 D4 0.00066 -0.00002 -0.00140 -0.00050 -0.00190 -0.00124 D5 -0.00011 0.00004 0.00001 0.00050 0.00052 0.00041 D6 3.14116 0.00003 0.00006 0.00044 0.00050 -3.14152 D7 3.13653 -0.00001 0.00022 0.00117 0.00139 3.13792 D8 -0.00538 -0.00002 0.00028 0.00110 0.00137 -0.00401 D9 2.06792 -0.00027 0.00249 -0.00100 0.00147 2.06940 D10 -2.05953 0.00004 0.00197 -0.00041 0.00154 -2.05799 D11 0.04226 -0.00014 -0.00595 -0.01014 -0.01612 0.02614 D12 -1.06949 -0.00023 0.00231 -0.00157 0.00074 -1.06875 D13 1.08624 0.00009 0.00179 -0.00098 0.00080 1.08705 D14 -3.09515 -0.00009 -0.00613 -0.01070 -0.01686 -3.11200 D15 -0.00163 0.00002 -0.00009 0.00084 0.00074 -0.00089 D16 3.14100 0.00001 -0.00001 0.00085 0.00083 -3.14135 D17 -3.13708 0.00002 0.00214 -0.00077 0.00140 -3.13569 D18 0.00554 0.00001 0.00223 -0.00075 0.00149 0.00704 D19 -2.06106 0.00010 0.00223 0.00070 0.00300 -2.05806 D20 2.05398 -0.00009 0.00317 -0.00026 0.00293 2.05691 D21 -0.04377 0.00015 0.01154 0.01193 0.02351 -0.02026 D22 1.07534 0.00010 0.00034 0.00206 0.00244 1.07779 D23 -1.09280 -0.00009 0.00128 0.00109 0.00237 -1.09043 D24 3.09263 0.00015 0.00965 0.01329 0.02295 3.11559 D25 0.00086 0.00001 0.00014 -0.00022 -0.00007 0.00079 D26 -3.14067 -0.00001 0.00020 -0.00034 -0.00014 -3.14080 D27 3.14144 0.00002 0.00006 -0.00023 -0.00016 3.14128 D28 -0.00008 0.00000 0.00012 -0.00035 -0.00023 -0.00031 D29 0.00028 -0.00001 -0.00012 -0.00027 -0.00038 -0.00010 D30 -3.14148 -0.00001 -0.00004 -0.00026 -0.00030 3.14141 D31 -3.14138 0.00000 -0.00018 -0.00014 -0.00032 3.14149 D32 0.00004 0.00000 -0.00010 -0.00014 -0.00023 -0.00019 D33 -0.00065 -0.00001 0.00004 0.00012 0.00015 -0.00050 D34 3.14125 -0.00001 -0.00001 0.00018 0.00017 3.14142 D35 3.14111 -0.00001 -0.00004 0.00011 0.00007 3.14118 D36 -0.00017 0.00000 -0.00009 0.00018 0.00009 -0.00008 D37 -0.04530 0.00017 0.00771 0.01121 0.01896 -0.02635 D38 2.04015 -0.00021 -0.02139 -0.00461 -0.02619 2.01396 D39 -1.82584 -0.00004 -0.01579 -0.00631 -0.02193 -1.84777 D40 -2.16005 0.00008 -0.00027 0.00255 0.00230 -2.15775 D41 -0.07460 -0.00030 -0.02936 -0.01327 -0.04284 -0.11744 D42 2.34261 -0.00013 -0.02377 -0.01497 -0.03859 2.30402 D43 2.13878 0.00026 -0.00006 0.00228 0.00224 2.14102 D44 -2.05896 -0.00012 -0.02916 -0.01353 -0.04290 -2.10186 D45 0.35825 0.00006 -0.02357 -0.01524 -0.03865 0.31960 D46 0.04578 -0.00016 -0.01085 -0.01215 -0.02301 0.02277 D47 -1.22575 0.00024 -0.04483 -0.02725 -0.07188 -1.29763 D48 1.55362 -0.00013 -0.03175 -0.02556 -0.05743 1.49619 D49 2.15830 -0.00003 -0.00283 -0.00190 -0.00473 2.15358 D50 0.88677 0.00037 -0.03682 -0.01701 -0.05360 0.83318 D51 -2.61704 0.00001 -0.02373 -0.01531 -0.03914 -2.65618 D52 -2.13926 -0.00013 -0.00316 -0.00123 -0.00443 -2.14369 D53 2.87240 0.00027 -0.03715 -0.01634 -0.05330 2.81910 D54 -0.63142 -0.00009 -0.02406 -0.01465 -0.03885 -0.67026 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.096219 0.001800 NO RMS Displacement 0.014098 0.001200 NO Predicted change in Energy=-2.048572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059156 -0.498377 -0.078084 2 6 0 -0.649254 -0.462691 0.119930 3 6 0 0.050221 0.711966 0.198195 4 6 0 -0.719756 1.897855 0.068096 5 6 0 -2.097600 1.862234 -0.125519 6 6 0 -2.812711 0.638175 -0.204230 7 6 0 -2.104867 -2.019712 -0.054144 8 6 0 -0.541908 -1.980536 0.167273 9 1 0 1.123752 0.757647 0.348425 10 1 0 -0.208821 2.858078 0.122690 11 1 0 -2.651966 2.794957 -0.220440 12 1 0 -3.887186 0.627402 -0.355361 13 1 0 -2.734509 -2.367706 0.784482 14 1 0 -0.164488 -2.311815 1.148956 15 1 0 0.089412 -2.352337 -0.657950 16 1 0 -2.469280 -2.402111 -1.024596 17 16 0 -1.294698 -4.245832 0.127981 18 8 0 -1.958839 -4.687878 1.298496 19 8 0 -1.350839 -4.614535 -1.240249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424186 0.000000 3 C 2.447597 1.369383 0.000000 4 C 2.749052 2.362167 1.419903 0.000000 5 C 2.361401 2.750133 2.457853 1.391836 0.000000 6 C 1.369492 2.448986 2.892018 2.457928 1.419824 7 C 1.522209 2.138556 3.488573 4.157018 3.882609 8 C 2.135190 1.522373 2.757017 3.883733 4.156055 9 H 3.448248 2.164483 1.084954 2.185676 3.438291 10 H 3.837947 3.349850 2.163007 1.089065 2.149604 11 H 3.349290 3.839138 3.437430 2.149763 1.089176 12 H 2.164706 3.449407 3.977027 3.438892 2.186379 13 H 2.166681 2.901550 4.193188 4.771524 4.373345 14 H 2.895505 2.170980 3.176995 4.381541 4.773248 15 H 2.896507 2.172898 3.181897 4.387029 4.777982 16 H 2.165246 2.895476 4.188147 4.769121 4.373914 17 S 3.830180 3.837814 5.137460 6.170821 6.165824 18 O 4.411004 4.577798 5.865603 6.813302 6.704554 19 O 4.335330 4.424942 5.692424 6.672424 6.614288 6 7 8 9 10 6 C 0.000000 7 C 2.754620 0.000000 8 C 3.486002 1.579050 0.000000 9 H 3.976863 4.277823 3.210123 0.000000 10 H 3.437308 5.236324 4.850270 2.497702 0.000000 11 H 2.162825 4.848506 5.235266 4.327850 2.467930 12 H 1.085105 3.205402 4.273800 5.061796 4.328373 13 H 3.165278 1.104917 2.310486 4.984391 5.841736 14 H 4.188871 2.301705 1.102675 3.423743 5.270956 15 H 4.191818 2.300018 1.103537 3.428505 5.277003 16 H 3.167694 1.104900 2.305003 4.977865 5.839137 17 S 5.125256 2.375953 2.387426 5.561682 7.186424 18 O 5.599476 2.995008 3.258383 6.329198 7.834956 19 O 5.549897 2.951018 3.094097 6.124363 7.681259 11 12 13 14 15 11 H 0.000000 12 H 2.498453 0.000000 13 H 5.260206 3.405668 0.000000 14 H 5.843109 4.975987 2.596338 0.000000 15 H 5.848179 4.978326 3.171021 1.825107 0.000000 16 H 5.262087 3.411199 1.828741 3.169314 2.585307 17 S 7.178878 5.541031 2.455892 2.461744 2.473615 18 O 7.666839 5.891177 2.499815 2.981230 3.671208 19 O 7.591674 5.890160 3.326006 3.523953 2.744255 16 17 18 19 16 H 0.000000 17 S 2.471313 0.000000 18 O 3.298794 1.416542 0.000000 19 O 2.488420 1.418149 2.611564 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124438 -0.682104 0.041254 2 6 0 1.185752 0.738028 -0.046906 3 6 0 2.373047 1.418764 -0.093126 4 6 0 3.544883 0.618299 -0.046419 5 6 0 3.484220 -0.769536 0.039855 6 6 0 2.247224 -1.464942 0.086257 7 6 0 -0.397702 -0.696534 0.043270 8 6 0 -0.330150 0.877922 -0.056355 9 1 0 2.438245 2.499686 -0.160072 10 1 0 4.514346 1.113380 -0.079591 11 1 0 4.406817 -1.347468 0.073206 12 1 0 2.216919 -2.547546 0.153351 13 1 0 -0.773509 -1.251749 -0.834993 14 1 0 -0.670964 1.337372 -0.999034 15 1 0 -0.674072 1.449702 0.822610 16 1 0 -0.770231 -1.128415 0.989582 17 16 0 -2.609475 0.168072 -0.032031 18 8 0 -3.085918 -0.393727 -1.241980 19 8 0 -2.954860 0.012040 1.334538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9407664 0.4683577 0.4444873 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 329.2425904585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.019312 0.000045 -0.000027 Ang= -2.21 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) = 0.305732514505E-03 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.000729776 0.000438725 0.000035189 2 6 0.000785296 0.000647716 0.000332369 3 6 0.000511703 -0.000533615 -0.000052526 4 6 -0.000722664 0.000100158 -0.000121848 5 6 0.000731532 0.000126072 0.000089642 6 6 -0.000489194 -0.000532260 -0.000130839 7 6 -0.011979554 0.028330928 -0.002395522 8 6 0.010299369 0.026626990 0.001089898 9 1 -0.000259250 0.000077325 -0.000012762 10 1 0.000061779 0.000012672 0.000016118 11 1 -0.000069766 0.000010886 -0.000008178 12 1 0.000250813 0.000095647 0.000044402 13 1 -0.000021972 0.000136114 0.000080645 14 1 0.000089905 0.000030936 -0.000003127 15 1 -0.000072847 -0.000032807 0.000011140 16 1 -0.000156717 -0.000112454 -0.000145344 17 16 0.001941003 -0.055563389 0.000837912 18 8 -0.000102867 0.000580306 -0.000087838 19 8 -0.000066794 -0.000439949 0.000420669 ------------------------------------------------------------------- Cartesian Forces: Max 0.055563389 RMS 0.009238521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030310018 RMS 0.003993783 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.04D-05 DEPred=-2.05D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4617D+00 5.0905D-01 Trust test= 9.97D-01 RLast= 1.70D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 0 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00201 0.00903 0.01276 0.01603 Eigenvalues --- 0.01676 0.01961 0.02120 0.02128 0.02133 Eigenvalues --- 0.02192 0.02221 0.02292 0.02946 0.04192 Eigenvalues --- 0.04231 0.04500 0.09398 0.11073 0.13994 Eigenvalues --- 0.14992 0.15986 0.16000 0.16000 0.16278 Eigenvalues --- 0.16640 0.20772 0.22000 0.23375 0.24625 Eigenvalues --- 0.27719 0.32874 0.33430 0.33654 0.33750 Eigenvalues --- 0.33804 0.36282 0.37251 0.37387 0.37666 Eigenvalues --- 0.38821 0.39225 0.39831 0.42133 0.45512 Eigenvalues --- 0.47721 0.49865 0.67894 1.377621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-6.86990632D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.88069 -1.07276 -2.47263 1.66469 Iteration 1 RMS(Cart)= 0.00785995 RMS(Int)= 0.00021723 Iteration 2 RMS(Cart)= 0.00008124 RMS(Int)= 0.00020702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020702 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69132 0.00263 0.00303 -0.00048 0.00239 2.69372 R2 2.58797 -0.00017 -0.00152 0.00017 -0.00136 2.58661 R3 2.87656 0.00007 -0.00002 -0.00011 -0.00016 2.87640 R4 2.58776 -0.00019 -0.00156 0.00010 -0.00146 2.58630 R5 2.87687 0.00054 0.00012 0.00001 0.00015 2.87701 R6 2.68323 0.00016 0.00171 0.00003 0.00174 2.68497 R7 2.05027 -0.00026 -0.00037 -0.00031 -0.00068 2.04958 R8 2.63019 -0.00059 -0.00197 0.00003 -0.00193 2.62826 R9 2.05804 0.00004 0.00000 0.00012 0.00012 2.05815 R10 2.68308 0.00013 0.00176 -0.00003 0.00173 2.68480 R11 2.05824 0.00005 -0.00003 0.00015 0.00013 2.05837 R12 2.05055 -0.00026 -0.00033 -0.00032 -0.00065 2.04990 R13 2.08799 0.00003 -0.00143 0.00048 -0.00095 2.08704 R14 2.08796 0.00022 0.00142 -0.00038 0.00104 2.08900 R15 4.48990 0.03031 0.00000 0.00000 0.00000 4.48990 R16 2.08375 0.00002 -0.00019 -0.00005 -0.00024 2.08352 R17 2.08538 -0.00004 -0.00014 -0.00016 -0.00030 2.08508 R18 4.51158 0.02842 0.00000 0.00000 0.00000 4.51158 R19 2.67688 -0.00021 0.00049 -0.00004 0.00046 2.67733 R20 2.67991 -0.00029 -0.00025 -0.00012 -0.00036 2.67955 A1 2.13736 -0.00036 -0.00046 0.00033 -0.00009 2.13727 A2 1.62340 0.00171 0.00052 0.00011 0.00048 1.62389 A3 2.52242 -0.00135 -0.00006 -0.00043 -0.00039 2.52203 A4 2.13544 -0.00049 0.00015 0.00014 0.00031 2.13575 A5 1.61996 0.00200 0.00011 0.00005 0.00005 1.62002 A6 2.52777 -0.00151 -0.00026 -0.00019 -0.00036 2.52741 A7 2.01994 0.00023 -0.00014 -0.00034 -0.00050 2.01944 A8 2.15250 -0.00002 0.00157 0.00004 0.00161 2.15412 A9 2.11074 -0.00020 -0.00143 0.00030 -0.00111 2.10963 A10 2.12727 0.00023 0.00014 0.00016 0.00029 2.12756 A11 2.06847 -0.00017 -0.00146 0.00016 -0.00130 2.06717 A12 2.08745 -0.00006 0.00132 -0.00031 0.00101 2.08846 A13 2.12748 0.00022 0.00023 0.00014 0.00035 2.12783 A14 2.08756 -0.00005 0.00132 -0.00030 0.00103 2.08859 A15 2.06815 -0.00016 -0.00155 0.00016 -0.00138 2.06676 A16 2.01888 0.00017 0.00009 -0.00042 -0.00036 2.01852 A17 2.15249 0.00001 0.00154 0.00006 0.00161 2.15410 A18 2.11181 -0.00018 -0.00163 0.00037 -0.00125 2.11057 A19 1.92178 0.00013 0.00348 -0.00136 0.00216 1.92394 A20 1.91983 0.00038 -0.00253 0.00063 -0.00204 1.91779 A21 2.75810 -0.00146 -0.00080 -0.00004 -0.00072 2.75738 A22 1.94947 0.00002 0.00016 0.00013 0.00030 1.94977 A23 1.41116 0.00060 0.00586 0.00198 0.00786 1.41902 A24 1.42581 0.00040 -0.00603 -0.00113 -0.00728 1.41853 A25 1.92982 0.00009 0.00057 0.00030 0.00091 1.93073 A26 1.93157 0.00025 -0.00119 0.00028 -0.00105 1.93052 A27 2.74732 -0.00080 -0.00062 -0.00009 -0.00057 2.74675 A28 1.94842 -0.00001 0.00144 -0.00041 0.00104 1.94946 A29 1.40759 0.00033 0.01005 -0.00033 0.00969 1.41727 A30 1.41861 0.00016 -0.00909 -0.00009 -0.00929 1.40932 A31 0.67577 -0.00145 0.00115 -0.00001 0.00093 0.67669 A32 1.76792 -0.00019 -0.00963 -0.00183 -0.01263 1.75529 A33 1.72758 0.00087 0.01195 -0.00056 0.01099 1.73856 A34 2.01566 -0.00075 -0.01520 -0.00616 -0.02062 1.99504 A35 1.84944 0.00065 0.01748 0.00444 0.02219 1.87163 A36 2.34275 -0.00009 -0.00453 0.00097 -0.00283 2.33992 D1 0.00031 -0.00003 -0.00210 0.00045 -0.00165 -0.00134 D2 3.13799 -0.00005 -0.00050 0.00140 0.00092 3.13890 D3 -3.13891 0.00000 -0.00352 -0.00010 -0.00364 3.14063 D4 -0.00124 -0.00002 -0.00192 0.00085 -0.00107 -0.00231 D5 0.00041 0.00003 0.00124 -0.00097 0.00027 0.00067 D6 -3.14152 0.00003 0.00081 -0.00027 0.00054 -3.14099 D7 3.13792 -0.00001 0.00369 -0.00002 0.00369 -3.14157 D8 -0.00401 -0.00002 0.00326 0.00068 0.00396 -0.00005 D9 2.06940 -0.00030 -0.00053 -0.00085 -0.00135 2.06805 D10 -2.05799 0.00007 0.00029 -0.00119 -0.00088 -2.05887 D11 0.02614 -0.00012 -0.02864 -0.00299 -0.03157 -0.00543 D12 -1.06875 -0.00026 -0.00260 -0.00166 -0.00424 -1.07299 D13 1.08705 0.00010 -0.00178 -0.00199 -0.00377 1.08327 D14 -3.11200 -0.00008 -0.03071 -0.00380 -0.03447 3.13672 D15 -0.00089 0.00000 0.00142 0.00044 0.00188 0.00099 D16 -3.14135 -0.00001 0.00192 -0.00059 0.00135 -3.14000 D17 -3.13569 0.00002 -0.00133 -0.00120 -0.00258 -3.13826 D18 0.00704 0.00001 -0.00083 -0.00223 -0.00311 0.00393 D19 -2.05806 0.00016 0.00372 -0.00029 0.00330 -2.05476 D20 2.05691 -0.00006 0.00230 -0.00018 0.00206 2.05897 D21 -0.02026 0.00012 0.03567 -0.00058 0.03500 0.01473 D22 1.07779 0.00015 0.00605 0.00110 0.00707 1.08486 D23 -1.09043 -0.00008 0.00463 0.00121 0.00583 -1.08460 D24 3.11559 0.00010 0.03799 0.00081 0.03877 -3.12883 D25 0.00079 0.00001 -0.00011 -0.00077 -0.00090 -0.00011 D26 -3.14080 -0.00001 -0.00050 -0.00025 -0.00076 -3.14156 D27 3.14128 0.00003 -0.00059 0.00023 -0.00038 3.14090 D28 -0.00031 0.00001 -0.00099 0.00076 -0.00024 -0.00055 D29 -0.00010 -0.00001 -0.00065 0.00025 -0.00040 -0.00050 D30 3.14141 -0.00002 -0.00077 0.00063 -0.00013 3.14127 D31 3.14149 0.00001 -0.00025 -0.00028 -0.00054 3.14095 D32 -0.00019 0.00000 -0.00037 0.00009 -0.00028 -0.00047 D33 -0.00050 -0.00002 0.00007 0.00062 0.00071 0.00021 D34 3.14142 -0.00001 0.00049 -0.00006 0.00045 -3.14132 D35 3.14118 -0.00001 0.00019 0.00025 0.00044 -3.14156 D36 -0.00008 0.00000 0.00061 -0.00043 0.00018 0.00010 D37 -0.02635 0.00015 0.03220 0.00230 0.03443 0.00808 D38 2.01396 -0.00025 0.02154 -0.00550 0.01645 2.03040 D39 -1.84777 -0.00003 0.01855 -0.00554 0.01262 -1.83515 D40 -2.15775 0.00007 0.00573 0.00084 0.00654 -2.15121 D41 -0.11744 -0.00033 -0.00493 -0.00696 -0.01144 -0.12889 D42 2.30402 -0.00011 -0.00791 -0.00700 -0.01527 2.28875 D43 2.14102 0.00028 0.00546 0.00089 0.00632 2.14734 D44 -2.10186 -0.00012 -0.00521 -0.00690 -0.01166 -2.11352 D45 0.31960 0.00011 -0.00819 -0.00695 -0.01548 0.30412 D46 0.02277 -0.00012 -0.03583 -0.00025 -0.03605 -0.01328 D47 -1.29763 0.00034 -0.03708 -0.00565 -0.04316 -1.34079 D48 1.49619 -0.00010 -0.03935 -0.00687 -0.04596 1.45023 D49 2.15358 -0.00002 -0.00706 -0.00039 -0.00745 2.14613 D50 0.83318 0.00044 -0.00832 -0.00579 -0.01456 0.81862 D51 -2.65618 0.00000 -0.01059 -0.00701 -0.01737 -2.67355 D52 -2.14369 -0.00015 -0.00576 -0.00072 -0.00645 -2.15014 D53 2.81910 0.00031 -0.00702 -0.00612 -0.01356 2.80554 D54 -0.67026 -0.00013 -0.00928 -0.00734 -0.01637 -0.68663 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.034374 0.001800 NO RMS Displacement 0.007856 0.001200 NO Predicted change in Energy=-2.394752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060006 -0.498596 -0.073764 2 6 0 -0.649069 -0.462305 0.125868 3 6 0 0.050607 0.711642 0.199314 4 6 0 -0.719959 1.897774 0.064915 5 6 0 -2.096742 1.861784 -0.128828 6 6 0 -2.812875 0.637056 -0.204253 7 6 0 -2.106105 -2.019808 -0.048164 8 6 0 -0.541554 -1.980102 0.176761 9 1 0 1.123735 0.759123 0.349257 10 1 0 -0.207855 2.857614 0.116468 11 1 0 -2.651915 2.793767 -0.227019 12 1 0 -3.886922 0.627705 -0.356044 13 1 0 -2.734893 -2.368837 0.790011 14 1 0 -0.168440 -2.310210 1.160341 15 1 0 0.092496 -2.352375 -0.645938 16 1 0 -2.470816 -2.401261 -1.019503 17 16 0 -1.290836 -4.245912 0.109791 18 8 0 -1.944692 -4.679054 1.289680 19 8 0 -1.366651 -4.623223 -1.254941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425453 0.000000 3 C 2.448252 1.368610 0.000000 4 C 2.749099 2.361930 1.420825 0.000000 5 C 2.361308 2.749913 2.457969 1.390814 0.000000 6 C 1.368774 2.449415 2.892743 2.458080 1.420737 7 C 1.522126 2.139874 3.489051 4.157119 3.882442 8 C 2.136193 1.522450 2.756202 3.883588 4.155969 9 H 3.449204 2.164399 1.084592 2.185540 3.437426 10 H 3.838072 3.349122 2.163067 1.089128 2.149358 11 H 3.348655 3.839001 3.438114 2.149530 1.089243 12 H 2.164684 3.450225 3.977386 3.438013 2.186166 13 H 2.167806 2.902863 4.194913 4.773855 4.376032 14 H 2.895339 2.171610 3.178545 4.383065 4.773452 15 H 2.897783 2.172088 3.178743 4.385107 4.776955 16 H 2.164098 2.896582 4.187273 4.766881 4.371131 17 S 3.829843 3.837682 5.136616 6.170315 6.165256 18 O 4.398694 4.562243 5.850617 6.801080 6.694613 19 O 4.346087 4.442387 5.708264 6.684582 6.622423 6 7 8 9 10 6 C 0.000000 7 C 2.753691 0.000000 8 C 3.486199 1.581135 0.000000 9 H 3.977206 4.279284 3.210342 0.000000 10 H 3.438003 5.236383 4.849586 2.496194 0.000000 11 H 2.162829 4.847721 5.235120 4.327516 2.468904 12 H 1.084760 3.205530 4.275047 5.061758 4.327966 13 H 3.167023 1.104415 2.310396 4.986723 5.844260 14 H 4.188261 2.302035 1.102549 3.427591 5.272346 15 H 4.192012 2.302560 1.103377 3.425680 5.274036 16 H 3.164333 1.105450 2.308782 4.978185 5.836710 17 S 5.124315 2.375953 2.387426 5.562182 7.185608 18 O 5.589866 2.981185 3.239094 6.314539 7.822684 19 O 5.555722 2.963254 3.117154 6.143706 7.693276 11 12 13 14 15 11 H 0.000000 12 H 2.496740 0.000000 13 H 5.262482 3.408794 0.000000 14 H 5.843200 4.975729 2.593697 0.000000 15 H 5.847226 4.980028 3.171175 1.825516 0.000000 16 H 5.258245 3.408837 1.828970 3.171899 2.590851 17 S 7.177956 5.541553 2.464024 2.471916 2.463781 18 O 7.657910 5.885775 2.492225 2.963650 3.648313 19 O 7.597386 5.893388 3.337091 3.552369 2.767083 16 17 18 19 16 H 0.000000 17 S 2.463818 0.000000 18 O 3.285951 1.416784 0.000000 19 O 2.492334 1.417958 2.610046 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124084 -0.683036 0.029639 2 6 0 1.186145 0.739024 -0.046575 3 6 0 2.372886 1.419999 -0.078417 4 6 0 3.544937 0.618206 -0.031863 5 6 0 3.483785 -0.769327 0.041462 6 6 0 2.245974 -1.465900 0.074694 7 6 0 -0.397966 -0.697784 0.025772 8 6 0 -0.329737 0.879423 -0.062274 9 1 0 2.439989 2.501042 -0.134832 10 1 0 4.514141 1.114516 -0.054671 11 1 0 4.405619 -1.348588 0.075051 12 1 0 2.216997 -2.548746 0.132227 13 1 0 -0.772408 -1.243925 -0.858115 14 1 0 -0.667011 1.343532 -1.003795 15 1 0 -0.676490 1.445875 0.818825 16 1 0 -0.772036 -1.138922 0.967838 17 16 0 -2.609098 0.170369 -0.022798 18 8 0 -3.073311 -0.369185 -1.247814 19 8 0 -2.967175 -0.017603 1.336266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9389782 0.4683805 0.4446218 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 329.2297319435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005982 0.000471 -0.000018 Ang= -0.69 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) = 0.257464605966E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.000026790 0.000107297 0.000165221 2 6 0.000065465 0.000096938 0.000184037 3 6 0.000240049 -0.000037514 0.000012256 4 6 -0.000119059 -0.000017832 -0.000046848 5 6 0.000136897 -0.000024252 0.000010594 6 6 -0.000275673 -0.000054921 -0.000063461 7 6 -0.011022902 0.028477674 -0.002431063 8 6 0.009271612 0.026678774 0.000900680 9 1 -0.000096934 0.000010759 0.000015675 10 1 0.000010212 0.000024316 0.000006815 11 1 -0.000014639 0.000028843 -0.000003434 12 1 0.000097853 0.000011252 0.000008372 13 1 -0.000080383 0.000074508 0.000207344 14 1 0.000001146 -0.000107858 -0.000036378 15 1 0.000000903 0.000058291 0.000012157 16 1 -0.000014706 -0.000034549 0.000094769 17 16 0.001916621 -0.055536964 0.000702579 18 8 -0.000078281 0.000453899 0.000048700 19 8 -0.000011393 -0.000208663 0.000211983 ------------------------------------------------------------------- Cartesian Forces: Max 0.055536964 RMS 0.009201560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030144448 RMS 0.003951870 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -4.83D-05 DEPred=-2.39D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4617D+00 3.7284D-01 Trust test= 2.02D+00 RLast= 1.24D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 1 ITU= 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00174 0.00955 0.01288 0.01577 Eigenvalues --- 0.01675 0.01903 0.02105 0.02127 0.02134 Eigenvalues --- 0.02192 0.02223 0.02300 0.02957 0.04220 Eigenvalues --- 0.04255 0.04401 0.06489 0.10672 0.13356 Eigenvalues --- 0.14956 0.15984 0.16000 0.16000 0.16068 Eigenvalues --- 0.16834 0.20212 0.22000 0.23351 0.24634 Eigenvalues --- 0.27941 0.32871 0.33378 0.33654 0.33701 Eigenvalues --- 0.33804 0.35283 0.37251 0.37259 0.37783 Eigenvalues --- 0.38447 0.39143 0.39844 0.42135 0.45457 Eigenvalues --- 0.47719 0.49725 0.67153 1.007671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.96295333D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69758 -3.71295 1.49094 1.82725 -1.30283 Iteration 1 RMS(Cart)= 0.00697328 RMS(Int)= 0.00014635 Iteration 2 RMS(Cart)= 0.00006185 RMS(Int)= 0.00013796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013796 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69372 0.00140 0.00142 -0.00032 0.00119 2.69491 R2 2.58661 0.00010 -0.00095 0.00042 -0.00053 2.58608 R3 2.87640 -0.00011 -0.00019 0.00042 0.00024 2.87664 R4 2.58630 0.00012 -0.00111 0.00053 -0.00059 2.58571 R5 2.87701 0.00036 -0.00009 0.00019 0.00010 2.87711 R6 2.68497 -0.00002 0.00147 -0.00052 0.00095 2.68592 R7 2.04958 -0.00009 -0.00094 0.00028 -0.00066 2.04892 R8 2.62826 -0.00020 -0.00157 0.00062 -0.00094 2.62731 R9 2.05815 0.00003 0.00026 -0.00006 0.00020 2.05835 R10 2.68480 -0.00005 0.00142 -0.00048 0.00094 2.68575 R11 2.05837 0.00003 0.00030 -0.00007 0.00024 2.05861 R12 2.04990 -0.00010 -0.00093 0.00026 -0.00066 2.04924 R13 2.08704 0.00018 -0.00021 0.00064 0.00043 2.08747 R14 2.08900 -0.00007 0.00039 -0.00046 -0.00007 2.08892 R15 4.48990 0.03014 0.00000 0.00000 0.00000 4.48990 R16 2.08352 0.00000 -0.00033 0.00019 -0.00014 2.08337 R17 2.08508 -0.00003 -0.00046 0.00020 -0.00025 2.08483 R18 4.51158 0.02813 0.00000 0.00000 0.00000 4.51158 R19 2.67733 -0.00006 0.00049 0.00003 0.00052 2.67786 R20 2.67955 -0.00015 -0.00018 -0.00051 -0.00069 2.67886 A1 2.13727 -0.00020 0.00024 0.00001 0.00025 2.13751 A2 1.62389 0.00129 0.00059 -0.00012 0.00049 1.62438 A3 2.52203 -0.00109 -0.00083 0.00011 -0.00074 2.52129 A4 2.13575 -0.00041 0.00052 -0.00018 0.00033 2.13608 A5 1.62002 0.00168 -0.00009 0.00000 -0.00009 1.61993 A6 2.52741 -0.00127 -0.00041 0.00018 -0.00024 2.52717 A7 2.01944 0.00025 -0.00086 0.00018 -0.00068 2.01876 A8 2.15412 -0.00011 0.00138 -0.00035 0.00103 2.15514 A9 2.10963 -0.00014 -0.00052 0.00017 -0.00035 2.10928 A10 2.12756 0.00011 0.00041 -0.00006 0.00036 2.12792 A11 2.06717 -0.00005 -0.00086 0.00022 -0.00065 2.06652 A12 2.08846 -0.00006 0.00045 -0.00016 0.00028 2.08874 A13 2.12783 0.00008 0.00048 -0.00006 0.00042 2.12826 A14 2.08859 -0.00004 0.00046 -0.00020 0.00026 2.08885 A15 2.06676 -0.00004 -0.00094 0.00026 -0.00068 2.06608 A16 2.01852 0.00017 -0.00079 0.00011 -0.00068 2.01783 A17 2.15410 -0.00008 0.00139 -0.00040 0.00099 2.15509 A18 2.11057 -0.00010 -0.00060 0.00029 -0.00031 2.11026 A19 1.92394 0.00000 -0.00033 -0.00007 -0.00044 1.92350 A20 1.91779 0.00023 -0.00059 0.00040 -0.00013 1.91766 A21 2.75738 -0.00070 -0.00095 0.00011 -0.00102 2.75637 A22 1.94977 0.00002 0.00049 0.00017 0.00067 1.95045 A23 1.41902 0.00035 0.00786 0.00041 0.00824 1.42726 A24 1.41853 0.00013 -0.00601 -0.00098 -0.00693 1.41160 A25 1.93073 0.00009 0.00091 0.00057 0.00144 1.93217 A26 1.93052 -0.00002 -0.00060 -0.00062 -0.00113 1.92939 A27 2.74675 -0.00006 -0.00038 0.00016 -0.00040 2.74635 A28 1.94946 -0.00002 0.00043 -0.00019 0.00025 1.94971 A29 1.41727 -0.00007 0.00587 -0.00005 0.00583 1.42310 A30 1.40932 0.00006 -0.00613 0.00001 -0.00606 1.40327 A31 0.67669 -0.00221 0.00066 -0.00016 0.00055 0.67725 A32 1.75529 0.00018 -0.02136 -0.00320 -0.02385 1.73144 A33 1.73856 0.00077 0.01144 -0.00288 0.00880 1.74737 A34 1.99504 -0.00065 -0.01564 -0.00554 -0.02179 1.97324 A35 1.87163 0.00034 0.01279 0.00265 0.01519 1.88682 A36 2.33992 0.00001 -0.00045 -0.00010 -0.00115 2.33877 D1 -0.00134 0.00000 -0.00063 0.00048 -0.00013 -0.00147 D2 3.13890 -0.00002 0.00249 0.00030 0.00280 -3.14148 D3 3.14063 0.00003 -0.00271 0.00078 -0.00189 3.13874 D4 -0.00231 0.00001 0.00041 0.00060 0.00104 -0.00127 D5 0.00067 0.00002 -0.00077 0.00089 0.00012 0.00079 D6 -3.14099 0.00001 0.00002 -0.00032 -0.00030 -3.14129 D7 -3.14157 -0.00003 0.00281 0.00037 0.00315 -3.13843 D8 -0.00005 -0.00004 0.00359 -0.00085 0.00273 0.00268 D9 2.06805 -0.00019 -0.00216 -0.00247 -0.00465 2.06340 D10 -2.05887 -0.00001 -0.00215 -0.00204 -0.00419 -2.06306 D11 -0.00543 -0.00009 -0.02426 -0.00376 -0.02804 -0.03347 D12 -1.07299 -0.00015 -0.00518 -0.00202 -0.00721 -1.08020 D13 1.08327 0.00003 -0.00518 -0.00159 -0.00675 1.07652 D14 3.13672 -0.00005 -0.02728 -0.00331 -0.03060 3.10612 D15 0.00099 -0.00003 0.00165 -0.00159 0.00005 0.00104 D16 -3.14000 -0.00003 0.00037 -0.00020 0.00016 -3.13985 D17 -3.13826 0.00001 -0.00376 -0.00127 -0.00504 3.13989 D18 0.00393 0.00001 -0.00505 0.00012 -0.00493 -0.00100 D19 -2.05476 0.00008 0.00162 -0.00059 0.00109 -2.05367 D20 2.05897 0.00006 0.00085 -0.00032 0.00055 2.05952 D21 0.01473 0.00004 0.02175 0.00118 0.02297 0.03771 D22 1.08486 0.00005 0.00620 -0.00086 0.00539 1.09025 D23 -1.08460 0.00003 0.00543 -0.00058 0.00485 -1.07975 D24 -3.12883 0.00001 0.02633 0.00091 0.02727 -3.10156 D25 -0.00011 0.00002 -0.00135 0.00138 0.00003 -0.00008 D26 -3.14156 0.00001 -0.00078 0.00068 -0.00009 3.14154 D27 3.14090 0.00002 -0.00010 0.00002 -0.00007 3.14083 D28 -0.00055 0.00001 0.00048 -0.00067 -0.00019 -0.00074 D29 -0.00050 0.00000 0.00000 -0.00004 -0.00003 -0.00053 D30 3.14127 -0.00001 0.00050 -0.00057 -0.00006 3.14121 D31 3.14095 0.00002 -0.00058 0.00066 0.00009 3.14103 D32 -0.00047 0.00000 -0.00008 0.00014 0.00006 -0.00041 D33 0.00021 -0.00002 0.00106 -0.00109 -0.00004 0.00017 D34 -3.14132 -0.00001 0.00029 0.00009 0.00037 -3.14095 D35 -3.14156 -0.00001 0.00056 -0.00057 -0.00001 -3.14157 D36 0.00010 0.00000 -0.00020 0.00061 0.00040 0.00050 D37 0.00808 0.00008 0.02520 0.00336 0.02856 0.03664 D38 2.03040 -0.00035 0.02517 -0.00155 0.02337 2.05378 D39 -1.83515 0.00011 0.01949 -0.00452 0.01522 -1.81992 D40 -2.15121 0.00008 0.00541 0.00224 0.00764 -2.14357 D41 -0.12889 -0.00035 0.00539 -0.00267 0.00245 -0.12644 D42 2.28875 0.00011 -0.00029 -0.00564 -0.00570 2.28305 D43 2.14734 0.00017 0.00535 0.00193 0.00729 2.15463 D44 -2.11352 -0.00026 0.00532 -0.00297 0.00210 -2.11142 D45 0.30412 0.00020 -0.00036 -0.00594 -0.00605 0.29807 D46 -0.01328 -0.00005 -0.02355 -0.00187 -0.02545 -0.03873 D47 -1.34079 0.00043 -0.01047 -0.00378 -0.01403 -1.35482 D48 1.45023 -0.00020 -0.01985 -0.01012 -0.03013 1.42010 D49 2.14613 -0.00005 -0.00532 -0.00011 -0.00543 2.14069 D50 0.81862 0.00043 0.00776 -0.00203 0.00599 0.82461 D51 -2.67355 -0.00020 -0.00161 -0.00837 -0.01011 -2.68365 D52 -2.15014 -0.00007 -0.00484 -0.00029 -0.00517 -2.15531 D53 2.80554 0.00041 0.00824 -0.00221 0.00625 2.81179 D54 -0.68663 -0.00022 -0.00114 -0.00855 -0.00984 -0.69647 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.036676 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-9.655236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059929 -0.499767 -0.069389 2 6 0 -0.648502 -0.462438 0.131093 3 6 0 0.051040 0.711429 0.201221 4 6 0 -0.720452 1.897061 0.062465 5 6 0 -2.096623 1.860111 -0.131858 6 6 0 -2.813161 0.634837 -0.203877 7 6 0 -2.105974 -2.021076 -0.041847 8 6 0 -0.540118 -1.980206 0.182531 9 1 0 1.123705 0.760417 0.351467 10 1 0 -0.208317 2.857141 0.111367 11 1 0 -2.652291 2.791592 -0.233344 12 1 0 -3.886730 0.625512 -0.356544 13 1 0 -2.731577 -2.368724 0.799577 14 1 0 -0.168518 -2.311336 1.166257 15 1 0 0.095161 -2.351105 -0.639662 16 1 0 -2.474191 -2.403500 -1.011434 17 16 0 -1.285395 -4.246632 0.094909 18 8 0 -1.946493 -4.659646 1.278307 19 8 0 -1.374128 -4.628884 -1.267288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426082 0.000000 3 C 2.448758 1.368298 0.000000 4 C 2.748885 2.361593 1.421329 0.000000 5 C 2.360990 2.749623 2.458225 1.390314 0.000000 6 C 1.368493 2.449890 2.893720 2.458369 1.421235 7 C 1.522255 2.140908 3.489753 4.157205 3.882242 8 C 2.136583 1.522503 2.755851 3.883315 4.155669 9 H 3.449740 2.164406 1.084243 2.185497 3.437069 10 H 3.837965 3.348694 2.163197 1.089233 2.149170 11 H 3.348256 3.838839 3.438593 2.149346 1.089368 12 H 2.164697 3.450730 3.978003 3.437691 2.186138 13 H 2.167767 2.901723 4.193844 4.773351 4.376503 14 H 2.895865 2.172642 3.180661 4.385612 4.775317 15 H 2.897770 2.171212 3.176183 4.382364 4.774528 16 H 2.164085 2.899351 4.189285 4.766937 4.369736 17 S 3.829608 3.837587 5.136120 6.169699 6.164562 18 O 4.374213 4.540643 5.830840 6.780254 6.672205 19 O 4.353722 4.454355 5.718965 6.692047 6.627085 6 7 8 9 10 6 C 0.000000 7 C 2.753224 0.000000 8 C 3.486328 1.582378 0.000000 9 H 3.977825 4.280447 3.210586 0.000000 10 H 3.438493 5.236562 4.849236 2.495633 0.000000 11 H 2.162947 4.847361 5.234910 4.327334 2.469035 12 H 1.084409 3.205394 4.275532 5.062008 4.327798 13 H 3.167799 1.104641 2.309584 4.985531 5.843812 14 H 4.189431 2.301630 1.102474 3.430653 5.275180 15 H 4.190954 2.304625 1.103244 3.423712 5.270860 16 H 3.162047 1.105410 2.312006 4.981237 5.836884 17 S 5.123679 2.375953 2.387426 5.562384 7.184982 18 O 5.565925 2.954706 3.218386 6.297795 7.802890 19 O 5.559534 2.972872 3.132578 6.156630 7.700674 11 12 13 14 15 11 H 0.000000 12 H 2.496181 0.000000 13 H 5.263276 3.411223 0.000000 14 H 5.845330 4.976856 2.589791 0.000000 15 H 5.844734 4.979543 3.172091 1.825500 0.000000 16 H 5.256056 3.405739 1.829540 3.172848 2.596638 17 S 7.177239 5.541529 2.472759 2.478018 2.457347 18 O 7.635717 5.862606 2.468575 2.947594 3.629920 19 O 7.600408 5.895023 3.350063 3.570248 2.782266 16 17 18 19 16 H 0.000000 17 S 2.456495 0.000000 18 O 3.257541 1.417062 0.000000 19 O 2.495583 1.417593 2.609330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122074 -0.682785 0.023292 2 6 0 1.185604 0.739980 -0.050277 3 6 0 2.372491 1.420398 -0.074133 4 6 0 3.543824 0.616998 -0.022101 5 6 0 3.481314 -0.770115 0.048492 6 6 0 2.242711 -1.466642 0.073440 7 6 0 -0.400082 -0.697039 0.013470 8 6 0 -0.330170 0.881584 -0.070093 9 1 0 2.441411 2.501095 -0.128231 10 1 0 4.513438 1.112986 -0.038576 11 1 0 4.402492 -1.350386 0.086401 12 1 0 2.213455 -2.549216 0.129301 13 1 0 -0.770887 -1.237628 -0.875630 14 1 0 -0.665951 1.346457 -1.011685 15 1 0 -0.677751 1.447293 0.810990 16 1 0 -0.777759 -1.143612 0.951481 17 16 0 -2.610018 0.174965 -0.017307 18 8 0 -3.051170 -0.368950 -1.249218 19 8 0 -2.976924 -0.028638 1.336759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9352585 0.4690758 0.4452172 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 329.2973025366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001367 0.000594 -0.000001 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) = 0.237020005386E-03 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.000259904 -0.000134033 0.000128765 2 6 -0.000298780 -0.000228359 0.000057263 3 6 -0.000093561 0.000176776 -0.000019108 4 6 0.000216804 -0.000050449 0.000052391 5 6 -0.000218901 -0.000060996 -0.000002109 6 6 0.000070053 0.000174774 -0.000026425 7 6 -0.010499053 0.028848010 -0.002162223 8 6 0.008669748 0.026618983 0.000923967 9 1 0.000049399 -0.000020119 0.000032914 10 1 -0.000020254 -0.000004767 -0.000005553 11 1 0.000023264 -0.000002886 -0.000004111 12 1 -0.000049822 -0.000027181 -0.000005233 13 1 -0.000069483 0.000009112 0.000115344 14 1 -0.000009602 -0.000127304 -0.000035272 15 1 0.000032868 0.000103561 -0.000029732 16 1 0.000027808 0.000052341 0.000145952 17 16 0.001916906 -0.055307965 0.000772665 18 8 -0.000020580 0.000124427 0.000153582 19 8 0.000013283 -0.000143924 -0.000093077 ------------------------------------------------------------------- Cartesian Forces: Max 0.055307965 RMS 0.009172348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030232849 RMS 0.003942212 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -2.04D-05 DEPred=-9.66D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 2.4617D+00 2.7966D-01 Trust test= 2.12D+00 RLast= 9.32D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 1 ITU= 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00230 0.00867 0.01221 0.01555 Eigenvalues --- 0.01676 0.01886 0.02098 0.02126 0.02134 Eigenvalues --- 0.02194 0.02221 0.02295 0.02953 0.04077 Eigenvalues --- 0.04224 0.04354 0.04950 0.10373 0.12998 Eigenvalues --- 0.14932 0.15504 0.15999 0.16000 0.16003 Eigenvalues --- 0.16675 0.19959 0.22000 0.23247 0.24618 Eigenvalues --- 0.28054 0.32883 0.33424 0.33654 0.33714 Eigenvalues --- 0.33804 0.35444 0.37227 0.37261 0.37698 Eigenvalues --- 0.38610 0.39291 0.39822 0.42138 0.45463 Eigenvalues --- 0.47719 0.49888 0.67417 1.002261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.51412910D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09533 -0.14463 0.29583 -0.42610 0.17956 Iteration 1 RMS(Cart)= 0.00464263 RMS(Int)= 0.00003150 Iteration 2 RMS(Cart)= 0.00002785 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69491 0.00068 0.00025 -0.00016 0.00011 2.69501 R2 2.58608 0.00017 -0.00008 0.00003 -0.00006 2.58602 R3 2.87664 -0.00034 -0.00002 -0.00007 -0.00010 2.87655 R4 2.58571 0.00020 -0.00008 0.00002 -0.00006 2.58565 R5 2.87711 0.00023 0.00012 -0.00019 -0.00006 2.87706 R6 2.68592 -0.00015 0.00013 -0.00007 0.00006 2.68598 R7 2.04892 0.00005 -0.00011 0.00011 0.00000 2.04892 R8 2.62731 -0.00003 -0.00015 0.00006 -0.00010 2.62722 R9 2.05835 -0.00001 0.00001 -0.00002 -0.00001 2.05834 R10 2.68575 -0.00019 0.00012 -0.00005 0.00007 2.68581 R11 2.05861 -0.00001 0.00001 -0.00002 -0.00001 2.05860 R12 2.04924 0.00005 -0.00011 0.00010 -0.00001 2.04923 R13 2.08747 0.00012 0.00006 0.00032 0.00038 2.08784 R14 2.08892 -0.00016 -0.00003 -0.00028 -0.00031 2.08862 R15 4.48990 0.03023 0.00000 0.00000 0.00000 4.48990 R16 2.08337 0.00000 -0.00005 0.00006 0.00001 2.08339 R17 2.08483 0.00001 0.00003 -0.00004 -0.00001 2.08482 R18 4.51158 0.02791 0.00000 0.00000 0.00000 4.51158 R19 2.67786 0.00010 -0.00004 0.00027 0.00023 2.67809 R20 2.67886 0.00013 -0.00020 0.00045 0.00025 2.67911 A1 2.13751 -0.00013 0.00007 -0.00004 0.00003 2.13754 A2 1.62438 0.00100 0.00006 0.00009 0.00016 1.62454 A3 2.52129 -0.00087 -0.00013 -0.00005 -0.00019 2.52111 A4 2.13608 -0.00039 0.00000 -0.00008 -0.00009 2.13599 A5 1.61993 0.00154 0.00013 0.00013 0.00028 1.62021 A6 2.52717 -0.00115 -0.00013 -0.00005 -0.00019 2.52699 A7 2.01876 0.00032 -0.00009 0.00016 0.00008 2.01883 A8 2.15514 -0.00018 0.00018 -0.00012 0.00006 2.15520 A9 2.10928 -0.00014 -0.00009 -0.00004 -0.00013 2.10915 A10 2.12792 0.00001 0.00008 -0.00008 -0.00001 2.12791 A11 2.06652 0.00001 -0.00014 0.00007 -0.00007 2.06645 A12 2.08874 -0.00002 0.00006 0.00002 0.00008 2.08882 A13 2.12826 -0.00004 0.00007 -0.00009 -0.00002 2.12823 A14 2.08885 0.00000 0.00007 0.00001 0.00008 2.08893 A15 2.06608 0.00004 -0.00014 0.00008 -0.00005 2.06603 A16 2.01783 0.00023 -0.00012 0.00014 0.00002 2.01786 A17 2.15509 -0.00014 0.00018 -0.00013 0.00005 2.15515 A18 2.11026 -0.00009 -0.00006 -0.00001 -0.00007 2.11018 A19 1.92350 -0.00001 -0.00002 -0.00073 -0.00073 1.92276 A20 1.91766 0.00007 0.00012 0.00037 0.00050 1.91815 A21 2.75637 -0.00025 -0.00016 -0.00015 -0.00031 2.75606 A22 1.95045 0.00001 0.00012 -0.00003 0.00009 1.95054 A23 1.42726 0.00013 0.00044 0.00012 0.00058 1.42784 A24 1.41160 0.00006 -0.00048 0.00049 0.00002 1.41161 A25 1.93217 0.00003 0.00026 -0.00003 0.00025 1.93242 A26 1.92939 -0.00017 -0.00003 -0.00009 -0.00013 1.92926 A27 2.74635 0.00037 -0.00033 -0.00008 -0.00041 2.74594 A28 1.94971 -0.00001 0.00012 -0.00009 0.00003 1.94975 A29 1.42310 -0.00024 0.00037 -0.00108 -0.00069 1.42241 A30 1.40327 0.00001 -0.00036 0.00138 0.00101 1.40427 A31 0.67725 -0.00267 0.00019 0.00010 0.00032 0.67757 A32 1.73144 0.00065 0.00106 0.00107 0.00221 1.73365 A33 1.74737 0.00069 -0.00137 0.00095 -0.00038 1.74699 A34 1.97324 -0.00038 -0.00320 -0.00298 -0.00618 1.96707 A35 1.88682 0.00012 0.00370 0.00398 0.00771 1.89453 A36 2.33877 -0.00004 -0.00065 0.00023 -0.00042 2.33836 D1 -0.00147 0.00002 -0.00016 0.00062 0.00045 -0.00102 D2 -3.14148 0.00000 0.00024 0.00083 0.00107 -3.14041 D3 3.13874 0.00004 -0.00021 0.00050 0.00028 3.13902 D4 -0.00127 0.00003 0.00019 0.00071 0.00090 -0.00037 D5 0.00079 -0.00001 0.00008 -0.00088 -0.00080 -0.00001 D6 -3.14129 0.00001 0.00006 -0.00024 -0.00018 -3.14147 D7 -3.13843 -0.00006 0.00016 -0.00067 -0.00051 -3.13894 D8 0.00268 -0.00004 0.00013 -0.00003 0.00011 0.00278 D9 2.06340 -0.00009 -0.00086 -0.00043 -0.00129 2.06211 D10 -2.06306 -0.00004 -0.00065 -0.00070 -0.00134 -2.06440 D11 -0.03347 -0.00004 -0.00203 0.00170 -0.00033 -0.03381 D12 -1.08020 -0.00006 -0.00093 -0.00061 -0.00154 -1.08173 D13 1.07652 0.00000 -0.00071 -0.00088 -0.00159 1.07494 D14 3.10612 0.00000 -0.00210 0.00152 -0.00058 3.10554 D15 0.00104 -0.00001 0.00014 0.00013 0.00027 0.00131 D16 -3.13985 -0.00002 0.00010 -0.00056 -0.00046 -3.14031 D17 3.13989 0.00002 -0.00055 -0.00025 -0.00079 3.13909 D18 -0.00100 0.00001 -0.00059 -0.00094 -0.00152 -0.00253 D19 -2.05367 -0.00001 -0.00025 -0.00094 -0.00119 -2.05485 D20 2.05952 0.00010 -0.00057 -0.00075 -0.00131 2.05821 D21 0.03771 -0.00001 0.00121 -0.00457 -0.00336 0.03435 D22 1.09025 -0.00003 0.00033 -0.00062 -0.00029 1.08996 D23 -1.07975 0.00008 0.00002 -0.00043 -0.00041 -1.08016 D24 -3.10156 -0.00004 0.00180 -0.00425 -0.00246 -3.10402 D25 -0.00008 0.00000 -0.00005 -0.00055 -0.00060 -0.00068 D26 3.14154 0.00000 -0.00008 -0.00022 -0.00029 3.14124 D27 3.14083 0.00001 -0.00001 0.00013 0.00012 3.14094 D28 -0.00074 0.00001 -0.00004 0.00045 0.00042 -0.00032 D29 -0.00053 0.00001 -0.00002 0.00026 0.00024 -0.00030 D30 3.14121 0.00000 -0.00002 0.00042 0.00040 -3.14158 D31 3.14103 0.00001 0.00000 -0.00007 -0.00007 3.14096 D32 -0.00041 0.00000 0.00000 0.00009 0.00009 -0.00032 D33 0.00017 0.00000 0.00001 0.00046 0.00047 0.00063 D34 -3.14095 -0.00002 0.00003 -0.00017 -0.00013 -3.14108 D35 -3.14157 0.00000 0.00001 0.00030 0.00031 -3.14127 D36 0.00050 -0.00001 0.00003 -0.00032 -0.00029 0.00020 D37 0.03664 0.00000 0.00195 -0.00252 -0.00056 0.03609 D38 2.05378 -0.00036 -0.00483 -0.00886 -0.01372 2.04006 D39 -1.81992 0.00019 -0.00568 -0.00771 -0.01336 -1.83328 D40 -2.14357 0.00002 0.00089 -0.00039 0.00051 -2.14306 D41 -0.12644 -0.00034 -0.00589 -0.00673 -0.01266 -0.13909 D42 2.28305 0.00021 -0.00674 -0.00558 -0.01229 2.27076 D43 2.15463 0.00006 0.00077 -0.00022 0.00056 2.15519 D44 -2.11142 -0.00031 -0.00601 -0.00656 -0.01261 -2.12403 D45 0.29807 0.00025 -0.00686 -0.00541 -0.01224 0.28582 D46 -0.03873 0.00001 -0.00148 0.00412 0.00265 -0.03609 D47 -1.35482 0.00037 -0.00812 -0.00201 -0.01008 -1.36490 D48 1.42010 -0.00024 -0.00839 0.00062 -0.00778 1.41232 D49 2.14069 -0.00003 -0.00003 0.00089 0.00085 2.14154 D50 0.82461 0.00033 -0.00667 -0.00524 -0.01187 0.81273 D51 -2.68365 -0.00028 -0.00694 -0.00261 -0.00958 -2.69324 D52 -2.15531 0.00002 0.00008 0.00074 0.00082 -2.15449 D53 2.81179 0.00038 -0.00656 -0.00538 -0.01191 2.79988 D54 -0.69647 -0.00023 -0.00683 -0.00276 -0.00961 -0.70609 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.029545 0.001800 NO RMS Displacement 0.004644 0.001200 NO Predicted change in Energy=-2.549164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059744 -0.499704 -0.071009 2 6 0 -0.648582 -0.462408 0.131732 3 6 0 0.050652 0.711496 0.203660 4 6 0 -0.720779 1.897187 0.064743 5 6 0 -2.096533 1.860227 -0.132151 6 6 0 -2.812772 0.634877 -0.206515 7 6 0 -2.106040 -2.020966 -0.044076 8 6 0 -0.539636 -1.980159 0.181555 9 1 0 1.123010 0.760628 0.356041 10 1 0 -0.208773 2.857243 0.115338 11 1 0 -2.652176 2.791674 -0.234052 12 1 0 -3.886069 0.625602 -0.361057 13 1 0 -2.732205 -2.368134 0.797388 14 1 0 -0.168288 -2.312482 1.164980 15 1 0 0.096008 -2.349791 -0.640922 16 1 0 -2.473973 -2.403408 -1.013579 17 16 0 -1.285267 -4.246432 0.092975 18 8 0 -1.931563 -4.656657 1.285632 19 8 0 -1.389762 -4.634011 -1.266733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426139 0.000000 3 C 2.448718 1.368266 0.000000 4 C 2.748880 2.361649 1.421361 0.000000 5 C 2.361010 2.749696 2.458202 1.390263 0.000000 6 C 1.368462 2.449931 2.893668 2.458341 1.421271 7 C 1.522204 2.141073 3.489849 4.157248 3.882204 8 C 2.136882 1.522472 2.755710 3.883332 4.155828 9 H 3.449744 2.164410 1.084244 2.185447 3.436991 10 H 3.837957 3.348699 2.163177 1.089228 2.149169 11 H 3.348242 3.838910 3.438606 2.149344 1.089365 12 H 2.164695 3.450786 3.977947 3.437629 2.186124 13 H 2.167337 2.901099 4.192962 4.772375 4.375747 14 H 2.896798 2.172800 3.180647 4.386009 4.776210 15 H 2.897393 2.171088 3.175981 4.382000 4.773922 16 H 2.164281 2.900220 4.190231 4.767765 4.370122 17 S 3.829448 3.837409 5.135950 6.169562 6.164424 18 O 4.374604 4.535334 5.823822 6.775650 6.671364 19 O 4.355586 4.461763 5.728115 6.699023 6.630379 6 7 8 9 10 6 C 0.000000 7 C 2.753063 0.000000 8 C 3.486569 1.583097 0.000000 9 H 3.977771 4.280668 3.210413 0.000000 10 H 3.438504 5.236598 4.849156 2.495472 0.000000 11 H 2.162943 4.847252 5.235069 4.327284 2.469127 12 H 1.084406 3.205199 4.275867 5.061949 4.327780 13 H 3.167395 1.104840 2.310225 4.984639 5.842728 14 H 4.190611 2.302538 1.102480 3.430137 5.275362 15 H 4.190221 2.305074 1.103240 3.423941 5.270486 16 H 3.161853 1.105248 2.312822 4.982497 5.837811 17 S 5.123489 2.375953 2.387426 5.562342 7.184813 18 O 5.568067 2.957268 3.212490 6.288206 7.797197 19 O 5.559694 2.972533 3.140571 6.168432 7.708680 11 12 13 14 15 11 H 0.000000 12 H 2.496095 0.000000 13 H 5.262498 3.411136 0.000000 14 H 5.846315 4.978255 2.590732 0.000000 15 H 5.844033 4.978777 3.172990 1.825521 0.000000 16 H 5.256263 3.405099 1.829626 3.173417 2.597412 17 S 7.177069 5.541392 2.473425 2.477296 2.458408 18 O 7.635860 5.868044 2.473206 2.935788 3.625505 19 O 7.602691 5.891971 3.346184 3.576972 2.795857 16 17 18 19 16 H 0.000000 17 S 2.456466 0.000000 18 O 3.264615 1.417185 0.000000 19 O 2.493028 1.417725 2.609335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122290 -0.682926 0.018150 2 6 0 1.185703 0.740488 -0.043047 3 6 0 2.372574 1.421035 -0.061624 4 6 0 3.543996 0.617231 -0.017597 5 6 0 3.481566 -0.770380 0.041316 6 6 0 2.242948 -1.467111 0.061358 7 6 0 -0.399815 -0.697447 0.008635 8 6 0 -0.330026 0.882627 -0.059868 9 1 0 2.441567 2.502139 -0.106751 10 1 0 4.513545 1.113440 -0.030584 11 1 0 4.402736 -1.350992 0.073746 12 1 0 2.213808 -2.550123 0.107968 13 1 0 -0.770057 -1.229440 -0.886114 14 1 0 -0.666942 1.356890 -0.996364 15 1 0 -0.676425 1.439538 0.827260 16 1 0 -0.777565 -1.153371 0.941915 17 16 0 -2.609692 0.174962 -0.013631 18 8 0 -3.047747 -0.340667 -1.258880 19 8 0 -2.982380 -0.057905 1.334264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9350861 0.4689098 0.4452114 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 329.2784566866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006377 0.000161 -0.000018 Ang= -0.73 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) = 0.233129998605E-03 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.000322190 -0.000163527 0.000113281 2 6 -0.000327987 -0.000245624 -0.000012352 3 6 -0.000089269 0.000205462 0.000050692 4 6 0.000247007 -0.000059732 0.000024865 5 6 -0.000244223 -0.000072727 -0.000033406 6 6 0.000060913 0.000202950 0.000043059 7 6 -0.010250287 0.028841225 -0.001982962 8 6 0.008358242 0.026616763 0.000864852 9 1 0.000055320 -0.000027420 0.000012187 10 1 -0.000023691 0.000000511 -0.000000587 11 1 0.000024526 0.000000893 0.000001038 12 1 -0.000049971 -0.000031444 -0.000017519 13 1 0.000023578 -0.000026753 0.000036377 14 1 -0.000047424 -0.000113722 -0.000037167 15 1 -0.000007712 0.000084098 -0.000002048 16 1 0.000046846 0.000043572 0.000098658 17 16 0.001862511 -0.055362650 0.000710553 18 8 0.000010019 0.000166248 0.000083270 19 8 0.000029412 -0.000058122 0.000047208 ------------------------------------------------------------------- Cartesian Forces: Max 0.055362650 RMS 0.009166593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030122408 RMS 0.003930085 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -3.89D-06 DEPred=-2.55D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 2.4617D+00 1.2617D-01 Trust test= 1.53D+00 RLast= 4.21D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 0 ITU= 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00195 0.00817 0.00970 0.01552 Eigenvalues --- 0.01677 0.01777 0.02079 0.02126 0.02134 Eigenvalues --- 0.02206 0.02218 0.02269 0.02936 0.03066 Eigenvalues --- 0.04222 0.04326 0.04683 0.09705 0.12718 Eigenvalues --- 0.14282 0.14967 0.15988 0.16000 0.16000 Eigenvalues --- 0.16863 0.19991 0.22000 0.23265 0.24615 Eigenvalues --- 0.27459 0.32790 0.33377 0.33654 0.33680 Eigenvalues --- 0.33804 0.35585 0.37227 0.37358 0.37642 Eigenvalues --- 0.38598 0.38961 0.39942 0.42137 0.45515 Eigenvalues --- 0.47719 0.50401 0.67751 1.222101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.55167784D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66031 -0.91290 -1.55772 1.10909 -0.29877 Iteration 1 RMS(Cart)= 0.01067928 RMS(Int)= 0.00014616 Iteration 2 RMS(Cart)= 0.00013823 RMS(Int)= 0.00004809 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004809 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69501 0.00043 -0.00079 0.00008 -0.00067 2.69435 R2 2.58602 0.00018 0.00052 -0.00016 0.00037 2.58639 R3 2.87655 -0.00034 0.00013 -0.00003 0.00010 2.87665 R4 2.58565 0.00022 0.00058 -0.00018 0.00040 2.58605 R5 2.87706 0.00020 -0.00001 -0.00018 -0.00020 2.87685 R6 2.68598 -0.00015 -0.00054 0.00005 -0.00050 2.68549 R7 2.04892 0.00006 0.00015 0.00008 0.00023 2.04916 R8 2.62722 0.00000 0.00064 -0.00012 0.00052 2.62773 R9 2.05834 -0.00001 -0.00001 -0.00006 -0.00007 2.05827 R10 2.68581 -0.00019 -0.00053 0.00005 -0.00048 2.68533 R11 2.05860 -0.00001 0.00001 -0.00009 -0.00007 2.05853 R12 2.04923 0.00005 0.00012 0.00008 0.00020 2.04943 R13 2.08784 0.00002 0.00151 -0.00037 0.00114 2.08899 R14 2.08862 -0.00012 -0.00122 0.00016 -0.00106 2.08756 R15 4.48990 0.03012 0.00000 0.00000 0.00000 4.48990 R16 2.08339 -0.00001 0.00018 0.00003 0.00022 2.08361 R17 2.08482 -0.00003 0.00006 -0.00014 -0.00007 2.08475 R18 4.51158 0.02784 0.00000 0.00000 0.00000 4.51158 R19 2.67809 0.00002 0.00036 -0.00007 0.00030 2.67839 R20 2.67911 -0.00003 0.00008 -0.00021 -0.00014 2.67898 A1 2.13754 -0.00010 0.00025 -0.00015 0.00009 2.13763 A2 1.62454 0.00087 0.00009 -0.00011 0.00006 1.62459 A3 2.52111 -0.00077 -0.00035 0.00025 -0.00015 2.52096 A4 2.13599 -0.00034 -0.00023 0.00006 -0.00018 2.13581 A5 1.62021 0.00139 0.00036 -0.00023 0.00020 1.62040 A6 2.52699 -0.00105 -0.00014 0.00017 -0.00001 2.52697 A7 2.01883 0.00029 0.00014 0.00006 0.00021 2.01904 A8 2.15520 -0.00017 -0.00042 0.00005 -0.00037 2.15483 A9 2.10915 -0.00011 0.00028 -0.00011 0.00017 2.10932 A10 2.12791 -0.00001 -0.00003 -0.00006 -0.00009 2.12783 A11 2.06645 0.00003 0.00036 -0.00010 0.00027 2.06671 A12 2.08882 -0.00002 -0.00034 0.00016 -0.00018 2.08864 A13 2.12823 -0.00005 -0.00007 -0.00004 -0.00011 2.12812 A14 2.08893 0.00000 -0.00037 0.00017 -0.00019 2.08873 A15 2.06603 0.00005 0.00044 -0.00013 0.00031 2.06633 A16 2.01786 0.00021 -0.00007 0.00014 0.00009 2.01794 A17 2.15515 -0.00014 -0.00045 0.00007 -0.00039 2.15476 A18 2.11018 -0.00007 0.00052 -0.00021 0.00030 2.11048 A19 1.92276 0.00001 -0.00239 0.00005 -0.00235 1.92041 A20 1.91815 0.00001 0.00169 0.00005 0.00179 1.91994 A21 2.75606 0.00001 -0.00038 0.00022 -0.00011 2.75595 A22 1.95054 0.00001 0.00030 -0.00007 0.00021 1.95075 A23 1.42784 -0.00003 0.00141 -0.00107 0.00034 1.42818 A24 1.41161 -0.00001 -0.00040 0.00078 0.00041 1.41203 A25 1.93242 -0.00003 0.00082 -0.00020 0.00061 1.93303 A26 1.92926 -0.00019 -0.00041 0.00007 -0.00030 1.92896 A27 2.74594 0.00064 -0.00044 0.00043 0.00003 2.74597 A28 1.94975 -0.00001 -0.00051 0.00025 -0.00028 1.94947 A29 1.42241 -0.00033 -0.00273 -0.00112 -0.00383 1.41858 A30 1.40427 -0.00011 0.00287 0.00075 0.00366 1.40793 A31 0.67757 -0.00291 0.00012 -0.00022 0.00001 0.67758 A32 1.73365 0.00069 0.00048 0.00011 0.00082 1.73447 A33 1.74699 0.00073 -0.00381 0.00330 -0.00038 1.74661 A34 1.96707 -0.00038 -0.01450 -0.00250 -0.01703 1.95004 A35 1.89453 0.00006 0.01312 0.00346 0.01660 1.91113 A36 2.33836 -0.00002 0.00044 0.00104 0.00141 2.33977 D1 -0.00102 0.00002 0.00169 0.00031 0.00200 0.00098 D2 -3.14041 0.00000 0.00271 -0.00003 0.00266 -3.13775 D3 3.13902 0.00004 0.00155 0.00033 0.00188 3.14090 D4 -0.00037 0.00002 0.00257 -0.00001 0.00254 0.00217 D5 -0.00001 0.00001 -0.00130 -0.00006 -0.00136 -0.00137 D6 -3.14147 0.00000 -0.00082 -0.00028 -0.00110 3.14062 D7 -3.13894 -0.00004 -0.00107 -0.00009 -0.00116 -3.14009 D8 0.00278 -0.00004 -0.00058 -0.00031 -0.00090 0.00189 D9 2.06211 -0.00007 -0.00409 0.00082 -0.00328 2.05883 D10 -2.06440 -0.00005 -0.00418 0.00080 -0.00339 -2.06780 D11 -0.03381 -0.00003 -0.00075 0.00374 0.00297 -0.03084 D12 -1.08173 -0.00003 -0.00429 0.00085 -0.00345 -1.08519 D13 1.07494 -0.00001 -0.00438 0.00082 -0.00356 1.07137 D14 3.10554 0.00001 -0.00094 0.00376 0.00280 3.10834 D15 0.00131 -0.00003 -0.00082 -0.00032 -0.00115 0.00016 D16 -3.14031 -0.00002 -0.00150 -0.00004 -0.00154 3.14134 D17 3.13909 0.00001 -0.00257 0.00026 -0.00229 3.13680 D18 -0.00253 0.00002 -0.00325 0.00054 -0.00269 -0.00521 D19 -2.05485 -0.00002 -0.00293 -0.00020 -0.00310 -2.05795 D20 2.05821 0.00014 -0.00256 -0.00042 -0.00296 2.05525 D21 0.03435 0.00000 -0.00973 -0.00358 -0.01329 0.02106 D22 1.08996 -0.00006 -0.00145 -0.00069 -0.00213 1.08783 D23 -1.08016 0.00011 -0.00108 -0.00091 -0.00199 -1.08215 D24 -3.10402 -0.00003 -0.00825 -0.00407 -0.01232 -3.11634 D25 -0.00068 0.00002 -0.00026 0.00012 -0.00014 -0.00082 D26 3.14124 0.00001 0.00002 0.00006 0.00008 3.14132 D27 3.14094 0.00001 0.00039 -0.00016 0.00024 3.14118 D28 -0.00032 0.00000 0.00067 -0.00021 0.00046 0.00014 D29 -0.00030 0.00000 0.00058 0.00012 0.00069 0.00040 D30 -3.14158 -0.00001 0.00063 0.00006 0.00068 -3.14090 D31 3.14096 0.00001 0.00029 0.00018 0.00047 3.14143 D32 -0.00032 0.00000 0.00035 0.00011 0.00046 0.00014 D33 0.00063 -0.00002 0.00022 -0.00014 0.00007 0.00070 D34 -3.14108 -0.00001 -0.00025 0.00007 -0.00018 -3.14127 D35 -3.14127 -0.00001 0.00016 -0.00008 0.00008 -3.14119 D36 0.00020 0.00000 -0.00031 0.00013 -0.00018 0.00003 D37 0.03609 0.00000 -0.00181 -0.00394 -0.00572 0.03036 D38 2.04006 -0.00038 -0.02646 -0.00810 -0.03467 2.00538 D39 -1.83328 0.00024 -0.02758 -0.00543 -0.03291 -1.86619 D40 -2.14306 0.00003 0.00194 -0.00132 0.00065 -2.14241 D41 -0.13909 -0.00034 -0.02271 -0.00548 -0.02830 -0.16739 D42 2.27076 0.00027 -0.02383 -0.00281 -0.02654 2.24422 D43 2.15519 0.00002 0.00192 -0.00132 0.00061 2.15580 D44 -2.12403 -0.00036 -0.02273 -0.00549 -0.02835 -2.15237 D45 0.28582 0.00026 -0.02385 -0.00281 -0.02658 0.25924 D46 -0.03609 0.00000 0.00770 0.00381 0.01151 -0.02457 D47 -1.36490 0.00041 -0.01372 0.00032 -0.01328 -1.37818 D48 1.41232 -0.00028 -0.01536 0.00474 -0.01070 1.40162 D49 2.14154 -0.00006 0.00198 0.00068 0.00265 2.14419 D50 0.81273 0.00034 -0.01945 -0.00281 -0.02215 0.79059 D51 -2.69324 -0.00035 -0.02108 0.00161 -0.01956 -2.71280 D52 -2.15449 0.00004 0.00140 0.00104 0.00244 -2.15205 D53 2.79988 0.00045 -0.02003 -0.00245 -0.02236 2.77752 D54 -0.70609 -0.00025 -0.02166 0.00197 -0.01977 -0.72586 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.063761 0.001800 NO RMS Displacement 0.010681 0.001200 NO Predicted change in Energy=-5.092338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058998 -0.499734 -0.075128 2 6 0 -0.648878 -0.462518 0.132344 3 6 0 0.049551 0.711741 0.210079 4 6 0 -0.721497 1.897317 0.070737 5 6 0 -2.096624 1.860294 -0.132352 6 6 0 -2.811887 0.635006 -0.212043 7 6 0 -2.105293 -2.021083 -0.050085 8 6 0 -0.539071 -1.980261 0.177027 9 1 0 1.121307 0.760656 0.367556 10 1 0 -0.210267 2.857501 0.125727 11 1 0 -2.651897 2.791834 -0.235008 12 1 0 -3.884612 0.625246 -0.371187 13 1 0 -2.732322 -2.367022 0.792035 14 1 0 -0.167723 -2.316388 1.159289 15 1 0 0.097089 -2.346388 -0.646565 16 1 0 -2.472896 -2.403978 -1.018898 17 16 0 -1.284917 -4.246516 0.089845 18 8 0 -1.900054 -4.643539 1.303450 19 8 0 -1.423503 -4.647386 -1.262870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425787 0.000000 3 C 2.448468 1.368478 0.000000 4 C 2.748825 2.361756 1.421099 0.000000 5 C 2.361022 2.749816 2.458150 1.390536 0.000000 6 C 1.368657 2.449851 2.893424 2.458276 1.421014 7 C 1.522259 2.140923 3.489895 4.157325 3.882258 8 C 2.136754 1.522366 2.755802 3.883322 4.155905 9 H 3.449478 2.164494 1.084367 2.185413 3.437179 10 H 3.837862 3.348873 2.163078 1.089190 2.149272 11 H 3.348360 3.838989 3.438417 2.149438 1.089327 12 H 2.164740 3.450616 3.977812 3.437841 2.186157 13 H 2.166126 2.898805 4.190022 4.769516 4.373649 14 H 2.898437 2.173237 3.180845 4.387131 4.778459 15 H 2.895752 2.170745 3.176201 4.381054 4.772103 16 H 2.165215 2.902011 4.192950 4.770308 4.371677 17 S 3.829464 3.837316 5.136106 6.169643 6.164526 18 O 4.369995 4.518613 5.803055 6.759540 6.663333 19 O 4.360918 4.478816 5.749758 6.715986 6.639357 6 7 8 9 10 6 C 0.000000 7 C 2.753237 0.000000 8 C 3.486644 1.583130 0.000000 9 H 3.977655 4.280590 3.210262 0.000000 10 H 3.438314 5.236661 4.849194 2.495663 0.000000 11 H 2.162875 4.847385 5.235140 4.327336 2.469008 12 H 1.084509 3.205018 4.275728 5.061947 4.327898 13 H 3.166493 1.105444 2.310448 4.981267 5.839553 14 H 4.193194 2.303035 1.102597 3.428796 5.276286 15 H 4.188038 2.304799 1.103201 3.425082 5.269854 16 H 3.162491 1.104689 2.312888 4.985525 5.840618 17 S 5.123674 2.375953 2.387426 5.562267 7.184931 18 O 5.566973 2.958286 3.195959 6.261777 7.778690 19 O 5.561971 2.972062 3.157385 6.195262 7.728097 11 12 13 14 15 11 H 0.000000 12 H 2.496444 0.000000 13 H 5.260711 3.410943 0.000000 14 H 5.848856 4.981047 2.591256 0.000000 15 H 5.841885 4.975981 3.174203 1.825414 0.000000 16 H 5.257659 3.404213 1.829794 3.172695 2.597455 17 S 7.177224 5.541213 2.473975 2.473303 2.462261 18 O 7.629999 5.873923 2.477245 2.904718 3.614975 19 O 7.609694 5.886663 3.337020 3.588508 2.826062 16 17 18 19 16 H 0.000000 17 S 2.456737 0.000000 18 O 3.276749 1.417342 0.000000 19 O 2.488700 1.417653 2.610194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122432 -0.682823 0.008098 2 6 0 1.185538 0.741154 -0.026190 3 6 0 2.372606 1.421978 -0.035251 4 6 0 3.544007 0.617848 -0.008449 5 6 0 3.481746 -0.770872 0.025757 6 6 0 2.243348 -1.467693 0.035451 7 6 0 -0.399733 -0.697521 -0.000143 8 6 0 -0.330114 0.883695 -0.034916 9 1 0 2.441195 2.503857 -0.061402 10 1 0 4.513561 1.114094 -0.014660 11 1 0 4.403084 -1.351690 0.046211 12 1 0 2.213904 -2.551464 0.062567 13 1 0 -0.768549 -1.210293 -0.907361 14 1 0 -0.670700 1.378591 -0.959469 15 1 0 -0.673209 1.420983 0.865450 16 1 0 -0.778058 -1.173737 0.922043 17 16 0 -2.609714 0.174889 -0.006288 18 8 0 -3.033914 -0.279687 -1.279973 19 8 0 -2.996683 -0.120708 1.325109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9347745 0.4687415 0.4453050 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 329.2711334140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.013760 0.000507 -0.000056 Ang= -1.58 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) = 0.224769468616E-03 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 0.000142538 -0.000115694 -0.000001034 2 6 -0.000134108 -0.000080960 -0.000059774 3 6 0.000004442 0.000075321 0.000078193 4 6 0.000078829 -0.000032393 -0.000001815 5 6 -0.000080379 -0.000034380 -0.000024627 6 6 -0.000005054 0.000077653 0.000090723 7 6 -0.010328723 0.028890337 -0.001656808 8 6 0.008365932 0.026506605 0.000939443 9 1 0.000005420 -0.000021208 -0.000023767 10 1 -0.000013789 0.000012351 0.000002784 11 1 0.000010745 0.000010303 0.000004620 12 1 -0.000003310 -0.000014147 -0.000004641 13 1 0.000189083 -0.000082288 -0.000165602 14 1 -0.000042180 -0.000015458 -0.000018072 15 1 -0.000064575 0.000011373 0.000022762 16 1 -0.000012199 0.000031347 -0.000096147 17 16 0.001826653 -0.055370752 0.000805318 18 8 0.000043682 0.000122877 -0.000068270 19 8 0.000016993 0.000029115 0.000176714 ------------------------------------------------------------------- Cartesian Forces: Max 0.055370752 RMS 0.009164867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030109862 RMS 0.003927166 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= -8.36D-06 DEPred=-5.09D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 2.4617D+00 2.7836D-01 Trust test= 1.64D+00 RLast= 9.28D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 0 ITU= 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00154 0.00804 0.01070 0.01560 Eigenvalues --- 0.01676 0.01761 0.02077 0.02126 0.02134 Eigenvalues --- 0.02206 0.02218 0.02265 0.02823 0.02987 Eigenvalues --- 0.04221 0.04315 0.04541 0.09343 0.12596 Eigenvalues --- 0.14150 0.14977 0.15988 0.16000 0.16000 Eigenvalues --- 0.17472 0.19992 0.22000 0.23292 0.24624 Eigenvalues --- 0.27509 0.32811 0.33325 0.33654 0.33676 Eigenvalues --- 0.33804 0.35304 0.37217 0.37331 0.37820 Eigenvalues --- 0.38438 0.39449 0.40019 0.42137 0.45507 Eigenvalues --- 0.47719 0.51192 0.67538 1.193401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.46840382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62167 -1.03880 0.34996 0.03503 0.03214 Iteration 1 RMS(Cart)= 0.00695483 RMS(Int)= 0.00004885 Iteration 2 RMS(Cart)= 0.00004810 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69435 0.00058 -0.00062 0.00040 -0.00021 2.69414 R2 2.58639 0.00010 0.00033 -0.00018 0.00016 2.58655 R3 2.87665 -0.00033 0.00009 -0.00003 0.00007 2.87672 R4 2.58605 0.00014 0.00036 -0.00018 0.00018 2.58623 R5 2.87685 0.00026 -0.00011 0.00012 0.00000 2.87686 R6 2.68549 -0.00009 -0.00045 0.00024 -0.00021 2.68527 R7 2.04916 0.00000 0.00021 -0.00012 0.00009 2.04924 R8 2.62773 -0.00010 0.00049 -0.00025 0.00024 2.62797 R9 2.05827 0.00000 -0.00006 0.00003 -0.00003 2.05824 R10 2.68533 -0.00012 -0.00045 0.00023 -0.00022 2.68511 R11 2.05853 0.00000 -0.00006 0.00003 -0.00003 2.05849 R12 2.04943 0.00000 0.00019 -0.00011 0.00008 2.04951 R13 2.08899 -0.00021 0.00055 -0.00041 0.00014 2.08913 R14 2.08756 0.00008 -0.00056 0.00033 -0.00023 2.08733 R15 4.48990 0.03011 0.00000 0.00000 0.00000 4.48990 R16 2.08361 -0.00003 0.00015 -0.00001 0.00013 2.08374 R17 2.08475 -0.00006 -0.00002 -0.00004 -0.00006 2.08469 R18 4.51158 0.02781 0.00000 0.00000 0.00000 4.51158 R19 2.67839 -0.00011 0.00004 -0.00013 -0.00009 2.67829 R20 2.67898 -0.00018 -0.00013 -0.00025 -0.00038 2.67859 A1 2.13763 -0.00011 0.00003 -0.00002 0.00001 2.13764 A2 1.62459 0.00086 -0.00008 -0.00006 -0.00014 1.62445 A3 2.52096 -0.00074 0.00005 0.00008 0.00013 2.52109 A4 2.13581 -0.00032 -0.00011 0.00005 -0.00005 2.13576 A5 1.62040 0.00136 0.00001 -0.00007 -0.00007 1.62033 A6 2.52697 -0.00104 0.00010 0.00002 0.00012 2.52709 A7 2.01904 0.00025 0.00016 -0.00010 0.00006 2.01910 A8 2.15483 -0.00015 -0.00038 0.00018 -0.00019 2.15463 A9 2.10932 -0.00011 0.00022 -0.00009 0.00013 2.10945 A10 2.12783 0.00001 -0.00008 0.00006 -0.00002 2.12780 A11 2.06671 0.00001 0.00028 -0.00013 0.00015 2.06686 A12 2.08864 -0.00002 -0.00020 0.00007 -0.00012 2.08852 A13 2.12812 -0.00002 -0.00010 0.00007 -0.00003 2.12809 A14 2.08873 0.00000 -0.00020 0.00009 -0.00012 2.08861 A15 2.06633 0.00003 0.00030 -0.00015 0.00015 2.06648 A16 2.01794 0.00019 0.00010 -0.00006 0.00004 2.01799 A17 2.15476 -0.00011 -0.00038 0.00021 -0.00017 2.15459 A18 2.11048 -0.00008 0.00028 -0.00015 0.00013 2.11061 A19 1.92041 0.00014 -0.00119 0.00018 -0.00102 1.91940 A20 1.91994 -0.00006 0.00098 0.00006 0.00104 1.92098 A21 2.75595 0.00003 0.00015 0.00017 0.00031 2.75626 A22 1.95075 -0.00001 0.00004 0.00015 0.00019 1.95094 A23 1.42818 -0.00017 -0.00083 -0.00172 -0.00255 1.42563 A24 1.41203 0.00005 0.00095 0.00124 0.00219 1.41422 A25 1.93303 -0.00012 0.00015 -0.00032 -0.00017 1.93286 A26 1.92896 -0.00011 -0.00003 0.00030 0.00027 1.92923 A27 2.74597 0.00065 0.00023 0.00006 0.00027 2.74625 A28 1.94947 0.00001 -0.00024 0.00025 0.00002 1.94949 A29 1.41858 -0.00023 -0.00280 -0.00081 -0.00360 1.41498 A30 1.40793 -0.00022 0.00256 0.00069 0.00325 1.41118 A31 0.67758 -0.00290 -0.00019 0.00000 -0.00019 0.67739 A32 1.73447 0.00071 0.00160 0.00050 0.00212 1.73659 A33 1.74661 0.00071 -0.00102 -0.00176 -0.00275 1.74386 A34 1.95004 -0.00025 -0.00588 -0.00280 -0.00868 1.94136 A35 1.91113 -0.00004 0.00537 0.00246 0.00782 1.91895 A36 2.33977 -0.00005 0.00122 -0.00036 0.00086 2.34063 D1 0.00098 0.00000 0.00112 -0.00042 0.00069 0.00167 D2 -3.13775 -0.00002 0.00099 -0.00068 0.00031 -3.13744 D3 3.14090 0.00002 0.00130 -0.00019 0.00111 -3.14117 D4 0.00217 0.00000 0.00117 -0.00044 0.00072 0.00290 D5 -0.00137 0.00002 -0.00053 0.00024 -0.00029 -0.00165 D6 3.14062 0.00001 -0.00060 0.00027 -0.00033 3.14028 D7 -3.14009 -0.00002 -0.00084 -0.00017 -0.00100 -3.14110 D8 0.00189 -0.00003 -0.00091 -0.00013 -0.00105 0.00084 D9 2.05883 -0.00006 -0.00115 0.00064 -0.00050 2.05832 D10 -2.06780 -0.00002 -0.00124 0.00100 -0.00024 -2.06804 D11 -0.03084 0.00002 0.00488 0.00533 0.01022 -0.02062 D12 -1.08519 -0.00003 -0.00088 0.00098 0.00010 -1.08509 D13 1.07137 0.00001 -0.00098 0.00134 0.00036 1.07173 D14 3.10834 0.00005 0.00515 0.00567 0.01082 3.11916 D15 0.00016 -0.00001 -0.00089 0.00030 -0.00058 -0.00042 D16 3.14134 0.00000 -0.00082 0.00027 -0.00055 3.14079 D17 3.13680 0.00002 -0.00067 0.00075 0.00008 3.13688 D18 -0.00521 0.00003 -0.00060 0.00072 0.00011 -0.00510 D19 -2.05795 -0.00005 -0.00161 0.00000 -0.00161 -2.05956 D20 2.05525 0.00011 -0.00140 -0.00031 -0.00171 2.05354 D21 0.02106 0.00003 -0.00953 -0.00337 -0.01290 0.00816 D22 1.08783 -0.00007 -0.00179 -0.00038 -0.00217 1.08566 D23 -1.08215 0.00009 -0.00158 -0.00069 -0.00227 -1.08442 D24 -3.11634 0.00000 -0.00971 -0.00375 -0.01346 -3.12980 D25 -0.00082 0.00002 0.00019 -0.00004 0.00014 -0.00067 D26 3.14132 0.00001 0.00020 -0.00016 0.00004 3.14137 D27 3.14118 0.00000 0.00012 -0.00001 0.00011 3.14129 D28 0.00014 -0.00001 0.00013 -0.00012 0.00001 0.00015 D29 0.00040 0.00000 0.00035 -0.00012 0.00023 0.00062 D30 -3.14090 -0.00001 0.00027 -0.00011 0.00016 -3.14074 D31 3.14143 0.00001 0.00033 -0.00001 0.00033 -3.14142 D32 0.00014 0.00000 0.00025 0.00001 0.00026 0.00040 D33 0.00070 -0.00001 -0.00017 0.00002 -0.00015 0.00055 D34 -3.14127 -0.00001 -0.00010 -0.00001 -0.00011 -3.14138 D35 -3.14119 -0.00001 -0.00009 0.00001 -0.00008 -3.14127 D36 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D37 0.03036 -0.00003 -0.00635 -0.00518 -0.01153 0.01883 D38 2.00538 -0.00033 -0.01793 -0.01039 -0.02834 1.97705 D39 -1.86619 0.00025 -0.01632 -0.01135 -0.02765 -1.89384 D40 -2.14241 0.00000 -0.00053 -0.00102 -0.00155 -2.14396 D41 -0.16739 -0.00031 -0.01211 -0.00623 -0.01835 -0.18575 D42 2.24422 0.00028 -0.01050 -0.00718 -0.01767 2.22655 D43 2.15580 -0.00002 -0.00055 -0.00130 -0.00185 2.15394 D44 -2.15237 -0.00032 -0.01213 -0.00651 -0.01866 -2.17103 D45 0.25924 0.00026 -0.01051 -0.00747 -0.01797 0.24127 D46 -0.02457 -0.00001 0.00892 0.00403 0.01296 -0.01162 D47 -1.37818 0.00039 -0.00173 -0.00064 -0.00235 -1.38053 D48 1.40162 -0.00032 0.00010 -0.00214 -0.00206 1.39956 D49 2.14419 -0.00007 0.00190 0.00092 0.00282 2.14701 D50 0.79059 0.00033 -0.00875 -0.00375 -0.01248 0.77810 D51 -2.71280 -0.00038 -0.00693 -0.00526 -0.01220 -2.72500 D52 -2.15205 0.00005 0.00173 0.00121 0.00294 -2.14911 D53 2.77752 0.00044 -0.00892 -0.00345 -0.01236 2.76517 D54 -0.72586 -0.00027 -0.00710 -0.00496 -0.01207 -0.73793 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.039409 0.001800 NO RMS Displacement 0.006955 0.001200 NO Predicted change in Energy=-2.242389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058441 -0.499785 -0.078725 2 6 0 -0.648832 -0.462568 0.131443 3 6 0 0.048989 0.711870 0.213473 4 6 0 -0.722072 1.897404 0.075003 5 6 0 -2.096852 1.860344 -0.131261 6 6 0 -2.811446 0.635064 -0.214936 7 6 0 -2.104239 -2.021222 -0.055961 8 6 0 -0.538716 -1.980378 0.173010 9 1 0 1.120410 0.760648 0.373566 10 1 0 -0.211443 2.857695 0.133302 11 1 0 -2.652083 2.791959 -0.233264 12 1 0 -3.883865 0.625104 -0.376410 13 1 0 -2.732547 -2.367562 0.785139 14 1 0 -0.167525 -2.318308 1.154792 15 1 0 0.097594 -2.344945 -0.651118 16 1 0 -2.469976 -2.403878 -1.025436 17 16 0 -1.285130 -4.246651 0.091287 18 8 0 -1.881961 -4.634971 1.316733 19 8 0 -1.444357 -4.655038 -1.256687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425676 0.000000 3 C 2.448417 1.368572 0.000000 4 C 2.748824 2.361783 1.420986 0.000000 5 C 2.361026 2.749854 2.458143 1.390661 0.000000 6 C 1.368741 2.449831 2.893358 2.458261 1.420900 7 C 1.522296 2.140732 3.489811 4.157303 3.882303 8 C 2.136607 1.522367 2.755946 3.883352 4.155901 9 H 3.449399 2.164509 1.084414 2.185428 3.437289 10 H 3.837842 3.348949 2.163057 1.089174 2.149296 11 H 3.348414 3.839006 3.438332 2.149464 1.089308 12 H 2.164755 3.450563 3.977792 3.437944 2.186169 13 H 2.165472 2.897963 4.188872 4.768253 4.372538 14 H 2.898991 2.173171 3.180400 4.386992 4.778846 15 H 2.894950 2.170921 3.177106 4.381396 4.771824 16 H 2.165916 2.902347 4.193801 4.771495 4.372912 17 S 3.829610 3.837417 5.136315 6.169823 6.164722 18 O 4.367861 4.509375 5.790895 6.749753 6.658227 19 O 4.362432 4.487379 5.761524 6.725295 6.643985 6 7 8 9 10 6 C 0.000000 7 C 2.753411 0.000000 8 C 3.486594 1.582706 0.000000 9 H 3.977637 4.280381 3.210319 0.000000 10 H 3.438223 5.236634 4.849293 2.495829 0.000000 11 H 2.162852 4.847503 5.235130 4.327374 2.468890 12 H 1.084554 3.205120 4.275561 5.061977 4.327928 13 H 3.165776 1.105518 2.310304 4.979997 5.838165 14 H 4.193910 2.303268 1.102668 3.427691 5.276020 15 H 4.187269 2.303709 1.103171 3.426491 5.270511 16 H 3.163650 1.104568 2.312009 4.986211 5.841900 17 S 5.123919 2.375953 2.387426 5.562315 7.185144 18 O 5.566258 2.960639 3.187361 6.246319 7.767315 19 O 5.562315 2.968867 3.165125 6.210105 7.739076 11 12 13 14 15 11 H 0.000000 12 H 2.496606 0.000000 13 H 5.259684 3.410393 0.000000 14 H 5.849321 4.981911 2.591988 0.000000 15 H 5.841499 4.974804 3.173805 1.825461 0.000000 16 H 5.259032 3.405150 1.829875 3.172065 2.595381 17 S 7.177459 5.541313 2.471319 2.469532 2.465680 18 O 7.625934 5.877307 2.479361 2.886596 3.610442 19 O 7.613393 5.882685 3.325812 3.592469 2.842685 16 17 18 19 16 H 0.000000 17 S 2.459012 0.000000 18 O 3.287749 1.417292 0.000000 19 O 2.484571 1.417451 2.610439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122431 -0.682754 0.003702 2 6 0 1.185445 0.741410 -0.014683 3 6 0 2.372604 1.422305 -0.019594 4 6 0 3.543982 0.618035 -0.004628 5 6 0 3.481778 -0.771101 0.014591 6 6 0 2.243474 -1.467904 0.019642 7 6 0 -0.399787 -0.697203 -0.001849 8 6 0 -0.330237 0.883892 -0.017857 9 1 0 2.440979 2.504462 -0.034225 10 1 0 4.513574 1.114199 -0.008050 11 1 0 4.403207 -1.351981 0.026452 12 1 0 2.213903 -2.551946 0.034914 13 1 0 -0.769335 -1.199450 -0.914730 14 1 0 -0.672973 1.390665 -0.935239 15 1 0 -0.671447 1.409372 0.890126 16 1 0 -0.777478 -1.183722 0.915059 17 16 0 -2.609905 0.174880 -0.003173 18 8 0 -3.025639 -0.243398 -1.291942 19 8 0 -3.004371 -0.157821 1.317007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9349394 0.4687093 0.4453574 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 329.2774768567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008148 0.000284 -0.000021 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) = 0.221047636671E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000086685 -0.000083100 -0.000040361 2 6 -0.000066804 -0.000010524 -0.000072621 3 6 0.000038025 0.000001516 0.000061879 4 6 -0.000002895 -0.000017096 -0.000004513 5 6 0.000001719 -0.000015082 -0.000015990 6 6 -0.000031923 0.000008115 0.000083936 7 6 -0.010497218 0.028899760 -0.001655789 8 6 0.008556833 0.026483610 0.000921164 9 1 -0.000015087 -0.000013616 -0.000030532 10 1 -0.000005401 0.000014944 0.000000528 11 1 0.000002346 0.000013881 0.000005661 12 1 0.000015570 -0.000006466 0.000004499 13 1 0.000162962 -0.000082617 -0.000187286 14 1 -0.000021989 0.000039615 0.000003340 15 1 -0.000051585 -0.000019707 0.000050729 16 1 -0.000050710 0.000041560 -0.000141816 17 16 0.001860576 -0.055327495 0.000977039 18 8 0.000014491 0.000069468 -0.000040103 19 8 0.000004405 0.000003234 0.000080235 ------------------------------------------------------------------- Cartesian Forces: Max 0.055327495 RMS 0.009166379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030173846 RMS 0.003934012 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -3.72D-06 DEPred=-2.24D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 2.4617D+00 2.0350D-01 Trust test= 1.66D+00 RLast= 6.78D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 0 ITU= 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00119 0.00798 0.01250 0.01541 Eigenvalues --- 0.01672 0.01700 0.02072 0.02127 0.02134 Eigenvalues --- 0.02200 0.02224 0.02254 0.02626 0.03029 Eigenvalues --- 0.04218 0.04304 0.04489 0.09294 0.12557 Eigenvalues --- 0.14194 0.14972 0.15989 0.16000 0.16000 Eigenvalues --- 0.17706 0.20040 0.22000 0.23334 0.24629 Eigenvalues --- 0.27673 0.32860 0.33342 0.33654 0.33673 Eigenvalues --- 0.33804 0.35306 0.37219 0.37396 0.37945 Eigenvalues --- 0.38304 0.39867 0.39956 0.42137 0.45471 Eigenvalues --- 0.47719 0.50950 0.67155 1.047091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.43998352D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18803 -1.54703 0.43699 -0.03513 -0.04286 Iteration 1 RMS(Cart)= 0.00607589 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69414 0.00076 0.00005 -0.00026 -0.00022 2.69392 R2 2.58655 0.00007 0.00003 0.00004 0.00007 2.58662 R3 2.87672 -0.00032 0.00005 -0.00018 -0.00013 2.87659 R4 2.58623 0.00009 0.00004 0.00003 0.00007 2.58629 R5 2.87686 0.00028 0.00007 -0.00018 -0.00010 2.87675 R6 2.68527 -0.00006 -0.00003 -0.00006 -0.00009 2.68518 R7 2.04924 -0.00002 -0.00001 0.00000 0.00000 2.04924 R8 2.62797 -0.00015 0.00005 0.00007 0.00012 2.62809 R9 2.05824 0.00001 0.00000 0.00003 0.00002 2.05826 R10 2.68511 -0.00010 -0.00004 -0.00005 -0.00009 2.68502 R11 2.05849 0.00001 -0.00001 0.00003 0.00002 2.05852 R12 2.04951 -0.00002 0.00000 0.00001 0.00001 2.04952 R13 2.08913 -0.00021 -0.00020 -0.00028 -0.00048 2.08865 R14 2.08733 0.00013 0.00008 0.00022 0.00030 2.08763 R15 4.48990 0.03017 0.00000 0.00000 0.00000 4.48990 R16 2.08374 -0.00002 0.00008 0.00006 0.00013 2.08387 R17 2.08469 -0.00006 -0.00005 -0.00018 -0.00024 2.08446 R18 4.51158 0.02785 0.00000 0.00000 0.00000 4.51158 R19 2.67829 -0.00006 -0.00018 0.00021 0.00003 2.67832 R20 2.67859 -0.00008 -0.00042 0.00028 -0.00014 2.67846 A1 2.13764 -0.00014 -0.00001 -0.00004 -0.00005 2.13759 A2 1.62445 0.00095 -0.00015 0.00010 -0.00006 1.62439 A3 2.52109 -0.00081 0.00016 -0.00006 0.00011 2.52121 A4 2.13576 -0.00034 0.00001 0.00007 0.00009 2.13584 A5 1.62033 0.00144 -0.00014 0.00001 -0.00014 1.62019 A6 2.52709 -0.00111 0.00013 -0.00008 0.00005 2.52715 A7 2.01910 0.00026 -0.00003 0.00000 -0.00003 2.01907 A8 2.15463 -0.00014 -0.00005 -0.00012 -0.00016 2.15447 A9 2.10945 -0.00012 0.00007 0.00012 0.00019 2.10964 A10 2.12780 0.00002 0.00002 -0.00004 -0.00003 2.12778 A11 2.06686 0.00000 0.00005 0.00013 0.00017 2.06704 A12 2.08852 -0.00002 -0.00006 -0.00008 -0.00015 2.08837 A13 2.12809 -0.00001 0.00002 -0.00003 -0.00001 2.12807 A14 2.08861 -0.00001 -0.00005 -0.00009 -0.00014 2.08847 A15 2.06648 0.00001 0.00003 0.00012 0.00015 2.06664 A16 2.01799 0.00020 -0.00001 0.00004 0.00003 2.01802 A17 2.15459 -0.00011 -0.00002 -0.00013 -0.00015 2.15444 A18 2.11061 -0.00009 0.00003 0.00009 0.00012 2.11073 A19 1.91940 0.00018 -0.00044 0.00047 0.00003 1.91942 A20 1.92098 -0.00006 0.00063 -0.00053 0.00010 1.92108 A21 2.75626 -0.00015 0.00034 -0.00009 0.00023 2.75649 A22 1.95094 -0.00002 0.00019 -0.00027 -0.00007 1.95087 A23 1.42563 -0.00012 -0.00275 -0.00068 -0.00343 1.42220 A24 1.41422 0.00014 0.00216 0.00095 0.00311 1.41733 A25 1.93286 -0.00014 -0.00034 -0.00049 -0.00082 1.93204 A26 1.92923 -0.00005 0.00037 0.00034 0.00071 1.92994 A27 2.74625 0.00049 0.00026 -0.00001 0.00024 2.74649 A28 1.94949 0.00001 0.00014 -0.00008 0.00006 1.94955 A29 1.41498 -0.00011 -0.00271 0.00030 -0.00241 1.41257 A30 1.41118 -0.00020 0.00236 -0.00008 0.00228 1.41346 A31 0.67739 -0.00274 -0.00018 0.00000 -0.00019 0.67720 A32 1.73659 0.00068 0.00138 0.00023 0.00161 1.73821 A33 1.74386 0.00070 -0.00278 0.00039 -0.00238 1.74148 A34 1.94136 -0.00018 -0.00562 -0.00217 -0.00778 1.93358 A35 1.91895 -0.00006 0.00459 0.00247 0.00706 1.92601 A36 2.34063 -0.00007 0.00044 0.00004 0.00047 2.34110 D1 0.00167 -0.00001 0.00014 -0.00031 -0.00018 0.00150 D2 -3.13744 -0.00002 -0.00038 -0.00093 -0.00131 -3.13875 D3 -3.14117 0.00001 0.00058 -0.00021 0.00037 -3.14080 D4 0.00290 0.00000 0.00006 -0.00083 -0.00076 0.00213 D5 -0.00165 0.00002 0.00009 0.00030 0.00039 -0.00126 D6 3.14028 0.00001 -0.00003 0.00029 0.00026 3.14055 D7 -3.14110 -0.00001 -0.00068 0.00013 -0.00055 3.14154 D8 0.00084 -0.00002 -0.00080 0.00012 -0.00068 0.00016 D9 2.05832 -0.00005 0.00028 0.00162 0.00190 2.06022 D10 -2.06804 0.00001 0.00064 0.00125 0.00189 -2.06615 D11 -0.02062 0.00003 0.00984 0.00254 0.01238 -0.00824 D12 -1.08509 -0.00003 0.00093 0.00177 0.00269 -1.08239 D13 1.07173 0.00003 0.00129 0.00139 0.00269 1.07442 D14 3.11916 0.00006 0.01049 0.00268 0.01318 3.13233 D15 -0.00042 -0.00001 -0.00026 0.00009 -0.00017 -0.00059 D16 3.14079 0.00001 -0.00013 0.00016 0.00003 3.14081 D17 3.13688 0.00002 0.00064 0.00115 0.00179 3.13867 D18 -0.00510 0.00003 0.00077 0.00122 0.00199 -0.00311 D19 -2.05956 -0.00004 -0.00084 0.00143 0.00058 -2.05897 D20 2.05354 0.00009 -0.00105 0.00164 0.00059 2.05413 D21 0.00816 0.00004 -0.00983 0.00093 -0.00891 -0.00075 D22 1.08566 -0.00006 -0.00160 0.00053 -0.00108 1.08459 D23 -1.08442 0.00007 -0.00181 0.00074 -0.00107 -1.08549 D24 -3.12980 0.00002 -0.01059 0.00002 -0.01057 -3.14037 D25 -0.00067 0.00001 0.00018 0.00011 0.00029 -0.00039 D26 3.14137 0.00000 0.00000 0.00009 0.00009 3.14146 D27 3.14129 0.00000 0.00005 0.00005 0.00009 3.14139 D28 0.00015 -0.00001 -0.00013 0.00002 -0.00011 0.00005 D29 0.00062 0.00000 0.00004 -0.00011 -0.00007 0.00056 D30 -3.14074 -0.00001 -0.00003 -0.00018 -0.00020 -3.14094 D31 -3.14142 0.00000 0.00022 -0.00008 0.00014 -3.14129 D32 0.00040 0.00000 0.00015 -0.00015 0.00000 0.00040 D33 0.00055 -0.00001 -0.00017 -0.00010 -0.00027 0.00028 D34 -3.14138 -0.00001 -0.00006 -0.00009 -0.00015 -3.14152 D35 -3.14127 0.00000 -0.00010 -0.00003 -0.00014 -3.14141 D36 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 D37 0.01883 -0.00003 -0.01046 -0.00184 -0.01230 0.00653 D38 1.97705 -0.00029 -0.02128 -0.00567 -0.02695 1.95009 D39 -1.89384 0.00025 -0.02142 -0.00535 -0.02677 -1.92061 D40 -2.14396 -0.00003 -0.00170 -0.00119 -0.00289 -2.14685 D41 -0.18575 -0.00029 -0.01252 -0.00502 -0.01754 -0.20329 D42 2.22655 0.00025 -0.01267 -0.00470 -0.01736 2.20919 D43 2.15394 -0.00001 -0.00206 -0.00085 -0.00291 2.15103 D44 -2.17103 -0.00027 -0.01288 -0.00468 -0.01756 -2.18859 D45 0.24127 0.00027 -0.01302 -0.00437 -0.01738 0.22389 D46 -0.01162 -0.00002 0.01037 -0.00014 0.01023 -0.00139 D47 -1.38053 0.00035 0.00059 -0.00347 -0.00287 -1.38340 D48 1.39956 -0.00031 -0.00050 -0.00275 -0.00325 1.39631 D49 2.14701 -0.00006 0.00223 -0.00075 0.00147 2.14849 D50 0.77810 0.00031 -0.00755 -0.00408 -0.01163 0.76647 D51 -2.72500 -0.00036 -0.00865 -0.00336 -0.01201 -2.73701 D52 -2.14911 0.00002 0.00246 -0.00090 0.00157 -2.14754 D53 2.76517 0.00039 -0.00732 -0.00423 -0.01154 2.75363 D54 -0.73793 -0.00027 -0.00841 -0.00350 -0.01192 -0.74985 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.033118 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-1.481099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057914 -0.499917 -0.081941 2 6 0 -0.648672 -0.462610 0.129882 3 6 0 0.048713 0.711888 0.215273 4 6 0 -0.722528 1.897422 0.078308 5 6 0 -2.097145 1.860321 -0.129465 6 6 0 -2.811205 0.635006 -0.216328 7 6 0 -2.103129 -2.021341 -0.061966 8 6 0 -0.538474 -1.980400 0.169944 9 1 0 1.119947 0.760465 0.376665 10 1 0 -0.212430 2.857851 0.139164 11 1 0 -2.652474 2.792047 -0.230032 12 1 0 -3.883480 0.624875 -0.378794 13 1 0 -2.733689 -2.369360 0.776418 14 1 0 -0.168890 -2.318546 1.152336 15 1 0 0.099134 -2.344677 -0.653141 16 1 0 -2.465806 -2.402614 -1.033312 17 16 0 -1.285298 -4.246708 0.093096 18 8 0 -1.867270 -4.626662 1.328290 19 8 0 -1.461883 -4.662256 -1.250444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425561 0.000000 3 C 2.448404 1.368606 0.000000 4 C 2.748848 2.361751 1.420937 0.000000 5 C 2.361042 2.749790 2.458139 1.390725 0.000000 6 C 1.368779 2.449729 2.893324 2.458267 1.420854 7 C 1.522227 2.140536 3.489674 4.157215 3.882253 8 C 2.136346 1.522312 2.755950 3.883269 4.155747 9 H 3.449301 2.164446 1.084412 2.185498 3.437372 10 H 3.837877 3.349008 2.163133 1.089187 2.149274 11 H 3.348500 3.838952 3.438279 2.149446 1.089319 12 H 2.164710 3.450415 3.977767 3.438013 2.186203 13 H 2.165242 2.898449 4.189360 4.768392 4.372187 14 H 2.898149 2.172579 3.179461 4.385709 4.777459 15 H 2.895215 2.171294 3.177936 4.382414 4.772828 16 H 2.166043 2.901485 4.193077 4.771271 4.373267 17 S 3.829624 3.837453 5.136359 6.169867 6.164774 18 O 4.365218 4.501166 5.780131 6.740665 6.652732 19 O 4.364140 4.494846 5.771624 6.733617 6.648621 6 7 8 9 10 6 C 0.000000 7 C 2.753430 0.000000 8 C 3.486382 1.582278 0.000000 9 H 3.977604 4.280077 3.210208 0.000000 10 H 3.438175 5.236574 4.849322 2.496129 0.000000 11 H 2.162917 4.847548 5.235000 4.327419 2.468694 12 H 1.084560 3.205073 4.275235 5.061954 4.327940 13 H 3.165086 1.105266 2.310427 4.980574 5.838371 14 H 4.192677 2.303072 1.102738 3.426817 5.274799 15 H 4.188006 2.303041 1.103046 3.427021 5.271728 16 H 3.164474 1.104724 2.310995 4.985050 5.841652 17 S 5.123989 2.375953 2.387426 5.562140 7.185258 18 O 5.564351 2.962455 3.179649 6.232993 7.756962 19 O 5.563366 2.966160 3.172150 6.222478 7.748816 11 12 13 14 15 11 H 0.000000 12 H 2.496825 0.000000 13 H 5.259245 3.409103 0.000000 14 H 5.847845 4.980589 2.592700 0.000000 15 H 5.842628 4.975412 3.173191 1.825451 0.000000 16 H 5.259715 3.406447 1.829751 3.171742 2.593608 17 S 7.177580 5.541259 2.467631 2.467015 2.468044 18 O 7.621165 5.878596 2.480052 2.871037 3.605589 19 O 7.617439 5.880277 3.314066 3.596966 2.857396 16 17 18 19 16 H 0.000000 17 S 2.462332 0.000000 18 O 3.298757 1.417308 0.000000 19 O 2.482134 1.417379 2.610647 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122319 -0.682692 0.000888 2 6 0 1.185381 0.741462 -0.004752 3 6 0 2.372543 1.422436 -0.006569 4 6 0 3.543906 0.618106 -0.001706 5 6 0 3.481697 -0.771212 0.004948 6 6 0 2.243414 -1.467975 0.006604 7 6 0 -0.399840 -0.696924 -0.001414 8 6 0 -0.330260 0.883820 -0.004430 9 1 0 2.440688 2.504693 -0.011546 10 1 0 4.513590 1.114130 -0.003051 11 1 0 4.403222 -1.352066 0.009142 12 1 0 2.213698 -2.552115 0.011886 13 1 0 -0.771406 -1.192473 -0.916828 14 1 0 -0.673587 1.398381 -0.917329 15 1 0 -0.670841 1.401482 0.908117 16 1 0 -0.775728 -1.190000 0.912917 17 16 0 -2.610028 0.174982 -0.001002 18 8 0 -3.017689 -0.214231 -1.301420 19 8 0 -3.011582 -0.187503 1.309083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9350313 0.4687263 0.4454067 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 329.2863920799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006474 0.000271 -0.000007 Ang= -0.74 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) = 0.218569459776E-03 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000005322 0.000003824 -0.000051267 2 6 0.000005985 0.000049055 -0.000040901 3 6 0.000045589 -0.000012358 0.000028366 4 6 -0.000034127 -0.000006268 -0.000004731 5 6 0.000032475 -0.000007301 -0.000004330 6 6 -0.000044716 -0.000004776 0.000050625 7 6 -0.010635219 0.028852904 -0.001902502 8 6 0.008747459 0.026438783 0.000921801 9 1 -0.000016388 0.000001516 -0.000021194 10 1 0.000002819 0.000001328 -0.000000725 11 1 -0.000004122 0.000001134 0.000003813 12 1 0.000016455 0.000004468 0.000006943 13 1 0.000074366 -0.000061168 -0.000087887 14 1 0.000017124 0.000039592 0.000031621 15 1 -0.000035960 -0.000040376 0.000039759 16 1 -0.000050028 0.000024492 -0.000095597 17 16 0.001864254 -0.055322467 0.001089033 18 8 0.000009108 0.000022368 -0.000044397 19 8 -0.000000398 0.000015248 0.000081569 ------------------------------------------------------------------- Cartesian Forces: Max 0.055322467 RMS 0.009167922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030241036 RMS 0.003940900 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 DE= -2.48D-06 DEPred=-1.48D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 2.4617D+00 1.9492D-01 Trust test= 1.67D+00 RLast= 6.50D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 ITU= 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00121 0.00789 0.01151 0.01540 Eigenvalues --- 0.01632 0.01696 0.02072 0.02125 0.02134 Eigenvalues --- 0.02196 0.02220 0.02241 0.02584 0.03001 Eigenvalues --- 0.04217 0.04311 0.04503 0.09371 0.12521 Eigenvalues --- 0.14248 0.14876 0.15522 0.15989 0.16000 Eigenvalues --- 0.16001 0.20048 0.22000 0.23342 0.24609 Eigenvalues --- 0.27716 0.32822 0.33347 0.33654 0.33678 Eigenvalues --- 0.33804 0.35321 0.37170 0.37243 0.37528 Eigenvalues --- 0.38139 0.38688 0.39952 0.42137 0.45487 Eigenvalues --- 0.47719 0.50678 0.67263 1.053111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.42258088D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89246 -1.14065 -0.03753 0.59903 -0.31331 Iteration 1 RMS(Cart)= 0.00310950 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 0.00097 0.00008 0.00001 0.00009 2.69401 R2 2.58662 0.00007 -0.00010 0.00008 -0.00002 2.58660 R3 2.87659 -0.00025 -0.00019 0.00014 -0.00005 2.87654 R4 2.58629 0.00010 -0.00012 0.00008 -0.00004 2.58625 R5 2.87675 0.00036 -0.00005 0.00015 0.00010 2.87685 R6 2.68518 -0.00006 0.00013 -0.00007 0.00006 2.68525 R7 2.04924 -0.00002 -0.00009 -0.00001 -0.00010 2.04914 R8 2.62809 -0.00017 -0.00013 0.00005 -0.00008 2.62801 R9 2.05826 0.00000 0.00005 -0.00002 0.00003 2.05829 R10 2.68502 -0.00010 0.00014 -0.00008 0.00005 2.68508 R11 2.05852 0.00000 0.00005 -0.00002 0.00003 2.05854 R12 2.04952 -0.00002 -0.00007 -0.00001 -0.00008 2.04944 R13 2.08865 -0.00009 -0.00067 0.00013 -0.00054 2.08811 R14 2.08763 0.00009 0.00053 0.00000 0.00052 2.08815 R15 4.48990 0.03024 0.00000 0.00000 0.00000 4.48990 R16 2.08387 0.00002 0.00003 0.00012 0.00014 2.08401 R17 2.08446 -0.00004 -0.00018 -0.00007 -0.00024 2.08421 R18 4.51158 0.02789 0.00000 0.00000 0.00000 4.51158 R19 2.67832 -0.00005 0.00004 -0.00008 -0.00004 2.67828 R20 2.67846 -0.00008 0.00009 -0.00030 -0.00021 2.67825 A1 2.13759 -0.00016 -0.00006 0.00004 -0.00002 2.13757 A2 1.62439 0.00103 0.00001 0.00001 0.00002 1.62442 A3 2.52121 -0.00087 0.00005 -0.00005 0.00000 2.52120 A4 2.13584 -0.00038 0.00011 0.00000 0.00011 2.13595 A5 1.62019 0.00154 -0.00007 0.00003 -0.00004 1.62015 A6 2.52715 -0.00116 -0.00004 -0.00003 -0.00007 2.52708 A7 2.01907 0.00028 -0.00007 -0.00006 -0.00013 2.01894 A8 2.15447 -0.00014 0.00003 0.00006 0.00009 2.15456 A9 2.10964 -0.00014 0.00005 0.00000 0.00005 2.10969 A10 2.12778 0.00005 0.00001 0.00005 0.00005 2.12783 A11 2.06704 -0.00003 0.00002 -0.00006 -0.00004 2.06700 A12 2.08837 -0.00002 -0.00002 0.00001 -0.00002 2.08836 A13 2.12807 0.00001 0.00002 0.00005 0.00007 2.12814 A14 2.08847 0.00000 -0.00002 0.00001 -0.00001 2.08846 A15 2.06664 -0.00001 0.00000 -0.00005 -0.00006 2.06658 A16 2.01802 0.00021 0.00000 -0.00007 -0.00008 2.01794 A17 2.15444 -0.00010 0.00004 0.00005 0.00008 2.15452 A18 2.11073 -0.00011 -0.00003 0.00003 -0.00001 2.11072 A19 1.91942 0.00016 0.00072 0.00013 0.00085 1.92027 A20 1.92108 0.00000 -0.00053 -0.00002 -0.00055 1.92053 A21 2.75649 -0.00032 0.00006 -0.00003 0.00004 2.75652 A22 1.95087 -0.00001 -0.00014 -0.00004 -0.00018 1.95069 A23 1.42220 0.00000 -0.00235 -0.00001 -0.00235 1.41985 A24 1.41733 0.00017 0.00212 -0.00007 0.00205 1.41937 A25 1.93204 -0.00012 -0.00079 0.00002 -0.00078 1.93126 A26 1.92994 -0.00001 0.00061 0.00017 0.00079 1.93073 A27 2.74649 0.00032 0.00001 -0.00005 -0.00002 2.74647 A28 1.94955 0.00000 0.00013 -0.00007 0.00006 1.94960 A29 1.41257 -0.00004 -0.00038 0.00044 0.00007 1.41263 A30 1.41346 -0.00016 0.00050 -0.00059 -0.00009 1.41337 A31 0.67720 -0.00258 -0.00003 0.00003 0.00001 0.67721 A32 1.73821 0.00065 0.00137 -0.00006 0.00130 1.73951 A33 1.74148 0.00066 -0.00145 -0.00065 -0.00211 1.73936 A34 1.93358 -0.00012 -0.00186 -0.00188 -0.00375 1.92983 A35 1.92601 -0.00009 0.00203 0.00140 0.00344 1.92945 A36 2.34110 -0.00008 -0.00033 0.00020 -0.00012 2.34098 D1 0.00150 -0.00001 -0.00076 -0.00037 -0.00112 0.00037 D2 -3.13875 -0.00002 -0.00167 -0.00047 -0.00214 -3.14089 D3 -3.14080 0.00000 -0.00039 -0.00024 -0.00063 -3.14143 D4 0.00213 -0.00001 -0.00131 -0.00034 -0.00165 0.00049 D5 -0.00126 0.00001 0.00056 0.00045 0.00101 -0.00025 D6 3.14055 0.00001 0.00057 0.00019 0.00076 3.14131 D7 3.14154 0.00000 -0.00007 0.00024 0.00017 -3.14148 D8 0.00016 -0.00001 -0.00006 -0.00002 -0.00008 0.00008 D9 2.06022 -0.00006 0.00235 0.00001 0.00236 2.06258 D10 -2.06615 0.00004 0.00230 0.00003 0.00234 -2.06381 D11 -0.00824 0.00003 0.00756 -0.00032 0.00724 -0.00099 D12 -1.08239 -0.00004 0.00288 0.00019 0.00307 -1.07932 D13 1.07442 0.00005 0.00283 0.00022 0.00305 1.07747 D14 3.13233 0.00004 0.00809 -0.00014 0.00796 3.14029 D15 -0.00059 0.00000 0.00040 -0.00002 0.00039 -0.00021 D16 3.14081 0.00001 0.00045 0.00017 0.00063 3.14144 D17 3.13867 0.00001 0.00199 0.00016 0.00215 3.14082 D18 -0.00311 0.00002 0.00204 0.00035 0.00239 -0.00072 D19 -2.05897 -0.00004 0.00143 0.00037 0.00180 -2.05718 D20 2.05413 0.00005 0.00139 0.00032 0.00171 2.05584 D21 -0.00075 0.00003 -0.00200 0.00171 -0.00029 -0.00103 D22 1.08459 -0.00005 0.00009 0.00022 0.00031 1.08489 D23 -1.08549 0.00004 0.00005 0.00017 0.00022 -1.08527 D24 -3.14037 0.00002 -0.00334 0.00156 -0.00178 3.14104 D25 -0.00039 0.00000 0.00007 0.00027 0.00035 -0.00004 D26 3.14146 0.00000 -0.00005 0.00014 0.00009 3.14154 D27 3.14139 0.00000 0.00002 0.00009 0.00011 3.14150 D28 0.00005 0.00000 -0.00010 -0.00005 -0.00015 -0.00010 D29 0.00056 0.00000 -0.00024 -0.00017 -0.00041 0.00015 D30 -3.14094 -0.00001 -0.00029 -0.00021 -0.00050 -3.14144 D31 -3.14129 0.00000 -0.00012 -0.00003 -0.00015 -3.14144 D32 0.00040 0.00000 -0.00017 -0.00007 -0.00024 0.00016 D33 0.00028 0.00000 -0.00008 -0.00020 -0.00028 0.00000 D34 -3.14152 0.00000 -0.00009 0.00006 -0.00003 -3.14156 D35 -3.14141 0.00000 -0.00003 -0.00016 -0.00019 3.14159 D36 -0.00003 0.00000 -0.00004 0.00010 0.00005 0.00003 D37 0.00653 -0.00002 -0.00666 0.00068 -0.00598 0.00055 D38 1.95009 -0.00026 -0.01142 -0.00231 -0.01372 1.93637 D39 -1.92061 0.00024 -0.01181 -0.00240 -0.01422 -1.93483 D40 -2.14685 -0.00003 -0.00222 0.00034 -0.00189 -2.14874 D41 -0.20329 -0.00027 -0.00698 -0.00265 -0.00963 -0.21292 D42 2.20919 0.00022 -0.00738 -0.00274 -0.01013 2.19906 D43 2.15103 0.00002 -0.00214 0.00036 -0.00177 2.14925 D44 -2.18859 -0.00022 -0.00690 -0.00263 -0.00952 -2.19811 D45 0.22389 0.00027 -0.00729 -0.00272 -0.01002 0.21387 D46 -0.00139 -0.00002 0.00346 -0.00147 0.00199 0.00060 D47 -1.38340 0.00031 -0.00135 -0.00391 -0.00526 -1.38866 D48 1.39631 -0.00031 -0.00178 -0.00442 -0.00619 1.39012 D49 2.14849 -0.00004 0.00012 -0.00026 -0.00014 2.14835 D50 0.76647 0.00029 -0.00468 -0.00270 -0.00738 0.75908 D51 -2.73701 -0.00033 -0.00511 -0.00321 -0.00831 -2.74532 D52 -2.14754 0.00001 0.00023 -0.00030 -0.00007 -2.14761 D53 2.75363 0.00034 -0.00457 -0.00274 -0.00732 2.74631 D54 -0.74985 -0.00028 -0.00500 -0.00325 -0.00824 -0.75810 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.017046 0.001800 NO RMS Displacement 0.003110 0.001200 NO Predicted change in Energy=-4.342855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057676 -0.499997 -0.083438 2 6 0 -0.648468 -0.462576 0.128912 3 6 0 0.048810 0.711892 0.215248 4 6 0 -0.722699 1.897396 0.079176 5 6 0 -2.097325 1.860245 -0.128248 6 6 0 -2.811273 0.634906 -0.216150 7 6 0 -2.102536 -2.021426 -0.065312 8 6 0 -0.538317 -1.980405 0.169654 9 1 0 1.120012 0.760515 0.376477 10 1 0 -0.212752 2.857878 0.140707 11 1 0 -2.652867 2.791986 -0.227652 12 1 0 -3.883553 0.624819 -0.378295 13 1 0 -2.734930 -2.371363 0.770510 14 1 0 -0.170793 -2.317466 1.153276 15 1 0 0.100817 -2.345689 -0.651626 16 1 0 -2.462659 -2.401214 -1.038502 17 16 0 -1.285243 -4.246710 0.093729 18 8 0 -1.860138 -4.623364 1.333217 19 8 0 -1.470903 -4.664644 -1.247731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.448504 1.368585 0.000000 4 C 2.748836 2.361663 1.420972 0.000000 5 C 2.361000 2.749694 2.458170 1.390684 0.000000 6 C 1.368768 2.449748 2.893459 2.458300 1.420881 7 C 1.522198 2.140572 3.489703 4.157161 3.882184 8 C 2.136379 1.522365 2.755950 3.883236 4.155699 9 H 3.449364 2.164431 1.084359 2.185514 3.437355 10 H 3.837878 3.348941 2.163152 1.089201 2.149238 11 H 3.348462 3.838870 3.438314 2.149414 1.089334 12 H 2.164712 3.450430 3.977858 3.437984 2.186186 13 H 2.165621 2.899732 4.190941 4.769625 4.372735 14 H 2.897064 2.172121 3.178857 4.384444 4.775677 15 H 2.896292 2.171815 3.178518 4.383608 4.774477 16 H 2.165823 2.900425 4.191753 4.770191 4.372878 17 S 3.829608 3.837498 5.136360 6.169822 6.164710 18 O 4.364412 4.497850 5.775716 6.736965 6.650513 19 O 4.363962 4.497657 5.775550 6.736532 6.649798 6 7 8 9 10 6 C 0.000000 7 C 2.753391 0.000000 8 C 3.486406 1.582299 0.000000 9 H 3.977687 4.280092 3.210214 0.000000 10 H 3.438206 5.236538 4.849310 2.496153 0.000000 11 H 2.162918 4.847489 5.234967 4.327408 2.468641 12 H 1.084517 3.205089 4.275283 5.061992 4.327897 13 H 3.164962 1.104979 2.310624 4.982420 5.839777 14 H 4.190938 2.303090 1.102813 3.426888 5.273636 15 H 4.189733 2.302971 1.102917 3.426990 5.272877 16 H 3.164779 1.105001 2.310803 4.983396 5.840434 17 S 5.123961 2.375953 2.387426 5.562149 7.185236 18 O 5.563686 2.963903 3.175897 6.227584 7.752738 19 O 5.562912 2.963727 3.175506 6.227620 7.752358 11 12 13 14 15 11 H 0.000000 12 H 2.496777 0.000000 13 H 5.259585 3.408255 0.000000 14 H 5.845866 4.978688 2.593109 0.000000 15 H 5.844504 4.977332 3.172474 1.825442 0.000000 16 H 5.259561 3.407594 1.829631 3.172310 2.593099 17 S 7.177529 5.541283 2.465066 2.467108 2.467913 18 O 7.619196 5.879363 2.480606 2.864163 3.601770 19 O 7.618328 5.878369 3.306085 3.600606 2.864122 16 17 18 19 16 H 0.000000 17 S 2.464571 0.000000 18 O 3.305455 1.417287 0.000000 19 O 2.480014 1.417270 2.610460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122200 -0.682689 -0.000444 2 6 0 1.185407 0.741518 -0.000045 3 6 0 2.372542 1.422499 0.000120 4 6 0 3.543837 0.617994 0.000135 5 6 0 3.481537 -0.771294 0.000039 6 6 0 2.243229 -1.468069 -0.000257 7 6 0 -0.399932 -0.696797 -0.000658 8 6 0 -0.330279 0.883968 0.000526 9 1 0 2.440762 2.504709 0.000285 10 1 0 4.513575 1.113944 0.000217 11 1 0 4.403042 -1.352222 0.000202 12 1 0 2.213523 -2.552179 -0.000296 13 1 0 -0.773596 -1.190265 -0.915996 14 1 0 -0.672729 1.400877 -0.911466 15 1 0 -0.671683 1.399216 0.913975 16 1 0 -0.774110 -1.191859 0.913635 17 16 0 -2.610077 0.175219 0.000161 18 8 0 -3.014595 -0.200393 -1.305206 19 8 0 -3.014004 -0.201919 1.305253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9349743 0.4687670 0.4454384 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 329.2920079610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003062 0.000098 0.000005 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) = 0.217642746748E-03 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000020987 0.000005945 -0.000005233 2 6 -0.000013894 -0.000005754 -0.000009347 3 6 -0.000002617 -0.000002451 -0.000004669 4 6 0.000000778 0.000002191 0.000007427 5 6 -0.000000958 0.000000977 0.000000890 6 6 -0.000001184 -0.000001691 0.000005530 7 6 -0.010597529 0.028834922 -0.002078301 8 6 0.008727244 0.026469317 0.000868020 9 1 0.000002403 0.000002893 -0.000001079 10 1 0.000001979 -0.000003394 -0.000002579 11 1 -0.000001207 -0.000002639 0.000001165 12 1 -0.000002019 0.000001150 0.000002973 13 1 -0.000011804 -0.000011408 0.000008241 14 1 0.000010176 0.000010203 0.000020351 15 1 -0.000006939 -0.000012752 0.000016741 16 1 -0.000001745 0.000014993 -0.000000601 17 16 0.001882696 -0.055291969 0.001190548 18 8 -0.000003001 0.000000766 0.000001404 19 8 -0.000003365 -0.000011299 -0.000021479 ------------------------------------------------------------------- Cartesian Forces: Max 0.055291969 RMS 0.009164950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030258773 RMS 0.003942159 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 DE= -9.27D-07 DEPred=-4.34D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.68D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 -1 1 -1 ITU= 1 0 0 0 1 1 0 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00130 0.00739 0.00798 0.01530 Eigenvalues --- 0.01603 0.01691 0.02069 0.02123 0.02134 Eigenvalues --- 0.02182 0.02209 0.02240 0.02551 0.03008 Eigenvalues --- 0.04218 0.04314 0.04507 0.09354 0.12565 Eigenvalues --- 0.12704 0.14362 0.14990 0.15989 0.16000 Eigenvalues --- 0.16001 0.19926 0.22000 0.23344 0.24613 Eigenvalues --- 0.27708 0.32796 0.33320 0.33654 0.33684 Eigenvalues --- 0.33804 0.35264 0.36981 0.37245 0.37454 Eigenvalues --- 0.38122 0.38470 0.40044 0.42137 0.45487 Eigenvalues --- 0.47718 0.50929 0.67273 1.070761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.40717839D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12359 0.03105 -0.38738 0.27279 -0.04005 Iteration 1 RMS(Cart)= 0.00040656 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69401 0.00094 0.00000 -0.00002 -0.00002 2.69399 R2 2.58660 0.00007 -0.00001 0.00001 0.00000 2.58660 R3 2.87654 -0.00025 -0.00004 0.00004 0.00000 2.87654 R4 2.58625 0.00010 -0.00002 0.00002 0.00000 2.58625 R5 2.87685 0.00033 -0.00001 0.00000 -0.00001 2.87684 R6 2.68525 -0.00007 0.00002 -0.00002 0.00001 2.68525 R7 2.04914 0.00000 -0.00002 0.00003 0.00000 2.04914 R8 2.62801 -0.00016 -0.00002 0.00002 0.00000 2.62801 R9 2.05829 0.00000 0.00001 -0.00001 0.00000 2.05829 R10 2.68508 -0.00010 0.00002 -0.00002 0.00001 2.68508 R11 2.05854 0.00000 0.00001 -0.00001 0.00000 2.05854 R12 2.04944 0.00000 -0.00002 0.00002 0.00000 2.04944 R13 2.08811 0.00002 -0.00013 0.00010 -0.00002 2.08808 R14 2.08815 0.00000 0.00012 -0.00006 0.00006 2.08821 R15 4.48990 0.03026 0.00000 0.00000 0.00000 4.48990 R16 2.08401 0.00002 0.00002 0.00006 0.00008 2.08409 R17 2.08421 -0.00001 -0.00006 -0.00001 -0.00007 2.08414 R18 4.51158 0.02789 0.00000 0.00000 0.00000 4.51158 R19 2.67828 0.00000 0.00003 -0.00001 0.00002 2.67830 R20 2.67825 0.00002 0.00004 0.00002 0.00006 2.67831 A1 2.13757 -0.00016 -0.00001 0.00001 0.00000 2.13757 A2 1.62442 0.00102 0.00003 -0.00001 0.00002 1.62443 A3 2.52120 -0.00087 -0.00002 0.00000 -0.00002 2.52119 A4 2.13595 -0.00039 0.00003 -0.00002 0.00001 2.13596 A5 1.62015 0.00155 0.00000 0.00000 0.00000 1.62016 A6 2.52708 -0.00115 -0.00003 0.00002 -0.00001 2.52707 A7 2.01894 0.00030 -0.00003 0.00002 0.00000 2.01894 A8 2.15456 -0.00015 0.00002 0.00001 0.00002 2.15458 A9 2.10969 -0.00015 0.00001 -0.00003 -0.00002 2.10967 A10 2.12783 0.00003 0.00000 -0.00001 0.00000 2.12783 A11 2.06700 -0.00002 0.00000 -0.00002 -0.00002 2.06698 A12 2.08836 -0.00001 0.00000 0.00003 0.00002 2.08838 A13 2.12814 0.00000 0.00001 -0.00001 0.00000 2.12814 A14 2.08846 0.00000 0.00000 0.00002 0.00002 2.08848 A15 2.06658 0.00000 -0.00001 -0.00001 -0.00002 2.06657 A16 2.01794 0.00022 -0.00001 0.00001 0.00000 2.01794 A17 2.15452 -0.00011 0.00001 0.00000 0.00001 2.15454 A18 2.11072 -0.00011 0.00000 -0.00001 -0.00001 2.11071 A19 1.92027 0.00007 0.00025 -0.00007 0.00018 1.92045 A20 1.92053 0.00005 -0.00022 0.00002 -0.00020 1.92033 A21 2.75652 -0.00032 -0.00004 0.00000 -0.00003 2.75650 A22 1.95069 0.00000 -0.00007 0.00003 -0.00004 1.95064 A23 1.41985 0.00009 -0.00021 0.00000 -0.00022 1.41963 A24 1.41937 0.00011 0.00024 0.00004 0.00029 1.41966 A25 1.93126 -0.00009 -0.00016 -0.00005 -0.00021 1.93105 A26 1.93073 -0.00005 0.00013 0.00007 0.00020 1.93093 A27 2.74647 0.00034 -0.00003 0.00002 0.00000 2.74647 A28 1.94960 0.00000 0.00000 -0.00003 -0.00003 1.94958 A29 1.41263 -0.00008 0.00032 0.00002 0.00034 1.41298 A30 1.41337 -0.00012 -0.00027 -0.00005 -0.00032 1.41305 A31 0.67721 -0.00259 0.00002 -0.00001 0.00001 0.67722 A32 1.73951 0.00066 -0.00005 -0.00005 -0.00010 1.73940 A33 1.73936 0.00067 0.00000 0.00003 0.00002 1.73938 A34 1.92983 -0.00011 -0.00033 0.00009 -0.00024 1.92959 A35 1.92945 -0.00010 0.00036 -0.00011 0.00025 1.92970 A36 2.34098 -0.00008 -0.00009 0.00002 -0.00007 2.34091 D1 0.00037 0.00000 -0.00025 -0.00007 -0.00032 0.00006 D2 -3.14089 0.00000 -0.00043 -0.00012 -0.00056 -3.14145 D3 -3.14143 0.00000 -0.00020 -0.00001 -0.00022 3.14154 D4 0.00049 0.00000 -0.00039 -0.00007 -0.00045 0.00003 D5 -0.00025 0.00000 0.00020 -0.00003 0.00017 -0.00009 D6 3.14131 0.00000 0.00017 0.00009 0.00026 3.14157 D7 -3.14148 0.00000 0.00012 -0.00013 -0.00001 -3.14148 D8 0.00008 0.00000 0.00009 -0.00001 0.00008 0.00017 D9 2.06258 -0.00004 0.00057 0.00007 0.00064 2.06322 D10 -2.06381 0.00004 0.00050 0.00007 0.00057 -2.06324 D11 -0.00099 0.00001 0.00055 0.00029 0.00084 -0.00016 D12 -1.07932 -0.00004 0.00064 0.00015 0.00079 -1.07853 D13 1.07747 0.00005 0.00057 0.00015 0.00072 1.07819 D14 3.14029 0.00001 0.00061 0.00037 0.00098 3.14127 D15 -0.00021 0.00000 0.00011 0.00011 0.00023 0.00002 D16 3.14144 0.00000 0.00015 -0.00002 0.00013 3.14157 D17 3.14082 0.00001 0.00043 0.00021 0.00064 3.14146 D18 -0.00072 0.00000 0.00047 0.00007 0.00054 -0.00018 D19 -2.05718 -0.00005 0.00056 0.00005 0.00061 -2.05657 D20 2.05584 0.00005 0.00058 0.00007 0.00065 2.05649 D21 -0.00103 0.00001 0.00106 -0.00001 0.00105 0.00001 D22 1.08489 -0.00005 0.00029 -0.00003 0.00026 1.08515 D23 -1.08527 0.00005 0.00031 -0.00001 0.00030 -1.08497 D24 3.14104 0.00001 0.00079 -0.00009 0.00070 -3.14145 D25 -0.00004 0.00000 0.00005 -0.00007 -0.00002 -0.00006 D26 3.14154 0.00000 0.00002 -0.00002 0.00000 3.14154 D27 3.14150 0.00000 0.00001 0.00006 0.00008 3.14157 D28 -0.00010 0.00000 -0.00002 0.00011 0.00009 -0.00001 D29 0.00015 0.00000 -0.00009 -0.00003 -0.00012 0.00003 D30 -3.14144 0.00000 -0.00010 0.00000 -0.00011 -3.14154 D31 -3.14144 0.00000 -0.00006 -0.00008 -0.00014 -3.14157 D32 0.00016 0.00000 -0.00007 -0.00005 -0.00012 0.00004 D33 0.00000 0.00000 -0.00004 0.00008 0.00004 0.00004 D34 -3.14156 0.00000 -0.00001 -0.00004 -0.00005 3.14158 D35 3.14159 0.00000 -0.00002 0.00005 0.00003 -3.14157 D36 0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00003 D37 0.00055 0.00000 -0.00019 -0.00024 -0.00042 0.00013 D38 1.93637 -0.00025 -0.00066 -0.00003 -0.00068 1.93569 D39 -1.93483 0.00025 -0.00078 -0.00002 -0.00080 -1.93563 D40 -2.14874 -0.00003 -0.00029 -0.00002 -0.00031 -2.14905 D41 -0.21292 -0.00027 -0.00077 0.00019 -0.00057 -0.21350 D42 2.19906 0.00023 -0.00089 0.00020 -0.00069 2.19837 D43 2.14925 0.00002 -0.00021 -0.00004 -0.00025 2.14900 D44 -2.19811 -0.00023 -0.00069 0.00017 -0.00051 -2.19863 D45 0.21387 0.00027 -0.00081 0.00018 -0.00063 0.21324 D46 0.00060 0.00000 -0.00073 0.00008 -0.00065 -0.00005 D47 -1.38866 0.00031 -0.00108 0.00028 -0.00080 -1.38946 D48 1.39012 -0.00030 -0.00122 0.00027 -0.00094 1.38918 D49 2.14835 -0.00003 -0.00034 0.00001 -0.00033 2.14802 D50 0.75908 0.00028 -0.00069 0.00022 -0.00048 0.75860 D51 -2.74532 -0.00033 -0.00083 0.00021 -0.00062 -2.74594 D52 -2.14761 0.00002 -0.00035 -0.00001 -0.00037 -2.14798 D53 2.74631 0.00033 -0.00071 0.00019 -0.00052 2.74579 D54 -0.75810 -0.00028 -0.00084 0.00018 -0.00066 -0.75875 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-4.040640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4256 -DE/DX = 0.0009 ! ! R2 R(1,6) 1.3688 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.5222 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.5224 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.421 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4209 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0845 -DE/DX = 0.0 ! ! R13 R(7,13) 1.105 -DE/DX = 0.0 ! ! R14 R(7,16) 1.105 -DE/DX = 0.0 ! ! R15 R(7,17) 2.376 -DE/DX = 0.0303 ! ! R16 R(8,14) 1.1028 -DE/DX = 0.0 ! ! R17 R(8,15) 1.1029 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3874 -DE/DX = 0.0279 ! ! R19 R(17,18) 1.4173 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4173 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.4735 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 93.0721 -DE/DX = 0.001 ! ! A3 A(6,1,7) 144.4543 -DE/DX = -0.0009 ! ! A4 A(1,2,3) 122.3811 -DE/DX = -0.0004 ! ! A5 A(1,2,8) 92.828 -DE/DX = 0.0015 ! ! A6 A(3,2,8) 144.7908 -DE/DX = -0.0012 ! ! A7 A(2,3,4) 115.6767 -DE/DX = 0.0003 ! ! A8 A(2,3,9) 123.4471 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 120.8762 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 121.9157 -DE/DX = 0.0 ! ! A11 A(3,4,10) 118.4303 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.654 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9333 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.6602 -DE/DX = 0.0 ! ! A15 A(6,5,11) 118.4065 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.6196 -DE/DX = 0.0002 ! ! A17 A(1,6,12) 123.4451 -DE/DX = -0.0001 ! ! A18 A(5,6,12) 120.9353 -DE/DX = -0.0001 ! ! A19 A(1,7,13) 110.0235 -DE/DX = 0.0001 ! ! A20 A(1,7,16) 110.038 -DE/DX = 0.0001 ! ! A21 A(1,7,17) 157.9372 -DE/DX = -0.0003 ! ! A22 A(13,7,16) 111.7662 -DE/DX = 0.0 ! ! A23 A(13,7,17) 81.3514 -DE/DX = 0.0001 ! ! A24 A(16,7,17) 81.3241 -DE/DX = 0.0001 ! ! A25 A(2,8,14) 110.6531 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 110.6227 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 157.3613 -DE/DX = 0.0003 ! ! A28 A(14,8,15) 111.7041 -DE/DX = 0.0 ! ! A29 A(14,8,17) 80.938 -DE/DX = -0.0001 ! ! A30 A(15,8,17) 80.9801 -DE/DX = -0.0001 ! ! A31 A(7,17,8) 38.8014 -DE/DX = -0.0026 ! ! A32 A(7,17,18) 99.6665 -DE/DX = 0.0007 ! ! A33 A(7,17,19) 99.6581 -DE/DX = 0.0007 ! ! A34 A(8,17,18) 110.571 -DE/DX = -0.0001 ! ! A35 A(8,17,19) 110.5492 -DE/DX = -0.0001 ! ! A36 A(18,17,19) 134.1281 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0214 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9598 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0092 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0279 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0145 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9837 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9935 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0047 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 118.1773 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -118.2478 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0569 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -61.8404 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 61.7344 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9253 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0119 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9913 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9556 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0412 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -117.8676 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 117.791 -DE/DX = 0.0001 ! ! D21 D(1,2,8,17) -0.0593 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 62.1598 -DE/DX = -0.0001 ! ! D23 D(3,2,8,15) -62.1815 -DE/DX = 0.0001 ! ! D24 D(3,2,8,17) -180.0318 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0024 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9972 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9945 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0085 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.991 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9911 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.002 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0004 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0014 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0317 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 110.9458 -DE/DX = -0.0003 ! ! D39 D(1,7,17,19) -110.8578 -DE/DX = 0.0003 ! ! D40 D(13,7,17,8) -123.1137 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -12.1996 -DE/DX = -0.0003 ! ! D42 D(13,7,17,19) 125.9968 -DE/DX = 0.0002 ! ! D43 D(16,7,17,8) 123.1432 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -125.9427 -DE/DX = -0.0002 ! ! D45 D(16,7,17,19) 12.2537 -DE/DX = 0.0003 ! ! D46 D(2,8,17,7) 0.0344 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -79.5646 -DE/DX = 0.0003 ! ! D48 D(2,8,17,19) 79.6479 -DE/DX = -0.0003 ! ! D49 D(14,8,17,7) 123.0913 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) 43.4923 -DE/DX = 0.0003 ! ! D51 D(14,8,17,19) -157.2951 -DE/DX = -0.0003 ! ! D52 D(15,8,17,7) -123.0492 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 157.3518 -DE/DX = 0.0003 ! ! D54 D(15,8,17,19) -43.4357 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057676 -0.499997 -0.083438 2 6 0 -0.648468 -0.462576 0.128912 3 6 0 0.048810 0.711892 0.215248 4 6 0 -0.722699 1.897396 0.079176 5 6 0 -2.097325 1.860245 -0.128248 6 6 0 -2.811273 0.634906 -0.216150 7 6 0 -2.102536 -2.021426 -0.065312 8 6 0 -0.538317 -1.980405 0.169654 9 1 0 1.120012 0.760515 0.376477 10 1 0 -0.212752 2.857878 0.140707 11 1 0 -2.652867 2.791986 -0.227652 12 1 0 -3.883553 0.624819 -0.378295 13 1 0 -2.734930 -2.371363 0.770510 14 1 0 -0.170793 -2.317466 1.153276 15 1 0 0.100817 -2.345689 -0.651626 16 1 0 -2.462659 -2.401214 -1.038502 17 16 0 -1.285243 -4.246710 0.093729 18 8 0 -1.860138 -4.623364 1.333217 19 8 0 -1.470903 -4.664644 -1.247731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.448504 1.368585 0.000000 4 C 2.748836 2.361663 1.420972 0.000000 5 C 2.361000 2.749694 2.458170 1.390684 0.000000 6 C 1.368768 2.449748 2.893459 2.458300 1.420881 7 C 1.522198 2.140572 3.489703 4.157161 3.882184 8 C 2.136379 1.522365 2.755950 3.883236 4.155699 9 H 3.449364 2.164431 1.084359 2.185514 3.437355 10 H 3.837878 3.348941 2.163152 1.089201 2.149238 11 H 3.348462 3.838870 3.438314 2.149414 1.089334 12 H 2.164712 3.450430 3.977858 3.437984 2.186186 13 H 2.165621 2.899732 4.190941 4.769625 4.372735 14 H 2.897064 2.172121 3.178857 4.384444 4.775677 15 H 2.896292 2.171815 3.178518 4.383608 4.774477 16 H 2.165823 2.900425 4.191753 4.770191 4.372878 17 S 3.829608 3.837498 5.136360 6.169822 6.164710 18 O 4.364412 4.497850 5.775716 6.736965 6.650513 19 O 4.363962 4.497657 5.775550 6.736532 6.649798 6 7 8 9 10 6 C 0.000000 7 C 2.753391 0.000000 8 C 3.486406 1.582299 0.000000 9 H 3.977687 4.280092 3.210214 0.000000 10 H 3.438206 5.236538 4.849310 2.496153 0.000000 11 H 2.162918 4.847489 5.234967 4.327408 2.468641 12 H 1.084517 3.205089 4.275283 5.061992 4.327897 13 H 3.164962 1.104979 2.310624 4.982420 5.839777 14 H 4.190938 2.303090 1.102813 3.426888 5.273636 15 H 4.189733 2.302971 1.102917 3.426990 5.272877 16 H 3.164779 1.105001 2.310803 4.983396 5.840434 17 S 5.123961 2.375953 2.387426 5.562149 7.185236 18 O 5.563686 2.963903 3.175897 6.227584 7.752738 19 O 5.562912 2.963727 3.175506 6.227620 7.752358 11 12 13 14 15 11 H 0.000000 12 H 2.496777 0.000000 13 H 5.259585 3.408255 0.000000 14 H 5.845866 4.978688 2.593109 0.000000 15 H 5.844504 4.977332 3.172474 1.825442 0.000000 16 H 5.259561 3.407594 1.829631 3.172310 2.593099 17 S 7.177529 5.541283 2.465066 2.467108 2.467913 18 O 7.619196 5.879363 2.480606 2.864163 3.601770 19 O 7.618328 5.878369 3.306085 3.600606 2.864122 16 17 18 19 16 H 0.000000 17 S 2.464571 0.000000 18 O 3.305455 1.417287 0.000000 19 O 2.480014 1.417270 2.610460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122200 -0.682689 -0.000444 2 6 0 1.185407 0.741518 -0.000045 3 6 0 2.372542 1.422499 0.000120 4 6 0 3.543837 0.617994 0.000135 5 6 0 3.481537 -0.771294 0.000039 6 6 0 2.243229 -1.468069 -0.000257 7 6 0 -0.399932 -0.696797 -0.000658 8 6 0 -0.330279 0.883968 0.000526 9 1 0 2.440762 2.504709 0.000285 10 1 0 4.513575 1.113944 0.000217 11 1 0 4.403042 -1.352222 0.000202 12 1 0 2.213523 -2.552179 -0.000296 13 1 0 -0.773596 -1.190265 -0.915996 14 1 0 -0.672729 1.400877 -0.911466 15 1 0 -0.671683 1.399216 0.913975 16 1 0 -0.774110 -1.191859 0.913635 17 16 0 -2.610077 0.175219 0.000161 18 8 0 -3.014595 -0.200393 -1.305206 19 8 0 -3.014004 -0.201919 1.305253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9349743 0.4687670 0.4454384 ********************************************************************** 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 -- -1.19214 -1.13783 -1.11066 -1.06191 -0.96491 Alpha occ. eigenvalues -- -0.89689 -0.84669 -0.78858 -0.73215 -0.72983 Alpha occ. eigenvalues -- -0.64517 -0.61449 -0.58652 -0.57467 -0.55710 Alpha occ. eigenvalues -- -0.54674 -0.54286 -0.51033 -0.50432 -0.49663 Alpha occ. eigenvalues -- -0.48176 -0.47837 -0.44027 -0.43894 -0.43784 Alpha occ. eigenvalues -- -0.42998 -0.36488 -0.35125 -0.34676 Alpha virt. eigenvalues -- -0.02000 0.00472 0.00575 0.01603 0.08875 Alpha virt. eigenvalues -- 0.09389 0.09966 0.11054 0.11872 0.16237 Alpha virt. eigenvalues -- 0.17025 0.17600 0.17758 0.18076 0.18925 Alpha virt. eigenvalues -- 0.19402 0.19818 0.20536 0.20745 0.20893 Alpha virt. eigenvalues -- 0.21763 0.22317 0.22534 0.29242 0.30120 Alpha virt. eigenvalues -- 0.30502 0.31409 0.34311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.999945 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027871 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166480 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.330319 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.275656 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853259 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842843 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.823628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823629 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830343 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.607577 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.607589 Mulliken charges: 1 1 C 0.000055 2 C -0.027871 3 C -0.157995 4 C -0.143728 5 C -0.136510 6 C -0.166480 7 C -0.330319 8 C -0.275656 9 H 0.154620 10 H 0.146741 11 H 0.146523 12 H 0.157157 13 H 0.176372 14 H 0.163098 15 H 0.163131 16 H 0.176371 17 S 1.169657 18 O -0.607577 19 O -0.607589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000055 2 C -0.027871 3 C -0.003375 4 C 0.003013 5 C 0.010013 6 C -0.009323 7 C 0.022425 8 C 0.050573 17 S 1.169657 18 O -0.607577 19 O -0.607589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9232 Y= 1.7968 Z= 0.0010 Tot= 3.4313 N-N= 3.292920079610D+02 E-N=-5.867379018260D+02 KE=-3.422471691308D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C8H8O2S1|MDE14|11-Dec-201 6|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-2.0576760483,-0.4999968817,-0.083437 6701|C,-0.6484675994,-0.4625760282,0.1289117914|C,0.0488095569,0.71189 20663,0.2152478349|C,-0.7226989932,1.8973960039,0.0791763802|C,-2.0973 252461,1.8602445964,-0.1282481154|C,-2.8112733573,0.634906371,-0.21615 00467|C,-2.1025357802,-2.0214258062,-0.0653119198|C,-0.5383172541,-1.9 804045579,0.1696538619|H,1.1200122091,0.7605152894,0.376476892|H,-0.21 27522864,2.8578782271,0.140707486|H,-2.6528668587,2.7919856769,-0.2276 516784|H,-3.8835533232,0.6248191084,-0.378294747|H,-2.7349299217,-2.37 1363461,0.7705104327|H,-0.1707930175,-2.3174657534,1.1532755502|H,0.10 08169611,-2.3456890516,-0.6516261851|H,-2.4626586966,-2.4012144833,-1. 0385024318|S,-1.2852425582,-4.2467100539,0.093729087|O,-1.8601377693,- 4.6233642384,1.3332168872|O,-1.4709030069,-4.6646441039,-1.2477312394| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0002176|RMSD=3.286e-009|RMSF= 9.165e-003|Dipole=0.7222024,1.1369418,0.090472|PG=C01 [X(C8H8O2S1)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 19:38:48 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0576760483,-0.4999968817,-0.0834376701 C,0,-0.6484675994,-0.4625760282,0.1289117914 C,0,0.0488095569,0.7118920663,0.2152478349 C,0,-0.7226989932,1.8973960039,0.0791763802 C,0,-2.0973252461,1.8602445964,-0.1282481154 C,0,-2.8112733573,0.634906371,-0.2161500467 C,0,-2.1025357802,-2.0214258062,-0.0653119198 C,0,-0.5383172541,-1.9804045579,0.1696538619 H,0,1.1200122091,0.7605152894,0.376476892 H,0,-0.2127522864,2.8578782271,0.140707486 H,0,-2.6528668587,2.7919856769,-0.2276516784 H,0,-3.8835533232,0.6248191084,-0.378294747 H,0,-2.7349299217,-2.371363461,0.7705104327 H,0,-0.1707930175,-2.3174657534,1.1532755502 H,0,0.1008169611,-2.3456890516,-0.6516261851 H,0,-2.4626586966,-2.4012144833,-1.0385024318 S,0,-1.2852425582,-4.2467100539,0.093729087 O,0,-1.8601377693,-4.6233642384,1.3332168872 O,0,-1.4709030069,-4.6646441039,-1.2477312394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4256 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3688 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3686 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5224 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.421 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4209 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.105 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.105 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.376 frozen, calculate D2E/DX2 analyt! ! R16 R(8,14) 1.1028 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.1029 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3874 frozen, calculate D2E/DX2 analyt! ! R19 R(17,18) 1.4173 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4173 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.4735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 93.0721 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 144.4543 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.3811 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 92.828 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 144.7908 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6767 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 123.4471 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.8762 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9157 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 118.4303 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.654 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9333 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.6602 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 118.4065 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 115.6196 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 123.4451 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.9353 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 110.0235 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 110.038 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 157.9372 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7662 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 81.3514 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 81.3241 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 110.6531 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 110.6227 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 157.3613 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.7041 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 80.938 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 80.9801 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 38.8014 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 99.6665 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 99.6581 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.571 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.5492 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 134.1281 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0214 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9598 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9908 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0279 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0145 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9837 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9935 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0047 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 118.1773 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -118.2478 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0569 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -61.8404 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 61.7344 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9253 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0119 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9913 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9556 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0412 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -117.8676 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 117.791 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -0.0593 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 62.1598 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -62.1815 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 179.9682 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0024 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9972 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9945 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0085 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.991 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9911 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0094 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.998 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9996 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0014 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0317 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 110.9458 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -110.8578 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -123.1137 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -12.1996 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 125.9968 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 123.1432 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -125.9427 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 12.2537 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) 0.0344 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -79.5646 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 79.6479 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 123.0913 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 43.4923 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -157.2951 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -123.0492 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 157.3518 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -43.4357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057676 -0.499997 -0.083438 2 6 0 -0.648468 -0.462576 0.128912 3 6 0 0.048810 0.711892 0.215248 4 6 0 -0.722699 1.897396 0.079176 5 6 0 -2.097325 1.860245 -0.128248 6 6 0 -2.811273 0.634906 -0.216150 7 6 0 -2.102536 -2.021426 -0.065312 8 6 0 -0.538317 -1.980405 0.169654 9 1 0 1.120012 0.760515 0.376477 10 1 0 -0.212752 2.857878 0.140707 11 1 0 -2.652867 2.791986 -0.227652 12 1 0 -3.883553 0.624819 -0.378295 13 1 0 -2.734930 -2.371363 0.770510 14 1 0 -0.170793 -2.317466 1.153276 15 1 0 0.100817 -2.345689 -0.651626 16 1 0 -2.462659 -2.401214 -1.038502 17 16 0 -1.285243 -4.246710 0.093729 18 8 0 -1.860138 -4.623364 1.333217 19 8 0 -1.470903 -4.664644 -1.247731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.448504 1.368585 0.000000 4 C 2.748836 2.361663 1.420972 0.000000 5 C 2.361000 2.749694 2.458170 1.390684 0.000000 6 C 1.368768 2.449748 2.893459 2.458300 1.420881 7 C 1.522198 2.140572 3.489703 4.157161 3.882184 8 C 2.136379 1.522365 2.755950 3.883236 4.155699 9 H 3.449364 2.164431 1.084359 2.185514 3.437355 10 H 3.837878 3.348941 2.163152 1.089201 2.149238 11 H 3.348462 3.838870 3.438314 2.149414 1.089334 12 H 2.164712 3.450430 3.977858 3.437984 2.186186 13 H 2.165621 2.899732 4.190941 4.769625 4.372735 14 H 2.897064 2.172121 3.178857 4.384444 4.775677 15 H 2.896292 2.171815 3.178518 4.383608 4.774477 16 H 2.165823 2.900425 4.191753 4.770191 4.372878 17 S 3.829608 3.837498 5.136360 6.169822 6.164710 18 O 4.364412 4.497850 5.775716 6.736965 6.650513 19 O 4.363962 4.497657 5.775550 6.736532 6.649798 6 7 8 9 10 6 C 0.000000 7 C 2.753391 0.000000 8 C 3.486406 1.582299 0.000000 9 H 3.977687 4.280092 3.210214 0.000000 10 H 3.438206 5.236538 4.849310 2.496153 0.000000 11 H 2.162918 4.847489 5.234967 4.327408 2.468641 12 H 1.084517 3.205089 4.275283 5.061992 4.327897 13 H 3.164962 1.104979 2.310624 4.982420 5.839777 14 H 4.190938 2.303090 1.102813 3.426888 5.273636 15 H 4.189733 2.302971 1.102917 3.426990 5.272877 16 H 3.164779 1.105001 2.310803 4.983396 5.840434 17 S 5.123961 2.375953 2.387426 5.562149 7.185236 18 O 5.563686 2.963903 3.175897 6.227584 7.752738 19 O 5.562912 2.963727 3.175506 6.227620 7.752358 11 12 13 14 15 11 H 0.000000 12 H 2.496777 0.000000 13 H 5.259585 3.408255 0.000000 14 H 5.845866 4.978688 2.593109 0.000000 15 H 5.844504 4.977332 3.172474 1.825442 0.000000 16 H 5.259561 3.407594 1.829631 3.172310 2.593099 17 S 7.177529 5.541283 2.465066 2.467108 2.467913 18 O 7.619196 5.879363 2.480606 2.864163 3.601770 19 O 7.618328 5.878369 3.306085 3.600606 2.864122 16 17 18 19 16 H 0.000000 17 S 2.464571 0.000000 18 O 3.305455 1.417287 0.000000 19 O 2.480014 1.417270 2.610460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122200 -0.682689 -0.000444 2 6 0 1.185407 0.741518 -0.000045 3 6 0 2.372542 1.422499 0.000120 4 6 0 3.543837 0.617994 0.000135 5 6 0 3.481537 -0.771294 0.000039 6 6 0 2.243229 -1.468069 -0.000257 7 6 0 -0.399932 -0.696797 -0.000658 8 6 0 -0.330279 0.883968 0.000526 9 1 0 2.440762 2.504709 0.000285 10 1 0 4.513575 1.113944 0.000217 11 1 0 4.403042 -1.352222 0.000202 12 1 0 2.213523 -2.552179 -0.000296 13 1 0 -0.773596 -1.190265 -0.915996 14 1 0 -0.672729 1.400877 -0.911466 15 1 0 -0.671683 1.399216 0.913975 16 1 0 -0.774110 -1.191859 0.913635 17 16 0 -2.610077 0.175219 0.000161 18 8 0 -3.014595 -0.200393 -1.305206 19 8 0 -3.014004 -0.201919 1.305253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9349743 0.4687670 0.4454384 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 329.2920079610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Curiousity\90deg rotated cheletropic reaction _optmin_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) = 0.217642743621E-03 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 1.0000 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=2.40D-01 Max=3.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=5.61D-02 Max=7.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.56D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.69D-03 Max=2.75D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.93D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.03D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=5.05D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=1.46D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=2.48D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.41D-07 Max=5.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.58D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.21D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.15D-09 Max=3.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 83.41 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 -- -1.19214 -1.13783 -1.11066 -1.06191 -0.96491 Alpha occ. eigenvalues -- -0.89689 -0.84669 -0.78858 -0.73215 -0.72983 Alpha occ. eigenvalues -- -0.64517 -0.61449 -0.58652 -0.57467 -0.55710 Alpha occ. eigenvalues -- -0.54674 -0.54286 -0.51033 -0.50432 -0.49663 Alpha occ. eigenvalues -- -0.48176 -0.47837 -0.44027 -0.43894 -0.43784 Alpha occ. eigenvalues -- -0.42998 -0.36488 -0.35125 -0.34676 Alpha virt. eigenvalues -- -0.02000 0.00472 0.00575 0.01603 0.08875 Alpha virt. eigenvalues -- 0.09389 0.09966 0.11054 0.11872 0.16237 Alpha virt. eigenvalues -- 0.17025 0.17600 0.17758 0.18076 0.18925 Alpha virt. eigenvalues -- 0.19402 0.19818 0.20536 0.20745 0.20893 Alpha virt. eigenvalues -- 0.21763 0.22317 0.22534 0.29242 0.30120 Alpha virt. eigenvalues -- 0.30502 0.31409 0.34311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.999945 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027871 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166480 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.330319 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.275656 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853259 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842843 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.823628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823629 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830343 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.607577 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.607589 Mulliken charges: 1 1 C 0.000055 2 C -0.027871 3 C -0.157995 4 C -0.143728 5 C -0.136510 6 C -0.166480 7 C -0.330319 8 C -0.275656 9 H 0.154620 10 H 0.146741 11 H 0.146523 12 H 0.157157 13 H 0.176372 14 H 0.163098 15 H 0.163131 16 H 0.176371 17 S 1.169657 18 O -0.607577 19 O -0.607589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000055 2 C -0.027871 3 C -0.003375 4 C 0.003013 5 C 0.010013 6 C -0.009323 7 C 0.022425 8 C 0.050573 17 S 1.169657 18 O -0.607577 19 O -0.607589 APT charges: 1 1 C 0.036764 2 C -0.013979 3 C -0.169102 4 C -0.203733 5 C -0.185865 6 C -0.187943 7 C -0.471075 8 C -0.327308 9 H 0.188829 10 H 0.181174 11 H 0.179981 12 H 0.191344 13 H 0.176599 14 H 0.155790 15 H 0.155828 16 H 0.176574 17 S 1.588651 18 O -0.736293 19 O -0.736276 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036764 2 C -0.013979 3 C 0.019728 4 C -0.022559 5 C -0.005884 6 C 0.003401 7 C -0.117901 8 C -0.015690 17 S 1.588651 18 O -0.736293 19 O -0.736276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9232 Y= 1.7968 Z= 0.0010 Tot= 3.4313 N-N= 3.292920079610D+02 E-N=-5.867379018246D+02 KE=-3.422471691343D+01 Exact polarizability: 111.311 3.071 81.646 0.014 -0.011 57.265 Approx polarizability: 83.569 2.299 74.609 0.016 -0.017 59.867 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 --- -76.9615 -50.7703 -43.8870 -0.0115 -0.0090 -0.0022 Low frequencies --- 20.2905 47.4344 108.6641 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.6772309 89.8267199 421.8634093 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 -- -41.3848 -10.4093 107.6526 Red. masses -- 5.0440 6.9858 14.8137 Frc consts -- 0.0051 0.0004 0.1011 IR Inten -- 0.0028 1.6373 1.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.08 2 6 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.01 4 6 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 0.02 5 6 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.08 6 6 0.00 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 0.11 7 6 0.00 0.00 0.29 0.00 0.00 -0.17 0.00 0.00 0.11 8 6 0.00 0.00 0.29 0.00 0.00 0.08 0.00 0.00 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 -0.03 10 1 0.00 0.00 -0.33 0.00 0.00 0.21 0.00 0.00 -0.01 11 1 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 0.10 12 1 0.00 0.00 -0.06 0.00 0.00 -0.32 0.00 0.00 0.16 13 1 -0.03 -0.04 0.32 0.04 0.15 -0.27 -0.03 -0.07 0.16 14 1 -0.02 0.04 0.32 0.01 0.15 0.16 0.02 -0.01 0.04 15 1 0.02 -0.04 0.32 -0.01 -0.15 0.16 -0.02 0.00 0.04 16 1 0.03 0.04 0.32 -0.04 -0.15 -0.27 0.03 0.07 0.16 17 16 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.19 18 8 0.05 -0.06 -0.10 -0.09 -0.36 0.07 -0.63 0.13 -0.02 19 8 -0.05 0.06 -0.10 0.09 0.36 0.07 0.62 -0.12 -0.02 4 5 6 A A A Frequencies -- 108.9295 142.5094 189.5971 Red. masses -- 14.5241 5.6456 2.1116 Frc consts -- 0.1015 0.0676 0.0447 IR Inten -- 44.3578 2.9504 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.00 -0.02 0.17 0.00 0.00 0.00 0.01 2 6 0.08 -0.03 0.00 0.09 0.17 0.00 0.00 0.00 -0.03 3 6 0.06 0.01 0.00 0.19 0.01 0.00 0.00 0.00 0.10 4 6 0.09 0.06 0.00 0.10 -0.14 0.00 0.00 0.00 0.10 5 6 0.15 0.06 0.00 -0.05 -0.13 0.00 0.00 0.00 -0.08 6 6 0.17 0.01 0.00 -0.13 0.02 0.00 0.00 0.00 -0.11 7 6 0.12 -0.08 0.00 0.00 0.26 0.00 0.00 0.00 0.17 8 6 0.07 -0.09 0.00 0.07 0.25 0.00 0.00 0.00 -0.17 9 1 0.02 0.01 0.00 0.34 0.00 0.00 0.00 0.00 0.19 10 1 0.07 0.10 0.00 0.15 -0.25 0.00 0.00 0.00 0.22 11 1 0.17 0.09 0.00 -0.11 -0.24 0.00 0.00 0.00 -0.18 12 1 0.22 0.01 0.00 -0.28 0.03 0.00 0.00 0.00 -0.20 13 1 0.13 -0.07 -0.01 0.02 0.26 -0.02 -0.11 -0.24 0.35 14 1 0.03 -0.11 0.01 0.05 0.25 0.02 0.08 -0.24 -0.34 15 1 0.03 -0.11 -0.01 0.05 0.25 -0.02 -0.08 0.24 -0.34 16 1 0.13 -0.07 0.00 0.02 0.26 0.02 0.11 0.24 0.35 17 16 0.06 -0.31 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 8 -0.41 0.35 -0.03 -0.10 -0.13 0.02 0.00 -0.01 0.00 19 8 -0.42 0.35 0.03 -0.10 -0.13 -0.02 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 221.4614 259.4136 318.3001 Red. masses -- 13.7104 3.0841 18.3429 Frc consts -- 0.3962 0.1223 1.0949 IR Inten -- 33.4587 4.7063 122.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.09 0.00 0.00 0.00 0.18 -0.12 -0.02 0.00 2 6 0.14 -0.09 0.00 0.00 0.00 0.17 -0.11 -0.03 0.00 3 6 0.11 -0.03 0.00 0.00 0.00 0.15 -0.19 0.06 0.00 4 6 0.16 0.05 0.00 0.00 0.00 -0.13 -0.22 0.03 0.00 5 6 0.20 0.05 0.00 0.00 0.00 -0.14 -0.21 0.03 0.00 6 6 0.22 0.00 0.00 0.00 0.00 0.14 -0.16 -0.05 0.00 7 6 0.09 -0.05 0.00 0.00 0.00 -0.14 -0.07 -0.05 0.00 8 6 0.12 -0.09 0.00 0.00 0.00 -0.16 -0.03 0.04 0.00 9 1 0.04 -0.02 0.00 0.00 0.00 0.24 -0.23 0.06 0.00 10 1 0.13 0.10 0.00 0.00 0.00 -0.37 -0.20 0.02 0.00 11 1 0.22 0.08 0.00 0.00 0.00 -0.39 -0.19 0.07 0.00 12 1 0.30 0.00 0.00 0.00 0.00 0.23 -0.15 -0.04 0.00 13 1 0.01 -0.01 0.02 0.17 0.05 -0.24 0.00 -0.10 -0.02 14 1 0.15 -0.08 0.00 0.18 -0.09 -0.28 0.07 0.09 -0.03 15 1 0.15 -0.08 0.00 -0.18 0.09 -0.28 0.07 0.09 0.03 16 1 0.01 -0.01 -0.02 -0.17 -0.05 -0.24 0.00 -0.10 0.02 17 16 -0.14 0.33 0.00 0.00 0.00 0.01 0.62 0.08 0.00 18 8 -0.33 -0.25 0.18 -0.01 0.01 0.01 -0.18 -0.09 0.24 19 8 -0.33 -0.25 -0.18 0.01 -0.01 0.01 -0.18 -0.09 -0.24 10 11 12 A A A Frequencies -- 377.9107 459.1610 478.9184 Red. masses -- 2.5749 2.3479 4.0242 Frc consts -- 0.2167 0.2916 0.5438 IR Inten -- 9.4206 0.0013 0.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.13 0.06 0.23 0.00 2 6 0.00 0.00 0.19 0.00 0.00 -0.13 -0.04 0.23 0.00 3 6 0.00 0.00 -0.17 0.00 0.00 -0.08 0.09 0.06 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.19 0.02 -0.09 0.00 5 6 0.00 0.00 0.06 0.00 0.00 -0.19 -0.01 -0.09 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.08 -0.07 0.08 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.11 -0.21 0.00 8 6 0.00 0.00 -0.04 0.00 0.00 0.02 -0.14 -0.20 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.20 0.30 0.05 0.00 10 1 0.00 0.00 0.15 0.00 0.00 0.56 0.05 -0.16 0.00 11 1 0.00 0.00 0.15 0.00 0.00 -0.56 -0.06 -0.16 0.00 12 1 0.00 0.00 -0.58 0.00 0.00 0.20 -0.29 0.09 0.00 13 1 0.13 0.04 -0.11 0.14 0.09 -0.13 0.16 -0.30 0.04 14 1 0.14 -0.06 -0.12 -0.13 0.10 0.14 -0.20 -0.29 -0.04 15 1 -0.14 0.06 -0.12 0.13 -0.10 0.14 -0.20 -0.29 0.04 16 1 -0.13 -0.04 -0.12 -0.14 -0.09 -0.13 0.16 -0.30 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 558.0710 582.8167 643.1310 Red. masses -- 7.0941 6.3123 2.7891 Frc consts -- 1.3018 1.2633 0.6797 IR Inten -- 4.4001 0.4132 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.03 0.00 -0.23 -0.04 0.00 0.00 0.00 0.25 2 6 0.18 0.03 0.00 0.22 -0.06 0.00 0.00 0.00 -0.25 3 6 -0.04 0.34 0.00 0.21 0.06 0.00 0.00 0.00 0.10 4 6 -0.26 0.03 0.00 0.25 0.15 0.00 0.00 0.00 -0.08 5 6 -0.27 0.00 0.00 -0.22 0.18 0.00 0.00 0.00 0.08 6 6 -0.08 -0.32 0.00 -0.20 0.10 0.00 0.00 0.00 -0.10 7 6 0.23 0.00 0.00 -0.20 -0.15 0.00 0.00 0.00 0.03 8 6 0.23 -0.05 0.00 0.17 -0.16 0.00 0.00 0.00 -0.03 9 1 -0.04 0.32 0.00 0.06 0.07 0.00 0.00 0.00 0.42 10 1 -0.15 -0.17 0.00 0.33 -0.04 0.00 0.00 0.00 -0.26 11 1 -0.15 0.17 0.00 -0.33 -0.02 0.00 0.00 0.00 0.26 12 1 -0.10 -0.30 0.00 -0.06 0.09 0.00 0.00 0.00 -0.42 13 1 0.18 0.03 0.01 -0.22 -0.15 0.01 0.24 0.09 -0.14 14 1 0.19 -0.07 0.01 0.20 -0.16 -0.01 -0.24 0.10 0.14 15 1 0.19 -0.07 -0.01 0.20 -0.16 0.01 0.24 -0.10 0.14 16 1 0.18 0.03 -0.01 -0.22 -0.15 -0.01 -0.24 -0.09 -0.14 17 16 -0.07 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 776.9790 818.9135 831.7461 Red. masses -- 1.1384 1.2180 5.7692 Frc consts -- 0.4049 0.4813 2.3515 IR Inten -- 7.2237 95.4643 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.11 -0.02 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.05 -0.10 -0.01 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.02 0.05 -0.21 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.06 0.27 0.15 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.06 -0.26 0.17 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.02 -0.06 -0.22 0.00 7 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.24 0.06 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 0.05 -0.24 0.07 0.00 9 1 0.00 0.00 -0.28 0.00 0.00 -0.24 -0.11 -0.18 0.00 10 1 0.00 0.00 -0.37 0.00 0.00 -0.47 0.30 0.03 0.00 11 1 0.00 0.00 -0.36 0.00 0.00 -0.47 -0.29 0.07 0.00 12 1 0.00 0.00 -0.28 0.00 0.00 -0.24 0.11 -0.20 0.00 13 1 -0.14 -0.30 0.19 0.06 0.28 -0.15 0.26 0.03 0.00 14 1 -0.11 0.30 0.19 0.03 -0.28 -0.15 -0.28 0.04 0.00 15 1 0.11 -0.30 0.19 -0.03 0.28 -0.15 -0.28 0.04 0.00 16 1 0.14 0.30 0.19 -0.06 -0.28 -0.15 0.26 0.03 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 901.7620 919.1259 951.4780 Red. masses -- 1.2945 5.0979 1.5148 Frc consts -- 0.6202 2.5374 0.8080 IR Inten -- 0.0013 11.7244 5.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.06 0.04 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.02 -0.07 -0.03 0.00 0.00 0.00 0.03 3 6 0.00 0.00 -0.10 -0.14 -0.21 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 -0.05 -0.03 -0.03 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.05 -0.04 0.04 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.10 -0.12 0.21 0.00 0.00 0.00 -0.12 7 6 0.00 0.00 -0.02 0.28 -0.20 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.02 0.28 0.18 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.60 -0.30 -0.19 0.00 0.00 0.00 0.57 10 1 0.00 0.00 0.34 -0.15 0.19 0.00 0.00 0.00 -0.38 11 1 0.00 0.00 -0.34 -0.18 -0.17 0.00 0.00 0.00 -0.37 12 1 0.00 0.00 -0.60 -0.29 0.21 0.00 0.00 0.00 0.57 13 1 -0.06 -0.02 0.03 0.21 -0.14 0.01 0.04 -0.06 0.01 14 1 0.06 -0.03 -0.03 0.22 0.12 0.00 0.05 0.06 0.01 15 1 -0.06 0.03 -0.03 0.22 0.12 0.00 -0.05 -0.06 0.01 16 1 0.06 0.02 0.03 0.21 -0.14 -0.01 -0.04 0.06 0.01 17 16 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 979.6369 984.9420 1018.5096 Red. masses -- 1.6580 14.5161 3.7152 Frc consts -- 0.9375 8.2970 2.2707 IR Inten -- 0.0063 73.6300 0.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.03 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.08 -0.04 0.00 0.00 -0.11 -0.09 0.00 4 6 0.00 0.00 -0.15 -0.01 -0.03 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.15 0.02 0.01 0.00 0.02 0.03 0.00 6 6 0.00 0.00 -0.08 -0.04 0.06 0.00 -0.10 0.09 0.00 7 6 0.00 0.00 0.01 0.03 0.10 0.00 0.08 0.30 0.00 8 6 0.00 0.00 -0.01 0.04 -0.09 0.00 0.06 -0.31 0.00 9 1 0.00 0.00 -0.31 -0.03 -0.01 0.00 -0.23 -0.08 0.00 10 1 0.00 0.00 0.60 -0.04 0.05 0.00 -0.12 0.22 0.00 11 1 0.00 0.00 -0.61 -0.04 -0.08 0.00 -0.14 -0.20 0.00 12 1 0.00 0.00 0.32 -0.02 0.05 0.00 -0.22 0.09 0.00 13 1 0.03 0.02 -0.01 -0.04 0.16 -0.01 0.10 0.35 -0.07 14 1 -0.04 0.02 0.02 -0.08 -0.15 0.01 0.08 -0.34 -0.06 15 1 0.04 -0.02 0.02 -0.08 -0.15 -0.01 0.08 -0.34 0.06 16 1 -0.03 -0.02 -0.01 -0.04 0.16 0.01 0.10 0.35 0.07 17 16 0.00 0.00 0.00 -0.14 -0.14 0.00 0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.15 0.13 0.60 -0.01 -0.01 -0.05 19 8 0.00 0.00 0.00 0.15 0.13 -0.60 -0.01 -0.01 0.05 25 26 27 A A A Frequencies -- 1033.5932 1055.9356 1099.6663 Red. masses -- 1.9783 3.1302 3.7404 Frc consts -- 1.2452 2.0563 2.6650 IR Inten -- 0.0468 6.7219 1.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.06 0.20 0.00 -0.14 -0.15 0.00 2 6 0.00 0.00 0.11 0.04 -0.21 0.00 0.13 -0.16 0.00 3 6 0.00 0.00 -0.03 0.13 -0.08 0.00 0.03 0.18 0.00 4 6 0.00 0.00 0.00 -0.11 0.12 0.00 -0.01 -0.05 0.00 5 6 0.00 0.00 0.00 -0.12 -0.11 0.00 0.02 -0.06 0.00 6 6 0.00 0.00 0.03 0.14 0.07 0.00 -0.02 0.18 0.00 7 6 0.00 0.00 0.18 -0.04 0.03 0.00 0.21 0.03 0.00 8 6 0.00 0.00 -0.18 -0.05 -0.03 0.00 -0.20 0.04 0.00 9 1 0.00 0.00 0.09 -0.56 -0.03 0.00 -0.28 0.18 0.00 10 1 0.00 0.00 0.00 0.08 -0.23 0.00 0.18 -0.43 0.00 11 1 0.00 0.00 0.00 0.10 0.23 0.00 -0.23 -0.45 0.00 12 1 0.00 0.00 -0.08 -0.56 0.08 0.00 0.22 0.15 0.00 13 1 0.29 0.32 -0.17 0.09 -0.05 0.00 0.15 0.05 -0.02 14 1 -0.31 0.33 0.18 0.10 0.05 0.00 -0.15 0.05 0.01 15 1 0.31 -0.33 0.18 0.10 0.05 0.00 -0.16 0.05 -0.01 16 1 -0.29 -0.32 -0.17 0.09 -0.05 0.00 0.15 0.05 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1101.2714 1119.7645 1152.4619 Red. masses -- 1.7540 1.1088 1.0696 Frc consts -- 1.2533 0.8191 0.8370 IR Inten -- 3.6892 34.9472 6.4218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 2 6 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 3 6 0.06 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.03 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.02 8 6 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 9 1 0.59 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.00 10 1 0.01 -0.29 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.02 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.62 0.08 0.00 0.00 0.00 0.06 0.00 0.00 0.03 13 1 0.02 0.06 -0.01 -0.34 0.13 0.04 -0.47 0.38 0.02 14 1 0.01 -0.05 -0.01 -0.53 -0.28 0.03 0.27 0.25 0.00 15 1 0.01 -0.05 0.01 0.53 0.28 0.03 -0.27 -0.25 0.00 16 1 0.02 0.06 0.01 0.34 -0.13 0.04 0.47 -0.38 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1178.3646 1211.3534 1234.4433 Red. masses -- 1.2636 1.1288 1.2222 Frc consts -- 1.0338 0.9759 1.0973 IR Inten -- 2.6628 13.4400 12.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 2 6 0.05 -0.05 0.00 0.03 -0.04 0.00 0.05 -0.01 0.00 3 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 4 6 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 6 0.06 0.00 0.00 -0.03 0.03 0.00 0.00 0.06 0.00 8 6 -0.06 0.01 0.00 -0.05 -0.04 0.00 0.01 0.08 0.00 9 1 0.57 -0.04 0.00 0.21 -0.02 0.00 -0.20 0.00 0.00 10 1 -0.19 0.35 0.00 -0.22 0.40 0.00 -0.21 0.37 0.00 11 1 0.22 0.34 0.00 -0.26 -0.39 0.00 0.07 0.08 0.00 12 1 -0.57 0.01 0.00 0.19 0.00 0.00 0.27 -0.02 0.00 13 1 0.02 0.03 -0.01 0.15 -0.27 0.09 0.05 -0.29 0.16 14 1 -0.02 0.03 0.01 0.22 0.29 0.09 -0.19 -0.39 -0.19 15 1 -0.02 0.03 -0.01 0.22 0.29 -0.09 -0.19 -0.40 0.18 16 1 0.02 0.03 0.01 0.15 -0.27 -0.09 0.05 -0.29 -0.16 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1239.7685 1245.5675 1267.8172 Red. masses -- 1.2238 13.0827 1.2961 Frc consts -- 1.1082 11.9587 1.2275 IR Inten -- 2.7874 177.8874 23.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 3 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 4 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.06 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.00 7 6 0.00 -0.07 0.00 0.00 0.00 0.02 -0.03 0.06 0.00 8 6 0.01 0.04 0.00 0.00 0.00 0.02 0.04 0.05 0.00 9 1 0.16 0.00 0.00 0.00 0.00 -0.01 0.39 -0.02 0.00 10 1 -0.18 0.34 0.00 0.00 0.00 0.00 0.20 -0.35 0.00 11 1 -0.30 -0.46 0.00 0.00 0.00 0.00 -0.23 -0.33 0.00 12 1 0.02 0.00 0.00 0.00 0.00 -0.01 -0.40 0.02 0.00 13 1 -0.15 0.38 -0.17 0.31 -0.20 -0.02 -0.01 -0.26 0.17 14 1 -0.16 -0.18 -0.05 0.21 0.10 -0.01 -0.05 -0.23 -0.12 15 1 -0.16 -0.18 0.05 -0.21 -0.10 -0.01 -0.05 -0.23 0.12 16 1 -0.15 0.38 0.17 -0.31 0.21 -0.02 0.00 -0.26 -0.17 17 16 0.01 0.00 0.00 0.00 0.00 0.43 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.14 -0.12 -0.43 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.14 0.12 -0.43 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1299.0036 1303.6419 1406.2852 Red. masses -- 1.1348 1.1427 5.9436 Frc consts -- 1.1282 1.1442 6.9255 IR Inten -- 53.0363 48.0617 0.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.28 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.27 0.02 0.00 3 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.03 0.06 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.34 0.00 5 6 0.01 0.00 0.00 0.01 0.01 0.00 0.03 -0.35 0.00 6 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.07 0.00 7 6 -0.01 -0.03 0.00 -0.10 -0.01 0.00 0.13 0.08 0.00 8 6 -0.08 0.05 0.00 0.04 0.02 0.00 0.12 -0.09 0.00 9 1 0.04 0.00 0.00 0.07 0.00 0.00 0.40 0.07 0.00 10 1 0.03 -0.04 0.00 0.03 -0.05 0.00 0.21 0.00 0.00 11 1 0.03 0.03 0.00 0.02 0.02 0.00 0.21 -0.02 0.00 12 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.39 -0.10 0.00 13 1 0.10 0.11 -0.11 0.60 0.03 -0.30 0.18 -0.07 0.02 14 1 0.53 -0.20 -0.36 -0.18 -0.04 0.05 0.17 0.04 0.02 15 1 0.53 -0.21 0.36 -0.18 -0.04 -0.05 0.17 0.04 -0.02 16 1 0.10 0.11 0.11 0.60 0.03 0.30 0.18 -0.07 -0.02 17 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1437.1851 1471.9527 1710.7917 Red. masses -- 3.4833 4.7614 10.5033 Frc consts -- 4.2390 6.0782 18.1121 IR Inten -- 16.4663 2.6664 2.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 0.00 -0.09 0.06 0.00 0.43 -0.24 0.00 2 6 0.08 -0.24 0.00 0.09 0.05 0.00 -0.44 -0.18 0.00 3 6 -0.20 0.03 0.00 0.14 -0.18 0.00 0.41 0.14 0.00 4 6 0.08 0.05 0.00 -0.27 0.19 0.00 -0.08 0.03 0.00 5 6 0.07 -0.06 0.00 0.28 0.16 0.00 0.08 0.00 0.00 6 6 -0.20 -0.01 0.00 -0.16 -0.16 0.00 -0.40 0.18 0.00 7 6 0.00 -0.03 0.00 0.03 -0.02 0.00 -0.06 0.02 0.00 8 6 0.00 0.03 0.00 -0.03 -0.01 0.00 0.05 0.02 0.00 9 1 0.48 -0.04 0.00 -0.08 -0.13 0.00 -0.07 0.16 0.00 10 1 0.18 -0.18 0.00 0.16 -0.53 0.00 -0.06 0.12 0.00 11 1 0.19 0.17 0.00 -0.20 -0.51 0.00 0.08 0.12 0.00 12 1 0.49 -0.01 0.00 0.07 -0.14 0.00 0.09 0.16 0.00 13 1 -0.20 0.08 0.05 0.00 0.03 -0.02 -0.05 -0.02 0.07 14 1 -0.19 -0.06 0.05 -0.01 0.03 0.02 0.05 -0.02 -0.07 15 1 -0.19 -0.06 -0.05 -0.01 0.03 -0.02 0.05 -0.02 0.07 16 1 -0.20 0.08 -0.05 0.00 0.03 0.02 -0.05 -0.02 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1726.7019 2660.9211 2681.3524 Red. masses -- 10.6763 1.0890 1.0953 Frc consts -- 18.7546 4.5431 4.6396 IR Inten -- 0.0404 11.1709 119.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.16 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.13 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.11 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 -0.04 8 6 -0.10 0.05 0.00 0.00 0.00 0.04 0.00 0.00 -0.08 9 1 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 -0.01 0.23 0.29 0.49 0.13 0.17 0.27 14 1 -0.04 0.03 -0.01 -0.12 0.17 -0.28 0.21 -0.31 0.49 15 1 -0.04 0.03 0.01 0.12 -0.17 -0.28 -0.21 0.31 0.49 16 1 -0.04 -0.03 0.01 -0.23 -0.29 0.49 -0.13 -0.17 0.27 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2715.0918 2725.8930 2747.1810 Red. masses -- 1.0450 1.0473 1.0695 Frc consts -- 4.5386 4.5849 4.7555 IR Inten -- 74.9269 67.5767 14.1277 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.04 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.15 0.00 10 1 0.02 0.01 0.00 0.01 0.01 0.00 0.60 0.31 0.00 11 1 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.60 0.38 0.00 12 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 13 1 0.24 0.31 0.58 -0.04 -0.06 -0.11 0.00 0.00 0.00 14 1 0.04 -0.06 0.11 0.22 -0.32 0.58 0.00 0.00 0.00 15 1 0.04 -0.06 -0.11 0.21 -0.32 -0.57 0.00 0.00 0.00 16 1 0.24 0.31 -0.57 -0.04 -0.06 0.11 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2756.4360 2765.3863 2771.5912 Red. masses -- 1.0718 1.0744 1.0788 Frc consts -- 4.7980 4.8411 4.8828 IR Inten -- 101.7885 250.1496 46.7883 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 0.02 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 4 6 -0.05 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 5 6 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 6 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.32 0.00 0.04 0.67 0.00 0.04 0.65 0.00 10 1 0.57 0.30 0.00 0.13 0.06 0.00 0.29 0.15 0.00 11 1 0.51 -0.33 0.00 -0.15 0.09 0.00 0.26 -0.17 0.00 12 1 0.01 0.32 0.00 0.02 0.70 0.00 -0.02 -0.60 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 15 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 614.908683849.975324051.60678 X 1.00000 -0.00055 0.00000 Y 0.00055 1.00000 0.00008 Z 0.00000 -0.00008 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) 0.14086 0.02250 0.02138 Rotational constants (GHZ): 2.93497 0.46877 0.44544 2 imaginary frequencies ignored. Zero-point vibrational energy 351405.4 (Joules/Mol) 83.98789 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.89 156.73 205.04 272.79 318.63 (Kelvin) 373.24 457.96 543.73 660.63 689.06 802.94 838.54 925.32 1117.90 1178.23 1196.70 1297.43 1322.42 1368.96 1409.48 1417.11 1465.41 1487.11 1519.25 1582.17 1584.48 1611.09 1658.13 1695.40 1742.87 1776.09 1783.75 1792.09 1824.10 1868.97 1875.65 2023.33 2067.79 2117.81 2461.44 2484.34 3828.47 3857.86 3906.41 3921.95 3952.58 3965.89 3978.77 3987.70 Zero-point correction= 0.133843 (Hartree/Particle) Thermal correction to Energy= 0.142846 Thermal correction to Enthalpy= 0.143790 Thermal correction to Gibbs Free Energy= 0.098963 Sum of electronic and zero-point Energies= 0.134061 Sum of electronic and thermal Energies= 0.143064 Sum of electronic and thermal Enthalpies= 0.144008 Sum of electronic and thermal Free Energies= 0.099181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.637 34.052 94.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.640 Vibrational 87.860 28.090 22.442 Vibration 1 0.606 1.943 3.311 Vibration 2 0.606 1.942 3.288 Vibration 3 0.616 1.911 2.770 Vibration 4 0.633 1.854 2.232 Vibration 5 0.648 1.808 1.947 Vibration 6 0.668 1.747 1.666 Vibration 7 0.705 1.639 1.319 Vibration 8 0.748 1.517 1.048 Vibration 9 0.817 1.341 0.769 Vibration 10 0.835 1.297 0.713 Vibration 11 0.914 1.122 0.528 Vibration 12 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.302152D-45 -45.519774 -104.813153 Total V=0 0.110588D+17 16.043707 36.942001 Vib (Bot) 0.318359D-59 -59.497082 -136.997095 Vib (Bot) 1 0.190346D+01 0.279545 0.643675 Vib (Bot) 2 0.188065D+01 0.274308 0.631617 Vib (Bot) 3 0.142585D+01 0.154074 0.354768 Vib (Bot) 4 0.105576D+01 0.023567 0.054264 Vib (Bot) 5 0.892626D+00 -0.049330 -0.113587 Vib (Bot) 6 0.748950D+00 -0.125547 -0.289084 Vib (Bot) 7 0.591182D+00 -0.228279 -0.525632 Vib (Bot) 8 0.479132D+00 -0.319544 -0.735778 Vib (Bot) 9 0.370689D+00 -0.430990 -0.992391 Vib (Bot) 10 0.349541D+00 -0.456502 -1.051134 Vib (Bot) 11 0.279022D+00 -0.554361 -1.276463 Vib (Bot) 12 0.260720D+00 -0.583825 -1.344307 Vib (V=0) 0.116520D+03 2.066399 4.758059 Vib (V=0) 1 0.246804D+01 0.392352 0.903423 Vib (V=0) 2 0.244598D+01 0.388453 0.894446 Vib (V=0) 3 0.201098D+01 0.303407 0.698620 Vib (V=0) 4 0.166818D+01 0.222242 0.511731 Vib (V=0) 5 0.152312D+01 0.182735 0.420763 Vib (V=0) 6 0.140051D+01 0.146287 0.336839 Vib (V=0) 7 0.127427D+01 0.105262 0.242374 Vib (V=0) 8 0.119251D+01 0.076461 0.176059 Vib (V=0) 9 0.112242D+01 0.050157 0.115490 Vib (V=0) 10 0.111006D+01 0.045348 0.104418 Vib (V=0) 11 0.107258D+01 0.030432 0.070072 Vib (V=0) 12 0.106389D+01 0.026898 0.061935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.110865D+07 6.044794 13.918653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020992 0.000005943 -0.000005233 2 6 -0.000013897 -0.000005756 -0.000009347 3 6 -0.000002618 -0.000002447 -0.000004670 4 6 0.000000782 0.000002190 0.000007427 5 6 -0.000000962 0.000000974 0.000000890 6 6 -0.000001185 -0.000001687 0.000005529 7 6 -0.010597529 0.028834921 -0.002078301 8 6 0.008727244 0.026469317 0.000868020 9 1 0.000002403 0.000002893 -0.000001079 10 1 0.000001979 -0.000003394 -0.000002579 11 1 -0.000001207 -0.000002639 0.000001165 12 1 -0.000002019 0.000001150 0.000002973 13 1 -0.000011804 -0.000011408 0.000008241 14 1 0.000010175 0.000010203 0.000020350 15 1 -0.000006939 -0.000012752 0.000016741 16 1 -0.000001745 0.000014993 -0.000000601 17 16 0.001882696 -0.055291969 0.001190548 18 8 -0.000003000 0.000000766 0.000001404 19 8 -0.000003365 -0.000011298 -0.000021479 ------------------------------------------------------------------- Cartesian Forces: Max 0.055291969 RMS 0.009164950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030258773 RMS 0.003942159 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 --- 0.00030 0.00112 0.00516 0.00612 0.00690 Eigenvalues --- 0.01052 0.01223 0.01295 0.01547 0.02199 Eigenvalues --- 0.02261 0.02759 0.02814 0.02873 0.03263 Eigenvalues --- 0.03289 0.03329 0.03748 0.08899 0.09348 Eigenvalues --- 0.09848 0.09869 0.10061 0.10380 0.10728 Eigenvalues --- 0.10980 0.11918 0.15170 0.15618 0.18747 Eigenvalues --- 0.21784 0.23223 0.24989 0.25196 0.26016 Eigenvalues --- 0.26331 0.26524 0.27822 0.28144 0.30353 Eigenvalues --- 0.33568 0.36877 0.47665 0.50939 0.53839 Eigenvalues --- 0.54381 0.58793 0.67907 0.902961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045106 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69401 0.00094 0.00000 -0.00005 -0.00005 2.69396 R2 2.58660 0.00007 0.00000 0.00001 0.00001 2.58660 R3 2.87654 -0.00025 0.00000 0.00002 0.00002 2.87656 R4 2.58625 0.00010 0.00000 0.00001 0.00001 2.58626 R5 2.87685 0.00033 0.00000 -0.00003 -0.00003 2.87683 R6 2.68525 -0.00007 0.00000 -0.00001 -0.00001 2.68524 R7 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R8 2.62801 -0.00016 0.00000 0.00001 0.00001 2.62802 R9 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05828 R10 2.68508 -0.00010 0.00000 -0.00001 -0.00001 2.68507 R11 2.05854 0.00000 0.00000 -0.00001 -0.00001 2.05854 R12 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R13 2.08811 0.00002 0.00000 0.00004 0.00004 2.08815 R14 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 R15 4.48990 0.03026 0.00000 0.00000 0.00000 4.48990 R16 2.08401 0.00002 0.00000 0.00011 0.00011 2.08412 R17 2.08421 -0.00001 0.00000 -0.00009 -0.00009 2.08412 R18 4.51158 0.02789 0.00000 0.00000 0.00000 4.51158 R19 2.67828 0.00000 0.00000 0.00002 0.00002 2.67831 R20 2.67825 0.00002 0.00000 0.00005 0.00005 2.67831 A1 2.13757 -0.00016 0.00000 0.00002 0.00002 2.13758 A2 1.62442 0.00102 0.00000 0.00002 0.00002 1.62443 A3 2.52120 -0.00087 0.00000 -0.00003 -0.00003 2.52117 A4 2.13595 -0.00039 0.00000 -0.00001 -0.00001 2.13595 A5 1.62015 0.00155 0.00000 0.00001 0.00001 1.62017 A6 2.52708 -0.00115 0.00000 -0.00001 -0.00001 2.52707 A7 2.01894 0.00030 0.00000 0.00000 0.00000 2.01894 A8 2.15456 -0.00015 0.00000 0.00002 0.00002 2.15458 A9 2.10969 -0.00015 0.00000 -0.00003 -0.00003 2.10966 A10 2.12783 0.00003 0.00000 0.00000 0.00000 2.12783 A11 2.06700 -0.00002 0.00000 -0.00002 -0.00002 2.06698 A12 2.08836 -0.00001 0.00000 0.00002 0.00002 2.08838 A13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12813 A14 2.08846 0.00000 0.00000 0.00002 0.00002 2.08848 A15 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06657 A16 2.01794 0.00022 0.00000 -0.00001 -0.00001 2.01794 A17 2.15452 -0.00011 0.00000 0.00001 0.00001 2.15453 A18 2.11072 -0.00011 0.00000 0.00000 0.00000 2.11072 A19 1.92027 0.00007 0.00000 0.00010 0.00010 1.92037 A20 1.92053 0.00005 0.00000 -0.00015 -0.00015 1.92037 A21 2.75652 -0.00032 0.00000 -0.00004 -0.00004 2.75648 A22 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A23 1.41985 0.00009 0.00000 -0.00018 -0.00018 1.41967 A24 1.41937 0.00011 0.00000 0.00029 0.00029 1.41966 A25 1.93126 -0.00009 0.00000 -0.00025 -0.00025 1.93101 A26 1.93073 -0.00005 0.00000 0.00028 0.00028 1.93101 A27 2.74647 0.00034 0.00000 0.00000 0.00000 2.74647 A28 1.94960 0.00000 0.00000 -0.00005 -0.00005 1.94956 A29 1.41263 -0.00008 0.00000 0.00037 0.00037 1.41301 A30 1.41337 -0.00012 0.00000 -0.00038 -0.00038 1.41299 A31 0.67721 -0.00259 0.00000 0.00001 0.00001 0.67722 A32 1.73951 0.00066 0.00000 -0.00011 -0.00011 1.73940 A33 1.73936 0.00067 0.00000 0.00006 0.00006 1.73942 A34 1.92983 -0.00011 0.00000 -0.00015 -0.00015 1.92968 A35 1.92945 -0.00010 0.00000 0.00020 0.00020 1.92965 A36 2.34098 -0.00008 0.00000 -0.00011 -0.00011 2.34087 D1 0.00037 0.00000 0.00000 -0.00038 -0.00038 0.00000 D2 -3.14089 0.00000 0.00000 -0.00070 -0.00070 -3.14159 D3 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14158 D4 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D5 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D6 3.14131 0.00000 0.00000 0.00029 0.00029 -3.14159 D7 -3.14148 0.00000 0.00000 -0.00010 -0.00010 -3.14158 D8 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D9 2.06258 -0.00004 0.00000 0.00064 0.00064 2.06322 D10 -2.06381 0.00004 0.00000 0.00060 0.00060 -2.06321 D11 -0.00099 0.00001 0.00000 0.00098 0.00098 -0.00001 D12 -1.07932 -0.00004 0.00000 0.00094 0.00094 -1.07838 D13 1.07747 0.00005 0.00000 0.00090 0.00090 1.07837 D14 3.14029 0.00001 0.00000 0.00128 0.00128 3.14157 D15 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00001 D16 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14159 D17 3.14082 0.00001 0.00000 0.00077 0.00077 3.14159 D18 -0.00072 0.00000 0.00000 0.00071 0.00071 -0.00001 D19 -2.05718 -0.00005 0.00000 0.00065 0.00065 -2.05653 D20 2.05584 0.00005 0.00000 0.00070 0.00070 2.05654 D21 -0.00103 0.00001 0.00000 0.00106 0.00106 0.00003 D22 1.08489 -0.00005 0.00000 0.00018 0.00018 1.08508 D23 -1.08527 0.00005 0.00000 0.00023 0.00023 -1.08504 D24 3.14104 0.00001 0.00000 0.00060 0.00060 -3.14155 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D27 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D30 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D31 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D32 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D35 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.00055 0.00000 0.00000 -0.00054 -0.00054 0.00002 D38 1.93637 -0.00025 0.00000 -0.00065 -0.00065 1.93572 D39 -1.93483 0.00025 0.00000 -0.00079 -0.00079 -1.93562 D40 -2.14874 -0.00003 0.00000 -0.00027 -0.00027 -2.14901 D41 -0.21292 -0.00027 0.00000 -0.00038 -0.00038 -0.21331 D42 2.19906 0.00023 0.00000 -0.00052 -0.00052 2.19854 D43 2.14925 0.00002 0.00000 -0.00024 -0.00024 2.14901 D44 -2.19811 -0.00023 0.00000 -0.00036 -0.00036 -2.19847 D45 0.21387 0.00027 0.00000 -0.00050 -0.00050 0.21337 D46 0.00060 0.00000 0.00000 -0.00063 -0.00063 -0.00003 D47 -1.38866 0.00031 0.00000 -0.00065 -0.00065 -1.38932 D48 1.39012 -0.00030 0.00000 -0.00079 -0.00079 1.38933 D49 2.14835 -0.00003 0.00000 -0.00035 -0.00035 2.14800 D50 0.75908 0.00028 0.00000 -0.00037 -0.00037 0.75871 D51 -2.74532 -0.00033 0.00000 -0.00051 -0.00051 -2.74583 D52 -2.14761 0.00002 0.00000 -0.00040 -0.00040 -2.14801 D53 2.74631 0.00033 0.00000 -0.00042 -0.00042 2.74588 D54 -0.75810 -0.00028 0.00000 -0.00056 -0.00056 -0.75866 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-4.993802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4256 -DE/DX = 0.0009 ! ! R2 R(1,6) 1.3688 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.5222 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3686 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.5224 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.421 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4209 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0845 -DE/DX = 0.0 ! ! R13 R(7,13) 1.105 -DE/DX = 0.0 ! ! R14 R(7,16) 1.105 -DE/DX = 0.0 ! ! R15 R(7,17) 2.376 -DE/DX = 0.0303 ! ! R16 R(8,14) 1.1028 -DE/DX = 0.0 ! ! R17 R(8,15) 1.1029 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3874 -DE/DX = 0.0279 ! ! R19 R(17,18) 1.4173 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4173 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.4735 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 93.0721 -DE/DX = 0.001 ! ! A3 A(6,1,7) 144.4543 -DE/DX = -0.0009 ! ! A4 A(1,2,3) 122.3811 -DE/DX = -0.0004 ! ! A5 A(1,2,8) 92.828 -DE/DX = 0.0015 ! ! A6 A(3,2,8) 144.7908 -DE/DX = -0.0012 ! ! A7 A(2,3,4) 115.6767 -DE/DX = 0.0003 ! ! A8 A(2,3,9) 123.4471 -DE/DX = -0.0001 ! ! A9 A(4,3,9) 120.8762 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 121.9157 -DE/DX = 0.0 ! ! A11 A(3,4,10) 118.4303 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.654 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9333 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.6602 -DE/DX = 0.0 ! ! A15 A(6,5,11) 118.4065 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.6196 -DE/DX = 0.0002 ! ! A17 A(1,6,12) 123.4451 -DE/DX = -0.0001 ! ! A18 A(5,6,12) 120.9353 -DE/DX = -0.0001 ! ! A19 A(1,7,13) 110.0235 -DE/DX = 0.0001 ! ! A20 A(1,7,16) 110.038 -DE/DX = 0.0001 ! ! A21 A(1,7,17) 157.9372 -DE/DX = -0.0003 ! ! A22 A(13,7,16) 111.7662 -DE/DX = 0.0 ! ! A23 A(13,7,17) 81.3514 -DE/DX = 0.0001 ! ! A24 A(16,7,17) 81.3241 -DE/DX = 0.0001 ! ! A25 A(2,8,14) 110.6531 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 110.6227 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 157.3613 -DE/DX = 0.0003 ! ! A28 A(14,8,15) 111.7041 -DE/DX = 0.0 ! ! A29 A(14,8,17) 80.938 -DE/DX = -0.0001 ! ! A30 A(15,8,17) 80.9801 -DE/DX = -0.0001 ! ! A31 A(7,17,8) 38.8014 -DE/DX = -0.0026 ! ! A32 A(7,17,18) 99.6665 -DE/DX = 0.0007 ! ! A33 A(7,17,19) 99.6581 -DE/DX = 0.0007 ! ! A34 A(8,17,18) 110.571 -DE/DX = -0.0001 ! ! A35 A(8,17,19) 110.5492 -DE/DX = -0.0001 ! ! A36 A(18,17,19) 134.1281 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0214 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9598 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0092 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0279 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0145 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0163 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9935 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0047 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 118.1773 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -118.2478 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0569 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -61.8404 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 61.7344 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9253 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0119 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0087 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9556 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0412 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -117.8676 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 117.791 -DE/DX = 0.0001 ! ! D21 D(1,2,8,17) -0.0593 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 62.1598 -DE/DX = -0.0001 ! ! D23 D(3,2,8,15) -62.1815 -DE/DX = 0.0001 ! ! D24 D(3,2,8,17) -180.0318 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0024 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9972 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9945 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0085 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.009 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0089 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.998 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0004 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0014 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0317 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 110.9458 -DE/DX = -0.0003 ! ! D39 D(1,7,17,19) -110.8578 -DE/DX = 0.0003 ! ! D40 D(13,7,17,8) -123.1137 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -12.1996 -DE/DX = -0.0003 ! ! D42 D(13,7,17,19) 125.9968 -DE/DX = 0.0002 ! ! D43 D(16,7,17,8) 123.1432 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -125.9427 -DE/DX = -0.0002 ! ! D45 D(16,7,17,19) 12.2537 -DE/DX = 0.0003 ! ! D46 D(2,8,17,7) 0.0344 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -79.5646 -DE/DX = 0.0003 ! ! D48 D(2,8,17,19) 79.6479 -DE/DX = -0.0003 ! ! D49 D(14,8,17,7) 123.0913 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) 43.4923 -DE/DX = 0.0003 ! ! D51 D(14,8,17,19) -157.2951 -DE/DX = -0.0003 ! ! D52 D(15,8,17,7) -123.0492 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 157.3518 -DE/DX = 0.0003 ! ! D54 D(15,8,17,19) -43.4357 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RPM6|ZDO|C8H8O2S1|MDE14|11-Dec-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.0576760483,-0.4999968817,-0.0834376701|C,- 0.6484675994,-0.4625760282,0.1289117914|C,0.0488095569,0.7118920663,0. 2152478349|C,-0.7226989932,1.8973960039,0.0791763802|C,-2.0973252461,1 .8602445964,-0.1282481154|C,-2.8112733573,0.634906371,-0.2161500467|C, -2.1025357802,-2.0214258062,-0.0653119198|C,-0.5383172541,-1.980404557 9,0.1696538619|H,1.1200122091,0.7605152894,0.376476892|H,-0.2127522864 ,2.8578782271,0.140707486|H,-2.6528668587,2.7919856769,-0.2276516784|H ,-3.8835533232,0.6248191084,-0.378294747|H,-2.7349299217,-2.371363461, 0.7705104327|H,-0.1707930175,-2.3174657534,1.1532755502|H,0.1008169611 ,-2.3456890516,-0.6516261851|H,-2.4626586966,-2.4012144833,-1.03850243 18|S,-1.2852425582,-4.2467100539,0.093729087|O,-1.8601377693,-4.623364 2384,1.3332168872|O,-1.4709030069,-4.6646441039,-1.2477312394||Version =EM64W-G09RevD.01|State=1-A|HF=0.0002176|RMSD=8.002e-010|RMSF=9.165e-0 03|ZeroPoint=0.1338432|Thermal=0.142846|Dipole=0.7222024,1.1369418,0.0 90472|DipoleDeriv=-0.0299641,0.3803246,-0.0168045,0.0533579,0.1030297, 0.0069974,-0.0114625,0.0563382,0.0372254,-0.039301,-0.3712519,-0.00105 52,-0.0468357,-0.0098625,-0.006688,-0.0063856,-0.0556153,0.0072257,-0. 2337186,0.0235235,-0.0106493,0.0073299,-0.1061419,0.0000621,-0.0103345 ,0.0025068,-0.1674444,-0.176939,-0.0020491,-0.0023995,-0.0808512,-0.27 31974,-0.0103745,-0.0010794,0.0015466,-0.1610625,-0.1521435,0.0127825, -0.0004393,0.0914602,-0.2546692,0.015517,-0.0017577,0.0036461,-0.15078 32,-0.2468301,-0.0305148,-0.0101802,-0.0350416,-0.139181,-0.0059218,-0 .0100757,-0.0052291,-0.1778168,-0.3077151,-0.1406218,0.0126133,-0.1142 994,-0.7316178,-0.0114467,0.0121528,-0.0153674,-0.3738913,-0.2475546,0 .1726959,0.0105541,0.0743033,-0.4000361,0.0122195,0.0121654,0.0268577, -0.3343332,0.3118537,0.0480986,0.02197,0.0116794,0.0898673,0.0029349,0 .022555,0.0084408,0.1647668,0.1332629,0.0993185,-0.0042799,0.1006409,0 .2603247,0.0134404,-0.0043199,0.0132523,0.1499336,0.1411648,-0.1061336 ,0.000472,-0.1044273,0.2489269,-0.0174286,0.0004516,-0.0177083,0.14985 08,0.3175522,-0.0378736,0.0239005,0.0013752,0.0892018,0.0014345,0.0232 701,-0.0044867,0.1672777,0.1628579,0.0478172,-0.0527594,0.036415,0.190 1072,0.0199725,-0.0735755,-0.0312562,0.1768331,0.1225293,-0.0468533,0. 032426,-0.0374946,0.1430476,-0.0028269,0.0651566,-0.0408117,0.2017916, 0.1564532,-0.0582726,-0.0445021,-0.0390468,0.1440815,-0.0074716,-0.077 7506,0.0263957,0.1669503,0.1288914,0.0379806,0.0366336,0.0428945,0.190 8897,-0.0078473,0.0575569,0.0443215,0.2099408,1.1076176,0.3275675,-0.1 053104,0.1490069,1.9030896,0.0202043,-0.101901,0.0470593,1.7552458,-0. 6076389,-0.2088668,0.2039986,-0.0748466,-0.7181716,0.12717,0.1213247,0 .1884459,-0.8830697,-0.5404438,-0.1476852,-0.094231,-0.0355569,-0.7297 182,-0.1499233,-0.0160053,-0.2483373,-0.9386647|Polar=81.2314855,3.696 5061,111.1754067,3.5797449,-0.3301183,57.8146896|HyperPolar=20.124371, 17.0515647,12.1529176,-84.3185887,-15.2267809,-9.6382049,5.9463428,56. 3664994,84.5566806,22.3826771|PG=C01 [X(C8H8O2S1)]|NImag=2||0.60010890 ,-0.16409664,0.75860354,0.07224782,-0.03497912,0.15149189,-0.27052252, -0.04756665,-0.03042815,0.58445064,0.03609083,-0.04919870,0.00522368,0 .15901858,0.77791792,-0.03180565,-0.00742518,-0.06861573,0.06456620,0. 01375559,0.14966181,-0.03661773,-0.02894153,-0.00603289,-0.18259343,-0 .20513194,-0.01543490,0.63239916,-0.12773933,0.03841614,-0.01984401,-0 .07864052,-0.31829960,-0.00767505,0.07079296,0.64679787,-0.00441480,-0 .00490029,0.00581087,-0.01750091,-0.02680061,-0.06066560,0.07354169,0. 00243170,0.14968303,-0.08797707,0.03823270,-0.01325455,0.09779483,0.05 433605,0.01302289,-0.14937932,0.02283556,-0.01315878,0.64817565,0.0414 1921,-0.02952975,0.00667409,-0.04841054,-0.09644306,-0.00565413,0.1461 0403,-0.21629197,0.02457516,-0.00167916,0.58506928,-0.01330679,0.00619 400,-0.00659101,0.01470552,0.00988705,0.00785150,-0.01517275,0.0059308 6,-0.06722003,0.07643063,-0.00745875,0.15501575,0.09781921,-0.04467984 ,0.01466776,-0.08383203,-0.04124519,-0.01133438,-0.04666338,0.12302991 ,-0.00988545,-0.33663598,-0.06676429,-0.03989886,0.64783625,0.05834215 ,-0.09625876,0.01049677,-0.04431807,-0.03398421,-0.00621575,0.02544061 ,0.05153353,0.00309412,0.05365446,-0.09691268,0.00862431,0.00789556,0. 58556414,0.01298360,-0.00508457,0.00772812,-0.01128873,-0.00575634,-0. 00603267,-0.00829076,0.01785759,0.00383518,-0.04186687,-0.00959285,-0. 07201615,0.07619125,-0.00606698,0.15516933,-0.19675357,0.21014140,-0.0 2437750,-0.04396017,0.02470816,-0.00802369,-0.00535804,0.00048356,-0.0 0058033,-0.03920486,-0.03018093,-0.00625800,-0.14163580,-0.14312805,-0 .00927734,0.63925786,0.08351127,-0.30158589,0.01664936,0.12303712,0.04 668490,0.01794721,0.00429388,-0.10293109,0.00230630,-0.12761019,0.0432 6328,-0.01992250,-0.01979706,-0.22530438,-0.00035851,-0.06760701,0.638 72622,-0.02230469,0.03580192,-0.06249600,-0.00963094,0.00308183,0.0049 1953,-0.00064240,0.00173097,-0.00169766,-0.00466331,-0.00518505,0.0047 9713,-0.01129710,-0.01901700,-0.06617656,0.07690463,-0.01846363,0.1503 7507,-0.03378109,-0.01679373,0.00347297,-0.04328504,-0.05541479,-0.008 31548,-0.00173225,-0.00050423,-0.00086906,0.00058657,-0.00063319,0.000 08873,-0.00143263,0.00068934,-0.00120054,0.00391906,0.01361600,0.00020 472,0.40955940,0.00904452,-0.21000926,0.00390537,-0.05825336,-0.050966 54,-0.00767750,-0.00265464,0.00071138,-0.00034722,0.00062128,-0.000782 35,0.00010765,0.00170595,-0.00127333,0.00038446,0.00034002,-0.02486197 ,0.00047769,0.08859608,0.44069482,0.00305479,-0.00001093,-0.05451776,- 0.00827734,-0.00725631,0.01663287,-0.00083534,-0.00001904,0.00395310,0 .00007186,-0.00008372,0.00007843,-0.00122186,0.00022854,0.00624423,0.0 0042326,0.00249165,0.00110209,-0.00147609,0.01288099,0.40943071,-0.048 15467,0.05586343,-0.01086679,-0.03446193,0.02472176,0.00286496,0.00416 629,-0.01214139,0.00067885,-0.00129980,-0.00074960,-0.00116694,0.00053 893,0.00067345,0.00006185,-0.00200926,0.00027880,-0.00092097,-0.148233 19,-0.00949499,-0.01234970,0.41598292,0.05861050,-0.04506588,0.0098573 8,-0.00028991,-0.20861947,0.00237745,0.00030082,-0.02506037,0.00046163 ,-0.00163194,-0.00106272,-0.00012649,-0.00053160,-0.00058946,-0.000069 58,0.00215674,0.00060726,0.00038153,0.00272299,-0.02678819,-0.00020624 ,-0.08999870,0.42993434,-0.01091083,0.00944491,0.01608945,0.00326491,0 .00616989,-0.05567141,0.00048035,-0.00141811,0.00105234,-0.00115594,0. 00001219,0.00633235,0.00008374,0.00011258,0.00006512,-0.00095245,0.000 09750,0.00391246,-0.01254933,-0.00205413,-0.06708308,0.00221032,-0.013 95358,0.41173957,-0.00071026,-0.00103928,-0.00113896,-0.02468967,-0.01 526442,-0.00437406,-0.21723518,-0.00865048,-0.02640040,-0.02628565,0.0 1246720,-0.00495834,-0.00004035,0.00146635,-0.00074376,0.00058605,-0.0 0021899,0.00009297,0.00000614,0.00024455,0.00010167,-0.00023109,0.0003 4463,0.00023946,0.26835322,-0.00077541,-0.00197227,0.00002772,-0.02976 415,-0.00717747,-0.00428860,-0.00866872,-0.03507768,-0.00142064,0.0268 1812,-0.00447876,0.00421303,0.00106216,-0.00256805,0.00027968,-0.00011 191,0.00014167,-0.00001936,-0.00028331,-0.00033663,-0.00004853,0.00023 064,0.00038487,-0.00000140,0.01042444,0.05128830,-0.00114570,-0.000011 56,0.00676040,-0.00413385,-0.00209039,0.00528028,-0.02640164,-0.001424 60,-0.04572324,-0.00519498,0.00204616,0.00432960,-0.00073419,0.0003421 7,0.00460119,0.00009147,-0.00003892,0.00000968,0.00010999,0.00003099,- 0.00067621,0.00024045,0.00001624,-0.00181179,0.03685608,0.00112451,0.0 2911350,0.00015099,0.00012930,-0.00001635,-0.00081783,0.00135454,-0.00 084924,0.00613035,0.01174256,-0.00010564,-0.07442688,-0.07668338,-0.00 380517,-0.02951961,-0.02754590,-0.00482594,-0.00292736,0.00028734,-0.0 0133083,0.00005586,0.00011972,0.00013481,0.00008657,0.00033353,0.00003 927,0.00038991,0.00086413,0.00018336,0.10194520,-0.00022944,0.00016779 ,-0.00003341,0.00221085,-0.00196059,0.00044166,-0.00238106,-0.04014719 ,0.00038514,-0.07673795,-0.17777699,-0.00938524,-0.01335914,-0.0044909 3,-0.00186163,0.00006117,0.00013190,0.00010225,0.00008879,0.00031269,- 0.00000566,-0.00030393,-0.00007487,-0.00004808,0.00051576,-0.00018842, 0.00006628,0.09020161,0.22336998,-0.00001167,0.00002176,0.00024222,-0. 00086217,0.00031298,0.00451476,0.00012539,0.00252104,0.00553705,-0.003 80672,-0.00937718,-0.04145539,-0.00505546,-0.00400786,0.00464029,-0.00 132704,0.00013578,0.00563160,0.00013509,-0.00000075,-0.00082780,0.0000 5000,0.00004872,-0.00020175,0.00018908,0.00011885,-0.00088818,0.010449 65,0.01038905,0.02459980,-0.00066983,-0.00126704,-0.00078978,0.0001632 7,-0.00015948,-0.00000822,-0.00290559,-0.00046909,-0.00131689,-0.03137 362,0.02600613,-0.00598735,-0.08200686,0.08100978,-0.00751860,0.006483 88,-0.00952966,0.00029131,0.00009455,-0.00045217,0.00005677,0.00005905 ,-0.00005841,0.00013760,-0.00026261,0.00042121,-0.00000029,-0.00082000 ,0.00011376,0.00011787,0.11081414,-0.00217267,-0.00217261,-0.00021573, 0.00020084,0.00023752,0.00002982,-0.00024045,0.00007274,0.00005877,0.0 1177464,-0.00234398,0.00190875,0.08109783,-0.16917490,0.01437927,0.004 62073,-0.04050766,0.00145727,0.00034945,-0.00001964,0.00004945,-0.0001 0897,0.00015845,-0.00003256,0.00011557,0.00008351,0.00001113,-0.000193 50,0.00096110,-0.00007160,-0.09503396,0.21327898,-0.00077219,-0.000080 06,0.00456972,-0.00001584,-0.00002573,0.00023411,-0.00132097,0.0000244 8,0.00564582,-0.00575113,0.00406222,0.00442717,-0.00752316,0.01436509, -0.04250964,0.00005926,-0.00068160,0.00561395,0.00004369,-0.00007197,- 0.00022359,0.00013838,-0.00002495,-0.00082417,0.00000441,0.00005758,-0 .00030526,0.00012293,-0.00002478,-0.00159240,0.01481974,-0.01750820,0. 02575215,-0.02674747,0.01427911,-0.00517957,-0.00081260,0.00098735,-0. 00118241,0.00057089,0.00028188,0.00008227,0.00012314,-0.00135915,-0.00 067294,-0.02432010,-0.01365164,-0.00423113,-0.21756881,-0.00129449,-0. 02659428,-0.00021979,-0.00063049,0.00026223,-0.00001274,-0.00007798,0. 00010266,-0.00026102,-0.00001274,0.00011878,-0.00023433,-0.00013529,0. 00001171,0.00046159,-0.00048175,0.00021650,0.26868076,0.02859417,-0.00 472578,0.00450274,0.00083788,-0.00188111,0.00027103,0.00013193,0.00014 228,0.00001758,-0.00097000,-0.00268905,-0.00002501,-0.02791255,-0.0066 6384,-0.00403036,-0.00125645,-0.03468972,-0.00030531,-0.00033814,0.000 35477,-0.00008808,0.00031763,-0.00026168,0.00004079,0.00000376,0.00002 307,-0.00001706,-0.00043611,0.00005196,-0.00007179,-0.00082557,-0.0002 6257,-0.00013576,0.00159384,0.05073627,-0.00541318,0.00233359,0.005066 42,-0.00118028,0.00029249,0.00670895,0.00008489,0.00004218,0.00000851, -0.00067728,-0.00008474,0.00461352,-0.00399836,-0.00187356,0.00454563, -0.02659542,-0.00030865,-0.04575539,0.00025658,-0.00013183,-0.00184186 ,0.00009565,-0.00001804,-0.00066780,0.00011830,-0.00001930,-0.00102564 ,0.00001677,-0.00002618,-0.00029428,0.00022212,-0.00008372,-0.00088103 ,0.03707525,-0.00020595,0.02917887,0.00146585,-0.01025558,0.00232586,- 0.00058767,-0.00048055,0.00017097,-0.00000162,-0.00024707,-0.00024782, -0.00000010,0.00021872,0.00000136,-0.00008873,-0.00004588,0.00001611,- 0.00027397,0.00043821,0.00017761,-0.09309931,-0.03210083,0.07530641,-0 .02268689,-0.00732831,0.01629360,-0.00004480,0.00002362,-0.00000467,-0 .00004826,-0.00008106,0.00002490,0.00004312,-0.00003559,-0.00001222,0. 00024464,0.00013550,0.00001699,0.11723008,-0.01423587,-0.02483946,0.02 159108,-0.00139797,-0.00173781,-0.00058256,0.00006795,0.00006821,-0.00 051650,0.00011058,0.00001749,-0.00000854,0.00006296,-0.00011009,-0.000 91736,-0.00036164,-0.00017453,0.00006233,-0.03191266,-0.04647998,0.043 42458,-0.00114172,0.00162449,-0.00195415,-0.00008761,-0.00001138,0.000 08185,-0.00004291,-0.00005783,0.00010654,0.00002238,-0.00004937,0.0000 5397,0.00001318,-0.00004065,0.00032348,0.03847199,0.07484701,0.0054885 0,0.01178161,-0.00197534,-0.00003227,0.00024607,-0.00005883,-0.0000949 3,-0.00002320,-0.00009313,-0.00000614,-0.00008868,-0.00002593,0.000132 79,-0.00012691,-0.00000577,-0.00025888,-0.00037205,-0.00006691,0.07598 507,0.04438411,-0.13875792,0.00283416,0.00058711,0.00268528,0.00004859 ,-0.00000601,0.00004910,0.00002304,0.00005156,0.00002616,-0.00006478,0 .00002426,0.00001592,-0.00012799,0.00002448,0.00010065,-0.09561918,-0. 05461718,0.15859337,-0.00058883,0.00047660,-0.00031012,0.00259595,0.00 715591,-0.00167767,-0.00024544,-0.00029273,-0.00024087,-0.00003772,0.0 0005949,0.00001298,-0.00000215,-0.00017662,0.00000681,-0.00010956,0.00 023173,0.00026448,-0.01588192,0.00571957,-0.02207345,-0.05505724,0.017 01059,-0.05120098,0.00019465,-0.00010951,-0.00000917,0.00001983,0.0000 2973,0.00001029,-0.00003052,0.00006037,-0.00004580,-0.00003066,-0.0000 2257,-0.00002308,-0.00018201,-0.00020689,-0.00047162,0.06871034,0.0015 5061,-0.00170421,-0.00011450,0.00836931,-0.02397019,0.02489433,0.00040 612,-0.00015629,0.00018517,0.00020926,-0.00013732,-0.00090502,-0.00010 357,-0.00002939,-0.00003773,0.00011834,0.00011104,-0.00050765,0.000802 60,0.00177684,-0.00245748,0.01731413,-0.04597761,0.04998775,-0.0000601 8,-0.00003798,0.00030588,-0.00001793,-0.00004033,0.00004440,0.00000053 ,-0.00003267,0.00011268,0.00003823,-0.00001685,0.00010014,0.00019340,0 .00036531,-0.00011987,-0.02171938,0.07203109,-0.00024811,0.00046418,-0 .00012686,-0.00434088,0.01342732,-0.00396985,0.00024395,-0.00043557,-0 .00004751,-0.00013325,-0.00012609,-0.00004579,0.00001581,-0.00012243,- 0.00001895,0.00009838,0.00004556,0.00001797,-0.00843190,0.00246589,-0. 00507964,-0.05213664,0.05028410,-0.17842026,0.00013986,-0.00000018,0.0 0012241,0.00006137,0.00003358,0.00003673,-0.00003801,0.00006365,0.0000 0430,-0.00006693,-0.00001376,0.00002556,0.00022038,-0.00016851,0.00076 423,0.06990030,-0.06162043,0.21080692,-0.00069771,0.00058986,0.0001174 1,0.00045420,0.01076711,0.00257599,-0.00022730,-0.00040040,0.00019773, -0.00007144,0.00001818,-0.00001730,0.00000019,-0.00020556,0.00000628,0 .00000493,0.00022760,-0.00027393,-0.02350680,0.00681428,0.01620370,-0. 09448535,0.03358720,0.07572443,0.00022472,-0.00010462,0.00004282,0.000 04165,0.00003766,-0.00001023,-0.00005060,0.00007738,0.00002566,-0.0000 5098,-0.00002546,-0.00000016,-0.00208827,0.00060225,-0.00050287,0.0049 4868,-0.00090377,-0.00082910,0.11994974,0.00144604,-0.00170409,0.00061 878,0.01538167,-0.02507496,-0.02062408,0.00043357,-0.00014880,-0.00005 546,-0.00006372,-0.00010283,0.00093029,-0.00011064,-0.00002630,0.00000 553,-0.00004089,0.00012797,0.00051432,0.00024248,0.00180657,0.00253271 ,0.03383509,-0.04900044,-0.04577728,0.00002850,-0.00004832,-0.00030616 ,-0.00000630,-0.00004273,-0.00004597,0.00003451,-0.00003785,-0.0001057 1,0.00006773,-0.00001939,-0.00008234,-0.00071258,0.00029284,-0.0003127 1,-0.00218559,0.00543565,0.00410824,-0.04208336,0.07571640,0.00002210, -0.00025166,-0.00001891,0.00515071,-0.01004835,-0.00074276,-0.00031050 ,0.00033492,-0.00007450,0.00012773,0.00013979,-0.00004403,-0.00000544, 0.00006559,-0.00002625,-0.00010093,0.00001749,-0.00011207,0.00274472,- 0.00066188,0.00250880,0.07665182,-0.04613133,-0.13593552,-0.00010948,- 0.00002722,0.00010216,-0.00005986,-0.00002125,0.00001719,0.00001972,-0 .00004131,0.00002959,0.00004121,0.00000840,0.00004849,-0.00049272,0.00 025799,-0.00029446,0.00929105,-0.00546375,-0.02235916,-0.09624080,0.05 549310,0.15586128,0.00329782,-0.00649307,-0.00059250,-0.00051067,-0.00 040303,-0.00029261,-0.00010790,-0.00023423,0.00025364,-0.00000178,0.00 018292,-0.00000014,-0.00004154,-0.00008275,-0.00001951,-0.00027890,0.0 0030235,-0.00025383,-0.05468167,-0.01916775,-0.04901344,-0.01513705,-0 .00744053,-0.02153241,-0.00002443,0.00002029,-0.00001907,-0.00002862,- 0.00006379,-0.00004026,0.00001911,-0.00002673,0.00001383,0.00020226,0. 00013593,0.00000818,0.00486020,0.00259840,0.00882990,-0.00221144,-0.00 076391,-0.00007449,-0.00017129,0.00013536,-0.00051223,0.06722602,-0.00 750436,-0.02599529,-0.02410633,-0.00151602,-0.00173466,0.00019732,-0.0 0008466,0.00008425,0.00050979,0.00010381,0.00002222,0.00003940,-0.0002 1628,-0.00007645,0.00089506,-0.00031988,-0.00016202,-0.00016209,-0.019 28543,-0.04974223,-0.05475108,-0.00185246,0.00162228,0.00142713,-0.000 06164,-0.00001415,-0.00010263,-0.00001092,-0.00006344,-0.00011197,0.00 003909,-0.00005178,-0.00004199,0.00011223,-0.00005116,-0.00029878,0.00 098239,0.00574382,0.00465261,0.00066037,0.00029388,-0.00008346,-0.0002 3972,0.00037476,0.00011453,0.02288256,0.07886158,-0.00367114,-0.013538 91,-0.00264058,-0.00005818,-0.00032507,-0.00013824,0.00009367,-0.00005 272,-0.00000342,0.00001062,0.00014728,-0.00002827,-0.00013607,0.000109 17,-0.00008752,0.00020665,0.00048679,-0.00007192,-0.04969147,-0.055735 79,-0.17391371,-0.00826607,-0.00288666,-0.00485240,-0.00006919,0.00001 439,0.00003132,-0.00003982,-0.00007068,0.00001209,0.00006434,-0.000031 04,0.00004247,0.00015536,0.00002221,0.00015379,-0.00060830,-0.00504971 ,-0.02202397,-0.00010837,0.00007497,-0.00016996,0.00019222,0.00018227, 0.00074406,0.06701969,0.06736997,0.20457177,-0.00051458,0.00257658,-0. 00003829,0.00115626,-0.00088976,0.00012552,-0.00036030,0.00039526,-0.0 0005123,-0.00005733,0.00019631,0.00000762,-0.00013128,0.00041526,-0.00 001795,0.00003628,-0.00004890,0.00002605,-0.00078312,0.01237159,-0.000 47534,0.00082975,-0.00343879,-0.00019230,-0.00010129,-0.00009334,-0.00 003901,-0.00007094,-0.00007384,-0.00001914,0.00013370,-0.00015743,0.00 001186,0.00034399,0.00011085,0.00002069,-0.00264539,0.00709560,0.00254 679,-0.00238077,-0.00581805,-0.00486422,-0.00471789,-0.00711549,0.0038 6090,-0.00065638,0.00533163,-0.00373373,0.09546847,-0.00250515,-0.0033 4038,-0.00033248,0.00128445,-0.00451885,0.00027395,0.00039508,0.000233 03,0.00005509,-0.00007432,0.00045786,-0.00002090,-0.00013127,0.0006590 8,-0.00003171,0.00047001,0.00067185,0.00005798,0.01510064,-0.02211791, 0.00264427,-0.01618003,-0.03044813,-0.00190286,-0.00044115,-0.00003077 ,-0.00006355,-0.00020059,-0.00036539,-0.00002336,0.00028255,-0.0003118 5,0.00004908,0.00053056,-0.00005707,0.00008429,0.01002825,-0.00774408, -0.00627357,-0.00660576,-0.00810814,-0.00812828,-0.00861895,-0.0077129 4,0.00609332,0.00759331,-0.00731640,0.00922847,0.05783473,0.16634590,0 .00004348,0.00043375,-0.00053904,0.00008978,-0.00005370,0.00043419,-0. 00005151,0.00005463,-0.00007022,0.00001202,0.00002005,-0.00012793,-0.0 0000895,0.00005112,-0.00006038,0.00001783,-0.00002027,-0.00012851,-0.0 0052163,0.00224296,0.00094865,0.00001087,0.00000744,0.00249492,-0.0000 3324,-0.00001092,0.00016201,-0.00001699,-0.00000417,0.00006073,0.00000 462,-0.00001750,0.00007375,0.00001383,0.00002095,0.00019750,0.00266605 ,-0.00443748,0.00270324,-0.00376240,-0.00566808,-0.00059776,0.00279919 ,0.00398617,0.00136298,-0.00393749,0.00660788,0.00028241,-0.11435024,0 .01962113,0.83017431,0.00057219,-0.00059930,-0.00015040,-0.00034143,-0 .00014242,0.00009050,0.00009642,-0.00013503,0.00002725,0.00003221,-0.0 0013828,-0.00001075,0.00008436,-0.00024763,0.00001876,-0.00012922,-0.0 0008866,-0.00006524,0.00148860,-0.00241572,-0.00100895,-0.00006160,-0. 00256724,0.00042642,0.00008809,0.00003061,0.00002094,0.00004734,0.0000 6649,0.00001218,-0.00008945,0.00008870,-0.00000008,-0.00021046,-0.0000 3475,0.00001068,-0.00140701,0.00009327,0.00130454,0.00004500,0.0001100 7,0.00027044,0.00043185,0.00046165,-0.00019234,-0.00077786,0.00056799, -0.00021860,-0.07677835,-0.04263236,0.17941123,0.07917015,0.00023515,0 .00046791,0.00057836,-0.00010263,0.00037184,0.00008099,-0.00013402,0.0 0002894,-0.00001617,0.00003669,-0.00013639,0.00000651,0.00000180,-0.00 014443,-0.00002888,-0.00004580,-0.00012062,0.00001041,0.00111146,-0.00 599554,0.00267798,-0.00079146,-0.00062556,0.00101862,0.00010552,0.0000 0980,0.00000505,0.00005199,0.00010524,0.00000200,-0.00006536,0.0000850 9,-0.00001641,-0.00012634,0.00002465,-0.00003168,0.00084538,-0.0019378 8,-0.00023880,0.00004266,-0.00001369,-0.00025904,-0.00011629,0.0001864 6,-0.00010038,0.00009130,0.00017626,-0.00042750,-0.05244606,-0.0344427 8,0.11970698,0.05158854,0.04351044,-0.00048076,0.00001628,-0.00025387, 0.00033953,0.00043523,-0.00010971,-0.00011274,0.00007912,0.00001680,0. 00002993,0.00019695,0.00005492,-0.00005380,0.00017886,0.00004234,0.000 18096,0.00019087,0.00008455,-0.00073069,0.00642969,0.00058584,0.000217 58,0.00262023,0.00059793,-0.00012642,-0.00000395,-0.00008769,-0.000060 83,-0.00008242,-0.00003824,0.00007305,-0.00006655,-0.00002174,0.000132 63,-0.00002172,-0.00006433,0.00025511,0.00122198,-0.00154779,0.0000097 9,0.00048494,-0.00125718,-0.00039064,-0.00059215,0.00014985,0.00027017 ,-0.00101075,0.00004673,0.15858385,0.09051922,-0.38837588,-0.17309080, -0.11102102,0.41843611,0.00032175,-0.00055671,0.00034409,-0.00020040,- 0.00000857,-0.00011889,0.00006439,-0.00010633,-0.00000919,0.00003934,- 0.00007458,0.00000848,0.00007000,-0.00018511,-0.00000379,-0.00007840,- 0.00002818,0.00001585,0.00092610,-0.00040775,0.00111615,0.00016683,-0. 00170369,-0.00050842,0.00004368,0.00002853,0.00001870,0.00002659,0.000 03980,0.00000657,-0.00006299,0.00006539,-0.00001485,-0.00015817,-0.000 04001,-0.00003830,-0.00068987,0.00024892,-0.00001483,0.00024379,0.0002 7412,0.00021310,0.00001162,0.00025180,0.00011424,-0.00097587,0.0004113 8,-0.00114153,-0.00877041,-0.01613058,-0.06238421,-0.00226065,-0.00028 207,0.01495295,0.01128211,0.00041603,0.00044681,-0.00049950,-0.0000834 1,0.00035406,-0.00012687,-0.00012885,0.00002568,-0.00002341,0.00003494 ,-0.00014317,0.00001075,-0.00000601,-0.00015007,0.00003475,-0.00004801 ,-0.00012734,-0.00001848,0.00184505,-0.00628424,-0.00200319,-0.0004714 5,-0.00075800,-0.00116919,0.00010738,0.00001032,0.00002461,0.00005319, 0.00010823,0.00000943,-0.00006923,0.00008770,-0.00000793,-0.00013423,0 .00002548,-0.00001137,-0.00004992,0.00022437,0.00042713,-0.00012761,0. 00021137,0.00006506,-0.00002311,-0.00002149,0.00022227,0.00073345,-0.0 0197097,0.00048261,-0.01624744,-0.04185149,-0.14254202,-0.00400552,-0. 00155040,0.01042651,0.01820456,0.05136274,0.00064510,-0.00020971,0.000 01706,-0.00036717,-0.00047550,-0.00023226,0.00013147,-0.00011523,0.000 05214,-0.00003690,-0.00022277,0.00005450,0.00006159,-0.00023772,0.0000 6284,-0.00023071,-0.00020236,0.00004045,0.00074475,-0.00662874,0.00143 567,-0.00034773,-0.00322500,0.00049780,0.00016345,0.00001036,-0.000043 71,0.00007955,0.00009399,-0.00002043,-0.00008318,0.00008584,-0.0000509 7,-0.00015716,0.00000663,-0.00011764,-0.00049038,0.00112784,-0.0000877 9,0.00042771,0.00070388,0.00031488,0.00037969,-0.00046921,-0.00121667, -0.00010752,-0.00114424,-0.00195458,-0.04140151,-0.11185003,-0.4489948 0,-0.00685598,-0.01194701,-0.02825857,0.04744380,0.13469871,0.47850178 ||-0.00002099,-0.00000594,0.00000523,0.00001390,0.00000576,0.00000935, 0.00000262,0.00000245,0.00000467,-0.00000078,-0.00000219,-0.00000743,0 .00000096,-0.00000097,-0.00000089,0.00000118,0.00000169,-0.00000553,0. 01059753,-0.02883492,0.00207830,-0.00872724,-0.02646932,-0.00086802,-0 .00000240,-0.00000289,0.00000108,-0.00000198,0.00000339,0.00000258,0.0 0000121,0.00000264,-0.00000117,0.00000202,-0.00000115,-0.00000297,0.00 001180,0.00001141,-0.00000824,-0.00001018,-0.00001020,-0.00002035,0.00 000694,0.00001275,-0.00001674,0.00000175,-0.00001499,0.00000060,-0.001 88270,0.05529197,-0.00119055,0.00000300,-0.00000077,-0.00000140,0.0000 0337,0.00001130,0.00002148|||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 19:38:54 2016.