Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12440. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.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 S 1.08024 0.9712 1.20568 O 1.15929 2.14062 1.97921 O 1.62073 -0.32472 1.18132 C -2.8233 1.90407 0.60546 C -1.45641 1.5553 0.17992 C -1.20333 0.13816 -0.19485 C -2.35723 -0.77799 -0.17725 C -3.58504 -0.37692 0.20402 C -3.82287 1.00158 0.61605 H -2.9861 2.93799 0.90988 H -2.16416 -1.805 -0.48731 H -4.43518 -1.05679 0.21966 H -4.83282 1.26275 0.92752 C 0.01406 -0.31763 -0.53421 H 0.89918 0.3006 -0.56043 H 0.20929 -1.34337 -0.80812 C -0.5019 2.49993 0.13761 H 0.51561 2.30996 -0.17046 H -0.67398 3.53089 0.40751 Add virtual bond connecting atoms H15 and S1 Dist= 3.59D+00. Add virtual bond connecting atoms H15 and O3 Dist= 3.75D+00. Add virtual bond connecting atoms H18 and S1 Dist= 3.78D+00. The following ModRedundant input section has been read: B 1 17 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 estimate D2E/DX2 ! ! R2 R(1,3) 1.4043 estimate D2E/DX2 ! ! R3 R(1,14) 2.4135 Frozen ! ! R4 R(1,15) 1.8978 estimate D2E/DX2 ! ! R5 R(1,17) 2.4456 Frozen ! ! R6 R(1,18) 2.0012 estimate D2E/DX2 ! ! R7 R(3,15) 1.9863 estimate D2E/DX2 ! ! R8 R(4,5) 1.4735 estimate D2E/DX2 ! ! R9 R(4,9) 1.3468 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4875 estimate D2E/DX2 ! ! R12 R(5,17) 1.3436 estimate D2E/DX2 ! ! R13 R(6,7) 1.4735 estimate D2E/DX2 ! ! R14 R(6,14) 1.3435 estimate D2E/DX2 ! ! R15 R(7,8) 1.3468 estimate D2E/DX2 ! ! R16 R(7,11) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.4583 estimate D2E/DX2 ! ! R18 R(8,12) 1.0887 estimate D2E/DX2 ! ! R19 R(9,13) 1.0887 estimate D2E/DX2 ! ! R20 R(14,15) 1.08 estimate D2E/DX2 ! ! R21 R(14,16) 1.0795 estimate D2E/DX2 ! ! R22 R(17,18) 1.08 estimate D2E/DX2 ! ! R23 R(17,19) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,3) 139.142 estimate D2E/DX2 ! ! A2 A(2,1,15) 144.3133 estimate D2E/DX2 ! ! A3 A(2,1,18) 80.6529 estimate D2E/DX2 ! ! A4 A(3,1,18) 135.5611 estimate D2E/DX2 ! ! A5 A(15,1,18) 64.5028 estimate D2E/DX2 ! ! A6 A(5,4,9) 122.1523 estimate D2E/DX2 ! ! A7 A(5,4,10) 116.3419 estimate D2E/DX2 ! ! A8 A(9,4,10) 121.5054 estimate D2E/DX2 ! ! A9 A(4,5,6) 117.1348 estimate D2E/DX2 ! ! A10 A(4,5,17) 120.1134 estimate D2E/DX2 ! ! A11 A(6,5,17) 122.7514 estimate D2E/DX2 ! ! A12 A(5,6,7) 117.1351 estimate D2E/DX2 ! ! A13 A(5,6,14) 122.752 estimate D2E/DX2 ! ! A14 A(7,6,14) 120.1124 estimate D2E/DX2 ! ! A15 A(6,7,8) 122.1523 estimate D2E/DX2 ! ! A16 A(6,7,11) 116.341 estimate D2E/DX2 ! ! A17 A(8,7,11) 121.5063 estimate D2E/DX2 ! ! A18 A(7,8,9) 120.6764 estimate D2E/DX2 ! ! A19 A(7,8,12) 122.007 estimate D2E/DX2 ! ! A20 A(9,8,12) 117.3166 estimate D2E/DX2 ! ! A21 A(4,9,8) 120.6765 estimate D2E/DX2 ! ! A22 A(4,9,13) 122.0069 estimate D2E/DX2 ! ! A23 A(8,9,13) 117.3166 estimate D2E/DX2 ! ! A24 A(6,14,15) 123.6822 estimate D2E/DX2 ! ! A25 A(6,14,16) 123.3909 estimate D2E/DX2 ! ! A26 A(15,14,16) 112.9268 estimate D2E/DX2 ! ! A27 A(1,15,14) 104.9444 estimate D2E/DX2 ! ! A28 A(3,15,14) 95.5217 estimate D2E/DX2 ! ! A29 A(5,17,18) 123.6866 estimate D2E/DX2 ! ! A30 A(5,17,19) 123.3895 estimate D2E/DX2 ! ! A31 A(18,17,19) 112.9238 estimate D2E/DX2 ! ! A32 A(1,18,17) 100.7976 estimate D2E/DX2 ! ! D1 D(2,1,15,14) -122.1584 estimate D2E/DX2 ! ! D2 D(18,1,15,14) -108.687 estimate D2E/DX2 ! ! D3 D(2,1,18,17) -76.8718 estimate D2E/DX2 ! ! D4 D(3,1,18,17) 125.1677 estimate D2E/DX2 ! ! D5 D(15,1,18,17) 111.0446 estimate D2E/DX2 ! ! D6 D(9,4,5,6) -2.2524 estimate D2E/DX2 ! ! D7 D(9,4,5,17) 177.5057 estimate D2E/DX2 ! ! D8 D(10,4,5,6) 177.9665 estimate D2E/DX2 ! ! D9 D(10,4,5,17) -2.2754 estimate D2E/DX2 ! ! D10 D(5,4,9,8) 0.1815 estimate D2E/DX2 ! ! D11 D(5,4,9,13) -179.7748 estimate D2E/DX2 ! ! D12 D(10,4,9,8) 179.9514 estimate D2E/DX2 ! ! D13 D(10,4,9,13) -0.0049 estimate D2E/DX2 ! ! D14 D(4,5,6,7) 3.1782 estimate D2E/DX2 ! ! D15 D(4,5,6,14) -176.5662 estimate D2E/DX2 ! ! D16 D(17,5,6,7) -176.573 estimate D2E/DX2 ! ! D17 D(17,5,6,14) 3.6827 estimate D2E/DX2 ! ! D18 D(4,5,17,18) -179.6224 estimate D2E/DX2 ! ! D19 D(4,5,17,19) 0.2789 estimate D2E/DX2 ! ! D20 D(6,5,17,18) 0.1216 estimate D2E/DX2 ! ! D21 D(6,5,17,19) -179.9772 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -2.2674 estimate D2E/DX2 ! ! D23 D(5,6,7,11) 177.9472 estimate D2E/DX2 ! ! D24 D(14,6,7,8) 177.4841 estimate D2E/DX2 ! ! D25 D(14,6,7,11) -2.3013 estimate D2E/DX2 ! ! D26 D(5,6,14,15) 0.1255 estimate D2E/DX2 ! ! D27 D(5,6,14,16) -179.9809 estimate D2E/DX2 ! ! D28 D(7,6,14,15) -179.6116 estimate D2E/DX2 ! ! D29 D(7,6,14,16) 0.2821 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.197 estimate D2E/DX2 ! ! D31 D(6,7,8,12) -179.768 estimate D2E/DX2 ! ! D32 D(11,7,8,9) 179.9714 estimate D2E/DX2 ! ! D33 D(11,7,8,12) 0.0064 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.9221 estimate D2E/DX2 ! ! D35 D(7,8,9,13) -179.1196 estimate D2E/DX2 ! ! D36 D(12,8,9,4) -179.1112 estimate D2E/DX2 ! ! D37 D(12,8,9,13) 0.847 estimate D2E/DX2 ! ! D38 D(6,14,15,1) 59.213 estimate D2E/DX2 ! ! D39 D(6,14,15,3) 101.2164 estimate D2E/DX2 ! ! D40 D(16,14,15,1) -120.6906 estimate D2E/DX2 ! ! D41 D(16,14,15,3) -78.6872 estimate D2E/DX2 ! ! D42 D(5,17,18,1) -61.064 estimate D2E/DX2 ! ! D43 D(19,17,18,1) 119.0255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.080242 0.971201 1.205679 2 8 0 1.159287 2.140615 1.979210 3 8 0 1.620728 -0.324718 1.181324 4 6 0 -2.823301 1.904072 0.605462 5 6 0 -1.456407 1.555297 0.179924 6 6 0 -1.203329 0.138156 -0.194854 7 6 0 -2.357226 -0.777993 -0.177246 8 6 0 -3.585035 -0.376923 0.204020 9 6 0 -3.822871 1.001577 0.616054 10 1 0 -2.986105 2.937992 0.909884 11 1 0 -2.164162 -1.805005 -0.487311 12 1 0 -4.435179 -1.056791 0.219661 13 1 0 -4.832817 1.262750 0.927518 14 6 0 0.014055 -0.317628 -0.534211 15 1 0 0.899184 0.300600 -0.560426 16 1 0 0.209295 -1.343373 -0.808117 17 6 0 -0.501897 2.499931 0.137608 18 1 0 0.515609 2.309963 -0.170465 19 1 0 -0.673984 3.530892 0.407508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 4 C 4.058097 4.219496 5.004849 0.000000 5 C 2.797844 3.228294 3.742462 1.473473 0.000000 6 C 2.805380 3.783960 3.175439 2.526514 1.487547 7 C 4.097358 5.053161 4.227917 2.832547 2.526516 8 C 4.958384 5.656668 5.296963 2.438100 2.874911 9 C 4.938532 5.289376 5.631284 1.346755 2.469203 10 H 4.526691 4.354714 5.651713 1.090032 2.187387 11 H 4.593440 5.718125 4.393288 3.922482 3.498250 12 H 5.958595 6.679631 6.175333 3.393184 3.962028 13 H 5.926773 6.146708 6.650768 2.133816 3.470536 14 C 2.413515 3.697539 2.350427 3.779602 2.485980 15 H 1.897792 3.146912 1.986288 4.217500 2.769692 16 H 3.189228 4.561781 2.643421 4.662696 3.486126 17 C 2.445599 2.506020 3.684226 2.441895 1.343582 18 H 2.001216 2.250355 3.160722 3.451830 2.140360 19 H 3.204122 2.786395 4.553045 2.702831 2.137043 6 7 8 9 10 6 C 0.000000 7 C 1.473471 0.000000 8 C 2.469197 1.346751 0.000000 9 C 2.874903 2.438096 1.458287 0.000000 10 H 3.498260 3.922484 3.441747 2.129839 0.000000 11 H 2.187374 1.090031 2.129845 3.441749 5.012361 12 H 3.470530 2.133812 1.088673 2.183788 4.305173 13 H 3.962022 3.393182 2.183789 1.088674 2.493410 14 C 1.343475 2.441789 3.674500 4.217276 4.656762 15 H 2.140231 3.451723 4.599091 4.916632 4.920682 16 H 2.136943 2.702717 4.044179 4.877029 5.611790 17 C 2.486065 3.779704 4.217397 3.674621 2.638104 18 H 2.769854 4.217665 4.916796 4.599227 3.718007 19 H 3.486216 4.662802 4.877155 4.044306 2.439224 11 12 13 14 15 11 H 0.000000 12 H 2.493422 0.000000 13 H 4.305180 2.457528 0.000000 14 C 2.638015 4.572786 5.303434 0.000000 15 H 3.717930 5.559359 5.999628 1.079974 0.000000 16 H 2.439122 4.765459 5.935250 1.079489 1.799984 17 C 4.656836 5.303556 4.572903 2.942139 2.699507 18 H 4.920826 5.999795 5.559486 2.699648 2.082484 19 H 5.611873 5.935378 4.765582 4.021359 3.721093 16 17 18 19 16 H 0.000000 17 C 4.021340 0.000000 18 H 3.721195 1.079961 0.000000 19 H 5.100625 1.079509 1.799958 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 16 0 1.956137 -0.012523 -0.242902 2 8 0 2.334650 -1.314394 -0.608941 3 8 0 2.318975 1.315979 -0.517780 4 6 0 -1.844852 -1.419305 -0.038944 5 6 0 -0.648262 -0.734427 0.480901 6 6 0 -0.651710 0.752844 0.452438 7 6 0 -1.879109 1.413005 -0.025886 8 6 0 -2.943524 0.714958 -0.465761 9 6 0 -2.922234 -0.743090 -0.481358 10 1 0 -1.814715 -2.508909 -0.043751 11 1 0 -1.880204 2.502902 -0.008764 12 1 0 -3.847859 1.205247 -0.822136 13 1 0 -3.806540 -1.251617 -0.861641 14 6 0 0.404645 1.489573 0.834890 15 1 0 1.333294 1.066641 1.188562 16 1 0 0.413309 2.568906 0.818740 17 6 0 0.383902 -1.449903 0.958336 18 1 0 1.284866 -1.008384 1.357887 19 1 0 0.397517 -2.529030 0.983595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9392861 0.7352469 0.5935779 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4017820223 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) = 0.541856899958E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.19853 -1.13167 -1.09698 -1.02916 -0.99456 Alpha occ. eigenvalues -- -0.90865 -0.85706 -0.77330 -0.73844 -0.72896 Alpha occ. eigenvalues -- -0.64906 -0.62017 -0.59948 -0.57118 -0.55478 Alpha occ. eigenvalues -- -0.55214 -0.53022 -0.51700 -0.50833 -0.49328 Alpha occ. eigenvalues -- -0.47364 -0.46166 -0.44621 -0.43458 -0.42992 Alpha occ. eigenvalues -- -0.40233 -0.39565 -0.34049 -0.31973 Alpha virt. eigenvalues -- -0.03287 -0.01924 0.01708 0.03275 0.03307 Alpha virt. eigenvalues -- 0.08804 0.11418 0.13318 0.13786 0.15029 Alpha virt. eigenvalues -- 0.16416 0.18365 0.18972 0.19326 0.20412 Alpha virt. eigenvalues -- 0.20596 0.21023 0.21205 0.21868 0.22120 Alpha virt. eigenvalues -- 0.22190 0.22362 0.22927 0.30942 0.31511 Alpha virt. eigenvalues -- 0.31698 0.33104 0.35550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.828920 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.589096 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.601987 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168054 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.965841 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.000637 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.151222 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.146939 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.131618 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846617 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851313 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.852383 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.335281 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828542 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828562 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838453 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.827932 Mulliken charges: 1 1 S 1.171080 2 O -0.589096 3 O -0.601987 4 C -0.168054 5 C 0.034159 6 C -0.000637 7 C -0.151222 8 C -0.146939 9 C -0.131618 10 H 0.153383 11 H 0.151407 12 H 0.148687 13 H 0.147617 14 C -0.335281 15 H 0.171458 16 H 0.171438 17 C -0.358009 18 H 0.161547 19 H 0.172068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.171080 2 O -0.589096 3 O -0.601987 4 C -0.014670 5 C 0.034159 6 C -0.000637 7 C 0.000184 8 C 0.001748 9 C 0.015999 14 C 0.007615 17 C -0.024394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4301 Y= 0.0562 Z= 1.3943 Tot= 1.9980 N-N= 3.384017820223D+02 E-N=-6.047441268137D+02 KE=-3.443677665169D+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 16 0.029126829 0.001853433 0.059872167 2 8 0.007570676 0.003321137 0.015217530 3 8 0.017926370 -0.013187870 0.021519914 4 6 0.001581040 -0.000086439 -0.000214150 5 6 -0.010476892 -0.003365791 -0.002749977 6 6 -0.012044924 0.000282335 -0.001626432 7 6 0.001630134 0.000817391 0.000581184 8 6 -0.000623338 0.000910745 0.000349742 9 6 0.000026415 -0.001200471 -0.000309345 10 1 0.000096366 0.000156101 0.000075411 11 1 0.000142900 -0.000137898 -0.000012401 12 1 -0.000061984 -0.000043592 -0.000103790 13 1 -0.000134128 0.000077767 0.000036670 14 6 -0.019863973 -0.009444500 -0.023267991 15 1 0.000282836 -0.004397831 -0.039246622 16 1 0.001276364 -0.002101749 0.001154410 17 6 -0.014085896 0.008452890 -0.011410756 18 1 -0.002909208 0.016750276 -0.021662630 19 1 0.000540415 0.001344066 0.001797063 ------------------------------------------------------------------- Cartesian Forces: Max 0.059872167 RMS 0.013069607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029807653 RMS 0.006960560 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00864 0.01192 0.01289 0.01625 0.01655 Eigenvalues --- 0.01755 0.01854 0.01992 0.01997 0.02076 Eigenvalues --- 0.02176 0.02223 0.02443 0.03044 0.03861 Eigenvalues --- 0.06509 0.08997 0.09400 0.12658 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16792 0.18798 0.22000 0.22534 0.23219 Eigenvalues --- 0.24587 0.30697 0.31397 0.33610 0.34015 Eigenvalues --- 0.34809 0.34809 0.34966 0.34966 0.34996 Eigenvalues --- 0.36054 0.36056 0.36577 0.52928 0.53436 Eigenvalues --- 0.54403 0.54807 1.06478 1.196061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76535626D-02 EMin= 8.63917685D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.03135500 RMS(Int)= 0.00124543 Iteration 2 RMS(Cart)= 0.00148340 RMS(Int)= 0.00048329 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00048328 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048328 Iteration 1 RMS(Cart)= 0.00009573 RMS(Int)= 0.00005135 Iteration 2 RMS(Cart)= 0.00003397 RMS(Int)= 0.00005695 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00006133 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00006318 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00006388 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.01157 0.00000 0.00764 0.00764 2.66143 R2 2.65379 0.00828 0.00000 0.00805 0.00836 2.66214 R3 4.56088 0.02981 0.00000 0.00000 0.00000 4.56088 R4 3.58631 0.02383 0.00000 0.10486 0.10481 3.69112 R5 4.62151 0.02621 0.00000 0.00000 0.00000 4.62151 R6 3.78175 0.02381 0.00000 0.11021 0.11050 3.89225 R7 3.75354 0.02389 0.00000 0.20614 0.20668 3.96022 R8 2.78446 -0.00146 0.00000 -0.00373 -0.00373 2.78073 R9 2.54500 0.00057 0.00000 0.00116 0.00117 2.54616 R10 2.05986 0.00015 0.00000 0.00034 0.00034 2.06020 R11 2.81106 -0.00326 0.00000 -0.02151 -0.02113 2.78992 R12 2.53900 0.00741 0.00000 0.00567 0.00590 2.54490 R13 2.78446 -0.00158 0.00000 -0.00391 -0.00392 2.78054 R14 2.53880 0.00806 0.00000 0.00710 0.00726 2.54606 R15 2.54499 0.00056 0.00000 0.00119 0.00119 2.54618 R16 2.05986 0.00016 0.00000 0.00035 0.00035 2.06021 R17 2.75576 -0.00064 0.00000 -0.00021 -0.00020 2.75557 R18 2.05729 0.00007 0.00000 0.00016 0.00016 2.05746 R19 2.05730 0.00015 0.00000 0.00034 0.00034 2.05763 R20 2.04086 0.01121 0.00000 -0.00315 -0.00255 2.03831 R21 2.03994 0.00194 0.00000 0.00410 0.00410 2.04404 R22 2.04083 0.00463 0.00000 -0.00895 -0.00891 2.03192 R23 2.03998 0.00165 0.00000 0.00349 0.00349 2.04346 A1 2.42849 -0.01206 0.00000 -0.07571 -0.07619 2.35230 A2 2.51874 0.00804 0.00000 0.00660 0.00687 2.52562 A3 1.40766 0.01435 0.00000 0.03823 0.03784 1.44550 A4 2.36599 -0.00556 0.00000 0.00265 0.00005 2.36604 A5 1.12579 -0.00563 0.00000 -0.03304 -0.03231 1.09348 A6 2.13196 -0.00046 0.00000 -0.00409 -0.00408 2.12788 A7 2.03055 0.00012 0.00000 0.00153 0.00152 2.03207 A8 2.12067 0.00035 0.00000 0.00257 0.00256 2.12323 A9 2.04439 0.00064 0.00000 0.00462 0.00455 2.04894 A10 2.09637 0.00142 0.00000 0.01420 0.01414 2.11051 A11 2.14242 -0.00206 0.00000 -0.01870 -0.01902 2.12339 A12 2.04439 0.00075 0.00000 0.00469 0.00466 2.04906 A13 2.14243 -0.00241 0.00000 -0.01953 -0.01988 2.12254 A14 2.09636 0.00166 0.00000 0.01472 0.01473 2.11109 A15 2.13196 -0.00040 0.00000 -0.00369 -0.00370 2.12826 A16 2.03053 0.00009 0.00000 0.00135 0.00136 2.03189 A17 2.12069 0.00031 0.00000 0.00235 0.00235 2.12304 A18 2.10620 -0.00034 0.00000 -0.00092 -0.00091 2.10529 A19 2.12942 0.00014 0.00000 0.00032 0.00031 2.12974 A20 2.04756 0.00020 0.00000 0.00060 0.00059 2.04815 A21 2.10620 -0.00019 0.00000 -0.00048 -0.00046 2.10574 A22 2.12942 0.00005 0.00000 0.00006 0.00004 2.12946 A23 2.04756 0.00013 0.00000 0.00043 0.00041 2.04797 A24 2.15866 0.00749 0.00000 0.04933 0.04848 2.20714 A25 2.15358 -0.00311 0.00000 -0.02182 -0.02146 2.13212 A26 1.97094 -0.00438 0.00000 -0.02748 -0.02713 1.94382 A27 1.83163 0.00067 0.00000 -0.05966 -0.05858 1.77304 A28 1.66717 0.01012 0.00000 0.01303 0.01196 1.67913 A29 2.15874 0.00686 0.00000 0.04415 0.04328 2.20201 A30 2.15355 -0.00299 0.00000 -0.02008 -0.01983 2.13372 A31 1.97089 -0.00387 0.00000 -0.02411 -0.02385 1.94704 A32 1.75925 0.00122 0.00000 -0.05729 -0.05657 1.70268 D1 -2.13207 0.00075 0.00000 0.01081 0.01166 -2.12041 D2 -1.89695 0.00814 0.00000 0.00322 0.00421 -1.89274 D3 -1.34167 -0.00708 0.00000 0.01373 0.01246 -1.32920 D4 2.18459 0.00176 0.00000 0.11092 0.11095 2.29554 D5 1.93809 -0.00468 0.00000 0.00717 0.00611 1.94421 D6 -0.03931 -0.00012 0.00000 -0.00681 -0.00692 -0.04623 D7 3.09806 0.00018 0.00000 0.02475 0.02490 3.12295 D8 3.10610 -0.00011 0.00000 -0.00738 -0.00747 3.09863 D9 -0.03971 0.00019 0.00000 0.02418 0.02434 -0.01537 D10 0.00317 0.00013 0.00000 0.00857 0.00865 0.01182 D11 -3.13766 0.00006 0.00000 0.00203 0.00207 -3.13560 D12 3.14074 0.00012 0.00000 0.00916 0.00923 -3.13321 D13 -0.00008 0.00005 0.00000 0.00263 0.00264 0.00256 D14 0.05547 -0.00001 0.00000 -0.00240 -0.00240 0.05307 D15 -3.08166 0.00034 0.00000 0.02697 0.02677 -3.05490 D16 -3.08178 -0.00032 0.00000 -0.03495 -0.03455 -3.11633 D17 0.06427 0.00002 0.00000 -0.00558 -0.00538 0.05889 D18 -3.13500 0.00103 0.00000 0.03214 0.03240 -3.10260 D19 0.00487 -0.00068 0.00000 0.00085 0.00083 0.00570 D20 0.00212 0.00135 0.00000 0.06561 0.06565 0.06777 D21 -3.14119 -0.00036 0.00000 0.03431 0.03408 -3.10712 D22 -0.03957 0.00018 0.00000 0.01064 0.01075 -0.02882 D23 3.10577 0.00012 0.00000 0.00831 0.00844 3.11420 D24 3.09768 -0.00016 0.00000 -0.01801 -0.01831 3.07937 D25 -0.04017 -0.00022 0.00000 -0.02034 -0.02062 -0.06079 D26 0.00219 -0.00041 0.00000 -0.05341 -0.05327 -0.05108 D27 -3.14126 0.00025 0.00000 -0.03412 -0.03426 3.10766 D28 -3.13481 -0.00005 0.00000 -0.02317 -0.02304 3.12533 D29 0.00492 0.00060 0.00000 -0.00388 -0.00404 0.00089 D30 0.00344 -0.00019 0.00000 -0.00949 -0.00958 -0.00614 D31 -3.13754 -0.00014 0.00000 -0.00428 -0.00430 3.14134 D32 3.14109 -0.00012 0.00000 -0.00704 -0.00715 3.13394 D33 0.00011 -0.00007 0.00000 -0.00184 -0.00187 -0.00176 D34 0.01609 0.00000 0.00000 -0.00050 -0.00048 0.01561 D35 -3.12623 0.00007 0.00000 0.00574 0.00580 -3.12043 D36 -3.12608 -0.00005 0.00000 -0.00547 -0.00552 -3.13160 D37 0.01478 0.00002 0.00000 0.00077 0.00076 0.01555 D38 1.03346 0.00269 0.00000 0.04612 0.04679 1.08025 D39 1.76656 0.00281 0.00000 0.02542 0.02401 1.79057 D40 -2.10645 0.00210 0.00000 0.02864 0.02952 -2.07693 D41 -1.37335 0.00222 0.00000 0.00794 0.00674 -1.36661 D42 -1.06577 -0.00563 0.00000 -0.05491 -0.05552 -1.12129 D43 2.07739 -0.00408 0.00000 -0.02653 -0.02680 2.05058 Item Value Threshold Converged? Maximum Force 0.021318 0.000450 NO RMS Force 0.004960 0.000300 NO Maximum Displacement 0.180945 0.001800 NO RMS Displacement 0.031803 0.001200 NO Predicted change in Energy=-9.660890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.077670 0.959051 1.224205 2 8 0 1.149436 2.110429 2.032090 3 8 0 1.716480 -0.296527 1.227121 4 6 0 -2.831132 1.905715 0.596788 5 6 0 -1.473133 1.552525 0.153606 6 6 0 -1.224361 0.145631 -0.218430 7 6 0 -2.369921 -0.777085 -0.182410 8 6 0 -3.596356 -0.375984 0.205410 9 6 0 -3.831612 1.003440 0.615462 10 1 0 -2.986867 2.939149 0.907146 11 1 0 -2.173877 -1.805816 -0.485478 12 1 0 -4.445009 -1.057495 0.232363 13 1 0 -4.838320 1.264530 0.937903 14 6 0 0.008328 -0.292208 -0.540988 15 1 0 0.903641 0.305561 -0.608246 16 1 0 0.206163 -1.327254 -0.784970 17 6 0 -0.493167 2.475742 0.122806 18 1 0 0.515230 2.319648 -0.216197 19 1 0 -0.657105 3.501565 0.423040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408367 0.000000 3 O 1.408745 2.600567 0.000000 4 C 4.070449 4.236380 5.091950 0.000000 5 C 2.829309 3.273809 3.839930 1.471500 0.000000 6 C 2.835876 3.815781 3.306609 2.518768 1.476364 7 C 4.108359 5.062373 4.349297 2.831481 2.518773 8 C 4.966566 5.660525 5.410770 2.438216 2.868781 9 C 4.947078 5.295573 5.731087 1.347372 2.465203 10 H 4.532304 4.365923 5.717819 1.090211 2.186764 11 H 4.597832 5.720099 4.510635 3.921574 3.489688 12 H 5.962398 6.676269 6.287492 3.393821 3.956066 13 H 5.930786 6.145406 6.744327 2.134545 3.467355 14 C 2.413514 3.700746 2.458457 3.766687 2.465812 15 H 1.953257 3.207699 2.095660 4.238057 2.790053 16 H 3.165991 4.543484 2.718817 4.646127 3.463248 17 C 2.445600 2.544987 3.713156 2.452686 1.346704 18 H 2.059689 2.345375 3.220332 3.468489 2.163057 19 H 3.180516 2.790679 4.550379 2.702465 2.130082 6 7 8 9 10 6 C 0.000000 7 C 1.471397 0.000000 8 C 2.465377 1.347379 0.000000 9 C 2.868618 2.437911 1.458183 0.000000 10 H 3.489569 3.921499 3.442966 2.132051 0.000000 11 H 2.186559 1.090215 2.131945 3.442683 5.011491 12 H 3.467463 2.134633 1.088759 2.184142 4.307514 13 H 3.955976 3.393566 2.184103 1.088852 2.496632 14 C 1.347319 2.453518 3.682102 4.214406 4.637883 15 H 2.169315 3.474143 4.623474 4.940356 4.936421 16 H 2.129965 2.702216 4.042885 4.867953 5.591144 17 C 2.465868 3.767791 4.215323 3.681793 2.654897 18 H 2.784337 4.232610 4.934503 4.617260 3.729660 19 H 3.463460 4.648349 4.870518 4.044150 2.445090 11 12 13 14 15 11 H 0.000000 12 H 2.496661 0.000000 13 H 4.307237 2.458512 0.000000 14 C 2.656334 4.584315 5.300995 0.000000 15 H 3.734180 5.583243 6.023315 1.078628 0.000000 16 H 2.446080 4.768766 5.927263 1.081658 1.784318 17 C 4.639669 5.302153 4.583860 2.890271 2.682386 18 H 4.931861 6.017497 5.577250 2.680341 2.088327 19 H 5.594130 5.930396 4.769903 3.970499 3.703230 16 17 18 19 16 H 0.000000 17 C 3.971888 0.000000 18 H 3.703905 1.075245 0.000000 19 H 5.051931 1.081355 1.783233 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 16 0 1.954891 -0.018192 -0.241991 2 8 0 2.327966 -1.317863 -0.635907 3 8 0 2.432657 1.277935 -0.518323 4 6 0 -1.864206 -1.410745 -0.032592 5 6 0 -0.681388 -0.721302 0.506781 6 6 0 -0.679369 0.754580 0.469127 7 6 0 -1.888043 1.420622 -0.041271 8 6 0 -2.949591 0.723742 -0.491720 9 6 0 -2.933494 -0.734346 -0.495752 10 1 0 -1.831569 -2.500465 -0.035070 11 1 0 -1.879478 2.510797 -0.037313 12 1 0 -3.844709 1.215142 -0.869458 13 1 0 -3.811725 -1.243062 -0.890110 14 6 0 0.398015 1.469243 0.848295 15 1 0 1.320279 1.076174 1.246244 16 1 0 0.420223 2.549372 0.795269 17 6 0 0.367786 -1.417674 0.984184 18 1 0 1.256047 -1.003381 1.426343 19 1 0 0.389436 -2.498807 0.987474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9463208 0.7205744 0.5884145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4385448349 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001937 0.001983 0.003391 Ang= 0.50 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) = 0.424628025600E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 16 0.026158279 -0.001099868 0.055419738 2 8 0.004739459 0.004422228 0.011535819 3 8 0.013077758 -0.010263707 0.012855004 4 6 0.001215921 0.000814692 -0.000281840 5 6 -0.005131246 0.002788680 -0.000878295 6 6 -0.003093696 -0.003711393 -0.002641555 7 6 0.001526467 -0.000246978 -0.000235851 8 6 -0.000218593 0.000773651 0.000387871 9 6 0.000058758 -0.000900723 0.000019867 10 1 -0.000060379 0.000070614 -0.000107752 11 1 -0.000037296 -0.000014231 -0.000073832 12 1 -0.000053033 -0.000061006 -0.000140266 13 1 -0.000071278 0.000101647 -0.000069389 14 6 -0.018977572 -0.013602904 -0.019527549 15 1 -0.001408251 -0.002738925 -0.031041183 16 1 0.001294918 -0.002186244 0.000762171 17 6 -0.017498698 0.012343811 -0.009137456 18 1 -0.001935775 0.011684373 -0.018732543 19 1 0.000414258 0.001826284 0.001887040 ------------------------------------------------------------------- Cartesian Forces: Max 0.055419738 RMS 0.011387889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026050823 RMS 0.005516125 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.17D-02 DEPred=-9.66D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0619D+00 Trust test= 1.21D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05611425 RMS(Int)= 0.02046381 Iteration 2 RMS(Cart)= 0.01973426 RMS(Int)= 0.00278526 Iteration 3 RMS(Cart)= 0.00054502 RMS(Int)= 0.00274479 Iteration 4 RMS(Cart)= 0.00000389 RMS(Int)= 0.00274479 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00274479 Iteration 1 RMS(Cart)= 0.00055086 RMS(Int)= 0.00027842 Iteration 2 RMS(Cart)= 0.00019599 RMS(Int)= 0.00030884 Iteration 3 RMS(Cart)= 0.00007201 RMS(Int)= 0.00033332 Iteration 4 RMS(Cart)= 0.00002720 RMS(Int)= 0.00034398 Iteration 5 RMS(Cart)= 0.00001050 RMS(Int)= 0.00034825 Iteration 6 RMS(Cart)= 0.00000412 RMS(Int)= 0.00034992 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00035058 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00035083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66143 0.01047 0.01528 0.00000 0.01528 2.67671 R2 2.66214 0.00804 0.01671 0.00000 0.01827 2.68041 R3 4.56088 0.02605 0.00000 0.00000 0.00000 4.56088 R4 3.69112 0.02137 0.20963 0.00000 0.20897 3.90009 R5 4.62151 0.02371 0.00000 0.00000 0.00000 4.62151 R6 3.89225 0.02054 0.22100 0.00000 0.22198 4.11423 R7 3.96022 0.01529 0.41337 0.00000 0.41652 4.37674 R8 2.78073 -0.00117 -0.00746 0.00000 -0.00744 2.77329 R9 2.54616 0.00051 0.00233 0.00000 0.00240 2.54857 R10 2.06020 0.00004 0.00068 0.00000 0.00068 2.06088 R11 2.78992 0.00463 -0.04227 0.00000 -0.03998 2.74994 R12 2.54490 0.00320 0.01180 0.00000 0.01332 2.55822 R13 2.78054 -0.00120 -0.00784 0.00000 -0.00790 2.77263 R14 2.54606 0.00254 0.01453 0.00000 0.01522 2.56129 R15 2.54618 0.00053 0.00237 0.00000 0.00235 2.54853 R16 2.06021 0.00003 0.00070 0.00000 0.00070 2.06090 R17 2.75557 -0.00003 -0.00039 0.00000 -0.00035 2.75522 R18 2.05746 0.00008 0.00032 0.00000 0.00032 2.05778 R19 2.05763 0.00007 0.00067 0.00000 0.00067 2.05830 R20 2.03831 0.00799 -0.00509 0.00000 -0.00238 2.03593 R21 2.04404 0.00216 0.00820 0.00000 0.00820 2.05224 R22 2.03192 0.00465 -0.01782 0.00000 -0.01801 2.01391 R23 2.04346 0.00219 0.00698 0.00000 0.00698 2.05044 A1 2.35230 -0.00628 -0.15238 0.00000 -0.15510 2.19720 A2 2.52562 0.00636 0.01374 0.00000 0.01517 2.54079 A3 1.44550 0.00894 0.07568 0.00000 0.07342 1.51891 A4 2.36604 -0.00506 0.00011 0.00000 -0.01422 2.35182 A5 1.09348 -0.00222 -0.06462 0.00000 -0.06053 1.03294 A6 2.12788 -0.00040 -0.00817 0.00000 -0.00804 2.11984 A7 2.03207 0.00022 0.00304 0.00000 0.00298 2.03505 A8 2.12323 0.00018 0.00513 0.00000 0.00507 2.12830 A9 2.04894 -0.00011 0.00909 0.00000 0.00852 2.05746 A10 2.11051 -0.00055 0.02828 0.00000 0.02769 2.13820 A11 2.12339 0.00066 -0.03804 0.00000 -0.03952 2.08387 A12 2.04906 -0.00016 0.00933 0.00000 0.00925 2.05831 A13 2.12254 0.00085 -0.03977 0.00000 -0.04177 2.08077 A14 2.11109 -0.00069 0.02946 0.00000 0.02925 2.14034 A15 2.12826 -0.00039 -0.00741 0.00000 -0.00747 2.12079 A16 2.03189 0.00022 0.00272 0.00000 0.00274 2.03463 A17 2.12304 0.00017 0.00470 0.00000 0.00473 2.12776 A18 2.10529 0.00055 -0.00182 0.00000 -0.00181 2.10348 A19 2.12974 -0.00034 0.00062 0.00000 0.00058 2.13032 A20 2.04815 -0.00021 0.00117 0.00000 0.00113 2.04927 A21 2.10574 0.00052 -0.00093 0.00000 -0.00081 2.10493 A22 2.12946 -0.00032 0.00008 0.00000 -0.00003 2.12943 A23 2.04797 -0.00019 0.00082 0.00000 0.00070 2.04867 A24 2.20714 0.00169 0.09696 0.00000 0.09225 2.29939 A25 2.13212 -0.00019 -0.04292 0.00000 -0.04085 2.09126 A26 1.94382 -0.00151 -0.05425 0.00000 -0.05226 1.89156 A27 1.77304 0.00122 -0.11717 0.00000 -0.11107 1.66197 A28 1.67913 0.00644 0.02391 0.00000 0.01621 1.69534 A29 2.20201 0.00113 0.08655 0.00000 0.08105 2.28307 A30 2.13372 -0.00020 -0.03966 0.00000 -0.03805 2.09567 A31 1.94704 -0.00095 -0.04770 0.00000 -0.04593 1.90111 A32 1.70268 0.00157 -0.11313 0.00000 -0.10922 1.59347 D1 -2.12041 -0.00008 0.02331 0.00000 0.02767 -2.09274 D2 -1.89274 0.00432 0.00842 0.00000 0.01375 -1.87899 D3 -1.32920 -0.00381 0.02492 0.00000 0.01860 -1.31061 D4 2.29554 0.00099 0.22190 0.00000 0.21938 2.51492 D5 1.94421 -0.00263 0.01223 0.00000 0.00715 1.95136 D6 -0.04623 -0.00001 -0.01383 0.00000 -0.01443 -0.06066 D7 3.12295 0.00021 0.04979 0.00000 0.05037 -3.10986 D8 3.09863 0.00004 -0.01494 0.00000 -0.01536 3.08327 D9 -0.01537 0.00026 0.04869 0.00000 0.04944 0.03407 D10 0.01182 0.00004 0.01730 0.00000 0.01774 0.02955 D11 -3.13560 0.00011 0.00413 0.00000 0.00435 -3.13125 D12 -3.13321 -0.00001 0.01845 0.00000 0.01872 -3.11450 D13 0.00256 0.00006 0.00529 0.00000 0.00533 0.00789 D14 0.05307 -0.00002 -0.00481 0.00000 -0.00483 0.04824 D15 -3.05490 0.00018 0.05353 0.00000 0.05221 -3.00268 D16 -3.11633 -0.00026 -0.06911 0.00000 -0.06644 3.10041 D17 0.05889 -0.00005 -0.01077 0.00000 -0.00940 0.04949 D18 -3.10260 0.00090 0.06481 0.00000 0.06632 -3.03628 D19 0.00570 0.00002 0.00166 0.00000 0.00150 0.00720 D20 0.06777 0.00114 0.13130 0.00000 0.13127 0.19905 D21 -3.10712 0.00025 0.06815 0.00000 0.06646 -3.04066 D22 -0.02882 0.00008 0.02150 0.00000 0.02210 -0.00672 D23 3.11420 0.00001 0.01688 0.00000 0.01763 3.13184 D24 3.07937 -0.00009 -0.03662 0.00000 -0.03848 3.04089 D25 -0.06079 -0.00016 -0.04124 0.00000 -0.04295 -0.10373 D26 -0.05108 -0.00073 -0.10654 0.00000 -0.10533 -0.15641 D27 3.10766 -0.00013 -0.06853 0.00000 -0.06919 3.03847 D28 3.12533 -0.00052 -0.04608 0.00000 -0.04501 3.08032 D29 0.00089 0.00007 -0.00807 0.00000 -0.00887 -0.00799 D30 -0.00614 -0.00005 -0.01916 0.00000 -0.01966 -0.02580 D31 3.14134 -0.00011 -0.00861 0.00000 -0.00870 3.13264 D32 3.13394 0.00002 -0.01430 0.00000 -0.01496 3.11899 D33 -0.00176 -0.00003 -0.00375 0.00000 -0.00399 -0.00575 D34 0.01561 0.00002 -0.00097 0.00000 -0.00085 0.01475 D35 -3.12043 -0.00004 0.01160 0.00000 0.01193 -3.10849 D36 -3.13160 0.00008 -0.01104 0.00000 -0.01133 3.14026 D37 0.01555 0.00001 0.00153 0.00000 0.00146 0.01701 D38 1.08025 0.00186 0.09358 0.00000 0.09724 1.17749 D39 1.79057 0.00182 0.04802 0.00000 0.03982 1.83039 D40 -2.07693 0.00132 0.05903 0.00000 0.06412 -2.01282 D41 -1.36661 0.00128 0.01348 0.00000 0.00670 -1.35991 D42 -1.12129 -0.00328 -0.11104 0.00000 -0.11497 -1.23626 D43 2.05058 -0.00248 -0.05361 0.00000 -0.05551 1.99507 Item Value Threshold Converged? Maximum Force 0.013231 0.000450 NO RMS Force 0.003420 0.000300 NO Maximum Displacement 0.325543 0.001800 NO RMS Displacement 0.063735 0.001200 NO Predicted change in Energy=-9.466828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.062338 0.929024 1.261987 2 8 0 1.117280 2.040902 2.137802 3 8 0 1.888750 -0.221965 1.326542 4 6 0 -2.842286 1.908867 0.581072 5 6 0 -1.504158 1.547443 0.098855 6 6 0 -1.265110 0.159964 -0.269092 7 6 0 -2.393072 -0.775284 -0.193383 8 6 0 -3.615536 -0.374043 0.210806 9 6 0 -3.844409 1.007081 0.618089 10 1 0 -2.982656 2.941011 0.904054 11 1 0 -2.191549 -1.807205 -0.483036 12 1 0 -4.460774 -1.058637 0.262504 13 1 0 -4.843284 1.267963 0.965305 14 6 0 -0.003235 -0.239001 -0.561559 15 1 0 0.909810 0.315246 -0.702562 16 1 0 0.202517 -1.289741 -0.743221 17 6 0 -0.473699 2.425301 0.086104 18 1 0 0.512988 2.335477 -0.306488 19 1 0 -0.617829 3.438212 0.447444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416454 0.000000 3 O 1.418414 2.524654 0.000000 4 C 4.082870 4.256642 5.242029 0.000000 5 C 2.884827 3.357491 4.018687 1.467564 0.000000 6 C 2.890099 3.873867 3.555101 2.503782 1.455207 7 C 4.118571 5.068322 4.577153 2.829530 2.504123 8 C 4.968447 5.651974 5.618287 2.438584 2.857019 9 C 4.949431 5.291188 5.906062 1.348644 2.457310 10 H 4.531908 4.375135 5.823531 1.090570 2.185482 11 H 4.595632 5.711836 4.736707 3.919818 3.473438 12 H 5.954371 6.651208 6.492199 3.395154 3.944618 13 H 5.922776 6.123766 6.904395 2.135975 3.461013 14 C 2.413514 3.706758 2.672980 3.738871 2.424934 15 H 2.063841 3.329954 2.316070 4.273823 2.826273 16 H 3.111763 4.497807 2.875316 4.610387 3.416350 17 C 2.445600 2.624584 3.758706 2.474247 1.353752 18 H 2.177157 2.535054 3.331669 3.496801 2.203220 19 H 3.127694 2.796496 4.522461 2.702770 2.117098 6 7 8 9 10 6 C 0.000000 7 C 1.467214 0.000000 8 C 2.457635 1.348622 0.000000 9 C 2.856131 2.437558 1.458000 0.000000 10 H 3.472817 3.919544 3.445391 2.136465 0.000000 11 H 2.184906 1.090584 2.136144 3.444507 5.009534 12 H 3.461192 2.136238 1.088930 2.184842 4.312030 13 H 3.943949 3.394254 2.184678 1.089206 2.502955 14 C 1.355374 2.476787 3.696418 4.207008 4.597548 15 H 2.223125 3.515330 4.667774 4.982505 4.962574 16 H 2.116689 2.702605 4.040569 4.848316 5.545999 17 C 2.425747 3.742439 4.209871 3.695409 2.688840 18 H 2.809962 4.258498 4.965259 4.648267 3.748547 19 H 3.417501 4.616893 4.855465 4.043556 2.459290 11 12 13 14 15 11 H 0.000000 12 H 2.503111 0.000000 13 H 4.311155 2.460348 0.000000 14 C 2.693353 4.606576 5.294180 0.000000 15 H 3.764494 5.626906 6.065273 1.077368 0.000000 16 H 2.463132 4.776105 5.909402 1.085997 1.754395 17 C 4.603155 5.297708 4.604965 2.781962 2.643563 18 H 4.950505 6.048311 5.607735 2.638083 2.096586 19 H 5.554889 5.918115 4.778351 3.862345 3.661845 16 17 18 19 16 H 0.000000 17 C 3.866082 0.000000 18 H 3.664605 1.065715 0.000000 19 H 4.944107 1.085048 1.750196 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 16 0 1.945590 -0.021016 -0.243780 2 8 0 2.310791 -1.314929 -0.689606 3 8 0 2.643746 1.182026 -0.521569 4 6 0 -1.891341 -1.397879 -0.015658 5 6 0 -0.741648 -0.692449 0.562545 6 6 0 -0.734682 0.761490 0.502210 7 6 0 -1.904924 1.430961 -0.076634 8 6 0 -2.956284 0.730249 -0.548253 9 6 0 -2.945101 -0.727517 -0.524623 10 1 0 -1.849047 -2.487612 -0.009633 11 1 0 -1.880392 2.520967 -0.102277 12 1 0 -3.832700 1.218108 -0.972114 13 1 0 -3.807117 -1.241982 -0.947262 14 6 0 0.380473 1.433957 0.878054 15 1 0 1.289023 1.106303 1.355443 16 1 0 0.431732 2.510778 0.746838 17 6 0 0.342640 -1.342643 1.046497 18 1 0 1.199914 -0.977977 1.564038 19 1 0 0.388057 -2.426126 1.010019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9622297 0.6949820 0.5811603 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8864244033 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005750 0.003720 0.005422 Ang= 1.00 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) = 0.312311132034E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.022498272 -0.004628471 0.048692943 2 8 -0.000882600 0.007475833 0.006553915 3 8 0.006093478 -0.008109439 0.000737389 4 6 0.000664066 0.002616525 -0.000393099 5 6 0.004087886 0.014536664 0.002160322 6 6 0.011560712 -0.011324479 -0.005097056 7 6 0.001743532 -0.002170867 -0.001813682 8 6 0.000209320 0.000754188 0.000648078 9 6 0.000104837 -0.000693145 0.000606099 10 1 -0.000396589 -0.000111281 -0.000473548 11 1 -0.000429501 0.000242337 -0.000199839 12 1 -0.000009222 -0.000054314 -0.000224890 13 1 0.000040961 0.000148112 -0.000292495 14 6 -0.017392281 -0.023708753 -0.013742752 15 1 -0.005103581 0.001547488 -0.020450543 16 1 0.001133665 -0.002425829 -0.000241995 17 6 -0.024604973 0.020368739 -0.003020295 18 1 0.000532177 0.002812800 -0.015568438 19 1 0.000149842 0.002723895 0.002119885 ------------------------------------------------------------------- Cartesian Forces: Max 0.048692943 RMS 0.010631557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021681595 RMS 0.005119159 Search for a local minimum. Step number 3 out of a maximum of 108 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 --- 0.00963 0.01233 0.01309 0.01635 0.01676 Eigenvalues --- 0.01758 0.01832 0.01999 0.02024 0.02078 Eigenvalues --- 0.02143 0.02214 0.02442 0.02629 0.03957 Eigenvalues --- 0.06716 0.08347 0.08643 0.11619 0.15953 Eigenvalues --- 0.15980 0.15997 0.15998 0.16000 0.16001 Eigenvalues --- 0.17704 0.18274 0.21995 0.22626 0.22825 Eigenvalues --- 0.24422 0.31612 0.32874 0.34008 0.34617 Eigenvalues --- 0.34809 0.34809 0.34966 0.34966 0.35137 Eigenvalues --- 0.36050 0.36068 0.36644 0.52364 0.53184 Eigenvalues --- 0.54788 0.55485 1.07085 1.188211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.75570082D-03 EMin= 9.63257134D-03 Quartic linear search produced a step of 0.32788. Iteration 1 RMS(Cart)= 0.05817343 RMS(Int)= 0.00655244 Iteration 2 RMS(Cart)= 0.00694196 RMS(Int)= 0.00186429 Iteration 3 RMS(Cart)= 0.00015909 RMS(Int)= 0.00186015 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00186015 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186015 Iteration 1 RMS(Cart)= 0.00037355 RMS(Int)= 0.00019350 Iteration 2 RMS(Cart)= 0.00013819 RMS(Int)= 0.00021499 Iteration 3 RMS(Cart)= 0.00005247 RMS(Int)= 0.00023293 Iteration 4 RMS(Cart)= 0.00002031 RMS(Int)= 0.00024099 Iteration 5 RMS(Cart)= 0.00000797 RMS(Int)= 0.00024429 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00024561 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00024614 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00024634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67671 0.00989 0.00501 0.01110 0.01611 2.69282 R2 2.68041 0.00842 0.00599 0.01024 0.01602 2.69644 R3 4.56088 0.02168 0.00000 0.00000 0.00000 4.56088 R4 3.90009 0.01843 0.06852 0.13852 0.20490 4.10499 R5 4.62151 0.01954 0.00000 0.00000 0.00000 4.62151 R6 4.11423 0.01536 0.07278 0.13614 0.20902 4.32325 R7 4.37674 0.00322 0.13657 0.10425 0.24516 4.62190 R8 2.77329 -0.00067 -0.00244 -0.00195 -0.00440 2.76889 R9 2.54857 0.00058 0.00079 0.00088 0.00174 2.55031 R10 2.06088 -0.00019 0.00022 -0.00055 -0.00033 2.06055 R11 2.74994 0.01991 -0.01311 0.06484 0.05340 2.80335 R12 2.55822 -0.00448 0.00437 -0.00630 -0.00081 2.55741 R13 2.77263 -0.00074 -0.00259 -0.00241 -0.00507 2.76756 R14 2.56129 -0.00653 0.00499 -0.01101 -0.00543 2.55585 R15 2.54853 0.00078 0.00077 0.00119 0.00198 2.55050 R16 2.06090 -0.00026 0.00023 -0.00074 -0.00051 2.06039 R17 2.75522 0.00092 -0.00011 0.00087 0.00084 2.75606 R18 2.05778 0.00003 0.00011 0.00012 0.00023 2.05801 R19 2.05830 -0.00010 0.00022 -0.00023 -0.00001 2.05829 R20 2.03593 0.00254 -0.00078 -0.01297 -0.01220 2.02373 R21 2.05224 0.00260 0.00269 0.00887 0.01155 2.06379 R22 2.01391 0.00576 -0.00590 0.00231 -0.00419 2.00972 R23 2.05044 0.00323 0.00229 0.01064 0.01293 2.06337 A1 2.19720 0.00375 -0.05085 -0.00956 -0.06199 2.13521 A2 2.54079 0.00357 0.00498 0.02145 0.02549 2.56628 A3 1.51891 -0.00022 0.02407 0.00169 0.02585 1.54476 A4 2.35182 -0.00334 -0.00466 -0.04177 -0.05816 2.29366 A5 1.03294 0.00355 -0.01985 0.00889 -0.00878 1.02416 A6 2.11984 -0.00033 -0.00264 -0.00091 -0.00347 2.11637 A7 2.03505 0.00047 0.00098 0.00239 0.00333 2.03837 A8 2.12830 -0.00014 0.00166 -0.00150 0.00012 2.12842 A9 2.05746 -0.00157 0.00279 -0.00583 -0.00340 2.05405 A10 2.13820 -0.00388 0.00908 -0.02196 -0.01297 2.12524 A11 2.08387 0.00544 -0.01296 0.02801 0.01476 2.09863 A12 2.05831 -0.00188 0.00303 -0.00591 -0.00291 2.05539 A13 2.08077 0.00646 -0.01370 0.02995 0.01536 2.09613 A14 2.14034 -0.00458 0.00959 -0.02400 -0.01424 2.12609 A15 2.12079 -0.00040 -0.00245 -0.00161 -0.00409 2.11670 A16 2.03463 0.00052 0.00090 0.00287 0.00377 2.03840 A17 2.12776 -0.00012 0.00155 -0.00127 0.00030 2.12806 A18 2.10348 0.00227 -0.00059 0.00795 0.00744 2.11092 A19 2.13032 -0.00125 0.00019 -0.00467 -0.00455 2.12577 A20 2.04927 -0.00102 0.00037 -0.00311 -0.00281 2.04646 A21 2.10493 0.00192 -0.00027 0.00667 0.00655 2.11148 A22 2.12943 -0.00107 -0.00001 -0.00398 -0.00410 2.12533 A23 2.04867 -0.00085 0.00023 -0.00245 -0.00233 2.04634 A24 2.29939 -0.00863 0.03025 -0.04267 -0.01497 2.28442 A25 2.09126 0.00494 -0.01340 0.02548 0.01315 2.10442 A26 1.89156 0.00365 -0.01714 0.01600 -0.00036 1.89119 A27 1.66197 0.00222 -0.03642 -0.06765 -0.09989 1.56208 A28 1.69534 0.00071 0.00532 -0.02528 -0.02271 1.67263 A29 2.28307 -0.00853 0.02658 -0.03820 -0.01496 2.26811 A30 2.09567 0.00458 -0.01248 0.02095 0.00972 2.10539 A31 1.90111 0.00396 -0.01506 0.01642 0.00252 1.90363 A32 1.59347 0.00172 -0.03581 -0.06895 -0.10166 1.49181 D1 -2.09274 -0.00098 0.00907 0.05142 0.06269 -2.03005 D2 -1.87899 -0.00294 0.00451 -0.05113 -0.04432 -1.92331 D3 -1.31061 0.00261 0.00610 0.10437 0.10754 -1.20306 D4 2.51492 -0.00006 0.07193 0.16647 0.23211 2.74702 D5 1.95136 0.00089 0.00234 0.04343 0.04519 1.99655 D6 -0.06066 0.00035 -0.00473 0.00815 0.00319 -0.05747 D7 -3.10986 0.00020 0.01652 0.00397 0.02066 -3.08920 D8 3.08327 0.00044 -0.00504 0.01392 0.00874 3.09201 D9 0.03407 0.00029 0.01621 0.00974 0.02622 0.06028 D10 0.02955 -0.00019 0.00582 -0.00840 -0.00237 0.02718 D11 -3.13125 0.00017 0.00143 0.00666 0.00818 -3.12307 D12 -3.11450 -0.00029 0.00614 -0.01447 -0.00821 -3.12271 D13 0.00789 0.00008 0.00175 0.00059 0.00233 0.01022 D14 0.04824 -0.00008 -0.00158 0.00001 -0.00163 0.04661 D15 -3.00268 0.00004 0.01712 0.00094 0.01880 -2.98388 D16 3.10041 -0.00043 -0.02178 0.00138 -0.02033 3.08009 D17 0.04949 -0.00031 -0.00308 0.00231 0.00010 0.04960 D18 -3.03628 0.00077 0.02174 0.04419 0.06750 -2.96878 D19 0.00720 0.00114 0.00049 0.03313 0.03392 0.04111 D20 0.19905 0.00098 0.04304 0.04172 0.08638 0.28543 D21 -3.04066 0.00134 0.02179 0.03066 0.05280 -2.98786 D22 -0.00672 -0.00022 0.00725 -0.00767 -0.00010 -0.00682 D23 3.13184 -0.00033 0.00578 -0.00998 -0.00380 3.12804 D24 3.04089 0.00027 -0.01262 -0.00560 -0.01925 3.02165 D25 -0.10373 0.00016 -0.01408 -0.00791 -0.02294 -0.12668 D26 -0.15641 -0.00171 -0.03453 -0.04808 -0.08362 -0.24003 D27 3.03847 -0.00066 -0.02269 -0.01620 -0.04100 2.99747 D28 3.08032 -0.00177 -0.01476 -0.04828 -0.06304 3.01728 D29 -0.00799 -0.00072 -0.00291 -0.01639 -0.02043 -0.02841 D30 -0.02580 0.00028 -0.00645 0.00741 0.00068 -0.02512 D31 3.13264 -0.00006 -0.00285 -0.00414 -0.00705 3.12559 D32 3.11899 0.00040 -0.00490 0.00984 0.00456 3.12355 D33 -0.00575 0.00005 -0.00131 -0.00171 -0.00317 -0.00892 D34 0.01475 0.00003 -0.00028 0.00109 0.00086 0.01561 D35 -3.10849 -0.00031 0.00391 -0.01327 -0.00920 -3.11770 D36 3.14026 0.00036 -0.00371 0.01210 0.00823 -3.13470 D37 0.01701 0.00001 0.00048 -0.00226 -0.00183 0.01518 D38 1.17749 -0.00027 0.03188 0.01513 0.04608 1.22356 D39 1.83039 0.00097 0.01306 -0.00626 0.00151 1.83190 D40 -2.01282 -0.00116 0.02102 -0.01356 0.00782 -2.00500 D41 -1.35991 0.00008 0.00220 -0.03495 -0.03675 -1.39666 D42 -1.23626 0.00114 -0.03770 -0.00258 -0.04053 -1.27679 D43 1.99507 0.00069 -0.01820 0.00695 -0.01043 1.98465 Item Value Threshold Converged? Maximum Force 0.016761 0.000450 NO RMS Force 0.003701 0.000300 NO Maximum Displacement 0.354958 0.001800 NO RMS Displacement 0.061625 0.001200 NO Predicted change in Energy=-5.825105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.976255 0.890359 1.282320 2 8 0 0.929444 1.968237 2.213206 3 8 0 1.951504 -0.147931 1.365192 4 6 0 -2.816134 1.924217 0.581660 5 6 0 -1.487526 1.565841 0.078393 6 6 0 -1.251442 0.150269 -0.297237 7 6 0 -2.378479 -0.779479 -0.196215 8 6 0 -3.590499 -0.367585 0.231515 9 6 0 -3.812062 1.015255 0.638601 10 1 0 -2.959434 2.957754 0.898255 11 1 0 -2.190758 -1.812948 -0.488590 12 1 0 -4.438120 -1.048333 0.295948 13 1 0 -4.807465 1.276716 0.995211 14 6 0 -0.001479 -0.273819 -0.592188 15 1 0 0.894376 0.275140 -0.799397 16 1 0 0.204665 -1.336315 -0.738172 17 6 0 -0.464968 2.452311 0.072303 18 1 0 0.494545 2.384986 -0.381385 19 1 0 -0.596336 3.455942 0.481802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424978 0.000000 3 O 1.426894 2.498380 0.000000 4 C 3.992743 4.085736 5.257194 0.000000 5 C 2.824169 3.249784 4.052134 1.465234 0.000000 6 C 2.829376 3.789935 3.620975 2.523413 1.483468 7 C 4.028481 4.929261 4.646030 2.847210 2.523833 8 C 4.851995 5.460133 5.661031 2.444299 2.860783 9 C 4.833006 5.086201 5.924494 1.349566 2.453660 10 H 4.462205 4.222749 5.829290 1.090398 2.185432 11 H 4.524816 5.597565 4.833955 3.937377 3.497459 12 H 5.834973 6.448746 6.540741 3.398312 3.948068 13 H 5.803716 5.905408 6.917381 2.134404 3.456320 14 C 2.413514 3.709942 2.767910 3.759197 2.458121 15 H 2.172267 3.455950 2.445804 4.288899 2.847785 16 H 3.104161 4.489544 2.981248 4.636621 3.457281 17 C 2.445600 2.600420 3.777851 2.462987 1.353325 18 H 2.287765 2.663592 3.404252 3.478557 2.193399 19 H 3.113854 2.745730 4.501085 2.698825 2.128249 6 7 8 9 10 6 C 0.000000 7 C 1.464531 0.000000 8 C 2.453353 1.349667 0.000000 9 C 2.860204 2.444002 1.458443 0.000000 10 H 3.496915 3.937294 3.449735 2.137218 0.000000 11 H 2.184754 1.090313 2.137031 3.449336 5.027306 12 H 3.455927 2.134625 1.089050 2.183519 4.312543 13 H 3.947734 3.398147 2.183567 1.089202 2.500102 14 C 1.352499 2.462239 3.683523 4.206791 4.627524 15 H 2.207327 3.491079 4.646502 4.976562 4.993024 16 H 2.127112 2.697484 4.035096 4.853811 5.579287 17 C 2.460589 3.765381 4.212612 3.686307 2.675823 18 H 2.837166 4.278130 4.963857 4.632861 3.727668 19 H 3.458836 4.644840 4.862820 4.040104 2.450685 11 12 13 14 15 11 H 0.000000 12 H 2.500154 0.000000 13 H 4.312175 2.455858 0.000000 14 C 2.678170 4.590473 5.293533 0.000000 15 H 3.738283 5.602399 6.060921 1.070909 0.000000 16 H 2.455101 4.765269 5.912191 1.092111 1.753921 17 C 4.635233 5.300043 4.592501 2.843967 2.710673 18 H 4.984475 6.047945 5.588792 2.712880 2.187704 19 H 5.589727 5.923035 4.769300 3.926630 3.739144 16 17 18 19 16 H 0.000000 17 C 3.931789 0.000000 18 H 3.749588 1.063499 0.000000 19 H 5.009558 1.091890 1.755580 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 16 0 1.879627 -0.023962 -0.261382 2 8 0 2.149741 -1.331687 -0.758831 3 8 0 2.748018 1.081022 -0.508228 4 6 0 -1.860542 -1.392814 0.020353 5 6 0 -0.724147 -0.682047 0.612239 6 6 0 -0.712713 0.798435 0.518878 7 6 0 -1.865605 1.451638 -0.104833 8 6 0 -2.901795 0.733612 -0.586858 9 6 0 -2.894849 -0.723741 -0.530898 10 1 0 -1.830890 -2.482256 0.055033 11 1 0 -1.846603 2.540703 -0.153392 12 1 0 -3.769853 1.211192 -1.038990 13 1 0 -3.751647 -1.243260 -0.957930 14 6 0 0.390003 1.492449 0.881670 15 1 0 1.259453 1.190810 1.429316 16 1 0 0.458254 2.565779 0.691904 17 6 0 0.345717 -1.341664 1.114023 18 1 0 1.162961 -0.979165 1.689989 19 1 0 0.405805 -2.430312 1.055209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9135908 0.7116229 0.5963428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9838847279 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007438 -0.001097 0.006340 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237454463847E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0007 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 16 0.025058869 -0.003883402 0.046112825 2 8 -0.003644565 0.004492532 0.003501390 3 8 0.001714337 -0.004759732 -0.003494409 4 6 -0.000616283 -0.000991703 -0.000690461 5 6 0.006444240 -0.001877206 -0.002687508 6 6 0.005660865 0.005886801 -0.000591531 7 6 -0.001171878 0.000465736 -0.000267260 8 6 0.000452587 0.000741966 0.000313791 9 6 0.000284938 -0.000499629 0.000016398 10 1 -0.000299858 -0.000096050 -0.000264999 11 1 -0.000418812 0.000239067 -0.000185706 12 1 -0.000193465 -0.000119490 0.000048675 13 1 -0.000101002 -0.000009963 0.000006916 14 6 -0.013298103 -0.020532662 -0.011592526 15 1 -0.000846998 0.003642457 -0.014821980 16 1 -0.000517098 0.000684665 0.000033476 17 6 -0.021688436 0.017067822 -0.004241041 18 1 0.003428832 0.000282538 -0.011766079 19 1 -0.000248171 -0.000733747 0.000570030 ------------------------------------------------------------------- Cartesian Forces: Max 0.046112825 RMS 0.009248594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018158928 RMS 0.003719076 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.49D-03 DEPred=-5.83D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 8.4853D-01 1.6207D+00 Trust test= 1.29D+00 RLast= 5.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.01206 0.01279 0.01606 0.01655 Eigenvalues --- 0.01747 0.01766 0.01991 0.01999 0.02076 Eigenvalues --- 0.02141 0.02210 0.02424 0.02649 0.04364 Eigenvalues --- 0.07172 0.08641 0.08703 0.10707 0.15844 Eigenvalues --- 0.15947 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16933 0.18079 0.21995 0.22585 0.22870 Eigenvalues --- 0.24350 0.32924 0.33678 0.34028 0.34808 Eigenvalues --- 0.34809 0.34910 0.34966 0.34967 0.35767 Eigenvalues --- 0.36055 0.36333 0.39939 0.52517 0.53260 Eigenvalues --- 0.54458 0.54971 1.07261 1.182041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.40336792D-03 EMin= 8.09128906D-03 Quartic linear search produced a step of 0.83195. Iteration 1 RMS(Cart)= 0.07196832 RMS(Int)= 0.01132836 Iteration 2 RMS(Cart)= 0.01068061 RMS(Int)= 0.00332161 Iteration 3 RMS(Cart)= 0.00023544 RMS(Int)= 0.00331868 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00331868 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00331868 Iteration 1 RMS(Cart)= 0.00073090 RMS(Int)= 0.00037154 Iteration 2 RMS(Cart)= 0.00027151 RMS(Int)= 0.00041289 Iteration 3 RMS(Cart)= 0.00010293 RMS(Int)= 0.00044741 Iteration 4 RMS(Cart)= 0.00003959 RMS(Int)= 0.00046286 Iteration 5 RMS(Cart)= 0.00001538 RMS(Int)= 0.00046915 Iteration 6 RMS(Cart)= 0.00000601 RMS(Int)= 0.00047164 Iteration 7 RMS(Cart)= 0.00000236 RMS(Int)= 0.00047262 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00047301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69282 0.00581 0.01340 0.00695 0.02035 2.71317 R2 2.69644 0.00324 0.01333 0.00486 0.01759 2.71402 R3 4.56088 0.01816 0.00000 0.00000 0.00000 4.56088 R4 4.10499 0.01356 0.17046 0.08675 0.25503 4.36002 R5 4.62151 0.01705 0.00000 0.00000 0.00000 4.62151 R6 4.32325 0.01056 0.17389 0.07323 0.24707 4.57032 R7 4.62190 0.00130 0.20396 0.06220 0.27284 4.89474 R8 2.76889 0.00080 -0.00366 0.00357 -0.00026 2.76864 R9 2.55031 -0.00096 0.00145 -0.00276 -0.00101 2.54930 R10 2.06055 -0.00013 -0.00027 -0.00034 -0.00061 2.05994 R11 2.80335 -0.00045 0.04443 -0.04148 0.00569 2.80904 R12 2.55741 -0.00387 -0.00067 -0.00911 -0.00756 2.54986 R13 2.76756 0.00125 -0.00422 0.00549 0.00099 2.76855 R14 2.55585 -0.00257 -0.00452 -0.00553 -0.00908 2.54677 R15 2.55050 -0.00087 0.00164 -0.00282 -0.00100 2.54950 R16 2.06039 -0.00025 -0.00043 -0.00086 -0.00129 2.05911 R17 2.75606 -0.00205 0.00070 -0.00985 -0.00868 2.74737 R18 2.05801 0.00023 0.00019 0.00112 0.00131 2.05932 R19 2.05829 0.00009 -0.00001 0.00064 0.00063 2.05892 R20 2.02373 0.00543 -0.01015 0.00725 -0.00081 2.02292 R21 2.06379 -0.00077 0.00961 -0.00560 0.00401 2.06780 R22 2.00972 0.00648 -0.00348 0.01402 0.00918 2.01890 R23 2.06337 -0.00043 0.01076 -0.00483 0.00593 2.06930 A1 2.13521 0.00542 -0.05157 0.04736 -0.00583 2.12938 A2 2.56628 -0.00022 0.02121 0.01686 0.02787 2.59415 A3 1.54476 0.00203 0.02151 0.04172 0.07106 1.61582 A4 2.29366 -0.00585 -0.04838 -0.05670 -0.11918 2.17449 A5 1.02416 -0.00240 -0.00730 -0.03442 -0.03936 0.98481 A6 2.11637 0.00141 -0.00288 0.00902 0.00595 2.12232 A7 2.03837 -0.00046 0.00277 -0.00275 0.00010 2.03847 A8 2.12842 -0.00096 0.00010 -0.00627 -0.00609 2.12232 A9 2.05405 -0.00074 -0.00283 -0.00120 -0.00446 2.04959 A10 2.12524 -0.00269 -0.01079 -0.00258 -0.01180 2.11343 A11 2.09863 0.00346 0.01228 0.00282 0.01348 2.11211 A12 2.05539 -0.00133 -0.00242 -0.00169 -0.00381 2.05158 A13 2.09613 0.00441 0.01278 0.00222 0.01197 2.10810 A14 2.12609 -0.00300 -0.01185 -0.00063 -0.01032 2.11577 A15 2.11670 0.00141 -0.00340 0.00830 0.00446 2.12116 A16 2.03840 -0.00039 0.00314 -0.00175 0.00160 2.04000 A17 2.12806 -0.00102 0.00025 -0.00655 -0.00608 2.12198 A18 2.11092 -0.00024 0.00619 -0.00683 -0.00035 2.11057 A19 2.12577 0.00016 -0.00378 0.00409 0.00014 2.12591 A20 2.04646 0.00008 -0.00234 0.00276 0.00025 2.04671 A21 2.11148 -0.00049 0.00545 -0.00752 -0.00165 2.10983 A22 2.12533 0.00028 -0.00341 0.00441 0.00075 2.12608 A23 2.04634 0.00021 -0.00194 0.00311 0.00093 2.04727 A24 2.28442 -0.00592 -0.01246 -0.02072 -0.03900 2.24543 A25 2.10442 0.00249 0.01094 0.00302 0.01518 2.11959 A26 1.89119 0.00332 -0.00030 0.01254 0.01194 1.90313 A27 1.56208 0.00200 -0.08310 -0.04442 -0.12206 1.44002 A28 1.67263 0.00159 -0.01889 -0.02954 -0.04940 1.62323 A29 2.26811 -0.00570 -0.01244 -0.00933 -0.02978 2.23833 A30 2.10539 0.00222 0.00808 -0.00326 0.00783 2.11321 A31 1.90363 0.00347 0.00210 0.00886 0.01349 1.91713 A32 1.49181 0.00277 -0.08457 -0.03791 -0.11765 1.37416 D1 -2.03005 0.00216 0.05215 0.15721 0.21346 -1.81659 D2 -1.92331 -0.00057 -0.03687 -0.03327 -0.06635 -1.98966 D3 -1.20306 0.00153 0.08947 0.11537 0.19675 -1.00631 D4 2.74702 -0.00464 0.19310 0.03743 0.21741 2.96443 D5 1.99655 0.00006 0.03760 0.01054 0.04889 2.04544 D6 -0.05747 0.00036 0.00265 0.00157 0.00398 -0.05349 D7 -3.08920 -0.00021 0.01719 0.01147 0.02876 -3.06043 D8 3.09201 0.00034 0.00727 0.00172 0.00891 3.10093 D9 0.06028 -0.00023 0.02181 0.01163 0.03370 0.09399 D10 0.02718 -0.00036 -0.00197 -0.00438 -0.00603 0.02115 D11 -3.12307 -0.00012 0.00680 -0.00308 0.00385 -3.11922 D12 -3.12271 -0.00033 -0.00683 -0.00453 -0.01118 -3.13388 D13 0.01022 -0.00009 0.00194 -0.00322 -0.00129 0.00893 D14 0.04661 -0.00004 -0.00136 0.00461 0.00308 0.04968 D15 -2.98388 -0.00062 0.01564 0.00573 0.02364 -2.96024 D16 3.08009 0.00011 -0.01691 -0.00549 -0.02335 3.05673 D17 0.04960 -0.00047 0.00009 -0.00437 -0.00279 0.04681 D18 -2.96878 -0.00016 0.05616 0.04999 0.10904 -2.85974 D19 0.04111 0.00003 0.02822 0.01024 0.03919 0.08030 D20 0.28543 -0.00047 0.07187 0.06041 0.13589 0.42133 D21 -2.98786 -0.00027 0.04393 0.02066 0.06605 -2.92181 D22 -0.00682 -0.00040 -0.00008 -0.00929 -0.00883 -0.01565 D23 3.12804 -0.00048 -0.00316 -0.00966 -0.01215 3.11589 D24 3.02165 0.00068 -0.01601 -0.01023 -0.02799 2.99366 D25 -0.12668 0.00061 -0.01909 -0.01061 -0.03131 -0.15799 D26 -0.24003 -0.00042 -0.06957 -0.07110 -0.14336 -0.38338 D27 2.99747 0.00109 -0.03411 0.00649 -0.03262 2.96484 D28 3.01728 -0.00115 -0.05245 -0.06988 -0.12253 2.89476 D29 -0.02841 0.00035 -0.01699 0.00771 -0.01179 -0.04020 D30 -0.02512 0.00042 0.00057 0.00702 0.00711 -0.01801 D31 3.12559 0.00011 -0.00587 0.00426 -0.00172 3.12387 D32 3.12355 0.00050 0.00380 0.00739 0.01056 3.13411 D33 -0.00892 0.00020 -0.00264 0.00463 0.00173 -0.00719 D34 0.01561 -0.00004 0.00071 -0.00023 0.00054 0.01616 D35 -3.11770 -0.00027 -0.00766 -0.00149 -0.00891 -3.12660 D36 -3.13470 0.00026 0.00685 0.00242 0.00898 -3.12572 D37 0.01518 0.00002 -0.00152 0.00117 -0.00047 0.01471 D38 1.22356 0.00169 0.03833 0.07080 0.10320 1.32676 D39 1.83190 0.00205 0.00125 0.05825 0.05087 1.88277 D40 -2.00500 0.00036 0.00650 0.00026 0.00392 -2.00108 D41 -1.39666 0.00072 -0.03058 -0.01229 -0.04840 -1.44507 D42 -1.27679 -0.00106 -0.03372 -0.05095 -0.08349 -1.36029 D43 1.98465 -0.00125 -0.00867 -0.01422 -0.02004 1.96460 Item Value Threshold Converged? Maximum Force 0.007709 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.490491 0.001800 NO RMS Displacement 0.078770 0.001200 NO Predicted change in Energy=-4.298832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.916039 0.855385 1.310519 2 8 0 0.669888 1.846164 2.320045 3 8 0 2.051779 -0.021935 1.365938 4 6 0 -2.784132 1.930422 0.573421 5 6 0 -1.462348 1.570353 0.054042 6 6 0 -1.235766 0.148450 -0.315389 7 6 0 -2.368789 -0.772232 -0.192963 8 6 0 -3.571159 -0.355725 0.255366 9 6 0 -3.781361 1.025725 0.656720 10 1 0 -2.926767 2.967389 0.877755 11 1 0 -2.197538 -1.806511 -0.490011 12 1 0 -4.421342 -1.033021 0.332818 13 1 0 -4.771605 1.294498 1.023144 14 6 0 0.002255 -0.301295 -0.600537 15 1 0 0.859748 0.256043 -0.916788 16 1 0 0.209542 -1.369795 -0.713152 17 6 0 -0.445558 2.457351 0.061232 18 1 0 0.472512 2.415450 -0.483545 19 1 0 -0.559309 3.443899 0.522607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435749 0.000000 3 O 1.436199 2.511919 0.000000 4 C 3.923045 3.871440 5.275018 0.000000 5 C 2.783279 3.123663 4.074990 1.465099 0.000000 6 C 2.788118 3.668686 3.696464 2.522467 1.486481 7 C 3.962284 4.733367 4.747056 2.839752 2.523955 8 C 4.766035 5.205544 5.741274 2.438655 2.863108 9 C 4.745739 4.822177 5.968762 1.349030 2.457165 10 H 4.406246 4.034015 5.827547 1.090076 2.185117 11 H 4.474591 5.427760 4.968497 3.929332 3.498529 12 H 5.745400 6.177330 6.632566 3.394163 3.951065 13 H 5.711804 5.621044 6.957664 2.134643 3.459254 14 C 2.413513 3.686070 2.854052 3.758017 2.465077 15 H 2.307223 3.611318 2.590183 4.278098 2.839375 16 H 3.089630 4.444614 3.087585 4.637756 3.468180 17 C 2.445600 2.592297 3.753107 2.451310 1.349326 18 H 2.418509 2.867605 3.443184 3.458057 2.178732 19 H 3.081861 2.700827 4.420520 2.691288 2.131950 6 7 8 9 10 6 C 0.000000 7 C 1.465055 0.000000 8 C 2.456423 1.349137 0.000000 9 C 2.862632 2.439257 1.453848 0.000000 10 H 3.497069 3.929700 3.441757 2.132896 0.000000 11 H 2.185720 1.089632 2.132417 3.441664 5.019231 12 H 3.458894 2.134815 1.089743 2.180120 4.305112 13 H 3.950602 3.394675 2.180319 1.089536 2.494620 14 C 1.347693 2.451479 3.674891 4.202075 4.631287 15 H 2.182758 3.464783 4.623975 4.960668 4.990940 16 H 2.133588 2.697307 4.032377 4.852049 5.583779 17 C 2.469270 3.767445 4.209569 3.678552 2.661437 18 H 2.843550 4.280040 4.957487 4.618114 3.703090 19 H 3.466961 4.643492 4.855904 4.030778 2.440912 11 12 13 14 15 11 H 0.000000 12 H 2.494121 0.000000 13 H 4.304848 2.452872 0.000000 14 C 2.667768 4.579825 5.288917 0.000000 15 H 3.712582 5.577913 6.045979 1.070483 0.000000 16 H 2.456531 4.759470 5.909739 1.094231 1.762834 17 C 4.642610 5.297483 4.581723 2.872038 2.739727 18 H 4.995414 6.042203 5.570225 2.759625 2.236222 19 H 5.592495 5.915584 4.755408 3.950100 3.774654 16 17 18 19 16 H 0.000000 17 C 3.959277 0.000000 18 H 3.801309 1.068358 0.000000 19 H 5.028905 1.095027 1.770510 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 16 0 1.837337 -0.037802 -0.284424 2 8 0 1.914767 -1.344420 -0.874447 3 8 0 2.880455 0.935352 -0.450390 4 6 0 -1.834258 -1.367704 0.091115 5 6 0 -0.704204 -0.641583 0.676128 6 6 0 -0.685084 0.836517 0.519663 7 6 0 -1.827815 1.461707 -0.150925 8 6 0 -2.854311 0.727469 -0.627760 9 6 0 -2.853317 -0.721793 -0.512375 10 1 0 -1.818116 -2.454207 0.177803 11 1 0 -1.814311 2.547785 -0.237821 12 1 0 -3.714072 1.189108 -1.112777 13 1 0 -3.705317 -1.256961 -0.930441 14 6 0 0.411536 1.550219 0.842664 15 1 0 1.212808 1.283848 1.500648 16 1 0 0.500440 2.609312 0.582355 17 6 0 0.353598 -1.299592 1.194549 18 1 0 1.112032 -0.923231 1.846100 19 1 0 0.430494 -2.389715 1.125243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8945963 0.7243843 0.6128217 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4781923980 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.012668 -0.002677 0.008930 Ang= 1.80 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) = 0.182319769812E-01 A.U. after 17 cycles NFock= 16 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 16 0.027304389 -0.000545328 0.042961654 2 8 -0.002512002 -0.004333162 -0.002106310 3 8 -0.005176063 0.001894688 -0.004943870 4 6 -0.000920350 -0.000420270 0.000231931 5 6 -0.000599052 -0.007396773 -0.002374435 6 6 -0.004686538 0.007776341 0.001284351 7 6 -0.000737986 -0.000011853 0.000580432 8 6 -0.000515739 -0.001307605 -0.000280266 9 6 -0.000965262 0.001090322 0.000326834 10 1 0.000038114 0.000364487 0.000043805 11 1 0.000106180 -0.000113894 -0.000301780 12 1 0.000008698 -0.000213446 0.000053794 13 1 -0.000005736 0.000142707 0.000178334 14 6 -0.004837361 -0.017829651 -0.014545515 15 1 0.002312017 0.003800062 -0.007585267 16 1 -0.000935991 0.002292097 0.000976538 17 6 -0.011808434 0.018887949 -0.008233025 18 1 0.004122458 -0.001701329 -0.005722904 19 1 -0.000191342 -0.002375342 -0.000544300 ------------------------------------------------------------------- Cartesian Forces: Max 0.042961654 RMS 0.008467824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015882429 RMS 0.003277425 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.51D-03 DEPred=-4.30D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 1.4270D+00 2.1175D+00 Trust test= 1.28D+00 RLast= 7.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.01167 0.01289 0.01625 0.01662 Eigenvalues --- 0.01767 0.01806 0.01987 0.01997 0.02075 Eigenvalues --- 0.02154 0.02212 0.02404 0.02553 0.04797 Eigenvalues --- 0.06714 0.07964 0.08631 0.10958 0.15646 Eigenvalues --- 0.15820 0.15999 0.15999 0.16000 0.16009 Eigenvalues --- 0.17500 0.18384 0.21997 0.22133 0.22852 Eigenvalues --- 0.24258 0.33334 0.33966 0.34174 0.34809 Eigenvalues --- 0.34815 0.34966 0.34966 0.35191 0.35747 Eigenvalues --- 0.36055 0.36667 0.39380 0.52367 0.53233 Eigenvalues --- 0.54935 0.57925 1.10371 1.197721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11247455D-03 EMin= 5.71714359D-03 Quartic linear search produced a step of 0.82878. Iteration 1 RMS(Cart)= 0.08180673 RMS(Int)= 0.01996565 Iteration 2 RMS(Cart)= 0.02205696 RMS(Int)= 0.00498373 Iteration 3 RMS(Cart)= 0.00081288 RMS(Int)= 0.00491519 Iteration 4 RMS(Cart)= 0.00000655 RMS(Int)= 0.00491519 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00491519 Iteration 1 RMS(Cart)= 0.00090250 RMS(Int)= 0.00045456 Iteration 2 RMS(Cart)= 0.00033475 RMS(Int)= 0.00050501 Iteration 3 RMS(Cart)= 0.00012504 RMS(Int)= 0.00054618 Iteration 4 RMS(Cart)= 0.00004693 RMS(Int)= 0.00056408 Iteration 5 RMS(Cart)= 0.00001767 RMS(Int)= 0.00057114 Iteration 6 RMS(Cart)= 0.00000667 RMS(Int)= 0.00057385 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00057488 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00057527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71317 -0.00404 0.01687 -0.00582 0.01105 2.72422 R2 2.71402 -0.00563 0.01457 -0.00716 0.00875 2.72277 R3 4.56088 0.01583 0.00000 0.00000 0.00000 4.56088 R4 4.36002 0.00911 0.21136 0.04367 0.25633 4.61634 R5 4.62151 0.01588 0.00000 0.00000 0.00000 4.62151 R6 4.57032 0.00631 0.20477 0.02146 0.22561 4.79593 R7 4.89474 -0.00079 0.22612 0.02773 0.25700 5.15174 R8 2.76864 0.00171 -0.00021 0.00592 0.00543 2.77407 R9 2.54930 0.00040 -0.00084 0.00309 0.00276 2.55206 R10 2.05994 0.00035 -0.00050 0.00183 0.00132 2.06127 R11 2.80904 -0.00400 0.00472 -0.01073 -0.00330 2.80574 R12 2.54986 0.00419 -0.00626 0.01479 0.01145 2.56131 R13 2.76855 0.00150 0.00082 0.00360 0.00395 2.77250 R14 2.54677 0.00640 -0.00753 0.01672 0.00972 2.55650 R15 2.54950 0.00049 -0.00083 0.00310 0.00258 2.55208 R16 2.05911 0.00021 -0.00107 0.00127 0.00020 2.05931 R17 2.74737 0.00103 -0.00720 0.00952 0.00313 2.75051 R18 2.05932 0.00013 0.00109 0.00027 0.00135 2.06067 R19 2.05892 0.00010 0.00052 0.00028 0.00080 2.05972 R20 2.02292 0.00665 -0.00067 0.01435 0.01506 2.03798 R21 2.06780 -0.00252 0.00332 -0.00824 -0.00492 2.06288 R22 2.01890 0.00433 0.00761 0.00784 0.01367 2.03258 R23 2.06930 -0.00235 0.00491 -0.00758 -0.00267 2.06663 A1 2.12938 0.00351 -0.00483 0.04306 0.03550 2.16488 A2 2.59415 -0.00042 0.02310 0.01839 0.01389 2.60804 A3 1.61582 0.00463 0.05889 0.06826 0.14674 1.76256 A4 2.17449 -0.00488 -0.09877 -0.05019 -0.15613 2.01836 A5 0.98481 -0.00484 -0.03262 -0.03392 -0.06327 0.92154 A6 2.12232 0.00058 0.00493 -0.00051 0.00393 2.12624 A7 2.03847 -0.00039 0.00008 -0.00126 -0.00094 2.03754 A8 2.12232 -0.00019 -0.00505 0.00180 -0.00300 2.11932 A9 2.04959 0.00031 -0.00370 0.00157 -0.00258 2.04701 A10 2.11343 -0.00027 -0.00978 0.00535 -0.00124 2.11220 A11 2.11211 0.00001 0.01117 -0.00951 -0.00221 2.10991 A12 2.05158 -0.00007 -0.00316 0.00321 0.00089 2.05247 A13 2.10810 0.00046 0.00992 -0.01349 -0.00970 2.09840 A14 2.11577 -0.00029 -0.00856 0.00786 0.00338 2.11915 A15 2.12116 0.00076 0.00370 -0.00050 0.00228 2.12344 A16 2.04000 -0.00053 0.00132 -0.00200 -0.00026 2.03974 A17 2.12198 -0.00023 -0.00504 0.00242 -0.00217 2.11981 A18 2.11057 -0.00073 -0.00029 -0.00186 -0.00180 2.10877 A19 2.12591 0.00021 0.00012 -0.00101 -0.00109 2.12482 A20 2.04671 0.00051 0.00021 0.00287 0.00288 2.04959 A21 2.10983 -0.00084 -0.00137 -0.00170 -0.00247 2.10736 A22 2.12608 0.00026 0.00062 -0.00120 -0.00089 2.12519 A23 2.04727 0.00058 0.00077 0.00291 0.00336 2.05064 A24 2.24543 -0.00325 -0.03232 -0.01500 -0.05363 2.19179 A25 2.11959 0.00062 0.01258 0.00342 0.01765 2.13724 A26 1.90313 0.00250 0.00989 0.01296 0.02167 1.92480 A27 1.44002 0.00288 -0.10116 -0.02284 -0.11962 1.32040 A28 1.62323 0.00209 -0.04094 -0.01629 -0.05836 1.56487 A29 2.23833 -0.00232 -0.02468 0.00009 -0.03694 2.20139 A30 2.11321 0.00036 0.00649 -0.00381 0.00736 2.12057 A31 1.91713 0.00204 0.01118 0.00437 0.01969 1.93682 A32 1.37416 0.00466 -0.09751 -0.01088 -0.10403 1.27013 D1 -1.81659 0.00300 0.17691 0.18484 0.36495 -1.45164 D2 -1.98966 -0.00005 -0.05499 -0.03285 -0.08090 -2.07056 D3 -1.00631 0.00124 0.16307 0.11615 0.26303 -0.74328 D4 2.96443 -0.00480 0.18018 0.02406 0.19262 -3.12614 D5 2.04544 -0.00041 0.04052 0.00641 0.04758 2.09301 D6 -0.05349 0.00029 0.00330 0.00135 0.00432 -0.04917 D7 -3.06043 -0.00012 0.02384 0.02368 0.04760 -3.01283 D8 3.10093 0.00015 0.00739 -0.00191 0.00539 3.10632 D9 0.09399 -0.00025 0.02793 0.02043 0.04867 0.14266 D10 0.02115 -0.00021 -0.00500 0.00481 0.00028 0.02143 D11 -3.11922 -0.00021 0.00319 -0.00381 -0.00041 -3.11963 D12 -3.13388 -0.00008 -0.00926 0.00820 -0.00082 -3.13471 D13 0.00893 -0.00007 -0.00107 -0.00042 -0.00152 0.00741 D14 0.04968 -0.00016 0.00255 -0.00946 -0.00717 0.04252 D15 -2.96024 -0.00100 0.01960 0.01045 0.03234 -2.92790 D16 3.05673 0.00022 -0.01935 -0.03057 -0.05031 3.00642 D17 0.04681 -0.00062 -0.00231 -0.01066 -0.01080 0.03601 D18 -2.85974 -0.00159 0.09037 -0.00526 0.08859 -2.77115 D19 0.08030 -0.00076 0.03248 -0.00035 0.03277 0.11308 D20 0.42133 -0.00203 0.11263 0.01697 0.13346 0.55478 D21 -2.92181 -0.00120 0.05474 0.02188 0.07764 -2.84417 D22 -0.01565 -0.00012 -0.00732 0.01215 0.00565 -0.01001 D23 3.11589 -0.00030 -0.01007 0.00354 -0.00552 3.11037 D24 2.99366 0.00079 -0.02320 -0.00955 -0.03540 2.95826 D25 -0.15799 0.00060 -0.02595 -0.01817 -0.04656 -0.20455 D26 -0.38338 0.00098 -0.11881 -0.02188 -0.14302 -0.52641 D27 2.96484 0.00153 -0.02704 -0.03288 -0.06622 2.89862 D28 2.89476 0.00009 -0.10155 -0.00080 -0.10174 2.79302 D29 -0.04020 0.00064 -0.00977 -0.01180 -0.02494 -0.06514 D30 -0.01801 0.00024 0.00589 -0.00631 -0.00113 -0.01914 D31 3.12387 0.00006 -0.00142 -0.00281 -0.00440 3.11947 D32 3.13411 0.00043 0.00875 0.00274 0.01053 -3.13854 D33 -0.00719 0.00025 0.00143 0.00623 0.00726 0.00007 D34 0.01616 -0.00010 0.00045 -0.00259 -0.00205 0.01411 D35 -3.12660 -0.00011 -0.00738 0.00565 -0.00138 -3.12799 D36 -3.12572 0.00007 0.00744 -0.00593 0.00109 -3.12463 D37 0.01471 0.00006 -0.00039 0.00231 0.00175 0.01646 D38 1.32676 0.00286 0.08553 0.03519 0.11144 1.43820 D39 1.88277 0.00156 0.04216 0.02756 0.05866 1.94143 D40 -2.00108 0.00228 0.00325 0.04463 0.04338 -1.95770 D41 -1.44507 0.00097 -0.04012 0.03700 -0.00941 -1.45447 D42 -1.36029 -0.00189 -0.06920 -0.01929 -0.08816 -1.44845 D43 1.96460 -0.00255 -0.01661 -0.02302 -0.03690 1.92771 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.573963 0.001800 NO RMS Displacement 0.099334 0.001200 NO Predicted change in Energy=-2.507304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.868191 0.826546 1.342286 2 8 0 0.366159 1.603827 2.447723 3 8 0 2.143804 0.156626 1.340893 4 6 0 -2.760152 1.944201 0.553840 5 6 0 -1.446340 1.576168 0.012184 6 6 0 -1.232025 0.150851 -0.344155 7 6 0 -2.363654 -0.768365 -0.179936 8 6 0 -3.557765 -0.346100 0.288728 9 6 0 -3.759106 1.043247 0.673013 10 1 0 -2.896771 2.986660 0.844365 11 1 0 -2.202346 -1.805420 -0.473241 12 1 0 -4.405702 -1.023895 0.392152 13 1 0 -4.740532 1.322076 1.056508 14 6 0 0.013571 -0.304669 -0.610922 15 1 0 0.816166 0.276032 -1.037171 16 1 0 0.250448 -1.369256 -0.657815 17 6 0 -0.411114 2.450703 0.035973 18 1 0 0.461293 2.417990 -0.592308 19 1 0 -0.488040 3.413393 0.549105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441594 0.000000 3 O 1.440827 2.545483 0.000000 4 C 3.877586 3.671032 5.278605 0.000000 5 C 2.772753 3.036078 4.082855 1.467973 0.000000 6 C 2.776969 3.529861 3.773015 2.521443 1.484735 7 C 3.912253 4.470321 4.846205 2.837896 2.524918 8 C 4.698316 4.884737 5.819594 2.439661 2.868747 9 C 4.680467 4.525667 6.006373 1.350492 2.463654 10 H 4.369091 3.889692 5.801985 1.090775 2.187639 11 H 4.433011 5.172255 5.101934 3.927557 3.498903 12 H 5.669289 5.822453 6.722334 3.397583 3.957592 13 H 5.637818 5.300298 6.988078 2.135794 3.465094 14 C 2.413513 3.622429 2.925794 3.756013 2.461128 15 H 2.442864 3.756332 2.726182 4.254898 2.812548 16 H 3.033736 4.300811 3.147689 4.637976 3.464608 17 C 2.445600 2.671683 3.673311 2.458192 1.355385 18 H 2.537895 3.148603 3.417876 3.451933 2.170976 19 H 3.026594 2.758430 4.261462 2.705743 2.140565 6 7 8 9 10 6 C 0.000000 7 C 1.467143 0.000000 8 C 2.461010 1.350502 0.000000 9 C 2.866556 2.440645 1.455506 0.000000 10 H 3.496538 3.928565 3.442809 2.133035 0.000000 11 H 2.187506 1.089739 2.132458 3.442718 5.018202 12 H 3.463294 2.136011 1.090459 2.184043 4.308819 13 H 3.955155 3.398277 2.184315 1.089959 2.493050 14 C 1.352839 2.460074 3.683142 4.206955 4.628262 15 H 2.165877 3.454977 4.612627 4.944336 4.967251 16 H 2.146353 2.724513 4.055278 4.864956 5.579923 17 C 2.471379 3.771130 4.217511 3.687249 2.668190 18 H 2.840568 4.278228 4.956738 4.615488 3.696486 19 H 3.463468 4.640746 4.860534 4.041389 2.463994 11 12 13 14 15 11 H 0.000000 12 H 2.492883 0.000000 13 H 4.308568 2.461109 0.000000 14 C 2.679832 4.588401 5.294159 0.000000 15 H 3.709699 5.567825 6.029476 1.078452 0.000000 16 H 2.498100 4.785545 5.923855 1.091629 1.780707 17 C 4.645685 5.306263 4.589025 2.861976 2.717912 18 H 4.994631 6.041803 5.565843 2.759289 2.216263 19 H 5.587490 5.921338 4.766000 3.926992 3.749700 16 17 18 19 16 H 0.000000 17 C 3.938412 0.000000 18 H 3.793676 1.075594 0.000000 19 H 4.987559 1.093615 1.787424 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 16 0 1.810892 -0.068781 -0.314941 2 8 0 1.629868 -1.284034 -1.068985 3 8 0 3.003892 0.737907 -0.359552 4 6 0 -1.817663 -1.338865 0.191174 5 6 0 -0.691340 -0.588990 0.760408 6 6 0 -0.661265 0.876708 0.525325 7 6 0 -1.784244 1.470516 -0.208718 8 6 0 -2.807460 0.718578 -0.668581 9 6 0 -2.820944 -0.723389 -0.470978 10 1 0 -1.813246 -2.419413 0.340121 11 1 0 -1.764964 2.551088 -0.348448 12 1 0 -3.652684 1.161233 -1.196551 13 1 0 -3.666904 -1.278838 -0.875748 14 6 0 0.456082 1.587922 0.800797 15 1 0 1.176564 1.352463 1.567950 16 1 0 0.603489 2.608925 0.443758 17 6 0 0.378222 -1.230726 1.290767 18 1 0 1.078695 -0.819856 1.996052 19 1 0 0.486360 -2.316616 1.219049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8858594 0.7302889 0.6327612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8771536987 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.012197 -0.005514 0.010749 Ang= 1.97 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) = 0.141629473177E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.022775825 0.002456490 0.034707087 2 8 0.002585061 -0.010204895 -0.006903860 3 8 -0.011156040 0.005902607 -0.003465131 4 6 0.000628596 -0.001225526 -0.000469435 5 6 -0.002423527 -0.005630659 -0.000087109 6 6 -0.006523766 0.005432136 0.002762480 7 6 0.000588152 0.001801958 0.000345145 8 6 0.000027360 0.000518536 -0.000193271 9 6 0.000702265 -0.000375525 -0.000385945 10 1 0.000343564 -0.000037552 -0.000078827 11 1 0.000393672 0.000101525 -0.000011762 12 1 0.000342124 0.000294098 0.000106997 13 1 0.000307803 -0.000152033 -0.000045731 14 6 -0.003666656 -0.011489822 -0.013613709 15 1 0.002453092 0.001892991 -0.000916338 16 1 -0.001533869 0.002471169 0.000424765 17 6 -0.008259155 0.013578423 -0.009895876 18 1 0.003314902 -0.002787475 -0.000504395 19 1 -0.000899404 -0.002546445 -0.001775084 ------------------------------------------------------------------- Cartesian Forces: Max 0.034707087 RMS 0.007149803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013160641 RMS 0.003141077 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.07D-03 DEPred=-2.51D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 2.4000D+00 2.3719D+00 Trust test= 1.62D+00 RLast= 7.91D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.01254 0.01379 0.01668 0.01724 Eigenvalues --- 0.01777 0.01849 0.01994 0.02002 0.02073 Eigenvalues --- 0.02182 0.02227 0.02311 0.02478 0.05093 Eigenvalues --- 0.05924 0.07103 0.08409 0.10934 0.15397 Eigenvalues --- 0.15663 0.15998 0.16000 0.16002 0.16008 Eigenvalues --- 0.17817 0.18473 0.21509 0.21999 0.22801 Eigenvalues --- 0.24037 0.33468 0.34026 0.34366 0.34809 Eigenvalues --- 0.34817 0.34966 0.34971 0.35269 0.36055 Eigenvalues --- 0.36266 0.36910 0.38974 0.52152 0.53201 Eigenvalues --- 0.55070 0.57316 1.12525 1.222191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.25642337D-03 EMin= 2.76104495D-03 Quartic linear search produced a step of 1.23667. Iteration 1 RMS(Cart)= 0.09665729 RMS(Int)= 0.06745291 Iteration 2 RMS(Cart)= 0.05462750 RMS(Int)= 0.03513970 Iteration 3 RMS(Cart)= 0.02534763 RMS(Int)= 0.01587535 Iteration 4 RMS(Cart)= 0.01202336 RMS(Int)= 0.01215706 Iteration 5 RMS(Cart)= 0.00068729 RMS(Int)= 0.01214693 Iteration 6 RMS(Cart)= 0.00003694 RMS(Int)= 0.01214691 Iteration 7 RMS(Cart)= 0.00000199 RMS(Int)= 0.01214691 Iteration 8 RMS(Cart)= 0.00000011 RMS(Int)= 0.01214691 Iteration 1 RMS(Cart)= 0.00119762 RMS(Int)= 0.00054574 Iteration 2 RMS(Cart)= 0.00039179 RMS(Int)= 0.00060312 Iteration 3 RMS(Cart)= 0.00013039 RMS(Int)= 0.00064441 Iteration 4 RMS(Cart)= 0.00004407 RMS(Int)= 0.00066028 Iteration 5 RMS(Cart)= 0.00001509 RMS(Int)= 0.00066588 Iteration 6 RMS(Cart)= 0.00000522 RMS(Int)= 0.00066781 Iteration 7 RMS(Cart)= 0.00000182 RMS(Int)= 0.00066847 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00066870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72422 -0.01170 0.01366 -0.01370 -0.00004 2.72418 R2 2.72277 -0.01213 0.01082 -0.01460 0.00548 2.72825 R3 4.56088 0.01145 0.00000 0.00000 0.00000 4.56088 R4 4.61634 0.00510 0.31699 0.02161 0.34519 4.96153 R5 4.62151 0.01316 0.00000 0.00000 0.00000 4.62151 R6 4.79593 0.00306 0.27900 -0.00368 0.27161 5.06754 R7 5.15174 -0.00162 0.31783 0.04123 0.34890 5.50064 R8 2.77407 -0.00191 0.00672 -0.01377 -0.00748 2.76659 R9 2.55206 -0.00106 0.00342 -0.00356 0.00055 2.55261 R10 2.06127 -0.00010 0.00163 -0.00136 0.00027 2.06154 R11 2.80574 -0.00601 -0.00408 -0.01435 -0.01849 2.78725 R12 2.56131 0.00140 0.01416 -0.00167 0.01480 2.57611 R13 2.77250 -0.00216 0.00488 -0.01507 -0.01084 2.76166 R14 2.55650 0.00437 0.01203 0.00243 0.01312 2.56962 R15 2.55208 -0.00084 0.00319 -0.00311 0.00055 2.55263 R16 2.05931 -0.00004 0.00025 -0.00081 -0.00055 2.05875 R17 2.75051 -0.00134 0.00387 -0.00803 -0.00300 2.74751 R18 2.06067 -0.00044 0.00167 -0.00254 -0.00087 2.05980 R19 2.05972 -0.00033 0.00099 -0.00203 -0.00104 2.05869 R20 2.03798 0.00427 0.01862 0.00773 0.02873 2.06671 R21 2.06288 -0.00276 -0.00608 -0.00804 -0.01412 2.04876 R22 2.03258 0.00078 0.01691 -0.00235 0.01172 2.04429 R23 2.06663 -0.00301 -0.00330 -0.00916 -0.01246 2.05417 A1 2.16488 0.00009 0.04390 0.02577 0.04278 2.20767 A2 2.60804 0.00042 0.01717 0.00858 -0.05349 2.55454 A3 1.76256 0.00641 0.18146 0.10704 0.34638 2.10894 A4 2.01836 -0.00415 -0.19308 -0.05253 -0.24723 1.77112 A5 0.92154 -0.00543 -0.07825 -0.02111 -0.08801 0.83353 A6 2.12624 -0.00020 0.00485 -0.00326 0.00054 2.12679 A7 2.03754 -0.00024 -0.00116 -0.00139 -0.00203 2.03550 A8 2.11932 0.00045 -0.00371 0.00470 0.00151 2.12084 A9 2.04701 0.00078 -0.00319 0.00259 -0.00059 2.04643 A10 2.11220 0.00026 -0.00153 0.00044 0.00490 2.11710 A11 2.10991 -0.00092 -0.00273 -0.00103 -0.01172 2.09818 A12 2.05247 0.00052 0.00110 0.00426 0.00693 2.05940 A13 2.09840 -0.00073 -0.01200 -0.00413 -0.02713 2.07128 A14 2.11915 0.00039 0.00417 0.00292 0.01421 2.13336 A15 2.12344 0.00001 0.00282 -0.00317 -0.00188 2.12155 A16 2.03974 -0.00041 -0.00033 -0.00188 -0.00155 2.03819 A17 2.11981 0.00040 -0.00269 0.00508 0.00315 2.12295 A18 2.10877 -0.00061 -0.00223 -0.00075 -0.00271 2.10606 A19 2.12482 0.00037 -0.00134 0.00162 0.00013 2.12496 A20 2.04959 0.00023 0.00357 -0.00087 0.00257 2.05216 A21 2.10736 -0.00048 -0.00306 0.00083 -0.00169 2.10567 A22 2.12519 0.00029 -0.00110 0.00070 -0.00067 2.12452 A23 2.05064 0.00019 0.00416 -0.00153 0.00236 2.05300 A24 2.19179 -0.00220 -0.06633 -0.01347 -0.07645 2.11534 A25 2.13724 -0.00038 0.02182 -0.00226 0.01922 2.15646 A26 1.92480 0.00251 0.02679 0.01652 0.03518 1.95998 A27 1.32040 0.00301 -0.14793 -0.01051 -0.15492 1.16548 A28 1.56487 0.00259 -0.07217 0.00764 -0.06971 1.49516 A29 2.20139 -0.00030 -0.04568 0.00581 -0.05823 2.14316 A30 2.12057 -0.00105 0.00910 -0.01367 0.00143 2.12200 A31 1.93682 0.00144 0.02435 0.00401 0.03326 1.97007 A32 1.27013 0.00510 -0.12865 0.00181 -0.12210 1.14803 D1 -1.45164 0.00408 0.45132 0.30182 0.72951 -0.72213 D2 -2.07056 0.00048 -0.10005 -0.02956 -0.10708 -2.17764 D3 -0.74328 0.00018 0.32528 0.14693 0.44867 -0.29461 D4 -3.12614 -0.00246 0.23820 0.05666 0.28536 -2.84078 D5 2.09301 -0.00157 0.05884 -0.00167 0.05843 2.15144 D6 -0.04917 0.00037 0.00534 0.01226 0.01693 -0.03224 D7 -3.01283 -0.00028 0.05887 -0.00021 0.05980 -2.95303 D8 3.10632 0.00020 0.00667 0.00827 0.01453 3.12085 D9 0.14266 -0.00045 0.06019 -0.00421 0.05741 0.20007 D10 0.02143 -0.00028 0.00035 -0.00659 -0.00509 0.01635 D11 -3.11963 -0.00022 -0.00051 -0.00354 -0.00367 -3.12331 D12 -3.13471 -0.00011 -0.00102 -0.00245 -0.00260 -3.13731 D13 0.00741 -0.00005 -0.00188 0.00059 -0.00119 0.00622 D14 0.04252 -0.00017 -0.00886 -0.01007 -0.01978 0.02274 D15 -2.92790 -0.00137 0.03999 -0.03003 0.01329 -2.91461 D16 3.00642 0.00061 -0.06222 0.00255 -0.06039 2.94604 D17 0.03601 -0.00059 -0.01336 -0.01742 -0.02732 0.00869 D18 -2.77115 -0.00202 0.10956 -0.00292 0.11265 -2.65850 D19 0.11308 -0.00137 0.04053 -0.02246 0.01878 0.13186 D20 0.55478 -0.00287 0.16504 -0.01622 0.15559 0.71037 D21 -2.84417 -0.00223 0.09602 -0.03576 0.06171 -2.78246 D22 -0.01001 -0.00012 0.00698 0.00297 0.01201 0.00200 D23 3.11037 -0.00019 -0.00682 0.00467 0.00015 3.11052 D24 2.95826 0.00098 -0.04378 0.02246 -0.02662 2.93164 D25 -0.20455 0.00091 -0.05758 0.02416 -0.03847 -0.24302 D26 -0.52641 0.00216 -0.17687 0.02409 -0.15849 -0.68489 D27 2.89862 0.00206 -0.08190 0.01776 -0.07660 2.82203 D28 2.79302 0.00090 -0.12582 0.00325 -0.12298 2.67003 D29 -0.06514 0.00080 -0.03084 -0.00308 -0.04109 -0.10623 D30 -0.01914 0.00026 -0.00139 0.00308 0.00007 -0.01906 D31 3.11947 0.00011 -0.00544 0.00278 -0.00316 3.11631 D32 -3.13854 0.00034 0.01303 0.00139 0.01256 -3.12598 D33 0.00007 0.00019 0.00898 0.00109 0.00933 0.00939 D34 0.01411 -0.00008 -0.00253 -0.00143 -0.00393 0.01018 D35 -3.12799 -0.00014 -0.00171 -0.00435 -0.00529 -3.13327 D36 -3.12463 0.00006 0.00135 -0.00115 -0.00082 -3.12545 D37 0.01646 0.00000 0.00217 -0.00407 -0.00218 0.01428 D38 1.43820 0.00310 0.13781 -0.00852 0.11551 1.55371 D39 1.94143 0.00022 0.07254 -0.02584 0.02567 1.96710 D40 -1.95770 0.00289 0.05364 -0.00483 0.04221 -1.91549 D41 -1.45447 0.00000 -0.01163 -0.02215 -0.04763 -1.50210 D42 -1.44845 -0.00201 -0.10903 0.01536 -0.09538 -1.54383 D43 1.92771 -0.00231 -0.04563 0.03548 -0.00619 1.92151 Item Value Threshold Converged? Maximum Force 0.011697 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 1.149632 0.001800 NO RMS Displacement 0.168281 0.001200 NO Predicted change in Energy=-2.575058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.806263 0.805602 1.395593 2 8 0 0.040789 0.995468 2.602297 3 8 0 2.222292 0.537367 1.310390 4 6 0 -2.731717 1.972302 0.509069 5 6 0 -1.430779 1.582150 -0.037445 6 6 0 -1.233432 0.156262 -0.358956 7 6 0 -2.352236 -0.757806 -0.138792 8 6 0 -3.537022 -0.322080 0.341897 9 6 0 -3.730090 1.078677 0.680260 10 1 0 -2.859762 3.025762 0.761909 11 1 0 -2.194734 -1.800907 -0.410871 12 1 0 -4.380905 -0.996875 0.485449 13 1 0 -4.702871 1.374478 1.071427 14 6 0 0.027096 -0.287581 -0.610124 15 1 0 0.736670 0.316105 -1.182964 16 1 0 0.313307 -1.332563 -0.571480 17 6 0 -0.365417 2.432055 -0.005397 18 1 0 0.435361 2.395463 -0.731822 19 1 0 -0.406729 3.376736 0.530782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441574 0.000000 3 O 1.443726 2.576399 0.000000 4 C 3.829415 3.608684 5.219517 0.000000 5 C 2.767848 3.078628 4.031520 1.464014 0.000000 6 C 2.767751 3.331205 3.856681 2.509248 1.474948 7 C 3.843787 4.039073 4.970302 2.831469 2.516893 8 C 4.609346 4.432389 5.903077 2.437345 2.864656 9 C 4.600518 4.233282 6.010068 1.350785 2.460776 10 H 4.332483 3.990278 5.685086 1.090918 2.182882 11 H 4.366141 4.679365 5.285866 3.920682 3.488287 12 H 5.566327 5.291678 6.829102 3.396526 3.953231 13 H 5.547906 4.998953 6.979666 2.135202 3.461115 14 C 2.413514 3.459198 3.031138 3.737742 2.439110 15 H 2.625529 3.908194 2.910814 4.199485 2.759151 16 H 2.946885 3.945485 3.268378 4.621892 3.438398 17 C 2.445600 3.004806 3.466608 2.464838 1.363218 18 H 2.681627 3.637585 3.288810 3.427720 2.150841 19 H 2.971528 3.187771 3.947348 2.716335 2.142919 6 7 8 9 10 6 C 0.000000 7 C 1.461408 0.000000 8 C 2.454899 1.350792 0.000000 9 C 2.857292 2.437621 1.453920 0.000000 10 H 3.483579 3.922274 3.441386 2.134310 0.000000 11 H 2.181125 1.089446 2.134321 3.440913 5.011428 12 H 3.456780 2.135961 1.089997 2.183902 4.309515 13 H 3.945511 3.396580 2.183971 1.089410 2.493911 14 C 1.359785 2.470725 3.689237 4.200976 4.603767 15 H 2.141458 3.432917 4.582240 4.899496 4.905007 16 H 2.157352 2.760920 4.084160 4.871343 5.553493 17 C 2.461238 3.760380 4.214849 3.690906 2.676379 18 H 2.817432 4.250351 4.931302 4.591175 3.672376 19 H 3.441879 4.618200 4.849294 4.043285 2.488769 11 12 13 14 15 11 H 0.000000 12 H 2.495836 0.000000 13 H 4.309412 2.463808 0.000000 14 C 2.695624 4.597157 5.287972 0.000000 15 H 3.697431 5.540495 5.982561 1.093654 0.000000 16 H 2.556445 4.823423 5.932054 1.084157 1.808661 17 C 4.629123 5.303078 4.592552 2.813571 2.660545 18 H 4.962855 6.015490 5.540357 2.716655 2.148963 19 H 5.558027 5.909704 4.770553 3.862266 3.689410 16 17 18 19 16 H 0.000000 17 C 3.866971 0.000000 18 H 3.733468 1.081794 0.000000 19 H 4.889881 1.087022 1.807259 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 16 0 1.776829 -0.103128 -0.364836 2 8 0 1.311693 -0.867116 -1.495370 3 8 0 3.119525 0.382219 -0.150475 4 6 0 -1.792134 -1.328884 0.286658 5 6 0 -0.671370 -0.566825 0.840275 6 6 0 -0.637400 0.881574 0.563767 7 6 0 -1.732683 1.457384 -0.213736 8 6 0 -2.752283 0.697290 -0.669050 9 6 0 -2.779870 -0.734407 -0.417327 10 1 0 -1.796550 -2.402440 0.480464 11 1 0 -1.703249 2.533535 -0.380848 12 1 0 -3.582538 1.127268 -1.229309 13 1 0 -3.621566 -1.300974 -0.814017 14 6 0 0.506426 1.569014 0.824731 15 1 0 1.106251 1.354174 1.713625 16 1 0 0.730055 2.542411 0.402966 17 6 0 0.424071 -1.192555 1.356835 18 1 0 1.039619 -0.752967 2.130229 19 1 0 0.560423 -2.267337 1.268117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8978269 0.7255184 0.6681428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6349285270 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.017453 -0.009339 0.009624 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.995804893034E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015397939 0.001699836 0.014516206 2 8 0.007299123 -0.005303634 -0.011749334 3 8 -0.017136843 0.004715507 -0.000201068 4 6 0.002124598 0.000997926 -0.000021333 5 6 -0.005328009 -0.004609027 0.002759221 6 6 -0.006561274 0.004297387 0.003689963 7 6 0.001902076 0.000464480 -0.000848854 8 6 -0.001896509 0.001755922 0.000474431 9 6 -0.000479888 -0.002273057 -0.000480662 10 1 -0.000080251 -0.000183064 -0.000055504 11 1 0.000253508 -0.000329392 0.000443936 12 1 0.000139350 0.000164885 0.000204606 13 1 -0.000071625 -0.000127047 0.000084798 14 6 0.001798280 -0.004611048 -0.011583477 15 1 0.002936558 -0.001653517 0.007573115 16 1 -0.001446472 0.000537487 -0.000985464 17 6 -0.003403675 0.007781057 -0.006267618 18 1 0.005021878 -0.002865239 0.004764219 19 1 -0.000468764 -0.000459461 -0.002317185 ------------------------------------------------------------------- Cartesian Forces: Max 0.017136843 RMS 0.005207427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016511055 RMS 0.002823904 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.20D-03 DEPred=-2.58D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 3.9890D+00 3.7087D+00 Trust test= 1.63D+00 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.01282 0.01432 0.01683 0.01703 Eigenvalues --- 0.01792 0.01971 0.01997 0.02073 0.02094 Eigenvalues --- 0.02195 0.02286 0.02384 0.02469 0.05039 Eigenvalues --- 0.06080 0.06519 0.07670 0.10267 0.14750 Eigenvalues --- 0.15300 0.15993 0.16000 0.16000 0.16010 Eigenvalues --- 0.16908 0.17652 0.20824 0.21999 0.22771 Eigenvalues --- 0.23764 0.33043 0.33973 0.34150 0.34810 Eigenvalues --- 0.34816 0.34966 0.34968 0.35216 0.36056 Eigenvalues --- 0.36239 0.36902 0.38637 0.51889 0.53158 Eigenvalues --- 0.55119 0.57926 1.13759 1.205731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.07368953D-03 EMin= 3.22886577D-03 Quartic linear search produced a step of 0.01160. Iteration 1 RMS(Cart)= 0.04174219 RMS(Int)= 0.00698009 Iteration 2 RMS(Cart)= 0.00844831 RMS(Int)= 0.00167438 Iteration 3 RMS(Cart)= 0.00016989 RMS(Int)= 0.00166872 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00166871 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166871 Iteration 1 RMS(Cart)= 0.00013254 RMS(Int)= 0.00004625 Iteration 2 RMS(Cart)= 0.00003923 RMS(Int)= 0.00005083 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00005372 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00005469 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00005498 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72418 -0.01441 0.00000 -0.01381 -0.01381 2.71037 R2 2.72825 -0.01651 0.00006 -0.01336 -0.01184 2.71641 R3 4.56088 0.00454 0.00000 0.00000 0.00000 4.56088 R4 4.96153 -0.00154 0.00400 -0.01790 -0.01244 4.94909 R5 4.62151 0.00642 0.00000 0.00000 0.00000 4.62151 R6 5.06754 -0.00240 0.00315 -0.04988 -0.04716 5.02038 R7 5.50064 -0.00164 0.00405 -0.01527 -0.01411 5.48653 R8 2.76659 -0.00113 -0.00009 -0.00207 -0.00211 2.76447 R9 2.55261 0.00126 0.00001 0.00209 0.00201 2.55462 R10 2.06154 -0.00018 0.00000 -0.00027 -0.00027 2.06127 R11 2.78725 -0.00264 -0.00021 -0.00433 -0.00451 2.78274 R12 2.57611 0.00433 0.00017 0.00880 0.00880 2.58490 R13 2.76166 -0.00093 -0.00013 -0.00200 -0.00204 2.75962 R14 2.56962 0.00690 0.00015 0.01334 0.01356 2.58318 R15 2.55263 0.00154 0.00001 0.00256 0.00252 2.55514 R16 2.05875 0.00024 -0.00001 0.00070 0.00070 2.05945 R17 2.74751 -0.00152 -0.00003 -0.00264 -0.00281 2.74470 R18 2.05980 -0.00018 -0.00001 -0.00060 -0.00061 2.05918 R19 2.05869 0.00006 -0.00001 0.00000 -0.00001 2.05867 R20 2.06671 0.00030 0.00033 0.01052 0.01127 2.07798 R21 2.04876 -0.00094 -0.00016 -0.00512 -0.00528 2.04348 R22 2.04429 0.00168 0.00014 0.00947 0.00921 2.05351 R23 2.05417 -0.00152 -0.00014 -0.00636 -0.00650 2.04767 A1 2.20767 -0.00052 0.00050 0.01847 0.00928 2.21695 A2 2.55454 -0.00226 -0.00062 -0.05506 -0.06330 2.49124 A3 2.10894 0.00106 0.00402 0.08554 0.09417 2.20311 A4 1.77112 -0.00108 -0.00287 -0.02146 -0.02705 1.74407 A5 0.83353 -0.00074 -0.00102 0.00411 0.00562 0.83915 A6 2.12679 -0.00058 0.00001 -0.00080 -0.00068 2.12611 A7 2.03550 0.00038 -0.00002 0.00056 0.00047 2.03598 A8 2.12084 0.00019 0.00002 0.00023 0.00019 2.12103 A9 2.04643 0.00099 -0.00001 0.00227 0.00224 2.04867 A10 2.11710 0.00054 0.00006 -0.00082 -0.00131 2.11579 A11 2.09818 -0.00137 -0.00014 0.00338 0.00349 2.10168 A12 2.05940 0.00013 0.00008 -0.00089 -0.00102 2.05838 A13 2.07128 -0.00034 -0.00031 0.00884 0.00901 2.08029 A14 2.13336 0.00037 0.00016 -0.00371 -0.00411 2.12924 A15 2.12155 -0.00020 -0.00002 0.00092 0.00108 2.12264 A16 2.03819 0.00007 -0.00002 -0.00113 -0.00125 2.03694 A17 2.12295 0.00013 0.00004 0.00037 0.00031 2.12326 A18 2.10606 -0.00026 -0.00003 -0.00092 -0.00099 2.10506 A19 2.12496 0.00025 0.00000 0.00084 0.00086 2.12582 A20 2.05216 0.00001 0.00003 0.00009 0.00014 2.05230 A21 2.10567 -0.00009 -0.00002 -0.00033 -0.00042 2.10525 A22 2.12452 0.00018 -0.00001 0.00063 0.00066 2.12517 A23 2.05300 -0.00010 0.00003 -0.00030 -0.00024 2.05276 A24 2.11534 0.00038 -0.00089 0.00883 0.00974 2.12508 A25 2.15646 -0.00091 0.00022 -0.00804 -0.00846 2.14800 A26 1.95998 0.00077 0.00041 0.00226 0.00146 1.96144 A27 1.16548 0.00287 -0.00180 0.00775 0.00530 1.17079 A28 1.49516 0.00231 -0.00081 0.01774 0.01837 1.51353 A29 2.14316 0.00240 -0.00068 0.00857 0.00834 2.15149 A30 2.12200 -0.00111 0.00002 -0.00391 -0.00410 2.11790 A31 1.97007 -0.00105 0.00039 -0.00325 -0.00321 1.96686 A32 1.14803 0.00422 -0.00142 0.02236 0.02101 1.16904 D1 -0.72213 0.00437 0.00846 0.24350 0.24569 -0.47644 D2 -2.17764 0.00086 -0.00124 -0.00337 -0.00160 -2.17924 D3 -0.29461 0.00045 0.00520 0.13625 0.14367 -0.15094 D4 -2.84078 0.00150 0.00331 0.02772 0.03034 -2.81043 D5 2.15144 -0.00326 0.00068 0.00069 0.00009 2.15153 D6 -0.03224 0.00035 0.00020 0.00882 0.00901 -0.02323 D7 -2.95303 -0.00033 0.00069 -0.01613 -0.01517 -2.96819 D8 3.12085 0.00028 0.00017 0.00993 0.01006 3.13091 D9 0.20007 -0.00040 0.00067 -0.01502 -0.01412 0.18595 D10 0.01635 -0.00015 -0.00006 -0.00269 -0.00264 0.01371 D11 -3.12331 -0.00019 -0.00004 -0.00353 -0.00356 -3.12686 D12 -3.13731 -0.00008 -0.00003 -0.00385 -0.00374 -3.14104 D13 0.00622 -0.00012 -0.00001 -0.00469 -0.00465 0.00157 D14 0.02274 -0.00030 -0.00023 -0.00903 -0.00940 0.01334 D15 -2.91461 -0.00117 0.00015 -0.03090 -0.03054 -2.94515 D16 2.94604 0.00062 -0.00070 0.01508 0.01394 2.95997 D17 0.00869 -0.00025 -0.00032 -0.00680 -0.00721 0.00148 D18 -2.65850 -0.00207 0.00131 -0.02253 -0.02090 -2.67939 D19 0.13186 -0.00142 0.00022 -0.01819 -0.01791 0.11395 D20 0.71037 -0.00307 0.00180 -0.04805 -0.04562 0.66475 D21 -2.78246 -0.00242 0.00072 -0.04371 -0.04263 -2.82509 D22 0.00200 0.00007 0.00014 0.00349 0.00382 0.00582 D23 3.11052 0.00016 0.00000 0.00892 0.00908 3.11960 D24 2.93164 0.00089 -0.00031 0.02776 0.02723 2.95887 D25 -0.24302 0.00098 -0.00045 0.03319 0.03249 -0.21053 D26 -0.68489 0.00215 -0.00184 0.03803 0.03505 -0.64984 D27 2.82203 0.00115 -0.00089 0.02701 0.02516 2.84719 D28 2.67003 0.00127 -0.00143 0.01475 0.01255 2.68258 D29 -0.10623 0.00027 -0.00048 0.00373 0.00266 -0.10358 D30 -0.01906 0.00016 0.00000 0.00292 0.00281 -0.01626 D31 3.11631 0.00013 -0.00004 0.00538 0.00528 3.12159 D32 -3.12598 0.00006 0.00015 -0.00275 -0.00268 -3.12866 D33 0.00939 0.00004 0.00011 -0.00029 -0.00020 0.00919 D34 0.01018 -0.00013 -0.00005 -0.00349 -0.00357 0.00660 D35 -3.13327 -0.00010 -0.00006 -0.00269 -0.00269 -3.13597 D36 -3.12545 -0.00011 -0.00001 -0.00586 -0.00595 -3.13140 D37 0.01428 -0.00008 -0.00003 -0.00505 -0.00507 0.00921 D38 1.55371 0.00093 0.00134 -0.03423 -0.03274 1.52098 D39 1.96710 -0.00314 0.00030 -0.04549 -0.04668 1.92043 D40 -1.91549 0.00151 0.00049 -0.02657 -0.02598 -1.94147 D41 -1.50210 -0.00256 -0.00055 -0.03783 -0.03993 -1.54202 D42 -1.54383 -0.00047 -0.00111 0.03936 0.03838 -1.50545 D43 1.92151 -0.00099 -0.00007 0.03573 0.03603 1.95754 Item Value Threshold Converged? Maximum Force 0.016043 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.375916 0.001800 NO RMS Displacement 0.046192 0.001200 NO Predicted change in Energy=-1.656181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.801273 0.819174 1.389583 2 8 0 -0.010458 0.796542 2.571826 3 8 0 2.220448 0.604967 1.309860 4 6 0 -2.731670 1.982059 0.503871 5 6 0 -1.426869 1.586614 -0.026396 6 6 0 -1.226269 0.161518 -0.338330 7 6 0 -2.343529 -0.751746 -0.114198 8 6 0 -3.532658 -0.314567 0.358117 9 6 0 -3.730489 1.088089 0.679013 10 1 0 -2.863898 3.038624 0.740469 11 1 0 -2.180128 -1.798042 -0.371614 12 1 0 -4.374045 -0.990326 0.509120 13 1 0 -4.706188 1.385906 1.061261 14 6 0 0.034582 -0.289982 -0.612169 15 1 0 0.755578 0.315647 -1.180095 16 1 0 0.304614 -1.336817 -0.588430 17 6 0 -0.364909 2.448660 -0.012469 18 1 0 0.456463 2.394231 -0.721860 19 1 0 -0.425762 3.410065 0.483661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434266 0.000000 3 O 1.437463 2.570254 0.000000 4 C 3.823411 3.617579 5.202833 0.000000 5 C 2.749287 3.062873 4.006512 1.462896 0.000000 6 C 2.743925 3.217213 3.846172 2.507968 1.472563 7 C 3.823470 3.880095 4.969758 2.829550 2.513146 8 C 4.596982 4.305921 5.903354 2.436661 2.862986 9 C 4.595007 4.184061 6.003751 1.351849 2.460243 10 H 4.333681 4.064839 5.665463 1.090776 2.182079 11 H 4.340551 4.483656 5.288372 3.919163 3.484605 12 H 5.552785 5.146702 6.831800 3.395953 3.951360 13 H 5.546270 4.967800 6.974952 2.136540 3.460812 14 C 2.413515 3.364579 3.045183 3.749649 2.449609 15 H 2.618945 3.859402 2.903347 4.215871 2.776590 16 H 2.967744 3.825926 3.323319 4.628939 3.443888 17 C 2.445600 3.087671 3.439743 2.466958 1.367873 18 H 2.656670 3.690392 3.231253 3.440420 2.163990 19 H 3.006498 3.370966 3.943806 2.712346 2.141809 6 7 8 9 10 6 C 0.000000 7 C 1.460327 0.000000 8 C 2.455835 1.352123 0.000000 9 C 2.857383 2.436768 1.452431 0.000000 10 H 3.481864 3.920223 3.440541 2.135261 0.000000 11 H 2.179640 1.089815 2.136011 3.440521 5.009751 12 H 3.457371 2.137392 1.089672 2.182393 4.308887 13 H 3.945608 3.396089 2.182474 1.089403 2.495679 14 C 1.366962 2.473179 3.696926 4.212124 4.616323 15 H 2.158712 3.446726 4.599155 4.917087 4.919733 16 H 2.156655 2.753155 4.082352 4.875309 5.563265 17 C 2.465592 3.764025 4.219880 3.695460 2.675803 18 H 2.822001 4.255159 4.941358 4.604239 3.684894 19 H 3.445220 4.621248 4.851953 4.043631 2.479602 11 12 13 14 15 11 H 0.000000 12 H 2.498273 0.000000 13 H 4.309482 2.462044 0.000000 14 C 2.690177 4.602583 5.299422 0.000000 15 H 3.706709 5.556262 6.000002 1.099618 0.000000 16 H 2.536470 4.818145 5.936568 1.081362 1.812201 17 C 4.632330 5.307717 4.596634 2.831853 2.677422 18 H 4.964820 6.025309 5.554206 2.719378 2.149410 19 H 5.561805 5.912109 4.769999 3.886272 3.706625 16 17 18 19 16 H 0.000000 17 C 3.887136 0.000000 18 H 3.736520 1.086669 0.000000 19 H 4.920947 1.083581 1.806521 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 16 0 1.771791 -0.104838 -0.371966 2 8 0 1.231419 -0.582788 -1.611595 3 8 0 3.126684 0.302902 -0.118367 4 6 0 -1.797030 -1.345058 0.214418 5 6 0 -0.660213 -0.631959 0.796829 6 6 0 -0.612042 0.828607 0.615528 7 6 0 -1.705584 1.463796 -0.114717 8 6 0 -2.739603 0.745875 -0.608304 9 6 0 -2.784432 -0.696383 -0.442662 10 1 0 -1.815517 -2.427598 0.346919 11 1 0 -1.660561 2.547690 -0.218853 12 1 0 -3.566249 1.218968 -1.137667 13 1 0 -3.637447 -1.226819 -0.864327 14 6 0 0.533514 1.502650 0.934828 15 1 0 1.149699 1.219159 1.800339 16 1 0 0.742565 2.506591 0.591690 17 6 0 0.427349 -1.306023 1.280483 18 1 0 1.073769 -0.913084 2.060604 19 1 0 0.528519 -2.377433 1.154015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090404 0.7264829 0.6770602 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0657678892 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 -0.041953 -0.003643 0.003650 Ang= -4.85 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) = 0.752231435962E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 16 0.013337517 -0.001865040 0.008982997 2 8 0.004131202 -0.001722146 -0.006192394 3 8 -0.011675415 0.003813840 -0.000586886 4 6 0.001443216 0.000721167 0.000274961 5 6 -0.001318219 -0.000969023 0.000719891 6 6 0.000153320 0.002138982 0.000527920 7 6 0.001101183 -0.000033337 -0.000316800 8 6 -0.000458219 0.000949950 0.000029605 9 6 0.000006896 -0.001042598 -0.000372153 10 1 -0.000163821 -0.000256603 0.000085549 11 1 -0.000026539 -0.000233581 0.000502284 12 1 0.000105663 -0.000042913 0.000071297 13 1 -0.000013806 0.000026421 0.000037574 14 6 -0.002469857 0.002106307 -0.009180189 15 1 -0.000428988 -0.003514500 0.008449188 16 1 -0.000715348 -0.000262135 -0.000662867 17 6 -0.005250726 0.002394922 -0.007135597 18 1 0.002155438 -0.002576320 0.005710216 19 1 0.000086503 0.000366606 -0.000944595 ------------------------------------------------------------------- Cartesian Forces: Max 0.013337517 RMS 0.003735512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011683809 RMS 0.002010359 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.44D-03 DEPred=-1.66D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D+00 1.0361D+00 Trust test= 1.47D+00 RLast= 3.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.01074 0.01287 0.01481 0.01688 Eigenvalues --- 0.01757 0.01802 0.01996 0.02026 0.02075 Eigenvalues --- 0.02196 0.02208 0.02292 0.02466 0.04693 Eigenvalues --- 0.05750 0.06186 0.07474 0.09215 0.14745 Eigenvalues --- 0.15256 0.15996 0.16000 0.16000 0.16018 Eigenvalues --- 0.16732 0.17364 0.21051 0.22000 0.22792 Eigenvalues --- 0.23931 0.33084 0.33963 0.34204 0.34808 Eigenvalues --- 0.34817 0.34966 0.34974 0.36029 0.36086 Eigenvalues --- 0.36748 0.37044 0.38326 0.51989 0.53160 Eigenvalues --- 0.55151 0.63390 1.07309 1.176381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34375035D-03 EMin= 4.14869508D-03 Quartic linear search produced a step of 1.08226. Iteration 1 RMS(Cart)= 0.05417500 RMS(Int)= 0.01480723 Iteration 2 RMS(Cart)= 0.01958522 RMS(Int)= 0.00442814 Iteration 3 RMS(Cart)= 0.00085345 RMS(Int)= 0.00437495 Iteration 4 RMS(Cart)= 0.00002061 RMS(Int)= 0.00437493 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00437493 Iteration 1 RMS(Cart)= 0.00055393 RMS(Int)= 0.00019458 Iteration 2 RMS(Cart)= 0.00016146 RMS(Int)= 0.00021372 Iteration 3 RMS(Cart)= 0.00004705 RMS(Int)= 0.00022562 Iteration 4 RMS(Cart)= 0.00001371 RMS(Int)= 0.00022952 Iteration 5 RMS(Cart)= 0.00000399 RMS(Int)= 0.00023069 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00023103 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71037 -0.00742 -0.01495 -0.01090 -0.02585 2.68452 R2 2.71641 -0.01168 -0.01281 -0.01652 -0.02579 2.69062 R3 4.56088 0.00378 0.00000 0.00000 0.00000 4.56088 R4 4.94909 -0.00203 -0.01347 -0.10499 -0.11535 4.83373 R5 4.62151 0.00598 0.00000 0.00000 0.00000 4.62151 R6 5.02038 -0.00239 -0.05104 -0.14673 -0.20006 4.82032 R7 5.48653 -0.00071 -0.01527 -0.07025 -0.09209 5.39445 R8 2.76447 -0.00099 -0.00229 -0.00214 -0.00435 2.76012 R9 2.55462 0.00030 0.00218 0.00014 0.00217 2.55679 R10 2.06127 -0.00021 -0.00029 -0.00091 -0.00120 2.06007 R11 2.78274 -0.00257 -0.00488 -0.00500 -0.01129 2.77145 R12 2.58490 -0.00132 0.00952 -0.01108 -0.00253 2.58237 R13 2.75962 -0.00061 -0.00221 -0.00037 -0.00244 2.75717 R14 2.58318 -0.00060 0.01468 -0.01099 0.00305 2.58623 R15 2.55514 0.00032 0.00272 -0.00012 0.00252 2.55766 R16 2.05945 0.00010 0.00076 0.00041 0.00117 2.06062 R17 2.74470 -0.00064 -0.00305 0.00090 -0.00237 2.74233 R18 2.05918 -0.00005 -0.00067 -0.00010 -0.00076 2.05842 R19 2.05867 0.00003 -0.00002 0.00004 0.00002 2.05869 R20 2.07798 -0.00368 0.01220 -0.01732 -0.00394 2.07403 R21 2.04348 0.00006 -0.00572 0.00150 -0.00422 2.03926 R22 2.05351 -0.00105 0.00997 -0.00239 0.00670 2.06020 R23 2.04767 -0.00011 -0.00704 0.00129 -0.00575 2.04192 A1 2.21695 0.00058 0.01005 0.01431 -0.00053 2.21642 A2 2.49124 -0.00187 -0.06851 -0.03657 -0.11882 2.37242 A3 2.20311 0.00063 0.10192 -0.00784 0.10491 2.30803 A4 1.74407 -0.00245 -0.02928 0.00198 -0.03699 1.70708 A5 0.83915 -0.00124 0.00608 0.01718 0.02975 0.86890 A6 2.12611 -0.00071 -0.00073 -0.00491 -0.00556 2.12055 A7 2.03598 0.00059 0.00051 0.00504 0.00550 2.04148 A8 2.12103 0.00012 0.00021 -0.00012 0.00004 2.12107 A9 2.04867 0.00102 0.00243 0.00514 0.00772 2.05639 A10 2.11579 0.00047 -0.00142 0.00147 -0.00025 2.11553 A11 2.10168 -0.00143 0.00378 -0.00998 -0.00654 2.09514 A12 2.05838 0.00015 -0.00111 0.00010 -0.00119 2.05719 A13 2.08029 0.00010 0.00975 0.00343 0.01326 2.09355 A14 2.12924 -0.00017 -0.00445 -0.00614 -0.01098 2.11827 A15 2.12264 -0.00041 0.00117 -0.00312 -0.00179 2.12085 A16 2.03694 0.00043 -0.00135 0.00444 0.00295 2.03989 A17 2.12326 -0.00002 0.00033 -0.00110 -0.00090 2.12236 A18 2.10506 -0.00001 -0.00107 0.00165 0.00040 2.10546 A19 2.12582 -0.00007 0.00093 -0.00216 -0.00117 2.12465 A20 2.05230 0.00007 0.00015 0.00054 0.00074 2.05304 A21 2.10525 -0.00005 -0.00045 0.00095 0.00026 2.10551 A22 2.12517 0.00000 0.00071 -0.00125 -0.00044 2.12473 A23 2.05276 0.00005 -0.00026 0.00031 0.00013 2.05290 A24 2.12508 0.00038 0.01054 0.01143 0.02763 2.15271 A25 2.14800 -0.00078 -0.00916 -0.00999 -0.02100 2.12700 A26 1.96144 0.00040 0.00158 -0.00447 -0.00657 1.95487 A27 1.17079 0.00277 0.00574 0.04616 0.05056 1.22135 A28 1.51353 0.00350 0.01989 0.06237 0.08700 1.60053 A29 2.15149 0.00130 0.00902 0.01216 0.02331 2.17481 A30 2.11790 -0.00043 -0.00444 0.00306 -0.00230 2.11560 A31 1.96686 -0.00072 -0.00348 -0.01037 -0.01548 1.95137 A32 1.16904 0.00399 0.02274 0.06524 0.08845 1.25749 D1 -0.47644 0.00266 0.26591 0.06634 0.31080 -0.16564 D2 -2.17924 0.00165 -0.00173 0.03302 0.03973 -2.13951 D3 -0.15094 -0.00015 0.15549 -0.00239 0.15815 0.00721 D4 -2.81043 0.00216 0.03284 -0.02326 0.00967 -2.80076 D5 2.15153 -0.00324 0.00010 -0.04460 -0.04630 2.10523 D6 -0.02323 0.00018 0.00975 -0.00735 0.00221 -0.02102 D7 -2.96819 0.00001 -0.01641 0.01301 -0.00248 -2.97068 D8 3.13091 0.00008 0.01088 -0.00756 0.00308 3.13399 D9 0.18595 -0.00009 -0.01528 0.01280 -0.00161 0.18434 D10 0.01371 0.00000 -0.00286 0.01145 0.00899 0.02270 D11 -3.12686 -0.00010 -0.00385 0.00080 -0.00297 -3.12983 D12 -3.14104 0.00011 -0.00405 0.01170 0.00811 -3.13293 D13 0.00157 0.00000 -0.00504 0.00105 -0.00385 -0.00228 D14 0.01334 -0.00025 -0.01017 -0.00416 -0.01463 -0.00129 D15 -2.94515 -0.00070 -0.03305 0.01196 -0.02010 -2.96526 D16 2.95997 0.00014 0.01508 -0.02301 -0.00928 2.95070 D17 0.00148 -0.00031 -0.00780 -0.00690 -0.01475 -0.01327 D18 -2.67939 -0.00165 -0.02262 -0.04364 -0.06469 -2.74408 D19 0.11395 -0.00125 -0.01938 -0.02821 -0.04703 0.06692 D20 0.66475 -0.00211 -0.04937 -0.02439 -0.07109 0.59366 D21 -2.82509 -0.00171 -0.04614 -0.00896 -0.05343 -2.87852 D22 0.00582 0.00015 0.00414 0.01204 0.01675 0.02258 D23 3.11960 0.00020 0.00982 0.02064 0.03099 -3.13260 D24 2.95887 0.00065 0.02947 -0.00347 0.02502 2.98389 D25 -0.21053 0.00069 0.03516 0.00513 0.03926 -0.17128 D26 -0.64984 0.00112 0.03793 0.00652 0.04090 -0.60894 D27 2.84719 0.00104 0.02723 0.01806 0.04197 2.88916 D28 2.68258 0.00061 0.01358 0.02258 0.03404 2.71662 D29 -0.10358 0.00053 0.00287 0.03412 0.03511 -0.06846 D30 -0.01626 0.00004 0.00304 -0.00844 -0.00585 -0.02211 D31 3.12159 0.00004 0.00572 0.00190 0.00742 3.12902 D32 -3.12866 -0.00001 -0.00290 -0.01755 -0.02082 3.13371 D33 0.00919 -0.00001 -0.00022 -0.00721 -0.00754 0.00165 D34 0.00660 -0.00013 -0.00387 -0.00354 -0.00747 -0.00087 D35 -3.13597 -0.00003 -0.00292 0.00668 0.00401 -3.13196 D36 -3.13140 -0.00013 -0.00644 -0.01345 -0.02021 3.13157 D37 0.00921 -0.00003 -0.00549 -0.00323 -0.00873 0.00048 D38 1.52098 0.00223 -0.03543 0.02266 -0.01241 1.50857 D39 1.92043 -0.00189 -0.05052 0.00862 -0.04719 1.87324 D40 -1.94147 0.00208 -0.02812 0.01077 -0.01695 -1.95843 D41 -1.54202 -0.00204 -0.04321 -0.00327 -0.05174 -1.59376 D42 -1.50545 -0.00135 0.04154 -0.01181 0.03080 -1.47465 D43 1.95754 -0.00174 0.03899 -0.02803 0.01305 1.97059 Item Value Threshold Converged? Maximum Force 0.011261 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.456714 0.001800 NO RMS Displacement 0.067924 0.001200 NO Predicted change in Energy=-2.419369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.863145 0.847075 1.369166 2 8 0 0.062869 0.554859 2.505932 3 8 0 2.278041 0.727721 1.263968 4 6 0 -2.753634 1.997855 0.485250 5 6 0 -1.443142 1.593013 -0.016791 6 6 0 -1.233551 0.172591 -0.315721 7 6 0 -2.346829 -0.743229 -0.090628 8 6 0 -3.546716 -0.302464 0.354169 9 6 0 -3.755240 1.103087 0.648890 10 1 0 -2.891845 3.055633 0.709782 11 1 0 -2.170589 -1.796735 -0.309964 12 1 0 -4.383695 -0.981382 0.512420 13 1 0 -4.737435 1.402555 1.012808 14 6 0 0.025417 -0.289823 -0.588058 15 1 0 0.779975 0.296896 -1.127481 16 1 0 0.258216 -1.343541 -0.585820 17 6 0 -0.380245 2.451604 0.005191 18 1 0 0.493506 2.371999 -0.641946 19 1 0 -0.462163 3.432902 0.450056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420588 0.000000 3 O 1.423813 2.545455 0.000000 4 C 3.897011 3.754742 5.247609 0.000000 5 C 2.792178 3.116082 4.029426 1.460593 0.000000 6 C 2.773069 3.128668 3.890356 2.506750 1.466590 7 C 3.868333 3.772771 5.038655 2.830312 2.506019 8 C 4.668890 4.288846 5.984715 2.436725 2.855778 9 C 4.681220 4.281019 6.076159 1.352998 2.455394 10 H 4.405958 4.267360 5.696843 1.090142 2.183096 11 H 4.360362 4.295068 5.351678 3.920615 3.479299 12 H 5.621975 5.109409 6.918423 3.396129 3.943910 13 H 5.639330 5.098130 7.052332 2.137326 3.456691 14 C 2.413515 3.207440 3.088642 3.756140 2.455216 15 H 2.557902 3.712477 2.854617 4.240349 2.802820 16 H 2.997784 3.633321 3.433880 4.624215 3.441186 17 C 2.445600 3.169810 3.409219 2.463599 1.366532 18 H 2.550803 3.660135 3.085567 3.457524 2.179047 19 H 3.047574 3.575670 3.935629 2.703967 2.136693 6 7 8 9 10 6 C 0.000000 7 C 1.459034 0.000000 8 C 2.454620 1.353457 0.000000 9 C 2.855733 2.437087 1.451178 0.000000 10 H 3.480449 3.920338 3.439786 2.135788 0.000000 11 H 2.180899 1.090433 2.137204 3.440856 5.010545 12 H 3.455557 2.137570 1.089269 2.181420 4.308371 13 H 3.943983 3.396610 2.181447 1.089414 2.496135 14 C 1.368575 2.465880 3.694332 4.214690 4.624596 15 H 2.174556 3.454537 4.612459 4.936965 4.946557 16 H 2.144057 2.718795 4.055235 4.859870 5.563650 17 C 2.454590 3.752811 4.211082 3.690994 2.677580 18 H 2.815412 4.251600 4.946553 4.618251 3.708791 19 H 3.436725 4.613499 4.845268 4.038803 2.472478 11 12 13 14 15 11 H 0.000000 12 H 2.497789 0.000000 13 H 4.309743 2.461439 0.000000 14 C 2.677791 4.596692 5.302045 0.000000 15 H 3.709105 5.566575 6.020393 1.097531 0.000000 16 H 2.486077 4.783788 5.920573 1.079130 1.804623 17 C 4.620935 5.298139 4.593571 2.834066 2.696632 18 H 4.958423 6.030325 5.571425 2.703203 2.150316 19 H 5.553869 5.904931 4.766230 3.895395 3.723716 16 17 18 19 16 H 0.000000 17 C 3.893591 0.000000 18 H 3.723405 1.090213 0.000000 19 H 4.940283 1.080538 1.797579 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 16 0 1.814455 -0.085651 -0.368481 2 8 0 1.251065 -0.133681 -1.671690 3 8 0 3.168526 0.196175 -0.030385 4 6 0 -1.838294 -1.372212 0.066122 5 6 0 -0.683705 -0.736434 0.695443 6 6 0 -0.618391 0.728657 0.684169 7 6 0 -1.709758 1.455093 0.043865 8 6 0 -2.766128 0.808257 -0.501600 9 6 0 -2.832083 -0.641372 -0.489628 10 1 0 -1.869079 -2.461874 0.076046 11 1 0 -1.640515 2.543304 0.037147 12 1 0 -3.588372 1.347502 -0.970255 13 1 0 -3.700195 -1.111316 -0.950451 14 6 0 0.530083 1.364421 1.071218 15 1 0 1.188139 0.990375 1.865968 16 1 0 0.700271 2.409676 0.863854 17 6 0 0.406266 -1.466932 1.077210 18 1 0 1.122060 -1.158764 1.839599 19 1 0 0.471732 -2.525315 0.869598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9636545 0.7112099 0.6651438 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9449770609 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997539 -0.070072 0.001346 0.001954 Ang= -8.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.507405556993E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 16 0.005600864 -0.004693154 0.002800523 2 8 -0.003881167 -0.000368469 0.004963995 3 8 0.001384681 0.002990027 -0.002789227 4 6 -0.001491762 -0.000203274 0.000157592 5 6 0.003050023 0.002055434 0.001277435 6 6 0.004466293 -0.001535670 -0.000496442 7 6 -0.001882762 -0.000830621 0.000585742 8 6 0.001211061 -0.000567466 -0.000205541 9 6 0.000484606 0.000782779 0.000268571 10 1 -0.000069707 -0.000117131 0.000014537 11 1 -0.000283827 0.000124907 0.000113366 12 1 -0.000155305 -0.000134493 -0.000170735 13 1 -0.000053067 0.000079893 -0.000167873 14 6 -0.002812810 0.003779114 -0.008901392 15 1 -0.002428689 -0.003029441 0.006007825 16 1 0.000771422 -0.001606364 0.000150488 17 6 -0.002610154 0.003342271 -0.008249295 18 1 -0.001598504 -0.001592921 0.003779448 19 1 0.000298805 0.001524578 0.000860985 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901392 RMS 0.002751865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234447 RMS 0.001538883 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.45D-03 DEPred=-2.42D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D+00 1.5558D+00 Trust test= 1.01D+00 RLast= 5.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.01101 0.01283 0.01535 0.01688 Eigenvalues --- 0.01752 0.01804 0.01995 0.02058 0.02079 Eigenvalues --- 0.02197 0.02303 0.02417 0.02520 0.04262 Eigenvalues --- 0.05268 0.05764 0.07600 0.08931 0.14614 Eigenvalues --- 0.15352 0.15995 0.15999 0.16000 0.16014 Eigenvalues --- 0.16591 0.17667 0.21359 0.21999 0.22816 Eigenvalues --- 0.23982 0.33459 0.34036 0.34379 0.34808 Eigenvalues --- 0.34817 0.34966 0.34975 0.36043 0.36129 Eigenvalues --- 0.36608 0.37074 0.39049 0.52000 0.53157 Eigenvalues --- 0.55149 0.62868 1.11595 1.209401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46565382D-03 EMin= 4.69588028D-03 Quartic linear search produced a step of 0.13431. Iteration 1 RMS(Cart)= 0.04544645 RMS(Int)= 0.00318415 Iteration 2 RMS(Cart)= 0.00296229 RMS(Int)= 0.00069296 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00069294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069294 Iteration 1 RMS(Cart)= 0.00013229 RMS(Int)= 0.00004670 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00005130 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00005416 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00005511 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68452 0.00623 -0.00347 -0.00041 -0.00389 2.68064 R2 2.69062 0.00135 -0.00346 -0.00621 -0.00874 2.68188 R3 4.56088 0.00275 0.00000 0.00000 0.00000 4.56088 R4 4.83373 0.00040 -0.01549 0.01141 -0.00518 4.82856 R5 4.62151 0.00474 0.00000 0.00000 0.00000 4.62151 R6 4.82032 0.00058 -0.02687 -0.02698 -0.05445 4.76587 R7 5.39445 -0.00048 -0.01237 0.03749 0.02489 5.41934 R8 2.76012 0.00094 -0.00058 0.00343 0.00285 2.76297 R9 2.55679 -0.00064 0.00029 -0.00053 -0.00020 2.55660 R10 2.06007 -0.00010 -0.00016 -0.00042 -0.00059 2.05948 R11 2.77145 0.00167 -0.00152 -0.00217 -0.00378 2.76767 R12 2.58237 -0.00209 -0.00034 -0.00183 -0.00200 2.58037 R13 2.75717 0.00156 -0.00033 0.00578 0.00541 2.76259 R14 2.58623 -0.00294 0.00041 -0.00102 -0.00083 2.58540 R15 2.55766 -0.00095 0.00034 -0.00099 -0.00065 2.55701 R16 2.06062 -0.00019 0.00016 -0.00029 -0.00014 2.06048 R17 2.74233 0.00057 -0.00032 -0.00023 -0.00052 2.74181 R18 2.05842 0.00018 -0.00010 0.00061 0.00050 2.05892 R19 2.05869 0.00001 0.00000 0.00022 0.00023 2.05892 R20 2.07403 -0.00556 -0.00053 -0.01128 -0.01184 2.06220 R21 2.03926 0.00174 -0.00057 0.00143 0.00086 2.04012 R22 2.06020 -0.00416 0.00090 -0.00624 -0.00546 2.05474 R23 2.04192 0.00172 -0.00077 0.00123 0.00046 2.04238 A1 2.21642 0.00325 -0.00007 0.02570 0.02393 2.24035 A2 2.37242 0.00087 -0.01596 -0.01203 -0.02853 2.34389 A3 2.30803 0.00031 0.01409 0.05623 0.07233 2.38036 A4 1.70708 -0.00514 -0.00497 -0.09923 -0.10535 1.60173 A5 0.86890 -0.00039 0.00400 -0.00535 -0.00084 0.86806 A6 2.12055 0.00005 -0.00075 0.00114 0.00037 2.12092 A7 2.04148 0.00007 0.00074 0.00088 0.00163 2.04311 A8 2.12107 -0.00012 0.00001 -0.00202 -0.00200 2.11907 A9 2.05639 -0.00026 0.00104 0.00047 0.00139 2.05778 A10 2.11553 0.00037 -0.00003 0.00063 0.00076 2.11630 A11 2.09514 -0.00005 -0.00088 0.00244 0.00130 2.09643 A12 2.05719 -0.00040 -0.00016 -0.00236 -0.00241 2.05478 A13 2.09355 -0.00004 0.00178 0.00603 0.00727 2.10082 A14 2.11827 0.00050 -0.00147 -0.00208 -0.00325 2.11502 A15 2.12085 -0.00005 -0.00024 0.00152 0.00118 2.12204 A16 2.03989 0.00030 0.00040 0.00165 0.00209 2.04198 A17 2.12236 -0.00026 -0.00012 -0.00320 -0.00328 2.11908 A18 2.10546 0.00039 0.00005 0.00002 0.00004 2.10550 A19 2.12465 -0.00026 -0.00016 -0.00072 -0.00088 2.12377 A20 2.05304 -0.00013 0.00010 0.00076 0.00086 2.05390 A21 2.10551 0.00027 0.00003 -0.00069 -0.00064 2.10487 A22 2.12473 -0.00019 -0.00006 -0.00014 -0.00021 2.12452 A23 2.05290 -0.00009 0.00002 0.00087 0.00088 2.05377 A24 2.15271 -0.00009 0.00371 0.00279 0.00686 2.15957 A25 2.12700 0.00042 -0.00282 0.00242 -0.00052 2.12648 A26 1.95487 -0.00016 -0.00088 0.00338 0.00200 1.95687 A27 1.22135 0.00140 0.00679 -0.00449 0.00280 1.22415 A28 1.60053 0.00375 0.01169 0.03578 0.04458 1.64511 A29 2.17481 -0.00065 0.00313 -0.00405 -0.00161 2.17320 A30 2.11560 0.00074 -0.00031 0.00866 0.00834 2.12394 A31 1.95137 0.00023 -0.00208 0.00473 0.00258 1.95396 A32 1.25749 0.00231 0.01188 0.01233 0.02455 1.28204 D1 -0.16564 0.00011 0.04175 0.07482 0.11405 -0.05158 D2 -2.13951 0.00035 0.00534 -0.01207 -0.00551 -2.14503 D3 0.00721 -0.00144 0.02124 0.05769 0.07980 0.08701 D4 -2.80076 0.00308 0.00130 0.11580 0.11537 -2.68540 D5 2.10523 -0.00056 -0.00622 0.01229 0.00569 2.11092 D6 -0.02102 0.00025 0.00030 0.01248 0.01273 -0.00830 D7 -2.97068 -0.00009 -0.00033 -0.00863 -0.00897 -2.97965 D8 3.13399 0.00020 0.00041 0.01262 0.01303 -3.13617 D9 0.18434 -0.00014 -0.00022 -0.00849 -0.00867 0.17567 D10 0.02270 -0.00009 0.00121 -0.00330 -0.00202 0.02068 D11 -3.12983 0.00004 -0.00040 0.00156 0.00120 -3.12863 D12 -3.13293 -0.00003 0.00109 -0.00343 -0.00231 -3.13524 D13 -0.00228 0.00010 -0.00052 0.00144 0.00092 -0.00136 D14 -0.00129 -0.00023 -0.00196 -0.01396 -0.01594 -0.01722 D15 -2.96526 -0.00063 -0.00270 -0.02355 -0.02595 -2.99121 D16 2.95070 0.00015 -0.00125 0.00669 0.00544 2.95614 D17 -0.01327 -0.00024 -0.00198 -0.00290 -0.00457 -0.01785 D18 -2.74408 -0.00124 -0.00869 -0.02684 -0.03495 -2.77903 D19 0.06692 0.00005 -0.00632 0.01041 0.00417 0.07109 D20 0.59366 -0.00157 -0.00955 -0.04819 -0.05713 0.53653 D21 -2.87852 -0.00028 -0.00718 -0.01094 -0.01801 -2.89654 D22 0.02258 0.00007 0.00225 0.00694 0.00929 0.03186 D23 -3.13260 -0.00006 0.00416 0.00466 0.00896 -3.12364 D24 2.98389 0.00041 0.00336 0.01754 0.02052 3.00441 D25 -0.17128 0.00028 0.00527 0.01526 0.02019 -0.15109 D26 -0.60894 0.00071 0.00549 0.02826 0.03345 -0.57549 D27 2.88916 0.00014 0.00564 -0.00293 0.00197 2.89112 D28 2.71662 0.00040 0.00457 0.01831 0.02295 2.73957 D29 -0.06846 -0.00017 0.00472 -0.01287 -0.00854 -0.07700 D30 -0.02211 0.00008 -0.00079 0.00238 0.00149 -0.02062 D31 3.12902 -0.00015 0.00100 -0.00450 -0.00352 3.12550 D32 3.13371 0.00022 -0.00280 0.00473 0.00179 3.13549 D33 0.00165 -0.00002 -0.00101 -0.00215 -0.00322 -0.00157 D34 -0.00087 -0.00008 -0.00100 -0.00443 -0.00541 -0.00627 D35 -3.13196 -0.00020 0.00054 -0.00909 -0.00850 -3.14046 D36 3.13157 0.00015 -0.00271 0.00217 -0.00061 3.13097 D37 0.00048 0.00002 -0.00117 -0.00250 -0.00370 -0.00322 D38 1.50857 0.00072 -0.00167 -0.02997 -0.03118 1.47739 D39 1.87324 -0.00148 -0.00634 -0.08126 -0.09024 1.78300 D40 -1.95843 0.00134 -0.00228 -0.00167 -0.00297 -1.96140 D41 -1.59376 -0.00085 -0.00695 -0.05296 -0.06203 -1.65579 D42 -1.47465 0.00054 0.00414 0.04043 0.04416 -1.43049 D43 1.97059 -0.00074 0.00175 0.00537 0.00729 1.97789 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.332185 0.001800 NO RMS Displacement 0.045782 0.001200 NO Predicted change in Energy=-8.226255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.837687 0.823222 1.372425 2 8 0 0.065357 0.417492 2.490960 3 8 0 2.250118 0.903506 1.259779 4 6 0 -2.748289 2.002562 0.482988 5 6 0 -1.434186 1.590559 -0.008053 6 6 0 -1.229125 0.172166 -0.309927 7 6 0 -2.347033 -0.741055 -0.078713 8 6 0 -3.546029 -0.295937 0.363089 9 6 0 -3.753021 1.111652 0.647647 10 1 0 -2.887384 3.061818 0.698313 11 1 0 -2.175824 -1.796742 -0.291077 12 1 0 -4.384711 -0.973060 0.521851 13 1 0 -4.737072 1.416878 1.001998 14 6 0 0.021597 -0.298972 -0.602350 15 1 0 0.782023 0.284030 -1.124580 16 1 0 0.246298 -1.354911 -0.604497 17 6 0 -0.372389 2.449026 0.003689 18 1 0 0.514477 2.340546 -0.615967 19 1 0 -0.446407 3.437835 0.433647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418531 0.000000 3 O 1.419188 2.554447 0.000000 4 C 3.878295 3.802763 5.176428 0.000000 5 C 2.766935 3.141621 3.956454 1.462100 0.000000 6 C 2.743336 3.095293 3.886382 2.507374 1.464587 7 C 3.833432 3.710131 5.062601 2.829125 2.504937 8 C 4.635541 4.251932 5.986488 2.435952 2.855958 9 C 4.656511 4.296472 6.037856 1.352892 2.456886 10 H 4.397942 4.350255 5.600668 1.089833 2.185255 11 H 4.325818 4.203030 5.411604 3.919389 3.479072 12 H 5.587803 5.061040 6.934478 3.396132 3.944432 13 H 5.618503 5.126314 7.010764 2.137207 3.458240 14 C 2.413515 3.175501 3.143212 3.761288 2.458215 15 H 2.555163 3.688299 2.867790 4.242728 2.804502 16 H 3.000370 3.571555 3.548417 4.628477 3.443191 17 C 2.445600 3.241183 3.293013 2.464541 1.365473 18 H 2.521991 3.681418 2.931886 3.459419 2.174701 19 H 3.060458 3.690110 3.791644 2.713135 2.140849 6 7 8 9 10 6 C 0.000000 7 C 1.461900 0.000000 8 C 2.457664 1.353111 0.000000 9 C 2.858256 2.436580 1.450906 0.000000 10 H 3.480870 3.918876 3.438126 2.134254 0.000000 11 H 2.184764 1.090361 2.134903 3.439115 5.009074 12 H 3.458485 2.136969 1.089536 2.181945 4.307362 13 H 3.946662 3.396601 2.181862 1.089534 2.493872 14 C 1.368133 2.465774 3.695948 4.219015 4.631285 15 H 2.172761 3.454798 4.613194 4.938863 4.950111 16 H 2.143737 2.716364 4.054552 4.862751 5.569988 17 C 2.452844 3.752682 4.211411 3.692143 2.680153 18 H 2.799228 4.239474 4.939362 4.617189 3.717556 19 H 3.439497 4.619309 4.853214 4.048532 2.483909 11 12 13 14 15 11 H 0.000000 12 H 2.493689 0.000000 13 H 4.308061 2.463027 0.000000 14 C 2.677474 4.597148 5.306882 0.000000 15 H 3.711226 5.566521 6.022133 1.091267 0.000000 16 H 2.481959 4.781288 5.924324 1.079584 1.801004 17 C 4.622317 5.298858 4.594824 2.841478 2.700531 18 H 4.945748 6.023010 5.572229 2.685176 2.135305 19 H 5.560297 5.913883 4.776724 3.905898 3.726070 16 17 18 19 16 H 0.000000 17 C 3.901615 0.000000 18 H 3.705193 1.087323 0.000000 19 H 4.952575 1.080780 1.796950 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 16 0 1.792866 -0.027890 -0.389947 2 8 0 1.241192 0.106989 -1.689830 3 8 0 3.154516 0.053151 0.001764 4 6 0 -1.815197 -1.395074 0.002297 5 6 0 -0.658898 -0.777992 0.650308 6 6 0 -0.612232 0.684139 0.721094 7 6 0 -1.715884 1.429912 0.118662 8 6 0 -2.767693 0.800029 -0.453925 9 6 0 -2.820489 -0.648817 -0.510351 10 1 0 -1.838401 -2.483909 -0.038141 11 1 0 -1.660479 2.517961 0.162999 12 1 0 -3.598171 1.354125 -0.890242 13 1 0 -3.689317 -1.105455 -0.983324 14 6 0 0.518984 1.319874 1.154661 15 1 0 1.192550 0.910739 1.909499 16 1 0 0.669643 2.378555 1.006339 17 6 0 0.436131 -1.516057 0.997709 18 1 0 1.168480 -1.218015 1.744105 19 1 0 0.515853 -2.564976 0.749718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9593935 0.7159965 0.6710597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747805118 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 -0.032499 -0.001513 -0.002731 Ang= -3.74 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) = 0.403281101939E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 16 0.004816043 -0.002741080 0.003889210 2 8 -0.003981685 -0.001024419 0.005695810 3 8 0.004532521 0.002058904 -0.002559719 4 6 -0.000920694 -0.000440985 0.000082857 5 6 0.000707967 0.004479426 0.000101928 6 6 0.002026052 -0.004846529 -0.001694305 7 6 -0.000858101 -0.000207019 0.000271369 8 6 0.001052561 -0.000775159 -0.000488548 9 6 0.000616949 0.001061029 0.000190964 10 1 0.000224438 0.000015948 -0.000012353 11 1 0.000095835 0.000213562 0.000034269 12 1 -0.000044427 -0.000008785 -0.000002040 13 1 0.000009619 0.000000772 -0.000085592 14 6 -0.004147882 0.002398798 -0.006193613 15 1 -0.000814893 -0.001500893 0.003871337 16 1 0.000449477 -0.001608464 -0.000248084 17 6 -0.003080982 0.002012242 -0.005166555 18 1 -0.000637980 -0.000310605 0.001806213 19 1 -0.000044818 0.001223256 0.000506850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006193613 RMS 0.002335442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006952103 RMS 0.001485592 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.04D-03 DEPred=-8.23D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D+00 8.5574D-01 Trust test= 1.27D+00 RLast= 2.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00922 0.01275 0.01529 0.01680 Eigenvalues --- 0.01733 0.01788 0.01992 0.02061 0.02078 Eigenvalues --- 0.02194 0.02309 0.02458 0.02846 0.03396 Eigenvalues --- 0.04821 0.05478 0.06863 0.09054 0.14499 Eigenvalues --- 0.15475 0.15997 0.16000 0.16010 0.16016 Eigenvalues --- 0.16348 0.17297 0.21537 0.22000 0.22820 Eigenvalues --- 0.24083 0.33557 0.34038 0.34353 0.34808 Eigenvalues --- 0.34817 0.34962 0.34967 0.35127 0.36087 Eigenvalues --- 0.36234 0.37116 0.38854 0.52086 0.53168 Eigenvalues --- 0.55151 0.61493 1.11984 1.177711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.32656171D-04 EMin= 4.94231116D-03 Quartic linear search produced a step of 0.57451. Iteration 1 RMS(Cart)= 0.04340300 RMS(Int)= 0.00287165 Iteration 2 RMS(Cart)= 0.00227304 RMS(Int)= 0.00082607 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00082607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082607 Iteration 1 RMS(Cart)= 0.00013515 RMS(Int)= 0.00004779 Iteration 2 RMS(Cart)= 0.00003991 RMS(Int)= 0.00005253 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005552 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00005652 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00005683 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68064 0.00695 -0.00223 0.00417 0.00193 2.68257 R2 2.68188 0.00431 -0.00502 0.00026 -0.00351 2.67837 R3 4.56088 0.00459 0.00000 0.00000 0.00000 4.56088 R4 4.82856 0.00030 -0.00297 -0.04894 -0.05348 4.77508 R5 4.62151 0.00536 0.00000 0.00000 0.00000 4.62151 R6 4.76587 0.00053 -0.03128 -0.06926 -0.10102 4.66485 R7 5.41934 -0.00009 0.01430 -0.04557 -0.03148 5.38786 R8 2.76297 -0.00019 0.00164 0.00036 0.00198 2.76495 R9 2.55660 -0.00066 -0.00011 -0.00127 -0.00130 2.55529 R10 2.05948 -0.00002 -0.00034 -0.00018 -0.00052 2.05896 R11 2.76767 0.00322 -0.00217 0.01391 0.01163 2.77930 R12 2.58037 -0.00143 -0.00115 -0.00352 -0.00429 2.57608 R13 2.76259 -0.00018 0.00311 0.00065 0.00369 2.76628 R14 2.58540 -0.00244 -0.00048 -0.00574 -0.00660 2.57880 R15 2.55701 -0.00078 -0.00038 -0.00156 -0.00192 2.55509 R16 2.06048 -0.00020 -0.00008 -0.00065 -0.00073 2.05975 R17 2.74181 0.00101 -0.00030 0.00338 0.00319 2.74500 R18 2.05892 0.00004 0.00029 0.00015 0.00044 2.05936 R19 2.05892 -0.00004 0.00013 -0.00003 0.00010 2.05902 R20 2.06220 -0.00236 -0.00680 -0.00880 -0.01584 2.04635 R21 2.04012 0.00167 0.00049 0.00619 0.00668 2.04680 R22 2.05474 -0.00167 -0.00314 -0.00249 -0.00563 2.04911 R23 2.04238 0.00132 0.00026 0.00429 0.00455 2.04693 A1 2.24035 0.00256 0.01375 0.02022 0.03213 2.27248 A2 2.34389 0.00092 -0.01639 0.02124 0.00416 2.34805 A3 2.38036 -0.00006 0.04156 -0.01220 0.02956 2.40993 A4 1.60173 -0.00357 -0.06052 -0.03699 -0.09882 1.50291 A5 0.86806 -0.00050 -0.00048 0.01606 0.01507 0.88313 A6 2.12092 -0.00019 0.00021 -0.00098 -0.00083 2.12009 A7 2.04311 -0.00013 0.00094 -0.00129 -0.00032 2.04279 A8 2.11907 0.00032 -0.00115 0.00230 0.00118 2.12025 A9 2.05778 -0.00031 0.00080 -0.00131 -0.00067 2.05711 A10 2.11630 0.00043 0.00044 0.00114 0.00193 2.11823 A11 2.09643 -0.00010 0.00074 -0.00042 -0.00001 2.09642 A12 2.05478 -0.00006 -0.00138 -0.00021 -0.00135 2.05343 A13 2.10082 -0.00043 0.00418 -0.00142 0.00176 2.10258 A14 2.11502 0.00052 -0.00186 0.00123 0.00004 2.11506 A15 2.12204 -0.00029 0.00068 -0.00155 -0.00105 2.12098 A16 2.04198 0.00002 0.00120 -0.00030 0.00099 2.04297 A17 2.11908 0.00028 -0.00188 0.00187 0.00008 2.11917 A18 2.10550 0.00044 0.00002 0.00196 0.00197 2.10747 A19 2.12377 -0.00020 -0.00050 -0.00060 -0.00110 2.12267 A20 2.05390 -0.00024 0.00050 -0.00136 -0.00086 2.05304 A21 2.10487 0.00041 -0.00037 0.00203 0.00171 2.10658 A22 2.12452 -0.00021 -0.00012 -0.00074 -0.00089 2.12363 A23 2.05377 -0.00021 0.00050 -0.00128 -0.00081 2.05297 A24 2.15957 -0.00012 0.00394 0.00314 0.00680 2.16637 A25 2.12648 0.00003 -0.00030 -0.00368 -0.00369 2.12279 A26 1.95687 -0.00003 0.00115 -0.00481 -0.00374 1.95313 A27 1.22415 0.00221 0.00161 0.02197 0.02450 1.24865 A28 1.64511 0.00423 0.02561 0.04334 0.06405 1.70915 A29 2.17320 -0.00095 -0.00092 0.00069 -0.00109 2.17210 A30 2.12394 0.00037 0.00479 -0.00006 0.00486 2.12880 A31 1.95396 0.00054 0.00148 -0.00326 -0.00159 1.95236 A32 1.28204 0.00253 0.01411 0.03103 0.04569 1.32773 D1 -0.05158 0.00028 0.06552 -0.00043 0.06397 0.01239 D2 -2.14503 0.00108 -0.00317 0.01592 0.01303 -2.13199 D3 0.08701 -0.00173 0.04585 -0.06990 -0.02353 0.06349 D4 -2.68540 0.00103 0.06628 0.01105 0.07483 -2.61057 D5 2.11092 -0.00068 0.00327 -0.02039 -0.01697 2.09395 D6 -0.00830 0.00008 0.00731 0.00182 0.00909 0.00079 D7 -2.97965 -0.00003 -0.00515 0.00580 0.00056 -2.97909 D8 -3.13617 0.00003 0.00748 -0.00057 0.00693 -3.12924 D9 0.17567 -0.00009 -0.00498 0.00342 -0.00160 0.17407 D10 0.02068 -0.00007 -0.00116 -0.00050 -0.00162 0.01906 D11 -3.12863 0.00000 0.00069 0.00065 0.00137 -3.12726 D12 -3.13524 -0.00002 -0.00133 0.00196 0.00063 -3.13461 D13 -0.00136 0.00005 0.00053 0.00311 0.00361 0.00225 D14 -0.01722 -0.00004 -0.00916 -0.00313 -0.01229 -0.02952 D15 -2.99121 -0.00032 -0.01491 -0.00059 -0.01524 -3.00645 D16 2.95614 0.00013 0.00313 -0.00691 -0.00368 2.95247 D17 -0.01785 -0.00015 -0.00263 -0.00437 -0.00663 -0.02447 D18 -2.77903 -0.00032 -0.02008 -0.00340 -0.02291 -2.80194 D19 0.07109 -0.00042 0.00239 -0.01561 -0.01327 0.05782 D20 0.53653 -0.00042 -0.03282 0.00075 -0.03157 0.50496 D21 -2.89654 -0.00052 -0.01035 -0.01146 -0.02193 -2.91847 D22 0.03186 -0.00002 0.00534 0.00336 0.00877 0.04063 D23 -3.12364 -0.00004 0.00515 0.00540 0.01068 -3.11296 D24 3.00441 0.00017 0.01179 0.00053 0.01192 3.01633 D25 -0.15109 0.00015 0.01160 0.00258 0.01382 -0.13727 D26 -0.57549 0.00020 0.01922 -0.00847 0.01068 -0.56481 D27 2.89112 0.00069 0.00113 0.01343 0.01387 2.90500 D28 2.73957 -0.00004 0.01318 -0.00570 0.00775 2.74732 D29 -0.07700 0.00045 -0.00491 0.01621 0.01094 -0.06606 D30 -0.02062 0.00003 0.00085 -0.00214 -0.00139 -0.02201 D31 3.12550 -0.00001 -0.00202 0.00070 -0.00134 3.12416 D32 3.13549 0.00005 0.00103 -0.00426 -0.00338 3.13211 D33 -0.00157 0.00001 -0.00185 -0.00142 -0.00334 -0.00491 D34 -0.00627 0.00001 -0.00311 0.00063 -0.00246 -0.00873 D35 -3.14046 -0.00006 -0.00488 -0.00048 -0.00533 3.13740 D36 3.13097 0.00005 -0.00035 -0.00210 -0.00250 3.12847 D37 -0.00322 -0.00002 -0.00212 -0.00321 -0.00537 -0.00858 D38 1.47739 0.00159 -0.01791 0.01680 -0.00042 1.47696 D39 1.78300 0.00017 -0.05184 -0.00646 -0.06150 1.72149 D40 -1.96140 0.00116 -0.00171 -0.00321 -0.00356 -1.96496 D41 -1.65579 -0.00027 -0.03564 -0.02647 -0.06464 -1.72043 D42 -1.43049 -0.00101 0.02537 -0.00941 0.01515 -1.41534 D43 1.97789 -0.00092 0.00419 0.00137 0.00541 1.98329 Item Value Threshold Converged? Maximum Force 0.006952 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.300451 0.001800 NO RMS Displacement 0.043212 0.001200 NO Predicted change in Energy=-5.850613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.868943 0.802754 1.364424 2 8 0 0.145749 0.370397 2.506875 3 8 0 2.252760 1.062498 1.201902 4 6 0 -2.753445 2.005516 0.479060 5 6 0 -1.433678 1.586670 0.006202 6 6 0 -1.234270 0.162661 -0.302849 7 6 0 -2.360698 -0.745198 -0.079676 8 6 0 -3.559966 -0.291595 0.349466 9 6 0 -3.763050 1.118911 0.630984 10 1 0 -2.889797 3.065187 0.692696 11 1 0 -2.193715 -1.802401 -0.285784 12 1 0 -4.404241 -0.963828 0.500781 13 1 0 -4.750845 1.429289 0.970281 14 6 0 0.010437 -0.314264 -0.595243 15 1 0 0.777136 0.258889 -1.101509 16 1 0 0.222028 -1.376370 -0.612891 17 6 0 -0.368454 2.436979 0.030591 18 1 0 0.531365 2.310151 -0.561047 19 1 0 -0.440174 3.434371 0.446960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419555 0.000000 3 O 1.417332 2.573219 0.000000 4 C 3.918188 3.897560 5.145277 0.000000 5 C 2.785921 3.198012 3.910791 1.463150 0.000000 6 C 2.759170 3.137221 3.902994 2.513043 1.470741 7 C 3.861627 3.770554 5.118028 2.834231 2.510847 8 C 4.673646 4.338775 6.028930 2.438030 2.857763 9 C 4.700345 4.399767 6.043103 1.352203 2.456649 10 H 4.438237 4.446086 5.542197 1.089557 2.185764 11 H 4.346250 4.241826 5.494725 3.924094 3.485501 12 H 5.627891 5.148493 6.993799 3.397441 3.946377 13 H 5.668325 5.240134 7.017027 2.136105 3.458007 14 C 2.413515 3.179656 3.186412 3.764910 2.461861 15 H 2.526864 3.664904 2.851133 4.244279 2.806729 16 H 3.012782 3.576305 3.655876 4.634970 3.450253 17 C 2.445600 3.266061 3.183070 2.464845 1.363203 18 H 2.468531 3.650137 2.761853 3.458988 2.169468 19 H 3.079113 3.738247 3.667099 2.719168 2.143669 6 7 8 9 10 6 C 0.000000 7 C 1.463850 0.000000 8 C 2.457789 1.352095 0.000000 9 C 2.860277 2.438551 1.452591 0.000000 10 H 3.486622 3.923715 3.440191 2.134096 0.000000 11 H 2.186846 1.089973 2.133711 3.440544 5.013518 12 H 3.458831 2.135601 1.089768 2.183090 4.308518 13 H 3.948608 3.397588 2.182898 1.089585 2.493334 14 C 1.364642 2.464508 3.693341 4.218629 4.635821 15 H 2.166304 3.449397 4.606389 4.935024 4.953875 16 H 2.141389 2.711673 4.050475 4.863589 5.578121 17 C 2.456286 3.755989 4.211003 3.690671 2.681454 18 H 2.792104 4.234490 4.933265 4.613240 3.721061 19 H 3.449186 4.629747 4.860599 4.054223 2.489445 11 12 13 14 15 11 H 0.000000 12 H 2.491648 0.000000 13 H 4.308182 2.463245 0.000000 14 C 2.677425 4.594843 5.306661 0.000000 15 H 3.706789 5.559590 6.018366 1.082884 0.000000 16 H 2.474736 4.776276 5.925169 1.083121 1.794705 17 C 4.626448 5.298504 4.593888 2.846852 2.708894 18 H 4.941145 6.017194 5.569796 2.675835 2.135458 19 H 5.570961 5.921223 4.782897 3.916823 3.736748 16 17 18 19 16 H 0.000000 17 C 3.912080 0.000000 18 H 3.699840 1.084341 0.000000 19 H 4.970415 1.083188 1.795505 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 16 0 1.811531 0.023670 -0.388681 2 8 0 1.306994 0.197349 -1.704134 3 8 0 3.148352 -0.057392 0.075181 4 6 0 -1.813622 -1.415499 -0.015510 5 6 0 -0.654279 -0.789748 0.621017 6 6 0 -0.630873 0.677749 0.715792 7 6 0 -1.753205 1.414245 0.132010 8 6 0 -2.801277 0.773983 -0.433475 9 6 0 -2.834930 -0.676474 -0.504616 10 1 0 -1.822640 -2.503756 -0.067948 11 1 0 -1.712567 2.502248 0.183399 12 1 0 -3.645126 1.320337 -0.854201 13 1 0 -3.705885 -1.139555 -0.967424 14 6 0 0.487779 1.325132 1.153698 15 1 0 1.175726 0.921490 1.886118 16 1 0 0.610172 2.394237 1.030474 17 6 0 0.454663 -1.513795 0.944012 18 1 0 1.201995 -1.202361 1.665330 19 1 0 0.545518 -2.564571 0.697209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9660266 0.7081611 0.6619883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7715405944 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009002 0.002761 -0.003289 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.339600473569E-02 A.U. after 17 cycles NFock= 16 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 16 0.001648579 -0.002159568 0.007910987 2 8 -0.001202394 -0.000709055 0.003215300 3 8 0.005013007 0.001039699 -0.001752972 4 6 -0.000059439 -0.001011198 -0.000084478 5 6 0.000482749 0.000782932 0.000001168 6 6 -0.001124906 -0.001424451 0.000403872 7 6 0.000295782 0.000946335 0.000243433 8 6 0.000230176 -0.000009580 -0.000082237 9 6 0.000427159 0.000218312 -0.000163161 10 1 0.000224861 0.000130046 -0.000035249 11 1 0.000225359 0.000138525 -0.000155953 12 1 -0.000041640 0.000166344 0.000043770 13 1 -0.000014077 -0.000123418 0.000015242 14 6 -0.004573687 -0.002384552 -0.006569723 15 1 0.001891119 0.000785723 0.001360953 16 1 0.000221909 -0.000388358 0.000200119 17 6 -0.004036356 0.003243664 -0.004653436 18 1 0.000459742 0.000895513 -0.000298366 19 1 -0.000067945 -0.000136913 0.000400733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910987 RMS 0.002070037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004819433 RMS 0.001108569 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -6.37D-04 DEPred=-5.85D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1180D-01 Trust test= 1.09D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00954 0.01275 0.01526 0.01682 Eigenvalues --- 0.01749 0.01803 0.01992 0.02059 0.02078 Eigenvalues --- 0.02194 0.02310 0.02455 0.02720 0.03213 Eigenvalues --- 0.04619 0.05436 0.06684 0.09091 0.14228 Eigenvalues --- 0.15502 0.15933 0.16000 0.16001 0.16011 Eigenvalues --- 0.16177 0.16964 0.21568 0.22000 0.22822 Eigenvalues --- 0.24114 0.33622 0.34044 0.34540 0.34803 Eigenvalues --- 0.34817 0.34966 0.34979 0.35581 0.36133 Eigenvalues --- 0.36279 0.37504 0.39131 0.52103 0.53182 Eigenvalues --- 0.55178 0.61162 1.10140 1.169331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59870679D-04 EMin= 4.94455096D-03 Quartic linear search produced a step of 0.11981. Iteration 1 RMS(Cart)= 0.00679144 RMS(Int)= 0.00012824 Iteration 2 RMS(Cart)= 0.00012333 RMS(Int)= 0.00010249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010249 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 0.00342 0.00023 0.00377 0.00400 2.68657 R2 2.67837 0.00476 -0.00042 0.00501 0.00474 2.68311 R3 4.56088 0.00482 0.00000 0.00000 0.00000 4.56088 R4 4.77508 0.00140 -0.00641 -0.01231 -0.01878 4.75630 R5 4.62151 0.00478 0.00000 0.00000 0.00000 4.62151 R6 4.66485 0.00196 -0.01210 0.00036 -0.01179 4.65306 R7 5.38786 0.00005 -0.00377 -0.02860 -0.03250 5.35536 R8 2.76495 -0.00065 0.00024 -0.00138 -0.00115 2.76381 R9 2.55529 -0.00054 -0.00016 -0.00106 -0.00121 2.55408 R10 2.05896 0.00009 -0.00006 0.00024 0.00018 2.05914 R11 2.77930 0.00006 0.00139 0.00033 0.00169 2.78099 R12 2.57608 -0.00059 -0.00051 -0.00246 -0.00293 2.57315 R13 2.76628 -0.00117 0.00044 -0.00271 -0.00227 2.76400 R14 2.57880 -0.00011 -0.00079 -0.00218 -0.00303 2.57577 R15 2.55509 -0.00032 -0.00023 -0.00070 -0.00093 2.55416 R16 2.05975 -0.00007 -0.00009 -0.00024 -0.00033 2.05942 R17 2.74500 -0.00034 0.00038 -0.00081 -0.00042 2.74458 R18 2.05936 -0.00006 0.00005 -0.00011 -0.00005 2.05931 R19 2.05902 -0.00002 0.00001 0.00000 0.00001 2.05903 R20 2.04635 0.00114 -0.00190 0.00018 -0.00174 2.04461 R21 2.04680 0.00042 0.00080 0.00237 0.00317 2.04997 R22 2.04911 0.00010 -0.00068 -0.00172 -0.00239 2.04672 R23 2.04693 0.00003 0.00055 0.00123 0.00177 2.04870 A1 2.27248 0.00085 0.00385 -0.00002 0.00327 2.27575 A2 2.34805 0.00109 0.00050 0.01802 0.01842 2.36647 A3 2.40993 0.00040 0.00354 -0.01057 -0.00725 2.40268 A4 1.50291 -0.00127 -0.01184 -0.00013 -0.01222 1.49069 A5 0.88313 -0.00100 0.00181 0.00183 0.00359 0.88672 A6 2.12009 0.00019 -0.00010 0.00079 0.00068 2.12077 A7 2.04279 -0.00035 -0.00004 -0.00186 -0.00189 2.04089 A8 2.12025 0.00016 0.00014 0.00106 0.00120 2.12145 A9 2.05711 -0.00030 -0.00008 -0.00123 -0.00132 2.05580 A10 2.11823 -0.00008 0.00023 -0.00037 -0.00011 2.11812 A11 2.09642 0.00041 0.00000 0.00113 0.00110 2.09752 A12 2.05343 0.00016 -0.00016 0.00074 0.00061 2.05404 A13 2.10258 -0.00039 0.00021 -0.00262 -0.00253 2.10005 A14 2.11506 0.00026 0.00000 0.00170 0.00180 2.11686 A15 2.12098 0.00009 -0.00013 0.00024 0.00010 2.12108 A16 2.04297 -0.00034 0.00012 -0.00173 -0.00160 2.04137 A17 2.11917 0.00024 0.00001 0.00146 0.00148 2.12064 A18 2.10747 -0.00011 0.00024 -0.00040 -0.00017 2.10730 A19 2.12267 0.00022 -0.00013 0.00133 0.00120 2.12387 A20 2.05304 -0.00011 -0.00010 -0.00093 -0.00103 2.05201 A21 2.10658 -0.00004 0.00021 -0.00012 0.00009 2.10668 A22 2.12363 0.00014 -0.00011 0.00090 0.00079 2.12442 A23 2.05297 -0.00011 -0.00010 -0.00079 -0.00089 2.05208 A24 2.16637 -0.00016 0.00082 0.00736 0.00809 2.17446 A25 2.12279 -0.00003 -0.00044 -0.00002 -0.00047 2.12231 A26 1.95313 0.00028 -0.00045 -0.00225 -0.00277 1.95036 A27 1.24865 0.00168 0.00294 0.00547 0.00847 1.25713 A28 1.70915 0.00288 0.00767 0.00823 0.01556 1.72472 A29 2.17210 -0.00042 -0.00013 0.00731 0.00711 2.17921 A30 2.12880 -0.00008 0.00058 -0.00183 -0.00132 2.12748 A31 1.95236 0.00055 -0.00019 -0.00101 -0.00127 1.95110 A32 1.32773 0.00149 0.00547 0.00001 0.00555 1.33328 D1 0.01239 0.00071 0.00766 -0.01586 -0.00834 0.00405 D2 -2.13199 0.00114 0.00156 0.00440 0.00594 -2.12605 D3 0.06349 -0.00105 -0.00282 -0.03664 -0.03926 0.02423 D4 -2.61057 -0.00109 0.00897 -0.01458 -0.00587 -2.61644 D5 2.09395 -0.00036 -0.00203 -0.00349 -0.00556 2.08839 D6 0.00079 -0.00001 0.00109 -0.00311 -0.00203 -0.00124 D7 -2.97909 -0.00030 0.00007 0.00006 0.00014 -2.97896 D8 -3.12924 0.00004 0.00083 -0.00239 -0.00156 -3.13080 D9 0.17407 -0.00026 -0.00019 0.00079 0.00060 0.17467 D10 0.01906 -0.00008 -0.00019 0.00117 0.00099 0.02005 D11 -3.12726 -0.00001 0.00016 0.00081 0.00098 -3.12628 D12 -3.13461 -0.00013 0.00007 0.00039 0.00047 -3.13414 D13 0.00225 -0.00006 0.00043 0.00004 0.00047 0.00272 D14 -0.02952 0.00011 -0.00147 0.00296 0.00148 -0.02804 D15 -3.00645 -0.00017 -0.00183 0.00393 0.00212 -3.00433 D16 2.95247 0.00036 -0.00044 -0.00031 -0.00077 2.95170 D17 -0.02447 0.00008 -0.00079 0.00065 -0.00013 -0.02460 D18 -2.80194 -0.00033 -0.00274 -0.01032 -0.01303 -2.81497 D19 0.05782 -0.00003 -0.00159 0.01015 0.00855 0.06637 D20 0.50496 -0.00057 -0.00378 -0.00686 -0.01060 0.49437 D21 -2.91847 -0.00027 -0.00263 0.01361 0.01099 -2.90748 D22 0.04063 -0.00014 0.00105 -0.00102 0.00005 0.04068 D23 -3.11296 -0.00014 0.00128 -0.00337 -0.00207 -3.11504 D24 3.01633 0.00007 0.00143 -0.00242 -0.00103 3.01530 D25 -0.13727 0.00007 0.00166 -0.00477 -0.00315 -0.14042 D26 -0.56481 0.00101 0.00128 0.01272 0.01395 -0.55086 D27 2.90500 0.00064 0.00166 -0.00670 -0.00515 2.89985 D28 2.74732 0.00074 0.00093 0.01383 0.01475 2.76207 D29 -0.06606 0.00037 0.00131 -0.00559 -0.00435 -0.07041 D30 -0.02201 0.00007 -0.00017 -0.00095 -0.00113 -0.02313 D31 3.12416 0.00004 -0.00016 -0.00129 -0.00146 3.12270 D32 3.13211 0.00007 -0.00041 0.00153 0.00111 3.13322 D33 -0.00491 0.00004 -0.00040 0.00119 0.00078 -0.00413 D34 -0.00873 0.00004 -0.00029 0.00092 0.00063 -0.00810 D35 3.13740 -0.00002 -0.00064 0.00126 0.00063 3.13803 D36 3.12847 0.00007 -0.00030 0.00126 0.00095 3.12942 D37 -0.00858 0.00001 -0.00064 0.00160 0.00095 -0.00763 D38 1.47696 0.00057 -0.00005 -0.00802 -0.00802 1.46894 D39 1.72149 0.00036 -0.00737 -0.00491 -0.01262 1.70887 D40 -1.96496 0.00087 -0.00043 0.00992 0.00959 -1.95537 D41 -1.72043 0.00066 -0.00774 0.01303 0.00500 -1.71543 D42 -1.41534 -0.00076 0.00182 0.00609 0.00786 -1.40748 D43 1.98329 -0.00096 0.00065 -0.01230 -0.01167 1.97162 Item Value Threshold Converged? Maximum Force 0.005273 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.042011 0.001800 NO RMS Displacement 0.006798 0.001200 NO Predicted change in Energy=-8.697760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.865248 0.798562 1.362177 2 8 0 0.141858 0.392628 2.516765 3 8 0 2.248725 1.067961 1.190807 4 6 0 -2.751393 2.003452 0.480054 5 6 0 -1.433440 1.585416 0.003312 6 6 0 -1.236259 0.160409 -0.306825 7 6 0 -2.362046 -0.746039 -0.082564 8 6 0 -3.559933 -0.292118 0.348551 9 6 0 -3.761056 1.117967 0.632426 10 1 0 -2.885029 3.063180 0.695593 11 1 0 -2.195131 -1.802441 -0.291892 12 1 0 -4.405479 -0.962702 0.499887 13 1 0 -4.748233 1.427934 0.973909 14 6 0 0.007305 -0.314407 -0.600039 15 1 0 0.782016 0.256691 -1.094319 16 1 0 0.220983 -1.377860 -0.614035 17 6 0 -0.369097 2.434349 0.027429 18 1 0 0.535925 2.309143 -0.554219 19 1 0 -0.438877 3.428492 0.454207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421671 0.000000 3 O 1.419843 2.579367 0.000000 4 C 3.912798 3.887652 5.136292 0.000000 5 C 2.783814 3.197148 3.903364 1.462544 0.000000 6 C 2.758466 3.150522 3.900214 2.512293 1.471636 7 C 3.858561 3.784522 5.115788 2.833343 2.511049 8 C 4.668966 4.344339 6.024925 2.437349 2.857673 9 C 4.694385 4.394268 6.035873 1.351562 2.456031 10 H 4.431411 4.428381 5.530061 1.089651 2.184067 11 H 4.343624 4.262440 5.494130 3.923027 3.484952 12 H 5.623713 5.155869 6.991380 3.396242 3.946201 13 H 5.661980 5.231180 7.009568 2.135997 3.457558 14 C 2.413515 3.198823 3.184656 3.761580 2.459493 15 H 2.516928 3.669906 2.833937 4.244385 2.806876 16 H 3.009535 3.597610 3.653934 4.633068 3.449528 17 C 2.445600 3.259830 3.173871 2.462900 1.361652 18 H 2.462292 3.641327 2.742141 3.459715 2.170949 19 H 3.072732 3.715894 3.652108 2.716456 2.142286 6 7 8 9 10 6 C 0.000000 7 C 1.462647 0.000000 8 C 2.456371 1.351606 0.000000 9 C 2.858970 2.437818 1.452369 0.000000 10 H 3.485594 3.922906 3.440052 2.134307 0.000000 11 H 2.184590 1.089799 2.133993 3.440242 5.012519 12 H 3.457762 2.135839 1.089740 2.182207 4.307875 13 H 3.947260 3.396495 2.182133 1.089590 2.494598 14 C 1.363039 2.463313 3.691275 4.215591 4.631668 15 H 2.168606 3.451701 4.608209 4.935884 4.952513 16 H 2.141075 2.711771 4.049782 4.862043 5.575417 17 C 2.456522 3.754839 4.209296 3.688397 2.678020 18 H 2.796229 4.237314 4.935342 4.614225 3.719345 19 H 3.448964 4.627463 4.857478 4.050575 2.485031 11 12 13 14 15 11 H 0.000000 12 H 2.493534 0.000000 13 H 4.307656 2.461161 0.000000 14 C 2.675803 4.593777 5.303603 0.000000 15 H 3.707737 5.562240 6.019388 1.081962 0.000000 16 H 2.474197 4.776749 5.923441 1.084799 1.793652 17 C 4.624581 5.296749 4.591898 2.844477 2.706579 18 H 4.942934 6.019433 5.570819 2.676668 2.136546 19 H 5.568100 5.917651 4.779421 3.914052 3.734814 16 17 18 19 16 H 0.000000 17 C 3.910576 0.000000 18 H 3.700913 1.083076 0.000000 19 H 4.967653 1.084126 1.794465 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 16 0 1.808428 0.026992 -0.390768 2 8 0 1.307011 0.155901 -1.714820 3 8 0 3.144322 -0.054143 0.083319 4 6 0 -1.807481 -1.415881 0.000779 5 6 0 -0.651304 -0.780776 0.632389 6 6 0 -0.632899 0.688709 0.709774 7 6 0 -1.755978 1.414599 0.117224 8 6 0 -2.801534 0.765199 -0.441283 9 6 0 -2.830312 -0.685824 -0.496770 10 1 0 -1.811569 -2.504771 -0.039754 11 1 0 -1.717889 2.502946 0.158614 12 1 0 -3.647747 1.303156 -0.867966 13 1 0 -3.699749 -1.155903 -0.955368 14 6 0 0.483793 1.341263 1.139948 15 1 0 1.183068 0.948715 1.866283 16 1 0 0.606889 2.409968 1.000288 17 6 0 0.458118 -1.497602 0.963202 18 1 0 1.212644 -1.178753 1.671780 19 1 0 0.554425 -2.549428 0.718835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9633719 0.7087517 0.6633091 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8203567574 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006948 -0.000066 -0.000648 Ang= 0.80 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) = 0.328163485096E-02 A.U. after 16 cycles NFock= 15 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 16 0.003104415 -0.001885524 0.010119891 2 8 0.000202918 -0.000239263 0.001251375 3 8 0.002563423 0.000350499 -0.001194023 4 6 -0.000171005 -0.000178382 -0.000124612 5 6 0.000044705 -0.000298265 -0.000288027 6 6 -0.001030829 0.000023547 0.000193962 7 6 0.000081087 0.000280813 -0.000079121 8 6 -0.000248997 -0.000204239 0.000023331 9 6 -0.000131006 0.000138494 0.000010816 10 1 0.000032725 0.000156294 0.000015666 11 1 0.000073974 -0.000073967 -0.000093927 12 1 -0.000001127 0.000046424 0.000052934 13 1 -0.000029188 -0.000034544 0.000061233 14 6 -0.003238038 -0.004597170 -0.005930092 15 1 0.001694108 0.001128122 0.000616400 16 1 -0.000089629 0.000178357 -0.000171779 17 6 -0.003200080 0.004482319 -0.003072612 18 1 0.000550904 0.000876877 -0.001161042 19 1 -0.000208359 -0.000150392 -0.000230372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119891 RMS 0.002055023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459047 RMS 0.001011541 Search for a local minimum. Step number 12 out of a maximum of 108 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 9 10 11 12 DE= -1.14D-04 DEPred=-8.70D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 5.0454D+00 2.3092D-01 Trust test= 1.31D+00 RLast= 7.70D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00530 0.00892 0.01269 0.01530 0.01680 Eigenvalues --- 0.01749 0.01817 0.01994 0.02070 0.02091 Eigenvalues --- 0.02186 0.02231 0.02416 0.02542 0.03482 Eigenvalues --- 0.04387 0.05405 0.05925 0.09014 0.13481 Eigenvalues --- 0.15564 0.15999 0.16000 0.16008 0.16050 Eigenvalues --- 0.16267 0.16887 0.21476 0.21999 0.22769 Eigenvalues --- 0.24104 0.33616 0.34010 0.34242 0.34806 Eigenvalues --- 0.34822 0.34966 0.34975 0.35978 0.36122 Eigenvalues --- 0.36504 0.38279 0.39085 0.52117 0.53177 Eigenvalues --- 0.55216 0.64662 0.96289 1.182401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.11163182D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45652 -0.45652 Iteration 1 RMS(Cart)= 0.01307660 RMS(Int)= 0.00020814 Iteration 2 RMS(Cart)= 0.00018368 RMS(Int)= 0.00006280 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006280 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68657 0.00098 0.00183 0.00218 0.00400 2.69057 R2 2.68311 0.00232 0.00217 0.00418 0.00644 2.68955 R3 4.56088 0.00546 0.00000 0.00000 0.00000 4.56088 R4 4.75630 0.00153 -0.00857 -0.00211 -0.01069 4.74561 R5 4.62151 0.00526 0.00000 0.00000 0.00000 4.62151 R6 4.65306 0.00204 -0.00538 0.00869 0.00330 4.65636 R7 5.35536 -0.00009 -0.01483 -0.02348 -0.03841 5.31695 R8 2.76381 0.00025 -0.00052 0.00099 0.00046 2.76427 R9 2.55408 0.00014 -0.00055 0.00022 -0.00032 2.55376 R10 2.05914 0.00015 0.00008 0.00057 0.00065 2.05979 R11 2.78099 0.00027 0.00077 0.00044 0.00119 2.78218 R12 2.57315 0.00074 -0.00134 0.00061 -0.00071 2.57244 R13 2.76400 -0.00005 -0.00104 -0.00020 -0.00124 2.76276 R14 2.57577 0.00105 -0.00138 0.00069 -0.00073 2.57504 R15 2.55416 0.00022 -0.00042 0.00041 -0.00001 2.55416 R16 2.05942 0.00010 -0.00015 0.00028 0.00013 2.05956 R17 2.74458 0.00011 -0.00019 0.00058 0.00040 2.74498 R18 2.05931 -0.00002 -0.00002 -0.00002 -0.00004 2.05927 R19 2.05903 0.00004 0.00000 0.00016 0.00017 2.05919 R20 2.04461 0.00160 -0.00080 0.00351 0.00271 2.04732 R21 2.04997 -0.00019 0.00145 0.00040 0.00185 2.05182 R22 2.04672 0.00069 -0.00109 0.00042 -0.00066 2.04605 R23 2.04870 -0.00022 0.00081 0.00001 0.00082 2.04952 A1 2.27575 0.00031 0.00149 0.00128 0.00251 2.27826 A2 2.36647 0.00080 0.00841 0.00989 0.01810 2.38457 A3 2.40268 0.00054 -0.00331 0.01866 0.01508 2.41776 A4 1.49069 -0.00066 -0.00558 -0.02564 -0.03125 1.45944 A5 0.88672 -0.00074 0.00164 0.00087 0.00236 0.88908 A6 2.12077 0.00017 0.00031 0.00079 0.00109 2.12186 A7 2.04089 -0.00014 -0.00086 -0.00096 -0.00182 2.03907 A8 2.12145 -0.00003 0.00055 0.00019 0.00075 2.12220 A9 2.05580 -0.00021 -0.00060 -0.00111 -0.00171 2.05409 A10 2.11812 -0.00013 -0.00005 0.00036 0.00035 2.11847 A11 2.09752 0.00039 0.00050 0.00112 0.00158 2.09910 A12 2.05404 0.00006 0.00028 0.00060 0.00090 2.05494 A13 2.10005 -0.00005 -0.00116 -0.00254 -0.00379 2.09626 A14 2.11686 0.00004 0.00082 0.00223 0.00312 2.11998 A15 2.12108 0.00014 0.00004 0.00044 0.00046 2.12154 A16 2.04137 -0.00015 -0.00073 -0.00090 -0.00162 2.03975 A17 2.12064 0.00001 0.00067 0.00047 0.00115 2.12179 A18 2.10730 -0.00010 -0.00008 -0.00049 -0.00057 2.10673 A19 2.12387 0.00010 0.00055 0.00079 0.00134 2.12521 A20 2.05201 0.00000 -0.00047 -0.00030 -0.00077 2.05124 A21 2.10668 -0.00004 0.00004 -0.00013 -0.00008 2.10660 A22 2.12442 0.00006 0.00036 0.00046 0.00082 2.12524 A23 2.05208 -0.00002 -0.00040 -0.00034 -0.00074 2.05134 A24 2.17446 -0.00079 0.00369 -0.00072 0.00289 2.17736 A25 2.12231 0.00022 -0.00021 -0.00078 -0.00098 2.12134 A26 1.95036 0.00053 -0.00126 -0.00129 -0.00256 1.94780 A27 1.25713 0.00191 0.00387 0.00073 0.00459 1.26172 A28 1.72472 0.00248 0.00711 0.00974 0.01668 1.74139 A29 2.17921 -0.00075 0.00325 0.00010 0.00328 2.18249 A30 2.12748 0.00008 -0.00060 -0.00312 -0.00375 2.12373 A31 1.95110 0.00058 -0.00058 -0.00062 -0.00122 1.94988 A32 1.33328 0.00164 0.00253 -0.00396 -0.00142 1.33186 D1 0.00405 0.00086 -0.00381 0.02716 0.02343 0.02748 D2 -2.12605 0.00084 0.00271 0.00240 0.00497 -2.12108 D3 0.02423 -0.00079 -0.01792 -0.01079 -0.02874 -0.00451 D4 -2.61644 -0.00109 -0.00268 0.00674 0.00400 -2.61244 D5 2.08839 -0.00035 -0.00254 -0.00130 -0.00382 2.08457 D6 -0.00124 0.00007 -0.00092 0.00190 0.00098 -0.00026 D7 -2.97896 -0.00032 0.00006 -0.00073 -0.00066 -2.97962 D8 -3.13080 0.00008 -0.00071 0.00065 -0.00006 -3.13085 D9 0.17467 -0.00031 0.00028 -0.00197 -0.00169 0.17298 D10 0.02005 -0.00013 0.00045 -0.00243 -0.00198 0.01807 D11 -3.12628 -0.00006 0.00045 -0.00198 -0.00153 -3.12781 D12 -3.13414 -0.00015 0.00022 -0.00114 -0.00091 -3.13505 D13 0.00272 -0.00007 0.00021 -0.00068 -0.00047 0.00226 D14 -0.02804 0.00009 0.00068 0.00056 0.00123 -0.02681 D15 -3.00433 -0.00021 0.00097 -0.00161 -0.00065 -3.00498 D16 2.95170 0.00042 -0.00035 0.00309 0.00273 2.95443 D17 -0.02460 0.00013 -0.00006 0.00091 0.00085 -0.02375 D18 -2.81497 0.00008 -0.00595 0.01454 0.00859 -2.80638 D19 0.06637 -0.00030 0.00390 -0.00390 -0.00001 0.06636 D20 0.49437 -0.00026 -0.00484 0.01206 0.00722 0.50159 D21 -2.90748 -0.00064 0.00502 -0.00638 -0.00138 -2.90886 D22 0.04068 -0.00018 0.00002 -0.00258 -0.00254 0.03814 D23 -3.11504 -0.00013 -0.00095 -0.00237 -0.00331 -3.11835 D24 3.01530 0.00011 -0.00047 -0.00085 -0.00133 3.01396 D25 -0.14042 0.00016 -0.00144 -0.00065 -0.00210 -0.14252 D26 -0.55086 0.00072 0.00637 -0.00697 -0.00062 -0.55148 D27 2.89985 0.00079 -0.00235 0.00493 0.00254 2.90239 D28 2.76207 0.00041 0.00673 -0.00905 -0.00232 2.75975 D29 -0.07041 0.00048 -0.00199 0.00285 0.00084 -0.06958 D30 -0.02313 0.00013 -0.00052 0.00220 0.00168 -0.02145 D31 3.12270 0.00009 -0.00067 0.00163 0.00096 3.12366 D32 3.13322 0.00008 0.00051 0.00200 0.00251 3.13573 D33 -0.00413 0.00004 0.00036 0.00143 0.00179 -0.00234 D34 -0.00810 0.00004 0.00029 0.00036 0.00065 -0.00745 D35 3.13803 -0.00004 0.00029 -0.00007 0.00021 3.13825 D36 3.12942 0.00007 0.00043 0.00091 0.00134 3.13076 D37 -0.00763 0.00000 0.00043 0.00047 0.00091 -0.00673 D38 1.46894 0.00059 -0.00366 0.00704 0.00343 1.47237 D39 1.70887 0.00050 -0.00576 -0.00387 -0.00982 1.69906 D40 -1.95537 0.00051 0.00438 -0.00378 0.00068 -1.95469 D41 -1.71543 0.00042 0.00228 -0.01469 -0.01256 -1.72800 D42 -1.40748 -0.00093 0.00359 -0.00937 -0.00582 -1.41331 D43 1.97162 -0.00053 -0.00533 0.00781 0.00245 1.97407 Item Value Threshold Converged? Maximum Force 0.002890 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.065835 0.001800 NO RMS Displacement 0.013029 0.001200 NO Predicted change in Energy=-7.269615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.871918 0.794386 1.365054 2 8 0 0.176696 0.390311 2.540028 3 8 0 2.247125 1.100458 1.163154 4 6 0 -2.751968 2.002022 0.478847 5 6 0 -1.432813 1.582052 0.006398 6 6 0 -1.239427 0.155984 -0.304235 7 6 0 -2.368368 -0.747066 -0.086489 8 6 0 -3.566357 -0.291161 0.342228 9 6 0 -3.764255 1.119235 0.627904 10 1 0 -2.882579 3.062401 0.694779 11 1 0 -2.202776 -1.802954 -0.299784 12 1 0 -4.414827 -0.958823 0.489902 13 1 0 -4.751712 1.430676 0.967511 14 6 0 0.004970 -0.317913 -0.593580 15 1 0 0.783984 0.252167 -1.085404 16 1 0 0.217686 -1.382518 -0.610163 17 6 0 -0.367451 2.429012 0.033544 18 1 0 0.537112 2.309198 -0.549297 19 1 0 -0.440873 3.423147 0.460828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423788 0.000000 3 O 1.423249 2.585878 0.000000 4 C 3.921262 3.927232 5.125624 0.000000 5 C 2.788934 3.229558 3.887411 1.462789 0.000000 6 C 2.766200 3.185929 3.898886 2.511744 1.472264 7 C 3.870724 3.830087 5.126180 2.832709 2.511708 8 C 4.682187 4.393765 6.033830 2.437331 2.858971 9 C 4.705637 4.440567 6.035191 1.351390 2.456845 10 H 4.437276 4.461409 5.512029 1.089995 2.183375 11 H 4.355640 4.305442 5.511044 3.922464 3.484947 12 H 5.638201 5.206272 7.005392 3.395855 3.947433 13 H 5.673458 5.276776 7.009354 2.136400 3.458575 14 C 2.413515 3.217230 3.182004 3.759376 2.457043 15 H 2.511270 3.678537 2.813609 4.244034 2.806209 16 H 3.011381 3.615011 3.664485 4.632483 3.448618 17 C 2.445600 3.276409 3.142783 2.463034 1.361277 18 H 2.464040 3.654580 2.705123 3.459694 2.172129 19 H 3.074319 3.728613 3.621255 2.713131 2.140113 6 7 8 9 10 6 C 0.000000 7 C 1.461991 0.000000 8 C 2.456106 1.351602 0.000000 9 C 2.858582 2.437609 1.452580 0.000000 10 H 3.485002 3.922605 3.440672 2.134881 0.000000 11 H 2.183002 1.089870 2.134726 3.440641 5.012282 12 H 3.457834 2.136601 1.089717 2.181884 4.308133 13 H 3.946939 3.396146 2.181918 1.089679 2.496110 14 C 1.362653 2.464558 3.691996 4.214792 4.628643 15 H 2.171098 3.454507 4.610727 4.936973 4.950773 16 H 2.140971 2.713983 4.051801 4.862862 5.574211 17 C 2.457864 3.755735 4.210419 3.688774 2.676618 18 H 2.802228 4.242258 4.939144 4.615579 3.716091 19 H 3.449256 4.626604 4.855800 4.047319 2.479274 11 12 13 14 15 11 H 0.000000 12 H 2.495863 0.000000 13 H 4.308071 2.459941 0.000000 14 C 2.676902 4.595575 5.302885 0.000000 15 H 3.709643 5.565584 6.020570 1.083394 0.000000 16 H 2.476234 4.780150 5.924359 1.085775 1.794086 17 C 4.624831 5.297825 4.592463 2.842108 2.704903 18 H 4.947630 6.023421 5.571729 2.680830 2.140031 19 H 5.567312 5.915642 4.775981 3.912299 3.734464 16 17 18 19 16 H 0.000000 17 C 3.909540 0.000000 18 H 3.706010 1.082725 0.000000 19 H 4.967408 1.084559 1.793792 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 16 0 1.812771 0.036660 -0.391722 2 8 0 1.344071 0.162083 -1.730289 3 8 0 3.137023 -0.072712 0.118214 4 6 0 -1.807277 -1.418777 -0.000251 5 6 0 -0.651517 -0.779101 0.628067 6 6 0 -0.641046 0.691126 0.704781 7 6 0 -1.769668 1.411239 0.117357 8 6 0 -2.813372 0.757351 -0.439365 9 6 0 -2.834633 -0.693981 -0.495696 10 1 0 -1.805299 -2.508035 -0.040287 11 1 0 -1.736627 2.499682 0.162264 12 1 0 -3.664006 1.290341 -0.863424 13 1 0 -3.702906 -1.167660 -0.953004 14 6 0 0.475154 1.345337 1.132482 15 1 0 1.179424 0.955900 1.857800 16 1 0 0.593928 2.415786 0.994856 17 6 0 0.460986 -1.491310 0.956960 18 1 0 1.213719 -1.175443 1.668238 19 1 0 0.556919 -2.543407 0.711692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9606022 0.7051850 0.6605338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5386151625 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000091 0.001548 -0.000846 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.319291450467E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 16 0.004662788 -0.001291751 0.011164561 2 8 0.001475122 0.000420467 -0.001040571 3 8 -0.000410714 -0.000630200 -0.000374479 4 6 0.000120461 0.000190766 0.000126783 5 6 -0.000432988 -0.001192198 -0.000263592 6 6 -0.000422663 0.001296487 0.000267205 7 6 0.000032321 -0.000056342 -0.000029635 8 6 -0.000217659 -0.000064490 0.000020909 9 6 -0.000165269 -0.000044274 0.000000115 10 1 -0.000101002 0.000013221 0.000004459 11 1 -0.000068327 -0.000123361 -0.000006521 12 1 0.000074620 -0.000024045 -0.000001433 13 1 0.000025074 0.000035813 0.000015204 14 6 -0.002558760 -0.005539474 -0.006455532 15 1 0.001041716 0.000937948 0.000900454 16 1 -0.000152379 0.000571163 -0.000070951 17 6 -0.003681899 0.005122547 -0.003029114 18 1 0.000734497 0.000565571 -0.001050941 19 1 0.000045061 -0.000187847 -0.000176922 ------------------------------------------------------------------- Cartesian Forces: Max 0.011164561 RMS 0.002251870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005370795 RMS 0.000944008 Search for a local minimum. Step number 13 out of a maximum of 108 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 9 10 11 12 13 DE= -8.87D-05 DEPred=-7.27D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.0454D+00 2.2340D-01 Trust test= 1.22D+00 RLast= 7.45D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00445 0.00836 0.01260 0.01479 0.01683 Eigenvalues --- 0.01759 0.01820 0.01957 0.02033 0.02075 Eigenvalues --- 0.02125 0.02198 0.02456 0.02661 0.03388 Eigenvalues --- 0.04117 0.05441 0.05679 0.08864 0.13375 Eigenvalues --- 0.15553 0.15949 0.15999 0.16000 0.16016 Eigenvalues --- 0.16104 0.18243 0.21687 0.21999 0.22850 Eigenvalues --- 0.24117 0.33679 0.33842 0.34137 0.34809 Eigenvalues --- 0.34824 0.34966 0.34976 0.35595 0.36124 Eigenvalues --- 0.36208 0.38729 0.39040 0.52104 0.53181 Eigenvalues --- 0.55225 0.64238 1.03628 1.234171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.37593658D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13316 0.17495 -0.30811 Iteration 1 RMS(Cart)= 0.01022365 RMS(Int)= 0.00012802 Iteration 2 RMS(Cart)= 0.00012270 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005952 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69057 -0.00170 0.00176 0.00009 0.00186 2.69243 R2 2.68955 -0.00068 0.00232 0.00204 0.00443 2.69399 R3 4.56088 0.00537 0.00000 0.00000 0.00000 4.56088 R4 4.74561 0.00152 -0.00721 -0.01532 -0.02252 4.72310 R5 4.62151 0.00502 0.00000 0.00000 0.00000 4.62151 R6 4.65636 0.00194 -0.00319 0.00197 -0.00122 4.65514 R7 5.31695 -0.00023 -0.01513 -0.04466 -0.05990 5.25705 R8 2.76427 0.00021 -0.00029 0.00098 0.00069 2.76496 R9 2.55376 0.00016 -0.00042 0.00009 -0.00032 2.55344 R10 2.05979 0.00003 0.00014 0.00028 0.00042 2.06022 R11 2.78218 0.00008 0.00068 0.00037 0.00102 2.78319 R12 2.57244 0.00105 -0.00100 0.00045 -0.00053 2.57191 R13 2.76276 0.00026 -0.00087 0.00064 -0.00024 2.76253 R14 2.57504 0.00111 -0.00103 0.00010 -0.00097 2.57407 R15 2.55416 0.00011 -0.00029 0.00007 -0.00021 2.55394 R16 2.05956 0.00011 -0.00008 0.00037 0.00028 2.05984 R17 2.74498 0.00006 -0.00008 0.00049 0.00042 2.74540 R18 2.05927 -0.00004 -0.00002 -0.00012 -0.00015 2.05912 R19 2.05919 -0.00001 0.00003 0.00002 0.00005 2.05924 R20 2.04732 0.00088 -0.00018 0.00140 0.00121 2.04853 R21 2.05182 -0.00059 0.00122 -0.00050 0.00072 2.05254 R22 2.04605 0.00104 -0.00082 0.00098 0.00017 2.04622 R23 2.04952 -0.00024 0.00065 0.00019 0.00084 2.05036 A1 2.27826 -0.00026 0.00134 -0.00486 -0.00378 2.27448 A2 2.38457 0.00041 0.00809 0.01263 0.02076 2.40533 A3 2.41776 0.00035 -0.00023 -0.00452 -0.00513 2.41263 A4 1.45944 0.00037 -0.00793 0.00984 0.00187 1.46131 A5 0.88908 -0.00044 0.00142 0.00480 0.00617 0.89526 A6 2.12186 0.00004 0.00036 0.00043 0.00077 2.12263 A7 2.03907 0.00008 -0.00083 0.00006 -0.00076 2.03831 A8 2.12220 -0.00012 0.00047 -0.00050 -0.00002 2.12218 A9 2.05409 -0.00002 -0.00063 -0.00055 -0.00119 2.05290 A10 2.11847 -0.00025 0.00001 -0.00133 -0.00129 2.11717 A11 2.09910 0.00031 0.00055 0.00206 0.00259 2.10168 A12 2.05494 -0.00006 0.00031 0.00015 0.00047 2.05541 A13 2.09626 0.00051 -0.00128 0.00084 -0.00053 2.09574 A14 2.11998 -0.00042 0.00097 -0.00067 0.00037 2.12035 A15 2.12154 0.00008 0.00009 0.00035 0.00042 2.12197 A16 2.03975 0.00005 -0.00071 0.00007 -0.00063 2.03912 A17 2.12179 -0.00013 0.00061 -0.00041 0.00021 2.12200 A18 2.10673 -0.00003 -0.00013 -0.00026 -0.00039 2.10635 A19 2.12521 -0.00005 0.00055 0.00005 0.00060 2.12581 A20 2.05124 0.00008 -0.00042 0.00021 -0.00021 2.05103 A21 2.10660 0.00000 0.00002 0.00000 0.00002 2.10662 A22 2.12524 -0.00004 0.00035 -0.00003 0.00032 2.12556 A23 2.05134 0.00005 -0.00037 0.00003 -0.00034 2.05100 A24 2.17736 -0.00096 0.00288 0.00070 0.00349 2.18085 A25 2.12134 0.00035 -0.00028 0.00036 0.00011 2.12144 A26 1.94780 0.00062 -0.00119 -0.00101 -0.00220 1.94560 A27 1.26172 0.00191 0.00322 0.00674 0.00995 1.27167 A28 1.74139 0.00168 0.00702 0.00655 0.01348 1.75487 A29 2.18249 -0.00091 0.00263 0.00407 0.00672 2.18921 A30 2.12373 0.00042 -0.00091 -0.00171 -0.00265 2.12108 A31 1.94988 0.00047 -0.00055 -0.00262 -0.00320 1.94668 A32 1.33186 0.00153 0.00152 -0.00098 0.00053 1.33239 D1 0.02748 0.00072 0.00055 -0.00378 -0.00311 0.02438 D2 -2.12108 0.00063 0.00249 0.00292 0.00527 -2.11580 D3 -0.00451 -0.00050 -0.01592 -0.02869 -0.04449 -0.04900 D4 -2.61244 -0.00124 -0.00128 -0.02999 -0.03124 -2.64368 D5 2.08457 -0.00033 -0.00222 -0.00392 -0.00625 2.07832 D6 -0.00026 0.00003 -0.00049 -0.00252 -0.00301 -0.00327 D7 -2.97962 -0.00030 -0.00005 -0.00393 -0.00396 -2.98357 D8 -3.13085 0.00008 -0.00049 -0.00162 -0.00211 -3.13296 D9 0.17298 -0.00025 -0.00004 -0.00303 -0.00306 0.16992 D10 0.01807 -0.00009 0.00004 -0.00021 -0.00016 0.01791 D11 -3.12781 -0.00001 0.00010 0.00011 0.00020 -3.12761 D12 -3.13505 -0.00014 0.00002 -0.00114 -0.00111 -3.13616 D13 0.00226 -0.00007 0.00008 -0.00083 -0.00074 0.00151 D14 -0.02681 0.00009 0.00062 0.00427 0.00487 -0.02193 D15 -3.00498 -0.00009 0.00057 0.00218 0.00273 -3.00225 D16 2.95443 0.00035 0.00013 0.00534 0.00544 2.95987 D17 -0.02375 0.00018 0.00007 0.00325 0.00330 -0.02045 D18 -2.80638 -0.00015 -0.00287 0.00076 -0.00213 -2.80851 D19 0.06636 -0.00021 0.00263 -0.00094 0.00168 0.06804 D20 0.50159 -0.00045 -0.00230 -0.00044 -0.00275 0.49884 D21 -2.90886 -0.00051 0.00320 -0.00214 0.00106 -2.90780 D22 0.03814 -0.00015 -0.00032 -0.00353 -0.00385 0.03429 D23 -3.11835 -0.00011 -0.00108 -0.00301 -0.00408 -3.12243 D24 3.01396 0.00013 -0.00049 -0.00126 -0.00176 3.01220 D25 -0.14252 0.00016 -0.00125 -0.00074 -0.00199 -0.14451 D26 -0.55148 0.00076 0.00422 0.00550 0.00968 -0.54179 D27 2.90239 0.00058 -0.00125 0.00545 0.00417 2.90655 D28 2.75975 0.00054 0.00423 0.00325 0.00746 2.76720 D29 -0.06958 0.00036 -0.00123 0.00320 0.00194 -0.06764 D30 -0.02145 0.00009 -0.00012 0.00084 0.00071 -0.02074 D31 3.12366 0.00006 -0.00032 0.00103 0.00070 3.12437 D32 3.13573 0.00005 0.00068 0.00029 0.00097 3.13669 D33 -0.00234 0.00002 0.00048 0.00047 0.00096 -0.00138 D34 -0.00745 0.00003 0.00028 0.00112 0.00140 -0.00606 D35 3.13825 -0.00004 0.00022 0.00082 0.00105 3.13929 D36 3.13076 0.00006 0.00047 0.00094 0.00141 3.13217 D37 -0.00673 -0.00001 0.00041 0.00064 0.00106 -0.00567 D38 1.47237 0.00014 -0.00202 -0.00493 -0.00694 1.46543 D39 1.69906 0.00027 -0.00520 0.00708 0.00180 1.70086 D40 -1.95469 0.00030 0.00305 -0.00471 -0.00165 -1.95634 D41 -1.72800 0.00043 -0.00013 0.00731 0.00709 -1.72091 D42 -1.41331 -0.00060 0.00165 0.00174 0.00337 -1.40993 D43 1.97407 -0.00056 -0.00327 0.00329 0.00000 1.97407 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.056859 0.001800 NO RMS Displacement 0.010217 0.001200 NO Predicted change in Energy=-5.100937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.873329 0.797682 1.364348 2 8 0 0.188135 0.420400 2.555206 3 8 0 2.253733 1.077049 1.143526 4 6 0 -2.752483 1.999807 0.480933 5 6 0 -1.432953 1.580939 0.007428 6 6 0 -1.240170 0.154259 -0.303322 7 6 0 -2.370659 -0.747867 -0.090674 8 6 0 -3.568778 -0.292367 0.337757 9 6 0 -3.765423 1.117608 0.627477 10 1 0 -2.882489 3.060063 0.698954 11 1 0 -2.205644 -1.803182 -0.307981 12 1 0 -4.418305 -0.959239 0.482319 13 1 0 -4.752829 1.428691 0.967645 14 6 0 0.004141 -0.319804 -0.590337 15 1 0 0.789869 0.250210 -1.072881 16 1 0 0.215791 -1.384945 -0.610644 17 6 0 -0.369775 2.430216 0.033753 18 1 0 0.538275 2.317415 -0.545221 19 1 0 -0.447678 3.423679 0.462935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424772 0.000000 3 O 1.425596 2.586643 0.000000 4 C 3.920720 3.929932 5.133490 0.000000 5 C 2.788129 3.235112 3.890538 1.463153 0.000000 6 C 2.768031 3.206566 3.892592 2.511612 1.472802 7 C 3.876761 3.861729 5.122360 2.832355 2.512420 8 C 4.687688 4.420352 6.035412 2.437396 2.860094 9 C 4.707797 4.453409 6.041373 1.351221 2.457550 10 H 4.434781 4.454461 5.523655 1.090219 2.183384 11 H 4.363628 4.344229 5.503512 3.922262 3.485514 12 H 5.645011 5.236368 7.007122 3.395721 3.948462 13 H 5.675315 5.286788 7.017585 2.136456 3.459302 14 C 2.413516 3.236695 3.165145 3.758616 2.456703 15 H 2.499356 3.681584 2.781910 4.245431 2.806928 16 H 3.016093 3.644536 3.645784 4.632358 3.449180 17 C 2.445600 3.272361 3.153641 2.462219 1.360997 18 H 2.463393 3.651563 2.707983 3.461640 2.175674 19 H 3.074649 3.715043 3.642458 2.709218 2.138678 6 7 8 9 10 6 C 0.000000 7 C 1.461867 0.000000 8 C 2.456190 1.351489 0.000000 9 C 2.858554 2.437438 1.452803 0.000000 10 H 3.485034 3.922475 3.440966 2.134904 0.000000 11 H 2.182598 1.090019 2.134871 3.440785 5.012303 12 H 3.457984 2.136786 1.089639 2.181885 4.308185 13 H 3.946936 3.395906 2.181921 1.089705 2.496346 14 C 1.362140 2.464260 3.691593 4.214123 4.628002 15 H 2.173128 3.456852 4.613251 4.939056 4.951856 16 H 2.140893 2.714031 4.051685 4.862693 5.574270 17 C 2.459916 3.757556 4.211709 3.688614 2.674496 18 H 2.810805 4.250231 4.945553 4.619153 3.714985 19 H 3.450261 4.626676 4.854475 4.043818 2.473100 11 12 13 14 15 11 H 0.000000 12 H 2.496534 0.000000 13 H 4.308175 2.459606 0.000000 14 C 2.676431 4.595378 5.302198 0.000000 15 H 3.711413 5.568347 6.022795 1.084035 0.000000 16 H 2.475858 4.780234 5.924081 1.086156 1.793589 17 C 4.626970 5.299077 4.591989 2.844628 2.705889 18 H 4.956278 6.029924 5.574439 2.691144 2.148269 19 H 5.568198 5.914070 4.771691 3.914995 3.736463 16 17 18 19 16 H 0.000000 17 C 3.913258 0.000000 18 H 3.716954 1.082815 0.000000 19 H 4.971482 1.085004 1.792289 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 16 0 1.813264 0.027033 -0.391652 2 8 0 1.359690 0.104474 -1.740076 3 8 0 3.136555 -0.045251 0.133706 4 6 0 -1.809323 -1.415525 0.018140 5 6 0 -0.652903 -0.767850 0.637837 6 6 0 -0.642245 0.703918 0.691998 7 6 0 -1.772995 1.415456 0.098555 8 6 0 -2.817341 0.754183 -0.447871 9 6 0 -2.837417 -0.697986 -0.485802 10 1 0 -1.806961 -2.505447 -0.007201 11 1 0 -1.740668 2.504520 0.130720 12 1 0 -3.669317 1.280786 -0.876985 13 1 0 -3.705866 -1.177831 -0.936361 14 6 0 0.474749 1.363677 1.107287 15 1 0 1.187315 0.984148 1.830711 16 1 0 0.592276 2.432892 0.956622 17 6 0 0.457109 -1.477971 0.978299 18 1 0 1.214841 -1.158855 1.682924 19 1 0 0.548383 -2.533944 0.746301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597902 0.7035580 0.6593622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4051585634 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008944 0.000586 0.000114 Ang= 1.03 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) = 0.313132130458E-02 A.U. after 16 cycles NFock= 15 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 16 0.006393328 -0.001154703 0.012103000 2 8 0.001739619 0.000509765 -0.001990451 3 8 -0.002321831 -0.000814961 -0.000060625 4 6 0.000240734 0.000396633 0.000027813 5 6 -0.000574724 -0.001537494 -0.000330788 6 6 -0.000256640 0.001953518 0.000190518 7 6 0.000009854 -0.000248216 -0.000068700 8 6 -0.000192733 0.000096997 0.000066250 9 6 -0.000203619 -0.000194823 -0.000010985 10 1 -0.000125418 -0.000074634 0.000029983 11 1 -0.000111423 -0.000088211 0.000032741 12 1 0.000068334 -0.000064159 -0.000016962 13 1 0.000046443 0.000057251 0.000016859 14 6 -0.002097478 -0.005780096 -0.006437061 15 1 0.000591659 0.000788250 0.000623017 16 1 -0.000195496 0.000698655 -0.000021970 17 6 -0.003433326 0.005417457 -0.002697592 18 1 0.000372546 0.000221836 -0.001190336 19 1 0.000050173 -0.000183066 -0.000264711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012103000 RMS 0.002443919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449019 RMS 0.001000677 Search for a local minimum. Step number 14 out of a maximum of 108 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 9 10 11 12 13 14 DE= -6.16D-05 DEPred=-5.10D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 5.0454D+00 2.7669D-01 Trust test= 1.21D+00 RLast= 9.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00520 0.00794 0.01224 0.01366 0.01669 Eigenvalues --- 0.01691 0.01767 0.01913 0.02010 0.02074 Eigenvalues --- 0.02114 0.02198 0.02455 0.02583 0.03231 Eigenvalues --- 0.03836 0.05232 0.05635 0.08906 0.13472 Eigenvalues --- 0.15571 0.15799 0.15999 0.16000 0.16014 Eigenvalues --- 0.16103 0.18159 0.21909 0.22001 0.22974 Eigenvalues --- 0.24123 0.33722 0.33871 0.34316 0.34814 Eigenvalues --- 0.34838 0.34967 0.34974 0.35121 0.36152 Eigenvalues --- 0.36248 0.38782 0.39263 0.52158 0.53192 Eigenvalues --- 0.55223 0.63209 1.12003 1.317811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.68739865D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74304 -0.49794 -0.60627 0.36116 Iteration 1 RMS(Cart)= 0.00897331 RMS(Int)= 0.00012204 Iteration 2 RMS(Cart)= 0.00010659 RMS(Int)= 0.00007684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007684 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000475 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 -0.00264 0.00092 -0.00144 -0.00052 2.69191 R2 2.69399 -0.00250 0.00316 -0.00040 0.00277 2.69675 R3 4.56088 0.00545 0.00000 0.00000 0.00000 4.56088 R4 4.72310 0.00170 -0.01257 -0.00292 -0.01549 4.70761 R5 4.62151 0.00518 0.00000 0.00000 0.00000 4.62151 R6 4.65514 0.00191 0.00416 0.00907 0.01328 4.66841 R7 5.25705 -0.00029 -0.04219 -0.02558 -0.06779 5.18926 R8 2.76496 0.00013 0.00104 -0.00118 -0.00015 2.76481 R9 2.55344 0.00019 0.00012 -0.00027 -0.00015 2.55329 R10 2.06022 -0.00005 0.00041 -0.00024 0.00017 2.06038 R11 2.78319 -0.00021 0.00044 -0.00256 -0.00215 2.78104 R12 2.57191 0.00099 0.00049 0.00013 0.00060 2.57251 R13 2.76253 0.00038 0.00034 -0.00080 -0.00046 2.76207 R14 2.57407 0.00115 0.00019 0.00087 0.00107 2.57514 R15 2.55394 0.00011 0.00017 -0.00022 -0.00004 2.55390 R16 2.05984 0.00006 0.00036 -0.00006 0.00030 2.06014 R17 2.74540 -0.00004 0.00056 -0.00083 -0.00026 2.74514 R18 2.05912 -0.00002 -0.00010 -0.00014 -0.00024 2.05888 R19 2.05924 -0.00002 0.00007 -0.00015 -0.00008 2.05917 R20 2.04853 0.00054 0.00219 0.00154 0.00372 2.05225 R21 2.05254 -0.00072 -0.00016 -0.00146 -0.00162 2.05091 R22 2.04622 0.00083 0.00083 0.00123 0.00208 2.04830 R23 2.05036 -0.00028 0.00019 -0.00058 -0.00039 2.04997 A1 2.27448 -0.00019 -0.00337 -0.00021 -0.00330 2.27118 A2 2.40533 0.00024 0.01321 0.00277 0.01574 2.42107 A3 2.41263 0.00033 0.00251 0.01244 0.01475 2.42738 A4 1.46131 0.00026 -0.00186 -0.00647 -0.00815 1.45316 A5 0.89526 -0.00051 0.00387 -0.00161 0.00212 0.89738 A6 2.12263 -0.00001 0.00059 -0.00018 0.00040 2.12304 A7 2.03831 0.00015 -0.00033 0.00037 0.00005 2.03836 A8 2.12218 -0.00014 -0.00027 -0.00020 -0.00047 2.12171 A9 2.05290 0.00011 -0.00083 0.00069 -0.00013 2.05277 A10 2.11717 -0.00030 -0.00084 -0.00086 -0.00166 2.11552 A11 2.10168 0.00023 0.00191 -0.00033 0.00153 2.10321 A12 2.05541 -0.00010 0.00035 -0.00011 0.00024 2.05564 A13 2.09574 0.00066 -0.00041 0.00105 0.00062 2.09635 A14 2.12035 -0.00053 0.00039 -0.00152 -0.00111 2.11924 A15 2.12197 0.00004 0.00039 0.00008 0.00046 2.12243 A16 2.03912 0.00012 -0.00029 0.00009 -0.00020 2.03892 A17 2.12200 -0.00016 -0.00010 -0.00016 -0.00025 2.12174 A18 2.10635 -0.00001 -0.00037 -0.00021 -0.00058 2.10577 A19 2.12581 -0.00009 0.00034 -0.00013 0.00021 2.12601 A20 2.05103 0.00010 0.00003 0.00034 0.00036 2.05139 A21 2.10662 -0.00002 -0.00004 -0.00027 -0.00031 2.10631 A22 2.12556 -0.00006 0.00015 -0.00007 0.00009 2.12565 A23 2.05100 0.00008 -0.00011 0.00033 0.00022 2.05122 A24 2.18085 -0.00116 0.00038 -0.00079 -0.00044 2.18041 A25 2.12144 0.00043 0.00001 0.00102 0.00107 2.12251 A26 1.94560 0.00072 -0.00126 0.00128 0.00009 1.94569 A27 1.27167 0.00189 0.00546 0.00119 0.00662 1.27829 A28 1.75487 0.00137 0.00848 0.00380 0.01214 1.76701 A29 2.18921 -0.00103 0.00323 -0.00178 0.00142 2.19063 A30 2.12108 0.00049 -0.00241 0.00141 -0.00096 2.12011 A31 1.94668 0.00049 -0.00222 0.00073 -0.00145 1.94523 A32 1.33239 0.00164 -0.00196 -0.00421 -0.00619 1.32620 D1 0.02438 0.00060 0.00645 0.01834 0.02507 0.04945 D2 -2.11580 0.00056 0.00299 0.00154 0.00442 -2.11138 D3 -0.04900 -0.00019 -0.02592 0.00458 -0.02166 -0.07066 D4 -2.64368 -0.00083 -0.02012 -0.00245 -0.02230 -2.66599 D5 2.07832 -0.00033 -0.00357 0.00440 0.00092 2.07924 D6 -0.00327 0.00006 -0.00126 -0.00310 -0.00437 -0.00764 D7 -2.98357 -0.00024 -0.00315 0.00045 -0.00272 -2.98629 D8 -3.13296 0.00007 -0.00102 -0.00241 -0.00343 -3.13639 D9 0.16992 -0.00023 -0.00290 0.00114 -0.00178 0.16814 D10 0.01791 -0.00008 -0.00096 0.00154 0.00058 0.01848 D11 -3.12761 -0.00003 -0.00058 0.00026 -0.00031 -3.12792 D12 -3.13616 -0.00010 -0.00122 0.00083 -0.00040 -3.13656 D13 0.00151 -0.00004 -0.00084 -0.00045 -0.00129 0.00022 D14 -0.02193 0.00004 0.00339 0.00254 0.00594 -0.01600 D15 -3.00225 -0.00010 0.00111 0.00666 0.00775 -2.99450 D16 2.95987 0.00029 0.00499 -0.00103 0.00399 2.96386 D17 -0.02045 0.00014 0.00271 0.00309 0.00580 -0.01465 D18 -2.80851 -0.00010 0.00523 -0.00092 0.00428 -2.80422 D19 0.06804 -0.00029 -0.00184 0.00100 -0.00085 0.06719 D20 0.49884 -0.00040 0.00356 0.00264 0.00614 0.50499 D21 -2.90780 -0.00058 -0.00352 0.00455 0.00101 -2.90679 D22 0.03429 -0.00011 -0.00350 -0.00053 -0.00405 0.03025 D23 -3.12243 -0.00008 -0.00309 -0.00050 -0.00361 -3.12603 D24 3.01220 0.00015 -0.00126 -0.00446 -0.00571 3.00649 D25 -0.14451 0.00018 -0.00086 -0.00443 -0.00527 -0.14979 D26 -0.54179 0.00062 0.00200 0.00117 0.00323 -0.53856 D27 2.90655 0.00049 0.00558 -0.00552 0.00014 2.90669 D28 2.76720 0.00043 -0.00036 0.00530 0.00498 2.77218 D29 -0.06764 0.00029 0.00322 -0.00139 0.00188 -0.06576 D30 -0.02074 0.00009 0.00135 -0.00110 0.00025 -0.02049 D31 3.12437 0.00005 0.00129 0.00018 0.00146 3.12583 D32 3.13669 0.00005 0.00093 -0.00114 -0.00020 3.13649 D33 -0.00138 0.00002 0.00087 0.00014 0.00101 -0.00038 D34 -0.00606 0.00001 0.00097 0.00063 0.00160 -0.00445 D35 3.13929 -0.00004 0.00060 0.00186 0.00246 -3.14144 D36 3.13217 0.00005 0.00103 -0.00060 0.00044 3.13261 D37 -0.00567 0.00000 0.00067 0.00063 0.00130 -0.00437 D38 1.46543 0.00027 -0.00141 -0.00186 -0.00327 1.46217 D39 1.70086 0.00011 0.00349 -0.00180 0.00182 1.70268 D40 -1.95634 0.00038 -0.00453 0.00425 -0.00027 -1.95661 D41 -1.72091 0.00022 0.00038 0.00431 0.00482 -1.71610 D42 -1.40993 -0.00070 -0.00176 -0.00262 -0.00440 -1.41433 D43 1.97407 -0.00056 0.00481 -0.00451 0.00028 1.97435 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.043154 0.001800 NO RMS Displacement 0.008935 0.001200 NO Predicted change in Energy=-4.052618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.871540 0.802208 1.368371 2 8 0 0.210405 0.426614 2.572954 3 8 0 2.251873 1.066465 1.120690 4 6 0 -2.752904 1.998448 0.481939 5 6 0 -1.433956 1.580021 0.006667 6 6 0 -1.241231 0.154329 -0.303259 7 6 0 -2.372984 -0.746987 -0.095630 8 6 0 -3.571498 -0.292064 0.332234 9 6 0 -3.766852 1.117115 0.625987 10 1 0 -2.882231 3.058307 0.702723 11 1 0 -2.208511 -1.801942 -0.315885 12 1 0 -4.421444 -0.958734 0.474279 13 1 0 -4.753652 1.428199 0.967778 14 6 0 0.004378 -0.322123 -0.583287 15 1 0 0.796007 0.248893 -1.059388 16 1 0 0.215104 -1.386582 -0.603062 17 6 0 -0.371805 2.431074 0.033512 18 1 0 0.536027 2.323593 -0.548863 19 1 0 -0.452181 3.423781 0.463462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424497 0.000000 3 O 1.427060 2.585744 0.000000 4 C 3.918334 3.952746 5.130730 0.000000 5 C 2.788286 3.258849 3.884601 1.463076 0.000000 6 C 2.770900 3.233262 3.880902 2.510471 1.471663 7 C 3.882041 3.895200 5.114426 2.831138 2.511415 8 C 4.691652 4.454224 6.031494 2.436996 2.860032 9 C 4.707969 4.481745 6.039234 1.351143 2.457691 10 H 4.429883 4.470790 5.522785 1.090308 2.183420 11 H 4.370929 4.377557 5.494227 3.921205 3.484487 12 H 5.649424 5.270451 7.003745 3.395440 3.948294 13 H 5.674075 5.312403 7.016525 2.136403 3.459360 14 C 2.413515 3.250371 3.143716 3.757973 2.456624 15 H 2.491159 3.683534 2.746036 4.246340 2.807331 16 H 3.017989 3.657155 3.624526 4.630845 3.448463 17 C 2.445599 3.287185 3.150841 2.461278 1.361314 18 H 2.470418 3.667465 2.704054 3.461985 2.177692 19 H 3.073067 3.724511 3.647026 2.706519 2.138223 6 7 8 9 10 6 C 0.000000 7 C 1.461625 0.000000 8 C 2.456271 1.351466 0.000000 9 C 2.858185 2.436899 1.452667 0.000000 10 H 3.483958 3.921347 3.440543 2.134635 0.000000 11 H 2.182381 1.090180 2.134836 3.440414 5.011335 12 H 3.457924 2.136778 1.089511 2.181893 4.307898 13 H 3.946566 3.395564 2.181905 1.089665 2.495942 14 C 1.362705 2.463772 3.691338 4.213779 4.627487 15 H 2.175089 3.458774 4.615664 4.941051 4.952502 16 H 2.141308 2.713811 4.051062 4.861588 5.572754 17 C 2.460260 3.757854 4.212215 3.688341 2.672734 18 H 2.815079 4.253966 4.948712 4.620674 3.713591 19 H 3.449605 4.625730 4.853335 4.041555 2.468999 11 12 13 14 15 11 H 0.000000 12 H 2.496484 0.000000 13 H 4.308056 2.459950 0.000000 14 C 2.675490 4.594739 5.301725 0.000000 15 H 3.712930 5.570664 6.024856 1.086005 0.000000 16 H 2.475662 4.779257 5.922759 1.085297 1.794564 17 C 4.627525 5.299496 4.591209 2.846409 2.705574 18 H 4.960525 6.032994 5.575180 2.698823 2.152349 19 H 5.567788 5.912834 4.768578 3.916111 3.735902 16 17 18 19 16 H 0.000000 17 C 3.914611 0.000000 18 H 3.724423 1.083914 0.000000 19 H 4.972156 1.084798 1.792142 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 16 0 1.812423 0.019534 -0.393291 2 8 0 1.386753 0.090898 -1.750826 3 8 0 3.128313 -0.031833 0.156522 4 6 0 -1.811041 -1.413326 0.019944 5 6 0 -0.655867 -0.764094 0.640155 6 6 0 -0.644370 0.706737 0.688285 7 6 0 -1.776353 1.416584 0.095764 8 6 0 -2.820982 0.754412 -0.448972 9 6 0 -2.839684 -0.697678 -0.485356 10 1 0 -1.807972 -2.503367 -0.003977 11 1 0 -1.744648 2.505863 0.126745 12 1 0 -3.673161 1.280040 -0.878555 13 1 0 -3.706957 -1.178995 -0.936511 14 6 0 0.475018 1.368717 1.095369 15 1 0 1.193796 0.990074 1.816059 16 1 0 0.592479 2.436441 0.940332 17 6 0 0.452687 -1.475428 0.984083 18 1 0 1.209327 -1.158677 1.692628 19 1 0 0.541389 -2.531987 0.754732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562279 0.7021167 0.6585668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2789309383 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002310 0.001074 0.000164 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.306664461596E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 16 0.007818422 -0.001016201 0.011544172 2 8 0.001273211 0.000542216 -0.002077684 3 8 -0.003265660 -0.000801320 0.000237737 4 6 0.000139656 0.000607585 -0.000007795 5 6 -0.000336619 -0.000897320 -0.000102640 6 6 0.000606716 0.001261907 0.000051459 7 6 -0.000097243 -0.000553541 -0.000136837 8 6 -0.000151538 0.000105444 0.000130577 9 6 -0.000298379 -0.000240702 0.000071005 10 1 -0.000110605 -0.000089538 0.000034517 11 1 -0.000126329 -0.000044803 0.000039459 12 1 0.000007047 -0.000091703 -0.000052037 13 1 0.000015504 0.000067123 -0.000013646 14 6 -0.002001112 -0.004549092 -0.006466533 15 1 -0.000150761 0.000224901 0.000712847 16 1 -0.000146583 0.000388717 -0.000025507 17 6 -0.003212296 0.005236347 -0.003045231 18 1 -0.000043452 -0.000087810 -0.000724959 19 1 0.000080020 -0.000062207 -0.000168901 ------------------------------------------------------------------- Cartesian Forces: Max 0.011544172 RMS 0.002412519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278899 RMS 0.000984713 Search for a local minimum. Step number 15 out of a maximum of 108 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 9 10 11 12 13 14 15 DE= -6.47D-05 DEPred=-4.05D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 5.0454D+00 2.6664D-01 Trust test= 1.60D+00 RLast= 8.89D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00382 0.00877 0.01193 0.01377 0.01637 Eigenvalues --- 0.01689 0.01774 0.01932 0.02016 0.02074 Eigenvalues --- 0.02122 0.02202 0.02455 0.02583 0.03063 Eigenvalues --- 0.03641 0.05175 0.05821 0.08984 0.13588 Eigenvalues --- 0.15538 0.15598 0.15999 0.16000 0.16014 Eigenvalues --- 0.16106 0.17478 0.21773 0.22004 0.22932 Eigenvalues --- 0.24113 0.33579 0.33988 0.34742 0.34806 Eigenvalues --- 0.34864 0.34966 0.34991 0.35351 0.36159 Eigenvalues --- 0.36373 0.38728 0.39493 0.52226 0.53185 Eigenvalues --- 0.55667 0.62614 1.15541 1.324131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.32305572D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76076 -0.68762 -0.24052 0.02506 0.14233 Iteration 1 RMS(Cart)= 0.00836712 RMS(Int)= 0.00009150 Iteration 2 RMS(Cart)= 0.00008706 RMS(Int)= 0.00004426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004426 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000588 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.00249 -0.00150 -0.00097 -0.00247 2.68944 R2 2.69675 -0.00346 0.00068 -0.00154 -0.00084 2.69591 R3 4.56088 0.00528 0.00000 0.00000 0.00000 4.56088 R4 4.70761 0.00165 -0.00897 -0.00934 -0.01832 4.68929 R5 4.62151 0.00507 0.00000 0.00000 0.00000 4.62151 R6 4.66841 0.00168 0.01113 -0.00293 0.00823 4.67664 R7 5.18926 -0.00018 -0.04490 -0.02270 -0.06767 5.12159 R8 2.76481 0.00029 0.00002 0.00066 0.00068 2.76549 R9 2.55329 0.00037 0.00009 0.00048 0.00057 2.55386 R10 2.06038 -0.00007 0.00002 -0.00009 -0.00006 2.06032 R11 2.78104 0.00032 -0.00200 0.00010 -0.00192 2.77912 R12 2.57251 0.00074 0.00095 -0.00037 0.00056 2.57307 R13 2.76207 0.00061 0.00017 0.00113 0.00130 2.76337 R14 2.57514 0.00051 0.00129 -0.00082 0.00049 2.57563 R15 2.55390 0.00022 0.00008 0.00031 0.00040 2.55430 R16 2.06014 0.00002 0.00028 -0.00010 0.00018 2.06032 R17 2.74514 0.00010 -0.00017 0.00034 0.00017 2.74531 R18 2.05888 0.00004 -0.00018 0.00019 0.00001 2.05889 R19 2.05917 0.00000 -0.00008 0.00006 -0.00003 2.05914 R20 2.05225 -0.00025 0.00272 -0.00165 0.00106 2.05331 R21 2.05091 -0.00041 -0.00194 0.00012 -0.00182 2.04910 R22 2.04830 0.00040 0.00204 -0.00039 0.00167 2.04997 R23 2.04997 -0.00013 -0.00062 0.00004 -0.00058 2.04939 A1 2.27118 0.00002 -0.00367 0.00254 -0.00110 2.27008 A2 2.42107 0.00000 0.00784 0.00370 0.01132 2.43239 A3 2.42738 0.00003 0.00936 0.00174 0.01107 2.43845 A4 1.45316 0.00022 0.00090 -0.00509 -0.00418 1.44897 A5 0.89738 -0.00041 0.00116 -0.00044 0.00074 0.89813 A6 2.12304 -0.00007 0.00008 -0.00031 -0.00024 2.12280 A7 2.03836 0.00017 0.00056 0.00030 0.00086 2.03922 A8 2.12171 -0.00010 -0.00065 0.00002 -0.00063 2.12108 A9 2.05277 0.00011 0.00029 0.00039 0.00068 2.05345 A10 2.11552 -0.00017 -0.00140 0.00081 -0.00057 2.11495 A11 2.10321 0.00010 0.00093 -0.00072 0.00019 2.10340 A12 2.05564 -0.00015 -0.00002 -0.00015 -0.00019 2.05546 A13 2.09635 0.00066 0.00143 0.00075 0.00220 2.09855 A14 2.11924 -0.00048 -0.00159 -0.00016 -0.00177 2.11748 A15 2.12243 -0.00001 0.00029 -0.00023 0.00006 2.12249 A16 2.03892 0.00015 0.00030 0.00031 0.00062 2.03953 A17 2.12174 -0.00014 -0.00058 -0.00009 -0.00067 2.12107 A18 2.10577 0.00008 -0.00035 0.00028 -0.00007 2.10570 A19 2.12601 -0.00013 -0.00019 -0.00024 -0.00043 2.12559 A20 2.05139 0.00005 0.00054 -0.00004 0.00050 2.05189 A21 2.10631 0.00004 -0.00023 0.00006 -0.00017 2.10614 A22 2.12565 -0.00009 -0.00016 -0.00010 -0.00026 2.12539 A23 2.05122 0.00005 0.00039 0.00004 0.00043 2.05165 A24 2.18041 -0.00096 -0.00171 0.00073 -0.00096 2.17945 A25 2.12251 0.00034 0.00105 -0.00031 0.00073 2.12324 A26 1.94569 0.00062 0.00073 0.00016 0.00091 1.94661 A27 1.27829 0.00189 0.00379 0.00428 0.00807 1.28636 A28 1.76701 0.00121 0.00521 0.00688 0.01195 1.77896 A29 2.19063 -0.00104 0.00001 -0.00150 -0.00149 2.18915 A30 2.12011 0.00053 -0.00011 0.00131 0.00120 2.12131 A31 1.94523 0.00048 -0.00095 0.00039 -0.00057 1.94466 A32 1.32620 0.00173 -0.00522 0.00136 -0.00386 1.32234 D1 0.04945 0.00029 0.01611 0.00389 0.02005 0.06949 D2 -2.11138 0.00059 0.00207 0.00232 0.00445 -2.10694 D3 -0.07066 -0.00002 -0.00933 -0.00223 -0.01172 -0.08238 D4 -2.66599 -0.00057 -0.01908 -0.00057 -0.01942 -2.68541 D5 2.07924 -0.00038 0.00167 0.00274 0.00444 2.08368 D6 -0.00764 0.00008 -0.00342 -0.00022 -0.00364 -0.01128 D7 -2.98629 -0.00021 -0.00226 -0.00348 -0.00575 -2.99204 D8 -3.13639 0.00008 -0.00253 -0.00052 -0.00306 -3.13944 D9 0.16814 -0.00021 -0.00138 -0.00378 -0.00517 0.16298 D10 0.01848 -0.00009 0.00062 -0.00075 -0.00014 0.01835 D11 -3.12792 -0.00002 -0.00011 0.00072 0.00061 -3.12731 D12 -3.13656 -0.00008 -0.00030 -0.00043 -0.00074 -3.13730 D13 0.00022 -0.00001 -0.00103 0.00103 0.00001 0.00023 D14 -0.01600 0.00001 0.00446 0.00150 0.00596 -0.01003 D15 -2.99450 -0.00018 0.00590 -0.00144 0.00445 -2.99005 D16 2.96386 0.00027 0.00309 0.00489 0.00799 2.97185 D17 -0.01465 0.00009 0.00453 0.00195 0.00647 -0.00817 D18 -2.80422 -0.00018 0.00352 0.00030 0.00380 -2.80042 D19 0.06719 -0.00025 -0.00174 0.00133 -0.00041 0.06678 D20 0.50499 -0.00048 0.00477 -0.00316 0.00159 0.50657 D21 -2.90679 -0.00055 -0.00049 -0.00213 -0.00262 -2.90941 D22 0.03025 -0.00010 -0.00294 -0.00192 -0.00486 0.02538 D23 -3.12603 -0.00009 -0.00220 -0.00235 -0.00455 -3.13058 D24 3.00649 0.00020 -0.00410 0.00115 -0.00294 3.00355 D25 -0.14979 0.00021 -0.00336 0.00072 -0.00262 -0.15241 D26 -0.53856 0.00054 0.00129 0.00478 0.00610 -0.53246 D27 2.90669 0.00044 0.00072 0.00226 0.00303 2.90972 D28 2.77218 0.00031 0.00262 0.00173 0.00436 2.77654 D29 -0.06576 0.00021 0.00205 -0.00079 0.00129 -0.06446 D30 -0.02049 0.00010 0.00012 0.00099 0.00111 -0.01937 D31 3.12583 0.00001 0.00121 -0.00115 0.00006 3.12589 D32 3.13649 0.00009 -0.00066 0.00143 0.00077 3.13726 D33 -0.00038 0.00001 0.00042 -0.00070 -0.00028 -0.00066 D34 -0.00445 0.00000 0.00112 0.00039 0.00151 -0.00295 D35 -3.14144 -0.00007 0.00182 -0.00102 0.00079 -3.14064 D36 3.13261 0.00008 0.00008 0.00243 0.00251 3.13512 D37 -0.00437 0.00001 0.00078 0.00102 0.00180 -0.00257 D38 1.46217 0.00034 -0.00242 -0.00354 -0.00597 1.45620 D39 1.70268 -0.00003 0.00496 -0.00448 0.00061 1.70330 D40 -1.95661 0.00042 -0.00181 -0.00133 -0.00316 -1.95977 D41 -1.71610 0.00005 0.00557 -0.00226 0.00342 -1.71267 D42 -1.41433 -0.00062 -0.00324 0.00101 -0.00221 -1.41654 D43 1.97435 -0.00059 0.00146 -0.00009 0.00138 1.97573 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.039225 0.001800 NO RMS Displacement 0.008337 0.001200 NO Predicted change in Energy=-2.657929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.871060 0.807844 1.371838 2 8 0 0.229043 0.434446 2.585863 3 8 0 2.249903 1.052987 1.099933 4 6 0 -2.753868 1.997696 0.484726 5 6 0 -1.434586 1.579573 0.009000 6 6 0 -1.240532 0.155029 -0.300542 7 6 0 -2.374257 -0.746432 -0.099560 8 6 0 -3.573584 -0.292132 0.327351 9 6 0 -3.768609 1.116274 0.625433 10 1 0 -2.883604 3.056900 0.708232 11 1 0 -2.210845 -1.800866 -0.323542 12 1 0 -4.424255 -0.958957 0.464280 13 1 0 -4.755543 1.427206 0.966931 14 6 0 0.005372 -0.323964 -0.576149 15 1 0 0.801355 0.248298 -1.044715 16 1 0 0.213983 -1.387815 -0.598172 17 6 0 -0.373588 2.432612 0.033207 18 1 0 0.532731 2.325744 -0.553263 19 1 0 -0.454091 3.426175 0.460372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423190 0.000000 3 O 1.426617 2.583497 0.000000 4 C 3.916991 3.969418 5.129198 0.000000 5 C 2.787274 3.274019 3.878516 1.463437 0.000000 6 C 2.771614 3.251009 3.866626 2.510429 1.470646 7 C 3.887527 3.922135 5.104855 2.831207 2.510989 8 C 4.696356 4.482049 6.026543 2.437214 2.860059 9 C 4.709435 4.504375 6.037519 1.351445 2.458109 10 H 4.426752 4.482336 5.524671 1.090275 2.184279 11 H 4.379249 4.406167 5.483524 3.921383 3.484326 12 H 5.655582 5.300554 6.999740 3.395940 3.948359 13 H 5.675053 5.334099 7.016695 2.136512 3.459712 14 C 2.413516 3.259376 3.121404 3.758852 2.457505 15 H 2.481467 3.680121 2.710227 4.247258 2.807497 16 H 3.022186 3.668643 3.603616 4.630604 3.448454 17 C 2.445599 3.297254 3.150234 2.461454 1.361609 18 H 2.474773 3.677410 2.702156 3.462191 2.177899 19 H 3.072858 3.732938 3.654127 2.707419 2.138936 6 7 8 9 10 6 C 0.000000 7 C 1.462312 0.000000 8 C 2.457098 1.351675 0.000000 9 C 2.858775 2.437110 1.452754 0.000000 10 H 3.483987 3.921390 3.440517 2.134507 0.000000 11 H 2.183474 1.090276 2.134712 3.440477 5.011492 12 H 3.458614 2.136721 1.089517 2.182298 4.308158 13 H 3.947179 3.395973 2.182250 1.089651 2.495393 14 C 1.362964 2.463382 3.691375 4.214382 4.628829 15 H 2.175270 3.459381 4.616787 4.942403 4.953786 16 H 2.141160 2.712743 4.050034 4.860937 5.572902 17 C 2.459750 3.758541 4.213161 3.689125 2.673121 18 H 2.814309 4.253785 4.948795 4.621002 3.714472 19 H 3.449330 4.627225 4.855382 4.043379 2.469885 11 12 13 14 15 11 H 0.000000 12 H 2.495728 0.000000 13 H 4.308277 2.460931 0.000000 14 C 2.675195 4.594269 5.302264 0.000000 15 H 3.713828 5.571493 6.026248 1.086567 0.000000 16 H 2.475041 4.777654 5.922000 1.084335 1.794791 17 C 4.628728 5.300611 4.591755 2.848446 2.704374 18 H 4.960735 6.032940 5.575320 2.701774 2.151619 19 H 5.569799 5.915370 4.770217 3.917783 3.733676 16 17 18 19 16 H 0.000000 17 C 3.916574 0.000000 18 H 3.727484 1.084796 0.000000 19 H 4.974067 1.084489 1.792267 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 16 0 1.812398 0.010669 -0.394713 2 8 0 1.408232 0.074241 -1.757826 3 8 0 3.120016 -0.015993 0.175075 4 6 0 -1.813330 -1.411539 0.022700 5 6 0 -0.657788 -0.760312 0.640982 6 6 0 -0.643883 0.709688 0.682275 7 6 0 -1.778405 1.418609 0.091812 8 6 0 -2.824233 0.755243 -0.449683 9 6 0 -2.842718 -0.697001 -0.483462 10 1 0 -1.810855 -2.501598 0.001112 11 1 0 -1.747764 2.508059 0.121144 12 1 0 -3.677626 1.280406 -0.877435 13 1 0 -3.710282 -1.179692 -0.932551 14 6 0 0.476739 1.374544 1.082080 15 1 0 1.200805 0.996741 1.798754 16 1 0 0.592503 2.441022 0.923941 17 6 0 0.448608 -1.472324 0.991563 18 1 0 1.202822 -1.152735 1.702764 19 1 0 0.536097 -2.530345 0.770085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544639 0.7011245 0.6578474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2064848920 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002814 0.000809 0.000245 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302634411179E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 16 0.008192595 -0.001057879 0.010824215 2 8 0.000430032 0.000320248 -0.001249947 3 8 -0.002572610 -0.000419755 0.000222048 4 6 0.000043332 0.000214821 -0.000008361 5 6 -0.000343686 -0.000000521 0.000053847 6 6 0.000425656 0.000127301 -0.000066735 7 6 -0.000146315 -0.000288363 -0.000024077 8 6 0.000112979 0.000139871 -0.000006501 9 6 -0.000002918 -0.000115761 -0.000006968 10 1 -0.000020981 -0.000100791 0.000014241 11 1 -0.000053895 0.000053154 0.000046048 12 1 0.000000394 -0.000048591 -0.000017908 13 1 0.000029061 0.000029473 -0.000012254 14 6 -0.002338052 -0.003548738 -0.006394166 15 1 -0.000305688 -0.000064515 0.000454934 16 1 -0.000029726 0.000010409 0.000021253 17 6 -0.003187788 0.004968182 -0.003470270 18 1 -0.000261185 -0.000192676 -0.000351922 19 1 0.000028794 -0.000025870 -0.000027474 ------------------------------------------------------------------- Cartesian Forces: Max 0.010824215 RMS 0.002298018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005191572 RMS 0.000925152 Search for a local minimum. Step number 16 out of a maximum of 108 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 10 11 12 13 14 15 16 DE= -4.03D-05 DEPred=-2.66D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 5.0454D+00 2.4999D-01 Trust test= 1.52D+00 RLast= 8.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00385 0.00861 0.01199 0.01404 0.01631 Eigenvalues --- 0.01689 0.01775 0.01944 0.02016 0.02074 Eigenvalues --- 0.02121 0.02200 0.02451 0.02543 0.02775 Eigenvalues --- 0.03619 0.05169 0.06006 0.09040 0.13642 Eigenvalues --- 0.15556 0.15653 0.15999 0.16000 0.16015 Eigenvalues --- 0.16099 0.16883 0.21538 0.22003 0.22818 Eigenvalues --- 0.24123 0.33519 0.33982 0.34619 0.34808 Eigenvalues --- 0.34842 0.34966 0.34981 0.35986 0.36158 Eigenvalues --- 0.36886 0.38210 0.39663 0.52297 0.53177 Eigenvalues --- 0.55610 0.63066 1.03738 1.170201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.24477093D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72695 -0.92329 -0.11344 0.31052 -0.00074 Iteration 1 RMS(Cart)= 0.00327965 RMS(Int)= 0.00004982 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004885 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68944 -0.00134 -0.00227 -0.00025 -0.00251 2.68693 R2 2.69591 -0.00286 -0.00252 -0.00083 -0.00337 2.69255 R3 4.56088 0.00519 0.00000 0.00000 0.00000 4.56088 R4 4.68929 0.00169 -0.00331 -0.00339 -0.00671 4.68258 R5 4.62151 0.00508 0.00000 0.00000 0.00000 4.62151 R6 4.67664 0.00156 0.00376 0.00155 0.00529 4.68193 R7 5.12159 0.00012 -0.01735 -0.00936 -0.02669 5.09490 R8 2.76549 -0.00005 0.00031 -0.00061 -0.00030 2.76519 R9 2.55386 0.00001 0.00054 -0.00053 0.00001 2.55387 R10 2.06032 -0.00009 -0.00021 -0.00019 -0.00040 2.05992 R11 2.77912 0.00073 -0.00129 0.00110 -0.00017 2.77895 R12 2.57307 0.00040 0.00045 0.00000 0.00044 2.57351 R13 2.76337 0.00018 0.00111 -0.00037 0.00074 2.76411 R14 2.57563 0.00020 0.00045 -0.00016 0.00030 2.57593 R15 2.55430 -0.00007 0.00036 -0.00053 -0.00017 2.55413 R16 2.06032 -0.00007 -0.00002 -0.00025 -0.00026 2.06006 R17 2.74531 -0.00002 0.00004 -0.00028 -0.00024 2.74506 R18 2.05889 0.00003 0.00010 -0.00002 0.00008 2.05897 R19 2.05914 -0.00002 -0.00002 -0.00009 -0.00011 2.05903 R20 2.05331 -0.00029 -0.00033 -0.00027 -0.00059 2.05272 R21 2.04910 -0.00002 -0.00122 0.00049 -0.00073 2.04836 R22 2.04997 0.00009 0.00075 -0.00009 0.00064 2.05061 R23 2.04939 -0.00004 -0.00061 -0.00006 -0.00067 2.04872 A1 2.27008 0.00039 0.00102 0.00211 0.00299 2.27307 A2 2.43239 -0.00011 -0.00128 0.00204 0.00079 2.43318 A3 2.43845 -0.00020 0.00675 -0.00119 0.00580 2.44425 A4 1.44897 -0.00003 -0.00204 -0.00196 -0.00411 1.44486 A5 0.89813 -0.00037 -0.00179 -0.00054 -0.00225 0.89588 A6 2.12280 -0.00005 -0.00049 -0.00009 -0.00057 2.12223 A7 2.03922 0.00007 0.00085 -0.00014 0.00070 2.03993 A8 2.12108 -0.00002 -0.00036 0.00023 -0.00013 2.12095 A9 2.05345 0.00001 0.00089 -0.00006 0.00083 2.05428 A10 2.11495 -0.00011 0.00031 0.00025 0.00054 2.11549 A11 2.10340 0.00013 -0.00096 -0.00036 -0.00131 2.10209 A12 2.05546 -0.00015 -0.00033 -0.00013 -0.00047 2.05499 A13 2.09855 0.00046 0.00164 -0.00018 0.00150 2.10005 A14 2.11748 -0.00028 -0.00118 0.00016 -0.00105 2.11643 A15 2.12249 -0.00004 -0.00018 -0.00017 -0.00034 2.12215 A16 2.03953 0.00007 0.00068 -0.00005 0.00062 2.04016 A17 2.12107 -0.00003 -0.00050 0.00023 -0.00028 2.12080 A18 2.10570 0.00014 0.00018 0.00026 0.00044 2.10615 A19 2.12559 -0.00011 -0.00054 -0.00012 -0.00066 2.12493 A20 2.05189 -0.00002 0.00036 -0.00014 0.00021 2.05211 A21 2.10614 0.00009 -0.00007 0.00018 0.00011 2.10625 A22 2.12539 -0.00008 -0.00030 -0.00012 -0.00042 2.12497 A23 2.05165 -0.00001 0.00038 -0.00007 0.00031 2.05196 A24 2.17945 -0.00072 -0.00169 0.00067 -0.00097 2.17848 A25 2.12324 0.00025 0.00028 -0.00004 0.00022 2.12346 A26 1.94661 0.00048 0.00132 -0.00005 0.00124 1.94785 A27 1.28636 0.00183 0.00149 0.00153 0.00303 1.28939 A28 1.77896 0.00134 0.00214 0.00258 0.00480 1.78376 A29 2.18915 -0.00093 -0.00344 -0.00094 -0.00437 2.18477 A30 2.12131 0.00040 0.00188 0.00036 0.00224 2.12355 A31 1.94466 0.00052 0.00086 0.00088 0.00173 1.94640 A32 1.32234 0.00182 -0.00176 -0.00068 -0.00244 1.31991 D1 0.06949 0.00010 0.01063 -0.00134 0.00905 0.07855 D2 -2.10694 0.00072 0.00073 0.00129 0.00216 -2.10477 D3 -0.08238 0.00003 0.00949 -0.00062 0.00898 -0.07340 D4 -2.68541 -0.00046 -0.00006 0.00067 0.00047 -2.68494 D5 2.08368 -0.00045 0.00498 0.00227 0.00727 2.09095 D6 -0.01128 0.00007 -0.00086 -0.00179 -0.00265 -0.01394 D7 -2.99204 -0.00017 -0.00242 -0.00058 -0.00299 -2.99504 D8 -3.13944 0.00006 -0.00090 -0.00168 -0.00258 3.14116 D9 0.16298 -0.00018 -0.00246 -0.00046 -0.00292 0.16006 D10 0.01835 -0.00007 -0.00016 0.00071 0.00055 0.01889 D11 -3.12731 -0.00002 0.00044 -0.00010 0.00035 -3.12696 D12 -3.13730 -0.00006 -0.00012 0.00059 0.00047 -3.13683 D13 0.00023 -0.00001 0.00049 -0.00022 0.00027 0.00050 D14 -0.01003 0.00000 0.00166 0.00151 0.00317 -0.00686 D15 -2.99005 -0.00019 0.00087 0.00254 0.00343 -2.98662 D16 2.97185 0.00021 0.00334 0.00036 0.00369 2.97553 D17 -0.00817 0.00003 0.00254 0.00140 0.00394 -0.00423 D18 -2.80042 -0.00028 0.00259 -0.00151 0.00109 -2.79933 D19 0.06678 -0.00023 -0.00065 0.00009 -0.00055 0.06624 D20 0.50657 -0.00051 0.00080 -0.00029 0.00054 0.50712 D21 -2.90941 -0.00046 -0.00243 0.00131 -0.00110 -2.91050 D22 0.02538 -0.00007 -0.00155 -0.00020 -0.00175 0.02363 D23 -3.13058 -0.00007 -0.00134 0.00030 -0.00103 -3.13161 D24 3.00355 0.00019 -0.00047 -0.00128 -0.00176 3.00180 D25 -0.15241 0.00019 -0.00025 -0.00078 -0.00103 -0.15344 D26 -0.53246 0.00050 0.00080 0.00161 0.00238 -0.53009 D27 2.90972 0.00039 0.00089 -0.00085 0.00001 2.90973 D28 2.77654 0.00029 -0.00012 0.00271 0.00257 2.77911 D29 -0.06446 0.00018 -0.00003 0.00025 0.00021 -0.06425 D30 -0.01937 0.00007 0.00054 -0.00094 -0.00040 -0.01977 D31 3.12589 0.00002 -0.00046 0.00081 0.00035 3.12625 D32 3.13726 0.00007 0.00030 -0.00146 -0.00116 3.13610 D33 -0.00066 0.00002 -0.00069 0.00029 -0.00041 -0.00106 D34 -0.00295 0.00000 0.00035 0.00070 0.00105 -0.00190 D35 -3.14064 -0.00005 -0.00023 0.00147 0.00124 -3.13940 D36 3.13512 0.00005 0.00130 -0.00098 0.00032 3.13545 D37 -0.00257 0.00000 0.00073 -0.00021 0.00052 -0.00205 D38 1.45620 0.00046 -0.00155 -0.00133 -0.00285 1.45335 D39 1.70330 -0.00008 -0.00048 -0.00176 -0.00230 1.70100 D40 -1.95977 0.00055 -0.00173 0.00090 -0.00080 -1.96057 D41 -1.71267 0.00001 -0.00066 0.00047 -0.00025 -1.71292 D42 -1.41654 -0.00059 -0.00179 -0.00040 -0.00215 -1.41868 D43 1.97573 -0.00064 0.00095 -0.00182 -0.00083 1.97490 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.012217 0.001800 NO RMS Displacement 0.003282 0.001200 NO Predicted change in Energy=-8.216373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.869079 0.810051 1.374278 2 8 0 0.232024 0.433244 2.588305 3 8 0 2.244697 1.053062 1.093614 4 6 0 -2.753700 1.997767 0.486971 5 6 0 -1.435005 1.580028 0.009771 6 6 0 -1.239732 0.155809 -0.300074 7 6 0 -2.374157 -0.745952 -0.101550 8 6 0 -3.573488 -0.291690 0.325109 9 6 0 -3.768408 1.116017 0.625919 10 1 0 -2.883476 3.056216 0.712986 11 1 0 -2.211280 -1.800153 -0.326336 12 1 0 -4.424190 -0.958886 0.460381 13 1 0 -4.755107 1.426612 0.968216 14 6 0 0.006339 -0.324496 -0.573421 15 1 0 0.803657 0.248362 -1.038250 16 1 0 0.213999 -1.388138 -0.595436 17 6 0 -0.373726 2.433149 0.031911 18 1 0 0.529871 2.322367 -0.558648 19 1 0 -0.451308 3.427245 0.457476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421860 0.000000 3 O 1.424834 2.582465 0.000000 4 C 3.914398 3.972139 5.122935 0.000000 5 C 2.786315 3.277643 3.872030 1.463278 0.000000 6 C 2.771024 3.253578 3.858585 2.510847 1.470556 7 C 3.888161 3.926576 5.098890 2.831679 2.510892 8 C 4.695848 4.486592 6.020817 2.437184 2.859348 9 C 4.707435 4.507837 6.031595 1.351452 2.457583 10 H 4.423147 4.483653 5.518665 1.090064 2.184425 11 H 4.381080 4.410547 5.478396 3.921720 3.484421 12 H 5.655355 5.305320 6.994496 3.396033 3.947703 13 H 5.672434 5.336942 7.010886 2.136222 3.459079 14 C 2.413514 3.259082 3.112382 3.759675 2.458617 15 H 2.477916 3.675983 2.696105 4.247529 2.807719 16 H 3.023398 3.667964 3.596676 4.630680 3.448985 17 C 2.445600 3.301773 3.144518 2.461892 1.361844 18 H 2.477573 3.682501 2.698469 3.461289 2.175984 19 H 3.071425 3.737836 3.648268 2.710219 2.140167 6 7 8 9 10 6 C 0.000000 7 C 1.462704 0.000000 8 C 2.457138 1.351587 0.000000 9 C 2.858962 2.437228 1.452625 0.000000 10 H 3.484329 3.921653 3.440210 2.134258 0.000000 11 H 2.184120 1.090136 2.134351 3.440274 5.011623 12 H 3.458556 2.136292 1.089561 2.182355 4.307976 13 H 3.947324 3.396081 2.182286 1.089592 2.494746 14 C 1.363123 2.463138 3.691015 4.214524 4.629805 15 H 2.174605 3.458983 4.616254 4.942273 4.954374 16 H 2.141108 2.711987 4.049031 4.860253 5.573024 17 C 2.458955 3.758486 4.212978 3.689383 2.674120 18 H 2.809329 4.249341 4.944884 4.618840 3.715714 19 H 3.449318 4.628762 4.857572 4.046394 2.473538 11 12 13 14 15 11 H 0.000000 12 H 2.494720 0.000000 13 H 4.308009 2.461301 0.000000 14 C 2.675154 4.593559 5.302301 0.000000 15 H 3.713903 5.570792 6.026113 1.086254 0.000000 16 H 2.474701 4.776170 5.921135 1.083947 1.794969 17 C 4.628800 5.300542 4.591980 2.848769 2.702734 18 H 4.956113 6.028911 5.573571 2.698183 2.146270 19 H 5.571136 5.917934 4.773476 3.917621 3.730608 16 17 18 19 16 H 0.000000 17 C 3.916787 0.000000 18 H 3.724108 1.085137 0.000000 19 H 4.973849 1.084137 1.793315 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 16 0 1.811528 0.008440 -0.396589 2 8 0 1.412094 0.075270 -1.759553 3 8 0 3.113954 -0.014426 0.180744 4 6 0 -1.812122 -1.411837 0.021130 5 6 0 -0.657616 -0.760316 0.640662 6 6 0 -0.642815 0.709586 0.681914 7 6 0 -1.778599 1.418728 0.093173 8 6 0 -2.824306 0.755034 -0.447934 9 6 0 -2.841925 -0.697040 -0.483838 10 1 0 -1.809036 -2.501639 -0.002565 11 1 0 -1.748818 2.508055 0.122763 12 1 0 -3.678136 1.280535 -0.874508 13 1 0 -3.708983 -1.179863 -0.933622 14 6 0 0.478171 1.375685 1.079166 15 1 0 1.204334 0.997193 1.792874 16 1 0 0.592862 2.441796 0.920442 17 6 0 0.448711 -1.471651 0.993741 18 1 0 1.198974 -1.147372 1.707512 19 1 0 0.538968 -2.529632 0.774921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534344 0.7016194 0.6583775 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2549132413 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000112 -0.000014 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) = 0.300966100156E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 16 0.007320004 -0.001064744 0.010224333 2 8 -0.000124565 0.000084705 -0.000306517 3 8 -0.000939095 -0.000098448 0.000014560 4 6 0.000049532 0.000055537 -0.000032843 5 6 -0.000037884 0.000278670 0.000072429 6 6 0.000194794 -0.000361464 -0.000054165 7 6 0.000043990 -0.000072175 -0.000022632 8 6 0.000003136 0.000032460 0.000047174 9 6 -0.000048869 -0.000042004 0.000010005 10 1 0.000018048 -0.000003208 0.000007098 11 1 0.000008178 0.000025272 -0.000006283 12 1 -0.000035566 -0.000010473 -0.000016945 13 1 -0.000019538 0.000002258 -0.000005665 14 6 -0.002756193 -0.003170912 -0.006261928 15 1 -0.000140611 -0.000095119 0.000224617 16 1 0.000015049 -0.000128807 -0.000001860 17 6 -0.003352379 0.004618435 -0.003775059 18 1 -0.000171644 -0.000037148 -0.000139335 19 1 -0.000026389 -0.000012833 0.000023014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224333 RMS 0.002153629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005164488 RMS 0.000880790 Search for a local minimum. Step number 17 out of a maximum of 108 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 10 11 12 13 14 15 16 17 DE= -1.67D-05 DEPred=-8.22D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D+00 1.0810D-01 Trust test= 2.03D+00 RLast= 3.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00382 0.00875 0.01176 0.01420 0.01630 Eigenvalues --- 0.01689 0.01775 0.01926 0.02020 0.02074 Eigenvalues --- 0.02113 0.02198 0.02333 0.02464 0.02655 Eigenvalues --- 0.03531 0.05199 0.05677 0.08927 0.12889 Eigenvalues --- 0.15553 0.15912 0.15999 0.16000 0.16016 Eigenvalues --- 0.16089 0.18185 0.21758 0.21999 0.22769 Eigenvalues --- 0.24122 0.32869 0.33821 0.34171 0.34813 Eigenvalues --- 0.34837 0.34965 0.34987 0.35438 0.36179 Eigenvalues --- 0.36234 0.38857 0.39467 0.52108 0.53189 Eigenvalues --- 0.55603 0.64010 0.80395 1.179461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.45174127D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59651 -0.68122 -0.10011 0.29658 -0.11176 Iteration 1 RMS(Cart)= 0.00188360 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001452 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68693 -0.00023 -0.00099 0.00009 -0.00090 2.68603 R2 2.69255 -0.00136 -0.00195 -0.00012 -0.00208 2.69046 R3 4.56088 0.00516 0.00000 0.00000 0.00000 4.56088 R4 4.68258 0.00168 -0.00211 -0.00066 -0.00277 4.67982 R5 4.62151 0.00507 0.00000 0.00000 0.00000 4.62151 R6 4.68193 0.00152 -0.00013 0.00318 0.00303 4.68497 R7 5.09490 0.00041 -0.00435 -0.00255 -0.00688 5.08802 R8 2.76519 -0.00003 -0.00013 -0.00002 -0.00015 2.76505 R9 2.55387 0.00009 -0.00005 0.00027 0.00022 2.55409 R10 2.05992 0.00000 -0.00022 0.00012 -0.00010 2.05982 R11 2.77895 0.00075 0.00057 -0.00010 0.00048 2.77943 R12 2.57351 0.00020 0.00005 -0.00007 -0.00002 2.57349 R13 2.76411 -0.00001 0.00039 -0.00021 0.00018 2.76430 R14 2.57593 0.00010 -0.00017 -0.00018 -0.00035 2.57558 R15 2.55413 0.00007 -0.00015 0.00029 0.00014 2.55427 R16 2.06006 -0.00002 -0.00020 0.00005 -0.00015 2.05991 R17 2.74506 0.00003 -0.00006 0.00015 0.00008 2.74514 R18 2.05897 0.00003 0.00008 0.00008 0.00016 2.05913 R19 2.05903 0.00002 -0.00004 0.00010 0.00005 2.05908 R20 2.05272 0.00003 -0.00100 0.00028 -0.00072 2.05200 R21 2.04836 0.00013 0.00010 0.00017 0.00026 2.04863 R22 2.05061 0.00006 -0.00012 0.00006 -0.00005 2.05056 R23 2.04872 0.00000 -0.00018 -0.00009 -0.00027 2.04845 A1 2.27307 0.00057 0.00206 0.00137 0.00349 2.27656 A2 2.43318 -0.00011 -0.00108 0.00081 -0.00016 2.43303 A3 2.44425 -0.00028 -0.00078 -0.00157 -0.00233 2.44193 A4 1.44486 -0.00013 -0.00038 -0.00009 -0.00046 1.44441 A5 0.89588 -0.00038 -0.00111 -0.00101 -0.00209 0.89379 A6 2.12223 0.00002 -0.00031 0.00007 -0.00024 2.12199 A7 2.03993 -0.00002 0.00025 -0.00019 0.00006 2.03999 A8 2.12095 0.00001 0.00006 0.00011 0.00017 2.12112 A9 2.05428 -0.00006 0.00033 -0.00006 0.00027 2.05455 A10 2.11549 -0.00012 0.00053 0.00031 0.00083 2.11632 A11 2.10209 0.00022 -0.00079 -0.00020 -0.00097 2.10112 A12 2.05499 -0.00009 -0.00025 0.00015 -0.00010 2.05489 A13 2.10005 0.00029 0.00053 -0.00063 -0.00010 2.09995 A14 2.11643 -0.00017 -0.00023 0.00049 0.00026 2.11668 A15 2.12215 0.00001 -0.00024 0.00002 -0.00022 2.12193 A16 2.04016 -0.00002 0.00029 -0.00022 0.00006 2.04022 A17 2.12080 0.00001 -0.00004 0.00019 0.00015 2.12095 A18 2.10615 0.00007 0.00033 -0.00009 0.00024 2.10639 A19 2.12493 -0.00003 -0.00033 0.00018 -0.00015 2.12478 A20 2.05211 -0.00004 -0.00001 -0.00009 -0.00009 2.05201 A21 2.10625 0.00005 0.00014 -0.00009 0.00005 2.10630 A22 2.12497 -0.00002 -0.00021 0.00015 -0.00006 2.12491 A23 2.05196 -0.00003 0.00007 -0.00006 0.00001 2.05197 A24 2.17848 -0.00055 -0.00002 0.00021 0.00018 2.17866 A25 2.12346 0.00017 -0.00011 -0.00013 -0.00024 2.12322 A26 1.94785 0.00038 0.00040 -0.00014 0.00026 1.94811 A27 1.28939 0.00180 0.00101 0.00027 0.00129 1.29068 A28 1.78376 0.00161 0.00111 0.00040 0.00152 1.78528 A29 2.18477 -0.00079 -0.00199 -0.00033 -0.00230 2.18247 A30 2.12355 0.00027 0.00112 -0.00040 0.00071 2.12426 A31 1.94640 0.00052 0.00099 0.00042 0.00141 1.94780 A32 1.31991 0.00183 0.00008 -0.00143 -0.00136 1.31855 D1 0.07855 0.00011 -0.00128 -0.00307 -0.00434 0.07420 D2 -2.10477 0.00086 0.00069 0.00035 0.00103 -2.10374 D3 -0.07340 -0.00007 0.00538 0.00059 0.00602 -0.06739 D4 -2.68494 -0.00064 0.00255 0.00034 0.00288 -2.68206 D5 2.09095 -0.00053 0.00309 0.00120 0.00428 2.09523 D6 -0.01394 0.00007 -0.00080 -0.00036 -0.00117 -0.01510 D7 -2.99504 -0.00018 -0.00124 -0.00071 -0.00195 -2.99699 D8 3.14116 0.00007 -0.00088 -0.00021 -0.00109 3.14007 D9 0.16006 -0.00018 -0.00132 -0.00055 -0.00187 0.15819 D10 0.01889 -0.00007 0.00021 0.00013 0.00034 0.01923 D11 -3.12696 -0.00002 0.00024 0.00035 0.00059 -3.12637 D12 -3.13683 -0.00007 0.00030 -0.00004 0.00026 -3.13657 D13 0.00050 -0.00001 0.00032 0.00019 0.00051 0.00101 D14 -0.00686 0.00000 0.00084 0.00052 0.00136 -0.00550 D15 -2.98662 -0.00022 0.00054 0.00039 0.00094 -2.98568 D16 2.97553 0.00022 0.00139 0.00091 0.00231 2.97784 D17 -0.00423 0.00000 0.00110 0.00079 0.00189 -0.00235 D18 -2.79933 -0.00030 -0.00070 0.00153 0.00083 -2.79850 D19 0.06624 -0.00021 0.00005 0.00014 0.00020 0.06643 D20 0.50712 -0.00054 -0.00125 0.00116 -0.00009 0.50702 D21 -2.91050 -0.00045 -0.00050 -0.00023 -0.00073 -2.91123 D22 0.02363 -0.00007 -0.00031 -0.00048 -0.00080 0.02284 D23 -3.13161 -0.00008 -0.00002 -0.00112 -0.00114 -3.13275 D24 3.00180 0.00019 0.00006 -0.00046 -0.00041 3.00139 D25 -0.15344 0.00018 0.00036 -0.00110 -0.00075 -0.15419 D26 -0.53009 0.00053 0.00139 0.00011 0.00150 -0.52859 D27 2.90973 0.00046 0.00019 0.00036 0.00055 2.91028 D28 2.77911 0.00030 0.00108 0.00002 0.00110 2.78021 D29 -0.06425 0.00022 -0.00012 0.00026 0.00015 -0.06411 D30 -0.01977 0.00008 -0.00030 0.00025 -0.00005 -0.01982 D31 3.12625 0.00001 0.00001 -0.00083 -0.00081 3.12544 D32 3.13610 0.00009 -0.00061 0.00092 0.00031 3.13641 D33 -0.00106 0.00002 -0.00030 -0.00016 -0.00046 -0.00152 D34 -0.00190 0.00000 0.00036 -0.00007 0.00029 -0.00160 D35 -3.13940 -0.00006 0.00034 -0.00028 0.00005 -3.13934 D36 3.13545 0.00006 0.00006 0.00097 0.00103 3.13648 D37 -0.00205 0.00001 0.00004 0.00075 0.00079 -0.00126 D38 1.45335 0.00052 -0.00137 0.00022 -0.00116 1.45219 D39 1.70100 0.00004 -0.00156 0.00045 -0.00111 1.69989 D40 -1.96057 0.00057 -0.00034 -0.00001 -0.00037 -1.96094 D41 -1.71292 0.00009 -0.00054 0.00022 -0.00031 -1.71324 D42 -1.41868 -0.00058 0.00010 -0.00128 -0.00119 -1.41987 D43 1.97490 -0.00066 -0.00067 0.00008 -0.00058 1.97432 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.007033 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-2.747757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.868592 0.810459 1.375184 2 8 0 0.228302 0.436413 2.587805 3 8 0 2.242865 1.053174 1.093264 4 6 0 -2.753153 1.997596 0.488846 5 6 0 -1.434843 1.580063 0.010643 6 6 0 -1.239277 0.155736 -0.299733 7 6 0 -2.373943 -0.746108 -0.102249 8 6 0 -3.573213 -0.291786 0.324754 9 6 0 -3.767969 1.115674 0.627030 10 1 0 -2.882601 3.055759 0.716136 11 1 0 -2.211377 -1.799992 -0.328357 12 1 0 -4.424356 -0.958852 0.458567 13 1 0 -4.754678 1.426065 0.969568 14 6 0 0.006801 -0.324114 -0.572921 15 1 0 0.804356 0.249140 -1.035958 16 1 0 0.214378 -1.387897 -0.595726 17 6 0 -0.373180 2.432737 0.030871 18 1 0 0.528401 2.319434 -0.562233 19 1 0 -0.449019 3.427114 0.455731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421383 0.000000 3 O 1.423732 2.583120 0.000000 4 C 3.913046 3.966358 5.120298 0.000000 5 C 2.785691 3.273492 3.869782 1.463199 0.000000 6 C 2.770762 3.251222 3.856312 2.511201 1.470811 7 C 3.888411 3.925101 5.097213 2.832156 2.511119 8 C 4.695528 4.483658 6.018827 2.437355 2.859215 9 C 4.706441 4.502912 6.029212 1.351567 2.457450 10 H 4.421218 4.476811 5.515703 1.090011 2.184354 11 H 4.382090 4.411070 5.477393 3.922119 3.484637 12 H 5.655613 5.303551 6.993063 3.396237 3.947646 13 H 5.671390 5.331810 7.008563 2.136316 3.458982 14 C 2.413514 3.258473 3.110156 3.759659 2.458612 15 H 2.476452 3.674040 2.692465 4.247116 2.807266 16 H 3.024112 3.669219 3.595313 4.630778 3.449116 17 C 2.445600 3.299242 3.142541 2.462389 1.361834 18 H 2.479177 3.682196 2.698791 3.460772 2.174669 19 H 3.070566 3.734809 3.645309 2.711762 2.140456 6 7 8 9 10 6 C 0.000000 7 C 1.462802 0.000000 8 C 2.457136 1.351661 0.000000 9 C 2.859135 2.437496 1.452668 0.000000 10 H 3.484629 3.922075 3.440375 2.134419 0.000000 11 H 2.184187 1.090057 2.134440 3.440472 5.011968 12 H 3.458621 2.136345 1.089646 2.182403 4.308184 13 H 3.947519 3.396325 2.182352 1.089620 2.494955 14 C 1.362937 2.463241 3.690984 4.214470 4.629671 15 H 2.174209 3.458889 4.615977 4.941919 4.953846 16 H 2.140917 2.711977 4.049023 4.860255 5.573001 17 C 2.458486 3.758434 4.213028 3.689803 2.674872 18 H 2.806275 4.246497 4.942515 4.617594 3.716360 19 H 3.449224 4.629520 4.858803 4.048151 2.475488 11 12 13 14 15 11 H 0.000000 12 H 2.494803 0.000000 13 H 4.308182 2.461313 0.000000 14 C 2.675508 4.593693 5.302272 0.000000 15 H 3.714066 5.570663 6.025790 1.085872 0.000000 16 H 2.474994 4.776345 5.921152 1.084086 1.794929 17 C 4.628607 5.300738 4.592610 2.847661 2.700520 18 H 4.952853 6.026524 5.572741 2.694536 2.141655 19 H 5.571655 5.919461 4.775660 3.916326 3.727681 16 17 18 19 16 H 0.000000 17 C 3.916004 0.000000 18 H 3.720758 1.085107 0.000000 19 H 4.972926 1.083994 1.794033 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 16 0 1.811441 0.007889 -0.397700 2 8 0 1.408419 0.068536 -1.759400 3 8 0 3.112422 -0.012774 0.180256 4 6 0 -1.810430 -1.412195 0.023420 5 6 0 -0.656573 -0.758851 0.642055 6 6 0 -0.642124 0.711390 0.680365 7 6 0 -1.778767 1.418973 0.091163 8 6 0 -2.824232 0.753508 -0.448419 9 6 0 -2.840892 -0.698669 -0.482307 10 1 0 -1.806396 -2.501970 0.001083 11 1 0 -1.749924 2.508282 0.119444 12 1 0 -3.679079 1.277785 -0.874679 13 1 0 -3.707862 -1.182715 -0.931008 14 6 0 0.478794 1.378358 1.075704 15 1 0 1.205902 1.001125 1.788533 16 1 0 0.592806 2.444409 0.915142 17 6 0 0.450040 -1.468107 0.998359 18 1 0 1.197672 -1.139172 1.712716 19 1 0 0.542202 -2.526506 0.783084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536069 0.7020681 0.6588232 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3006987910 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001288 -0.000179 -0.000113 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) = 0.300531048720E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 16 0.006568809 -0.001041793 0.010109224 2 8 -0.000164060 -0.000009655 0.000007419 3 8 -0.000057184 0.000027531 -0.000055482 4 6 -0.000016358 -0.000080021 -0.000014134 5 6 -0.000027881 0.000172619 0.000023261 6 6 -0.000082702 -0.000260915 0.000006811 7 6 -0.000002515 0.000074532 0.000001395 8 6 0.000025647 0.000000960 -0.000021995 9 6 0.000047712 0.000017032 -0.000006300 10 1 0.000009249 0.000008736 0.000005258 11 1 0.000011068 0.000002932 0.000002316 12 1 0.000005686 0.000013095 0.000008506 13 1 0.000003882 -0.000008479 -0.000000175 14 6 -0.002806517 -0.003452359 -0.006257253 15 1 0.000001064 -0.000034775 0.000085845 16 1 0.000022723 -0.000070704 -0.000005289 17 6 -0.003482181 0.004576478 -0.003851864 18 1 -0.000041016 0.000065746 -0.000065818 19 1 -0.000015424 -0.000000961 0.000028273 ------------------------------------------------------------------- Cartesian Forces: Max 0.010109224 RMS 0.002108748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005195048 RMS 0.000879551 Search for a local minimum. Step number 18 out of a maximum of 108 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 10 11 12 13 14 15 16 17 18 DE= -4.35D-06 DEPred=-2.75D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D+00 4.5351D-02 Trust test= 1.58D+00 RLast= 1.51D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00391 0.00880 0.01089 0.01392 0.01611 Eigenvalues --- 0.01688 0.01773 0.01915 0.02011 0.02067 Eigenvalues --- 0.02105 0.02148 0.02202 0.02458 0.02631 Eigenvalues --- 0.03226 0.05211 0.05253 0.09083 0.11858 Eigenvalues --- 0.15418 0.15593 0.15999 0.16000 0.16016 Eigenvalues --- 0.16089 0.17582 0.21817 0.22006 0.22906 Eigenvalues --- 0.24126 0.33008 0.33696 0.34120 0.34812 Eigenvalues --- 0.34820 0.34954 0.34981 0.35048 0.36163 Eigenvalues --- 0.36267 0.38544 0.39604 0.52082 0.53185 Eigenvalues --- 0.56335 0.63007 0.87952 1.173011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.71571472D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60513 -0.69778 -0.05243 0.25644 -0.11135 Iteration 1 RMS(Cart)= 0.00134580 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00008 -0.00001 -0.00005 -0.00006 2.68597 R2 2.69046 -0.00057 -0.00052 -0.00005 -0.00056 2.68991 R3 4.56088 0.00520 0.00000 0.00000 0.00000 4.56088 R4 4.67982 0.00169 -0.00012 -0.00098 -0.00109 4.67872 R5 4.62151 0.00510 0.00000 0.00000 0.00000 4.62151 R6 4.68497 0.00150 0.00163 0.00067 0.00230 4.68727 R7 5.08802 0.00056 0.00058 -0.00075 -0.00018 5.08784 R8 2.76505 -0.00005 -0.00018 0.00003 -0.00015 2.76490 R9 2.55409 -0.00006 0.00003 -0.00013 -0.00010 2.55399 R10 2.05982 0.00001 0.00000 0.00002 0.00002 2.05985 R11 2.77943 0.00066 0.00035 0.00014 0.00049 2.77992 R12 2.57349 0.00024 -0.00007 0.00010 0.00003 2.57352 R13 2.76430 -0.00008 -0.00020 0.00000 -0.00020 2.76410 R14 2.57558 0.00030 -0.00019 0.00011 -0.00009 2.57549 R15 2.55427 -0.00004 0.00004 -0.00013 -0.00009 2.55418 R16 2.05991 0.00000 -0.00006 0.00003 -0.00003 2.05988 R17 2.74514 -0.00002 0.00002 -0.00010 -0.00008 2.74507 R18 2.05913 -0.00001 0.00006 -0.00007 -0.00001 2.05912 R19 2.05908 -0.00001 0.00004 -0.00005 -0.00001 2.05907 R20 2.05200 0.00028 -0.00012 0.00000 -0.00012 2.05188 R21 2.04863 0.00007 0.00031 0.00001 0.00032 2.04894 R22 2.05056 0.00012 -0.00010 0.00001 -0.00010 2.05046 R23 2.04845 0.00001 -0.00006 0.00004 -0.00002 2.04843 A1 2.27656 0.00054 0.00163 0.00033 0.00196 2.27852 A2 2.43303 -0.00008 -0.00006 -0.00020 -0.00030 2.43272 A3 2.44193 -0.00024 -0.00191 -0.00122 -0.00317 2.43876 A4 1.44441 -0.00012 -0.00020 0.00092 0.00074 1.44514 A5 0.89379 -0.00034 -0.00093 0.00027 -0.00069 0.89310 A6 2.12199 0.00004 -0.00001 0.00004 0.00003 2.12202 A7 2.03999 -0.00003 -0.00015 0.00006 -0.00008 2.03991 A8 2.12112 -0.00001 0.00016 -0.00010 0.00005 2.12118 A9 2.05455 -0.00009 -0.00003 -0.00011 -0.00014 2.05441 A10 2.11632 -0.00015 0.00035 -0.00005 0.00031 2.11663 A11 2.10112 0.00028 -0.00032 0.00012 -0.00021 2.10090 A12 2.05489 -0.00009 0.00004 0.00000 0.00004 2.05493 A13 2.09995 0.00028 -0.00045 -0.00004 -0.00050 2.09945 A14 2.11668 -0.00016 0.00039 0.00008 0.00047 2.11715 A15 2.12193 0.00004 -0.00006 0.00003 -0.00003 2.12189 A16 2.04022 -0.00003 -0.00013 0.00008 -0.00005 2.04017 A17 2.12095 -0.00001 0.00019 -0.00009 0.00009 2.12104 A18 2.10639 0.00005 0.00005 0.00000 0.00005 2.10643 A19 2.12478 -0.00002 0.00006 -0.00001 0.00005 2.12483 A20 2.05201 -0.00003 -0.00011 0.00001 -0.00010 2.05192 A21 2.10630 0.00005 0.00001 0.00005 0.00006 2.10636 A22 2.12491 -0.00002 0.00005 -0.00003 0.00002 2.12493 A23 2.05197 -0.00003 -0.00006 -0.00002 -0.00008 2.05188 A24 2.17866 -0.00058 0.00029 0.00007 0.00036 2.17902 A25 2.12322 0.00020 -0.00015 0.00006 -0.00009 2.12313 A26 1.94811 0.00039 -0.00008 -0.00012 -0.00020 1.94792 A27 1.29068 0.00179 0.00007 0.00044 0.00050 1.29118 A28 1.78528 0.00173 0.00010 0.00028 0.00036 1.78564 A29 2.18247 -0.00076 -0.00062 0.00028 -0.00035 2.18212 A30 2.12426 0.00027 -0.00006 -0.00007 -0.00013 2.12413 A31 1.94780 0.00050 0.00061 -0.00013 0.00048 1.94829 A32 1.31855 0.00185 -0.00072 -0.00030 -0.00102 1.31753 D1 0.07420 0.00023 -0.00358 -0.00145 -0.00500 0.06920 D2 -2.10374 0.00087 0.00027 0.00018 0.00043 -2.10331 D3 -0.06739 -0.00016 0.00210 -0.00028 0.00177 -0.06561 D4 -2.68206 -0.00077 0.00203 -0.00085 0.00121 -2.68085 D5 2.09523 -0.00055 0.00137 -0.00014 0.00124 2.09646 D6 -0.01510 0.00007 -0.00042 -0.00032 -0.00074 -0.01584 D7 -2.99699 -0.00018 -0.00037 -0.00006 -0.00043 -2.99742 D8 3.14007 0.00007 -0.00036 -0.00062 -0.00098 3.13909 D9 0.15819 -0.00018 -0.00031 -0.00036 -0.00067 0.15752 D10 0.01923 -0.00008 0.00024 -0.00030 -0.00006 0.01918 D11 -3.12637 -0.00003 0.00020 -0.00027 -0.00007 -3.12644 D12 -3.13657 -0.00008 0.00017 0.00002 0.00019 -3.13638 D13 0.00101 -0.00002 0.00014 0.00005 0.00018 0.00119 D14 -0.00550 0.00001 0.00032 0.00080 0.00112 -0.00438 D15 -2.98568 -0.00020 0.00047 0.00058 0.00104 -2.98464 D16 2.97784 0.00022 0.00034 0.00053 0.00087 2.97871 D17 -0.00235 0.00000 0.00048 0.00030 0.00079 -0.00156 D18 -2.79850 -0.00032 0.00033 -0.00013 0.00020 -2.79830 D19 0.06643 -0.00021 0.00013 0.00018 0.00031 0.06674 D20 0.50702 -0.00054 0.00035 0.00016 0.00051 0.50753 D21 -2.91123 -0.00043 0.00016 0.00047 0.00062 -2.91061 D22 0.02284 -0.00008 -0.00006 -0.00070 -0.00077 0.02207 D23 -3.13275 -0.00008 -0.00033 0.00003 -0.00031 -3.13305 D24 3.00139 0.00018 -0.00029 -0.00049 -0.00078 3.00061 D25 -0.15419 0.00018 -0.00056 0.00024 -0.00032 -0.15451 D26 -0.52859 0.00055 0.00016 0.00034 0.00050 -0.52809 D27 2.91028 0.00047 -0.00009 0.00033 0.00024 2.91052 D28 2.78021 0.00032 0.00035 0.00011 0.00046 2.78068 D29 -0.06411 0.00024 0.00009 0.00011 0.00020 -0.06390 D30 -0.01982 0.00008 -0.00012 0.00010 -0.00003 -0.01984 D31 3.12544 0.00003 -0.00037 0.00080 0.00043 3.12586 D32 3.13641 0.00007 0.00016 -0.00067 -0.00051 3.13590 D33 -0.00152 0.00002 -0.00009 0.00003 -0.00006 -0.00158 D34 -0.00160 0.00000 0.00004 0.00042 0.00046 -0.00114 D35 -3.13934 -0.00005 0.00008 0.00040 0.00047 -3.13887 D36 3.13648 0.00005 0.00028 -0.00024 0.00003 3.13651 D37 -0.00126 0.00000 0.00031 -0.00027 0.00004 -0.00123 D38 1.45219 0.00049 0.00006 -0.00032 -0.00026 1.45193 D39 1.69989 0.00010 -0.00034 0.00020 -0.00014 1.69976 D40 -1.96094 0.00055 0.00028 -0.00029 -0.00001 -1.96096 D41 -1.71324 0.00016 -0.00013 0.00022 0.00010 -1.71313 D42 -1.41987 -0.00056 -0.00069 -0.00003 -0.00072 -1.42059 D43 1.97432 -0.00065 -0.00044 -0.00031 -0.00075 1.97356 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007814 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-5.519908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.868302 0.810555 1.375356 2 8 0 0.224167 0.439569 2.586843 3 8 0 2.242565 1.052903 1.094562 4 6 0 -2.752616 1.997282 0.489664 5 6 0 -1.434687 1.579996 0.010441 6 6 0 -1.239278 0.155414 -0.300078 7 6 0 -2.374059 -0.746209 -0.103016 8 6 0 -3.573063 -0.291849 0.324536 9 6 0 -3.767393 1.115401 0.627873 10 1 0 -2.881711 3.055291 0.717920 11 1 0 -2.211632 -1.800020 -0.329488 12 1 0 -4.424291 -0.958775 0.458448 13 1 0 -4.753853 1.425633 0.971249 14 6 0 0.006986 -0.323989 -0.572977 15 1 0 0.804819 0.249377 -1.035245 16 1 0 0.214786 -1.387893 -0.596091 17 6 0 -0.372813 2.432450 0.029978 18 1 0 0.528009 2.318854 -0.564128 19 1 0 -0.448152 3.426626 0.455374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421352 0.000000 3 O 1.423438 2.583991 0.000000 4 C 3.912010 3.960539 5.119530 0.000000 5 C 2.785461 3.269590 3.869796 1.463120 0.000000 6 C 2.770954 3.249112 3.856648 2.511247 1.471068 7 C 3.888702 3.923289 5.097471 2.832193 2.511279 8 C 4.695236 4.480175 6.018540 2.437318 2.859216 9 C 4.705458 4.497429 6.028374 1.351513 2.457354 10 H 4.419690 4.470051 5.514492 1.090023 2.184239 11 H 4.382647 4.410654 5.477860 3.922139 3.484782 12 H 5.655333 5.300339 6.992743 3.396137 3.947633 13 H 5.670119 5.325707 7.007424 2.136272 3.458879 14 C 2.413516 3.258013 3.110359 3.759376 2.458446 15 H 2.475873 3.673261 2.692368 4.246865 2.807026 16 H 3.024378 3.670256 3.595509 4.630740 3.449204 17 C 2.445599 3.296289 3.142721 2.462548 1.361850 18 H 2.480396 3.681393 2.700664 3.460692 2.174446 19 H 3.069730 3.730641 3.644596 2.711965 2.140387 6 7 8 9 10 6 C 0.000000 7 C 1.462698 0.000000 8 C 2.456978 1.351612 0.000000 9 C 2.859027 2.437451 1.452628 0.000000 10 H 3.484709 3.922123 3.440358 2.134413 0.000000 11 H 2.184047 1.090042 2.134438 3.440438 5.011998 12 H 3.458480 2.136323 1.089638 2.182298 4.308087 13 H 3.947400 3.396228 2.182257 1.089612 2.494971 14 C 1.362892 2.463434 3.690977 4.214240 4.629311 15 H 2.174312 3.459120 4.616035 4.941769 4.953508 16 H 2.140963 2.712379 4.049280 4.860280 5.572864 17 C 2.458575 3.758530 4.213095 3.689887 2.675025 18 H 2.805975 4.246084 4.942093 4.617320 3.716474 19 H 3.449263 4.629629 4.858934 4.048318 2.475688 11 12 13 14 15 11 H 0.000000 12 H 2.494874 0.000000 13 H 4.308091 2.461093 0.000000 14 C 2.675858 4.593800 5.302018 0.000000 15 H 3.714444 5.570847 6.025648 1.085808 0.000000 16 H 2.475566 4.776738 5.921137 1.084254 1.794895 17 C 4.628637 5.300799 4.592731 2.847062 2.699505 18 H 4.952354 6.026092 5.572548 2.693726 2.140399 19 H 5.571687 5.919581 4.775894 3.915580 3.726498 16 17 18 19 16 H 0.000000 17 C 3.915643 0.000000 18 H 3.720095 1.085056 0.000000 19 H 4.972390 1.083984 1.794278 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 16 0 1.811406 0.007665 -0.398192 2 8 0 1.404395 0.062120 -1.758933 3 8 0 3.112685 -0.011247 0.178429 4 6 0 -1.809046 -1.412284 0.025949 5 6 0 -0.655850 -0.757387 0.643985 6 6 0 -0.642055 0.713193 0.679279 7 6 0 -1.779198 1.419044 0.089224 8 6 0 -2.824170 0.752021 -0.449263 9 6 0 -2.839768 -0.700175 -0.481101 10 1 0 -1.804145 -2.502095 0.004991 11 1 0 -1.750892 2.508400 0.115565 12 1 0 -3.679302 1.274977 -0.876553 13 1 0 -3.706259 -1.185400 -0.929437 14 6 0 0.478999 1.380864 1.072887 15 1 0 1.206783 1.005122 1.785717 16 1 0 0.592797 2.446816 0.910395 17 6 0 0.451088 -1.465184 1.002239 18 1 0 1.197767 -1.134140 1.716541 19 1 0 0.544124 -2.523846 0.788693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538153 0.7023476 0.6590992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3259907276 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001167 -0.000173 -0.000112 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300438699873E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 16 0.006279522 -0.001009915 0.010110570 2 8 -0.000050657 -0.000016316 0.000011471 3 8 0.000114784 0.000033503 -0.000025384 4 6 0.000019858 -0.000006026 0.000001953 5 6 0.000033108 0.000015401 -0.000004576 6 6 -0.000039355 -0.000033006 -0.000009869 7 6 0.000045275 0.000023630 0.000011070 8 6 -0.000022890 -0.000022213 0.000015459 9 6 -0.000013106 0.000013263 -0.000006850 10 1 -0.000000928 0.000010279 -0.000000500 11 1 0.000001240 -0.000007264 -0.000012821 12 1 -0.000000618 0.000004322 -0.000005502 13 1 -0.000003723 -0.000000559 0.000002875 14 6 -0.002806120 -0.003638645 -0.006275882 15 1 0.000000913 -0.000017566 0.000055806 16 1 0.000003460 0.000002892 -0.000000428 17 6 -0.003551685 0.004567787 -0.003827387 18 1 -0.000006106 0.000070137 -0.000041459 19 1 -0.000002969 0.000010297 0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.010110570 RMS 0.002099884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005208410 RMS 0.000880581 Search for a local minimum. Step number 19 out of a maximum of 108 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 10 11 12 13 14 15 16 17 18 19 DE= -9.23D-07 DEPred=-5.52D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.19D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00403 0.00837 0.01022 0.01415 0.01606 Eigenvalues --- 0.01689 0.01779 0.01950 0.01987 0.02040 Eigenvalues --- 0.02082 0.02168 0.02206 0.02460 0.02673 Eigenvalues --- 0.02958 0.05114 0.05432 0.08482 0.10790 Eigenvalues --- 0.14783 0.15558 0.15999 0.16000 0.16013 Eigenvalues --- 0.16082 0.16977 0.21240 0.22002 0.22779 Eigenvalues --- 0.24123 0.33510 0.33944 0.34328 0.34754 Eigenvalues --- 0.34820 0.34947 0.34980 0.35091 0.36158 Eigenvalues --- 0.36273 0.37782 0.39655 0.52169 0.53168 Eigenvalues --- 0.56625 0.62912 0.87527 1.165231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.47332510D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22532 -0.16533 -0.13136 0.09181 -0.02044 Iteration 1 RMS(Cart)= 0.00037925 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68597 0.00004 0.00006 -0.00004 0.00003 2.68599 R2 2.68991 -0.00043 -0.00003 0.00002 -0.00001 2.68990 R3 4.56088 0.00521 0.00000 0.00000 0.00000 4.56088 R4 4.67872 0.00170 -0.00031 -0.00031 -0.00062 4.67811 R5 4.62151 0.00510 0.00000 0.00000 0.00000 4.62151 R6 4.68727 0.00148 0.00049 0.00072 0.00122 4.68848 R7 5.08784 0.00060 0.00007 0.00024 0.00031 5.08814 R8 2.76490 -0.00001 -0.00001 -0.00003 -0.00004 2.76486 R9 2.55399 0.00001 0.00000 0.00001 0.00001 2.55400 R10 2.05985 0.00001 0.00003 0.00001 0.00004 2.05988 R11 2.77992 0.00057 0.00011 -0.00002 0.00009 2.78000 R12 2.57352 0.00022 -0.00001 -0.00001 -0.00002 2.57350 R13 2.76410 -0.00002 -0.00006 -0.00006 -0.00012 2.76397 R14 2.57549 0.00032 -0.00005 0.00002 -0.00004 2.57546 R15 2.55418 0.00003 0.00001 0.00002 0.00003 2.55421 R16 2.05988 0.00001 0.00001 0.00002 0.00003 2.05991 R17 2.74507 0.00002 0.00001 0.00003 0.00004 2.74511 R18 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R19 2.05907 0.00000 0.00001 0.00000 0.00001 2.05908 R20 2.05188 0.00030 -0.00001 0.00002 0.00001 2.05189 R21 2.04894 0.00000 0.00010 -0.00005 0.00005 2.04900 R22 2.05046 0.00013 -0.00004 0.00000 -0.00004 2.05042 R23 2.04843 0.00001 0.00002 0.00001 0.00003 2.04846 A1 2.27852 0.00046 0.00042 0.00013 0.00055 2.27906 A2 2.43272 -0.00004 0.00010 -0.00045 -0.00036 2.43236 A3 2.43876 -0.00017 -0.00104 0.00018 -0.00086 2.43790 A4 1.44514 -0.00009 0.00035 -0.00023 0.00012 1.44526 A5 0.89310 -0.00035 -0.00010 0.00019 0.00008 0.89318 A6 2.12202 0.00004 0.00003 0.00001 0.00004 2.12206 A7 2.03991 -0.00002 -0.00005 0.00000 -0.00004 2.03987 A8 2.12118 -0.00002 0.00002 -0.00002 0.00000 2.12118 A9 2.05441 -0.00007 -0.00006 -0.00001 -0.00007 2.05434 A10 2.11663 -0.00019 0.00007 -0.00010 -0.00003 2.11660 A11 2.10090 0.00028 -0.00001 0.00011 0.00010 2.10100 A12 2.05493 -0.00008 0.00003 0.00002 0.00005 2.05498 A13 2.09945 0.00033 -0.00018 0.00001 -0.00018 2.09928 A14 2.11715 -0.00022 0.00016 -0.00007 0.00009 2.11724 A15 2.12189 0.00005 0.00000 0.00002 0.00002 2.12192 A16 2.04017 -0.00003 -0.00004 -0.00001 -0.00005 2.04012 A17 2.12104 -0.00002 0.00004 -0.00001 0.00002 2.12106 A18 2.10643 0.00003 -0.00001 -0.00003 -0.00004 2.10639 A19 2.12483 -0.00001 0.00004 0.00001 0.00005 2.12488 A20 2.05192 -0.00002 -0.00003 0.00003 -0.00001 2.05191 A21 2.10636 0.00003 0.00001 -0.00001 0.00000 2.10636 A22 2.12493 -0.00002 0.00003 0.00000 0.00002 2.12495 A23 2.05188 -0.00002 -0.00003 0.00001 -0.00002 2.05187 A24 2.17902 -0.00064 0.00014 0.00004 0.00018 2.17920 A25 2.12313 0.00022 -0.00004 0.00001 -0.00003 2.12310 A26 1.94792 0.00042 -0.00010 -0.00001 -0.00011 1.94780 A27 1.29118 0.00179 0.00014 0.00014 0.00027 1.29146 A28 1.78564 0.00174 0.00007 0.00029 0.00036 1.78600 A29 2.18212 -0.00078 0.00006 0.00007 0.00014 2.18226 A30 2.12413 0.00030 -0.00012 -0.00007 -0.00019 2.12395 A31 1.94829 0.00048 0.00006 -0.00010 -0.00004 1.94825 A32 1.31753 0.00186 -0.00022 -0.00032 -0.00054 1.31699 D1 0.06920 0.00030 -0.00162 0.00074 -0.00088 0.06832 D2 -2.10331 0.00086 0.00010 0.00022 0.00032 -2.10299 D3 -0.06561 -0.00020 -0.00012 0.00055 0.00042 -0.06519 D4 -2.68085 -0.00080 0.00002 0.00040 0.00042 -2.68042 D5 2.09646 -0.00054 0.00011 -0.00002 0.00009 2.09655 D6 -0.01584 0.00008 -0.00012 -0.00015 -0.00027 -0.01611 D7 -2.99742 -0.00019 -0.00012 -0.00015 -0.00027 -2.99768 D8 3.13909 0.00008 -0.00016 0.00005 -0.00011 3.13898 D9 0.15752 -0.00019 -0.00016 0.00005 -0.00011 0.15740 D10 0.01918 -0.00008 -0.00003 0.00020 0.00017 0.01935 D11 -3.12644 -0.00002 0.00001 0.00008 0.00009 -3.12635 D12 -3.13638 -0.00008 0.00001 0.00000 0.00001 -3.13637 D13 0.00119 -0.00003 0.00005 -0.00013 -0.00007 0.00112 D14 -0.00438 0.00000 0.00023 -0.00002 0.00021 -0.00417 D15 -2.98464 -0.00021 0.00014 0.00028 0.00042 -2.98422 D16 2.97871 0.00022 0.00023 -0.00004 0.00019 2.97890 D17 -0.00156 0.00001 0.00014 0.00027 0.00041 -0.00115 D18 -2.79830 -0.00031 0.00009 0.00036 0.00045 -2.79785 D19 0.06674 -0.00022 0.00011 -0.00008 0.00003 0.06677 D20 0.50753 -0.00055 0.00010 0.00037 0.00047 0.50800 D21 -2.91061 -0.00046 0.00012 -0.00007 0.00005 -2.91057 D22 0.02207 -0.00008 -0.00020 0.00014 -0.00006 0.02201 D23 -3.13305 -0.00008 -0.00016 -0.00023 -0.00039 -3.13344 D24 3.00061 0.00019 -0.00014 -0.00017 -0.00030 3.00030 D25 -0.15451 0.00018 -0.00010 -0.00054 -0.00063 -0.15514 D26 -0.52809 0.00055 0.00016 -0.00014 0.00002 -0.52807 D27 2.91052 0.00048 0.00015 -0.00030 -0.00015 2.91038 D28 2.78068 0.00032 0.00008 0.00017 0.00024 2.78092 D29 -0.06390 0.00024 0.00007 0.00002 0.00008 -0.06382 D30 -0.01984 0.00008 0.00004 -0.00009 -0.00004 -0.01989 D31 3.12586 0.00002 0.00002 -0.00029 -0.00027 3.12559 D32 3.13590 0.00009 0.00000 0.00030 0.00030 3.13620 D33 -0.00158 0.00003 -0.00002 0.00009 0.00007 -0.00150 D34 -0.00114 0.00000 0.00008 -0.00009 -0.00001 -0.00115 D35 -3.13887 -0.00005 0.00004 0.00003 0.00007 -3.13881 D36 3.13651 0.00006 0.00010 0.00011 0.00021 3.13672 D37 -0.00123 0.00000 0.00006 0.00023 0.00029 -0.00094 D38 1.45193 0.00047 -0.00005 0.00001 -0.00004 1.45189 D39 1.69976 0.00013 0.00008 -0.00032 -0.00024 1.69951 D40 -1.96096 0.00053 -0.00003 0.00015 0.00011 -1.96084 D41 -1.71313 0.00019 0.00009 -0.00018 -0.00009 -1.71322 D42 -1.42059 -0.00056 -0.00013 -0.00023 -0.00035 -1.42095 D43 1.97356 -0.00064 -0.00012 0.00017 0.00006 1.97362 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.222176D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4234 -DE/DX = -0.0004 ! ! R3 R(1,14) 2.4135 -DE/DX = 0.0052 ! ! R4 R(1,15) 2.4759 -DE/DX = 0.0017 ! ! R5 R(1,17) 2.4456 -DE/DX = 0.0051 ! ! R6 R(1,18) 2.4804 -DE/DX = 0.0015 ! ! R7 R(3,15) 2.6924 -DE/DX = 0.0006 ! ! R8 R(4,5) 1.4631 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3515 -DE/DX = 0.0 ! ! R10 R(4,10) 1.09 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4711 -DE/DX = 0.0006 ! ! R12 R(5,17) 1.3618 -DE/DX = 0.0002 ! ! R13 R(6,7) 1.4627 -DE/DX = 0.0 ! ! R14 R(6,14) 1.3629 -DE/DX = 0.0003 ! ! R15 R(7,8) 1.3516 -DE/DX = 0.0 ! ! R16 R(7,11) 1.09 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4526 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0896 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0003 ! ! R21 R(14,16) 1.0843 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0851 -DE/DX = 0.0001 ! ! R23 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.5495 -DE/DX = 0.0005 ! ! A2 A(2,1,15) 139.3847 -DE/DX = 0.0 ! ! A3 A(2,1,18) 139.7308 -DE/DX = -0.0002 ! ! A4 A(3,1,18) 82.8006 -DE/DX = -0.0001 ! ! A5 A(15,1,18) 51.1708 -DE/DX = -0.0003 ! ! A6 A(5,4,9) 121.5829 -DE/DX = 0.0 ! ! A7 A(5,4,10) 116.8781 -DE/DX = 0.0 ! ! A8 A(9,4,10) 121.5344 -DE/DX = 0.0 ! ! A9 A(4,5,6) 117.709 -DE/DX = -0.0001 ! ! A10 A(4,5,17) 121.274 -DE/DX = -0.0002 ! ! A11 A(6,5,17) 120.3729 -DE/DX = 0.0003 ! ! A12 A(5,6,7) 117.7386 -DE/DX = -0.0001 ! ! A13 A(5,6,14) 120.2897 -DE/DX = 0.0003 ! ! A14 A(7,6,14) 121.3038 -DE/DX = -0.0002 ! ! A15 A(6,7,8) 121.5755 -DE/DX = 0.0 ! ! A16 A(6,7,11) 116.8931 -DE/DX = 0.0 ! ! A17 A(8,7,11) 121.5267 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.6898 -DE/DX = 0.0 ! ! A19 A(7,8,12) 121.7438 -DE/DX = 0.0 ! ! A20 A(9,8,12) 117.5661 -DE/DX = 0.0 ! ! A21 A(4,9,8) 120.6857 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.7496 -DE/DX = 0.0 ! ! A23 A(8,9,13) 117.5643 -DE/DX = 0.0 ! ! A24 A(6,14,15) 124.8484 -DE/DX = -0.0006 ! ! A25 A(6,14,16) 121.6462 -DE/DX = 0.0002 ! ! A26 A(15,14,16) 111.6074 -DE/DX = 0.0004 ! ! A27 A(1,15,14) 73.9793 -DE/DX = 0.0018 ! ! A28 A(3,15,14) 102.3097 -DE/DX = 0.0017 ! ! A29 A(5,17,18) 125.0261 -DE/DX = -0.0008 ! ! A30 A(5,17,19) 121.7039 -DE/DX = 0.0003 ! ! A31 A(18,17,19) 111.6288 -DE/DX = 0.0005 ! ! A32 A(1,18,17) 75.4887 -DE/DX = 0.0019 ! ! D1 D(2,1,15,14) 3.9649 -DE/DX = 0.0003 ! ! D2 D(18,1,15,14) -120.5109 -DE/DX = 0.0009 ! ! D3 D(2,1,18,17) -3.7593 -DE/DX = -0.0002 ! ! D4 D(3,1,18,17) -153.6012 -DE/DX = -0.0008 ! ! D5 D(15,1,18,17) 120.1186 -DE/DX = -0.0005 ! ! D6 D(9,4,5,6) -0.9076 -DE/DX = 0.0001 ! ! D7 D(9,4,5,17) -171.7394 -DE/DX = -0.0002 ! ! D8 D(10,4,5,6) 179.8568 -DE/DX = 0.0001 ! ! D9 D(10,4,5,17) 9.025 -DE/DX = -0.0002 ! ! D10 D(5,4,9,8) 1.0987 -DE/DX = -0.0001 ! ! D11 D(5,4,9,13) -179.1318 -DE/DX = 0.0 ! ! D12 D(10,4,9,8) -179.7013 -DE/DX = -0.0001 ! ! D13 D(10,4,9,13) 0.0682 -DE/DX = 0.0 ! ! D14 D(4,5,6,7) -0.2508 -DE/DX = 0.0 ! ! D15 D(4,5,6,14) -171.0075 -DE/DX = -0.0002 ! ! D16 D(17,5,6,7) 170.6673 -DE/DX = 0.0002 ! ! D17 D(17,5,6,14) -0.0893 -DE/DX = 0.0 ! ! D18 D(4,5,17,18) -160.3309 -DE/DX = -0.0003 ! ! D19 D(4,5,17,19) 3.824 -DE/DX = -0.0002 ! ! D20 D(6,5,17,18) 29.0793 -DE/DX = -0.0006 ! ! D21 D(6,5,17,19) -166.7658 -DE/DX = -0.0005 ! ! D22 D(5,6,7,8) 1.2643 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.5106 -DE/DX = -0.0001 ! ! D24 D(14,6,7,8) 171.922 -DE/DX = 0.0002 ! ! D25 D(14,6,7,11) -8.8529 -DE/DX = 0.0002 ! ! D26 D(5,6,14,15) -30.2571 -DE/DX = 0.0005 ! ! D27 D(5,6,14,16) 166.7606 -DE/DX = 0.0005 ! ! D28 D(7,6,14,15) 159.321 -DE/DX = 0.0003 ! ! D29 D(7,6,14,16) -3.6613 -DE/DX = 0.0002 ! ! D30 D(6,7,8,9) -1.1369 -DE/DX = 0.0001 ! ! D31 D(6,7,8,12) 179.0988 -DE/DX = 0.0 ! ! D32 D(11,7,8,9) 179.6739 -DE/DX = 0.0001 ! ! D33 D(11,7,8,12) -0.0905 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) -0.0653 -DE/DX = 0.0 ! ! D35 D(7,8,9,13) -179.8442 -DE/DX = -0.0001 ! ! D36 D(12,8,9,4) 179.7087 -DE/DX = 0.0001 ! ! D37 D(12,8,9,13) -0.0703 -DE/DX = 0.0 ! ! D38 D(6,14,15,1) 83.1896 -DE/DX = 0.0005 ! ! D39 D(6,14,15,3) 97.3888 -DE/DX = 0.0001 ! ! D40 D(16,14,15,1) -112.3545 -DE/DX = 0.0005 ! ! D41 D(16,14,15,3) -98.1553 -DE/DX = 0.0002 ! ! D42 D(5,17,18,1) -81.394 -DE/DX = -0.0006 ! ! D43 D(19,17,18,1) 113.0769 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.868302 0.810555 1.375356 2 8 0 0.224167 0.439569 2.586843 3 8 0 2.242565 1.052903 1.094562 4 6 0 -2.752616 1.997282 0.489664 5 6 0 -1.434687 1.579996 0.010441 6 6 0 -1.239278 0.155414 -0.300078 7 6 0 -2.374059 -0.746209 -0.103016 8 6 0 -3.573063 -0.291849 0.324536 9 6 0 -3.767393 1.115401 0.627873 10 1 0 -2.881711 3.055291 0.717920 11 1 0 -2.211632 -1.800020 -0.329488 12 1 0 -4.424291 -0.958775 0.458448 13 1 0 -4.753853 1.425633 0.971249 14 6 0 0.006986 -0.323989 -0.572977 15 1 0 0.804819 0.249377 -1.035245 16 1 0 0.214786 -1.387893 -0.596091 17 6 0 -0.372813 2.432450 0.029978 18 1 0 0.528009 2.318854 -0.564128 19 1 0 -0.448152 3.426626 0.455374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421352 0.000000 3 O 1.423438 2.583991 0.000000 4 C 3.912010 3.960539 5.119530 0.000000 5 C 2.785461 3.269590 3.869796 1.463120 0.000000 6 C 2.770954 3.249112 3.856648 2.511247 1.471068 7 C 3.888702 3.923289 5.097471 2.832193 2.511279 8 C 4.695236 4.480175 6.018540 2.437318 2.859216 9 C 4.705458 4.497429 6.028374 1.351513 2.457354 10 H 4.419690 4.470051 5.514492 1.090023 2.184239 11 H 4.382647 4.410654 5.477860 3.922139 3.484782 12 H 5.655333 5.300339 6.992743 3.396137 3.947633 13 H 5.670119 5.325707 7.007424 2.136272 3.458879 14 C 2.413516 3.258013 3.110359 3.759376 2.458446 15 H 2.475873 3.673261 2.692368 4.246865 2.807026 16 H 3.024378 3.670256 3.595509 4.630740 3.449204 17 C 2.445599 3.296289 3.142721 2.462548 1.361850 18 H 2.480396 3.681393 2.700664 3.460692 2.174446 19 H 3.069730 3.730641 3.644596 2.711965 2.140387 6 7 8 9 10 6 C 0.000000 7 C 1.462698 0.000000 8 C 2.456978 1.351612 0.000000 9 C 2.859027 2.437451 1.452628 0.000000 10 H 3.484709 3.922123 3.440358 2.134413 0.000000 11 H 2.184047 1.090042 2.134438 3.440438 5.011998 12 H 3.458480 2.136323 1.089638 2.182298 4.308087 13 H 3.947400 3.396228 2.182257 1.089612 2.494971 14 C 1.362892 2.463434 3.690977 4.214240 4.629311 15 H 2.174312 3.459120 4.616035 4.941769 4.953508 16 H 2.140963 2.712379 4.049280 4.860280 5.572864 17 C 2.458575 3.758530 4.213095 3.689887 2.675025 18 H 2.805975 4.246084 4.942093 4.617320 3.716474 19 H 3.449263 4.629629 4.858934 4.048318 2.475688 11 12 13 14 15 11 H 0.000000 12 H 2.494874 0.000000 13 H 4.308091 2.461093 0.000000 14 C 2.675858 4.593800 5.302018 0.000000 15 H 3.714444 5.570847 6.025648 1.085808 0.000000 16 H 2.475566 4.776738 5.921137 1.084254 1.794895 17 C 4.628637 5.300799 4.592731 2.847062 2.699505 18 H 4.952354 6.026092 5.572548 2.693726 2.140399 19 H 5.571687 5.919581 4.775894 3.915580 3.726498 16 17 18 19 16 H 0.000000 17 C 3.915643 0.000000 18 H 3.720095 1.085056 0.000000 19 H 4.972390 1.083984 1.794278 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 16 0 1.811406 0.007665 -0.398192 2 8 0 1.404395 0.062120 -1.758933 3 8 0 3.112685 -0.011247 0.178429 4 6 0 -1.809046 -1.412284 0.025949 5 6 0 -0.655850 -0.757387 0.643985 6 6 0 -0.642055 0.713193 0.679279 7 6 0 -1.779198 1.419044 0.089224 8 6 0 -2.824170 0.752021 -0.449263 9 6 0 -2.839768 -0.700175 -0.481101 10 1 0 -1.804145 -2.502095 0.004991 11 1 0 -1.750892 2.508400 0.115565 12 1 0 -3.679302 1.274977 -0.876553 13 1 0 -3.706259 -1.185400 -0.929437 14 6 0 0.478999 1.380864 1.072887 15 1 0 1.206783 1.005122 1.785717 16 1 0 0.592797 2.446816 0.910395 17 6 0 0.451088 -1.465184 1.002239 18 1 0 1.197767 -1.134140 1.716541 19 1 0 0.544124 -2.523846 0.788693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538153 0.7023476 0.6590992 ********************************************************************** 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 -- -1.17752 -1.10830 -1.09424 -1.03202 -0.99953 Alpha occ. eigenvalues -- -0.91247 -0.85663 -0.78143 -0.73596 -0.73036 Alpha occ. eigenvalues -- -0.64139 -0.62088 -0.60314 -0.55268 -0.55103 Alpha occ. eigenvalues -- -0.54203 -0.53795 -0.53210 -0.51982 -0.50957 Alpha occ. eigenvalues -- -0.48300 -0.46595 -0.44207 -0.43291 -0.42999 Alpha occ. eigenvalues -- -0.41453 -0.40301 -0.33158 -0.32939 Alpha virt. eigenvalues -- -0.05120 -0.01448 0.01857 0.02730 0.04091 Alpha virt. eigenvalues -- 0.08157 0.10488 0.12843 0.13272 0.14512 Alpha virt. eigenvalues -- 0.15794 0.17177 0.17826 0.18431 0.19755 Alpha virt. eigenvalues -- 0.19790 0.20323 0.20425 0.20871 0.21373 Alpha virt. eigenvalues -- 0.21483 0.21491 0.22138 0.29533 0.30064 Alpha virt. eigenvalues -- 0.30643 0.31122 0.34407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.740590 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.623109 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652072 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.942014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.939359 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.174878 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124489 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843913 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.849522 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.404213 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399689 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834699 Mulliken charges: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.173707 5 C 0.057986 6 C 0.060641 7 C -0.174878 8 C -0.123025 9 C -0.124489 10 H 0.155868 11 H 0.156087 12 H 0.150400 13 H 0.150478 14 C -0.404213 15 H 0.177082 16 H 0.165807 17 C -0.399689 18 H 0.176122 19 H 0.165301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.017839 5 C 0.057986 6 C 0.060641 7 C -0.018791 8 C 0.027375 9 C 0.025988 14 C -0.061324 17 C -0.058266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2821 Y= -0.0888 Z= 1.8688 Tot= 3.7779 N-N= 3.373259907276D+02 E-N=-6.027697149690D+02 KE=-3.433322373843D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|ESC14|15-Nov-201 6|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|S,0.8683021882,0.8105552844,1.375356235 2|O,0.2241673189,0.4395691563,2.5868432696|O,2.2425645375,1.0529030033 ,1.0945624609|C,-2.752616157,1.9972817758,0.4896636651|C,-1.4346865782 ,1.5799962609,0.0104410001|C,-1.2392778407,0.1554139157,-0.3000781814| C,-2.3740592552,-0.7462088278,-0.1030160615|C,-3.5730630853,-0.2918488 079,0.3245362414|C,-3.7673929779,1.1154006944,0.6278730871|H,-2.881710 8688,3.0552913013,0.7179202622|H,-2.2116315524,-1.8000204306,-0.329487 9758|H,-4.4242907259,-0.9587754225,0.4584481663|H,-4.7538531098,1.4256 331107,0.9712493277|C,0.0069857838,-0.3239889924,-0.5729767807|H,0.804 8191771,0.2493768665,-1.0352445088|H,0.2147859321,-1.3878934248,-0.596 0910427|C,-0.3728134916,2.4324504432,0.0299779807|H,0.5280088373,2.318 8538976,-0.5641281672|H,-0.448151882,3.426625796,0.4553736718||Version =EM64W-G09RevD.01|State=1-A|HF=0.0030044|RMSD=9.041e-009|RMSF=2.100e-0 03|Dipole=-1.126332,0.0864148,-0.9659839|PG=C01 [X(C8H8O2S1)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:09:14 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.8683021882,0.8105552844,1.3753562352 O,0,0.2241673189,0.4395691563,2.5868432696 O,0,2.2425645375,1.0529030033,1.0945624609 C,0,-2.752616157,1.9972817758,0.4896636651 C,0,-1.4346865782,1.5799962609,0.0104410001 C,0,-1.2392778407,0.1554139157,-0.3000781814 C,0,-2.3740592552,-0.7462088278,-0.1030160615 C,0,-3.5730630853,-0.2918488079,0.3245362414 C,0,-3.7673929779,1.1154006944,0.6278730871 H,0,-2.8817108688,3.0552913013,0.7179202622 H,0,-2.2116315524,-1.8000204306,-0.3294879758 H,0,-4.4242907259,-0.9587754225,0.4584481663 H,0,-4.7538531098,1.4256331107,0.9712493277 C,0,0.0069857838,-0.3239889924,-0.5729767807 H,0,0.8048191771,0.2493768665,-1.0352445088 H,0,0.2147859321,-1.3878934248,-0.5960910427 C,0,-0.3728134916,2.4324504432,0.0299779807 H,0,0.5280088373,2.3188538976,-0.5641281672 H,0,-0.448151882,3.426625796,0.4553736718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4234 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4135 frozen, calculate D2E/DX2 analyt! ! R4 R(1,15) 2.4759 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.4456 frozen, calculate D2E/DX2 analyt! ! R6 R(1,18) 2.4804 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.6924 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4631 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.09 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4711 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.3618 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4627 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.3629 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3516 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.09 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4526 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(9,13) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0858 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0843 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.5495 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 139.3847 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 139.7308 calculate D2E/DX2 analytically ! ! A4 A(3,1,18) 82.8006 calculate D2E/DX2 analytically ! ! A5 A(15,1,18) 51.1708 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 121.5829 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 116.8781 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 121.5344 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 117.709 calculate D2E/DX2 analytically ! ! A10 A(4,5,17) 121.274 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 120.3729 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 117.7386 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 120.2897 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 121.3038 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 121.5755 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 116.8931 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 121.5267 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.6898 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 121.7438 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 117.5661 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.6857 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.7496 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 117.5643 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 124.8484 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 121.6462 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 111.6074 calculate D2E/DX2 analytically ! ! A27 A(1,15,14) 73.9793 calculate D2E/DX2 analytically ! ! A28 A(3,15,14) 102.3097 calculate D2E/DX2 analytically ! ! A29 A(5,17,18) 125.0261 calculate D2E/DX2 analytically ! ! A30 A(5,17,19) 121.7039 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 111.6288 calculate D2E/DX2 analytically ! ! A32 A(1,18,17) 75.4887 calculate D2E/DX2 analytically ! ! D1 D(2,1,15,14) 3.9649 calculate D2E/DX2 analytically ! ! D2 D(18,1,15,14) -120.5109 calculate D2E/DX2 analytically ! ! D3 D(2,1,18,17) -3.7593 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,17) -153.6012 calculate D2E/DX2 analytically ! ! D5 D(15,1,18,17) 120.1186 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -0.9076 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,17) -171.7394 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,6) 179.8568 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,17) 9.025 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,8) 1.0987 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,13) -179.1318 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,8) -179.7013 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,13) 0.0682 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,7) -0.2508 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,14) -171.0075 calculate D2E/DX2 analytically ! ! D16 D(17,5,6,7) 170.6673 calculate D2E/DX2 analytically ! ! D17 D(17,5,6,14) -0.0893 calculate D2E/DX2 analytically ! ! D18 D(4,5,17,18) -160.3309 calculate D2E/DX2 analytically ! ! D19 D(4,5,17,19) 3.824 calculate D2E/DX2 analytically ! ! D20 D(6,5,17,18) 29.0793 calculate D2E/DX2 analytically ! ! D21 D(6,5,17,19) -166.7658 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 1.2643 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) -179.5106 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,8) 171.922 calculate D2E/DX2 analytically ! ! D25 D(14,6,7,11) -8.8529 calculate D2E/DX2 analytically ! ! D26 D(5,6,14,15) -30.2571 calculate D2E/DX2 analytically ! ! D27 D(5,6,14,16) 166.7606 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,15) 159.321 calculate D2E/DX2 analytically ! ! D29 D(7,6,14,16) -3.6613 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -1.1369 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,12) 179.0988 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,9) 179.6739 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,12) -0.0905 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) -0.0653 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,13) -179.8442 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,4) 179.7087 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,13) -0.0703 calculate D2E/DX2 analytically ! ! D38 D(6,14,15,1) 83.1896 calculate D2E/DX2 analytically ! ! D39 D(6,14,15,3) 97.3888 calculate D2E/DX2 analytically ! ! D40 D(16,14,15,1) -112.3545 calculate D2E/DX2 analytically ! ! D41 D(16,14,15,3) -98.1553 calculate D2E/DX2 analytically ! ! D42 D(5,17,18,1) -81.394 calculate D2E/DX2 analytically ! ! D43 D(19,17,18,1) 113.0769 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 16 0 0.868302 0.810555 1.375356 2 8 0 0.224167 0.439569 2.586843 3 8 0 2.242565 1.052903 1.094562 4 6 0 -2.752616 1.997282 0.489664 5 6 0 -1.434687 1.579996 0.010441 6 6 0 -1.239278 0.155414 -0.300078 7 6 0 -2.374059 -0.746209 -0.103016 8 6 0 -3.573063 -0.291849 0.324536 9 6 0 -3.767393 1.115401 0.627873 10 1 0 -2.881711 3.055291 0.717920 11 1 0 -2.211632 -1.800020 -0.329488 12 1 0 -4.424291 -0.958775 0.458448 13 1 0 -4.753853 1.425633 0.971249 14 6 0 0.006986 -0.323989 -0.572977 15 1 0 0.804819 0.249377 -1.035245 16 1 0 0.214786 -1.387893 -0.596091 17 6 0 -0.372813 2.432450 0.029978 18 1 0 0.528009 2.318854 -0.564128 19 1 0 -0.448152 3.426626 0.455374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421352 0.000000 3 O 1.423438 2.583991 0.000000 4 C 3.912010 3.960539 5.119530 0.000000 5 C 2.785461 3.269590 3.869796 1.463120 0.000000 6 C 2.770954 3.249112 3.856648 2.511247 1.471068 7 C 3.888702 3.923289 5.097471 2.832193 2.511279 8 C 4.695236 4.480175 6.018540 2.437318 2.859216 9 C 4.705458 4.497429 6.028374 1.351513 2.457354 10 H 4.419690 4.470051 5.514492 1.090023 2.184239 11 H 4.382647 4.410654 5.477860 3.922139 3.484782 12 H 5.655333 5.300339 6.992743 3.396137 3.947633 13 H 5.670119 5.325707 7.007424 2.136272 3.458879 14 C 2.413516 3.258013 3.110359 3.759376 2.458446 15 H 2.475873 3.673261 2.692368 4.246865 2.807026 16 H 3.024378 3.670256 3.595509 4.630740 3.449204 17 C 2.445599 3.296289 3.142721 2.462548 1.361850 18 H 2.480396 3.681393 2.700664 3.460692 2.174446 19 H 3.069730 3.730641 3.644596 2.711965 2.140387 6 7 8 9 10 6 C 0.000000 7 C 1.462698 0.000000 8 C 2.456978 1.351612 0.000000 9 C 2.859027 2.437451 1.452628 0.000000 10 H 3.484709 3.922123 3.440358 2.134413 0.000000 11 H 2.184047 1.090042 2.134438 3.440438 5.011998 12 H 3.458480 2.136323 1.089638 2.182298 4.308087 13 H 3.947400 3.396228 2.182257 1.089612 2.494971 14 C 1.362892 2.463434 3.690977 4.214240 4.629311 15 H 2.174312 3.459120 4.616035 4.941769 4.953508 16 H 2.140963 2.712379 4.049280 4.860280 5.572864 17 C 2.458575 3.758530 4.213095 3.689887 2.675025 18 H 2.805975 4.246084 4.942093 4.617320 3.716474 19 H 3.449263 4.629629 4.858934 4.048318 2.475688 11 12 13 14 15 11 H 0.000000 12 H 2.494874 0.000000 13 H 4.308091 2.461093 0.000000 14 C 2.675858 4.593800 5.302018 0.000000 15 H 3.714444 5.570847 6.025648 1.085808 0.000000 16 H 2.475566 4.776738 5.921137 1.084254 1.794895 17 C 4.628637 5.300799 4.592731 2.847062 2.699505 18 H 4.952354 6.026092 5.572548 2.693726 2.140399 19 H 5.571687 5.919581 4.775894 3.915580 3.726498 16 17 18 19 16 H 0.000000 17 C 3.915643 0.000000 18 H 3.720095 1.085056 0.000000 19 H 4.972390 1.083984 1.794278 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 16 0 1.811406 0.007665 -0.398192 2 8 0 1.404395 0.062120 -1.758933 3 8 0 3.112685 -0.011247 0.178429 4 6 0 -1.809046 -1.412284 0.025949 5 6 0 -0.655850 -0.757387 0.643985 6 6 0 -0.642055 0.713193 0.679279 7 6 0 -1.779198 1.419044 0.089224 8 6 0 -2.824170 0.752021 -0.449263 9 6 0 -2.839768 -0.700175 -0.481101 10 1 0 -1.804145 -2.502095 0.004991 11 1 0 -1.750892 2.508400 0.115565 12 1 0 -3.679302 1.274977 -0.876553 13 1 0 -3.706259 -1.185400 -0.929437 14 6 0 0.478999 1.380864 1.072887 15 1 0 1.206783 1.005122 1.785717 16 1 0 0.592797 2.446816 0.910395 17 6 0 0.451088 -1.465184 1.002239 18 1 0 1.197767 -1.134140 1.716541 19 1 0 0.544124 -2.523846 0.788693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538153 0.7023476 0.6590992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3259907276 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_min.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) = 0.300438700003E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.13D-01 Max=3.64D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.74D-02 Max=8.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.03D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.08D-04 Max=2.70D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.43D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.47D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=5.57D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.62D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.41D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.76D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.37D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.95D-09 Max=1.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.13 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 -- -1.17752 -1.10830 -1.09424 -1.03202 -0.99953 Alpha occ. eigenvalues -- -0.91247 -0.85663 -0.78143 -0.73596 -0.73036 Alpha occ. eigenvalues -- -0.64139 -0.62088 -0.60314 -0.55268 -0.55103 Alpha occ. eigenvalues -- -0.54203 -0.53795 -0.53210 -0.51982 -0.50957 Alpha occ. eigenvalues -- -0.48300 -0.46595 -0.44207 -0.43291 -0.42999 Alpha occ. eigenvalues -- -0.41453 -0.40301 -0.33158 -0.32939 Alpha virt. eigenvalues -- -0.05120 -0.01448 0.01857 0.02730 0.04091 Alpha virt. eigenvalues -- 0.08157 0.10488 0.12843 0.13272 0.14512 Alpha virt. eigenvalues -- 0.15794 0.17177 0.17826 0.18431 0.19755 Alpha virt. eigenvalues -- 0.19790 0.20323 0.20425 0.20871 0.21373 Alpha virt. eigenvalues -- 0.21483 0.21491 0.22138 0.29533 0.30064 Alpha virt. eigenvalues -- 0.30643 0.31122 0.34407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.740590 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.623109 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652072 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.942014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.939359 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.174878 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124489 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843913 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.849522 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.404213 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399689 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834699 Mulliken charges: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.173707 5 C 0.057986 6 C 0.060641 7 C -0.174878 8 C -0.123025 9 C -0.124489 10 H 0.155868 11 H 0.156087 12 H 0.150400 13 H 0.150478 14 C -0.404213 15 H 0.177082 16 H 0.165807 17 C -0.399689 18 H 0.176122 19 H 0.165301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.017839 5 C 0.057986 6 C 0.060641 7 C -0.018791 8 C 0.027375 9 C 0.025988 14 C -0.061324 17 C -0.058266 APT charges: 1 1 S 1.604885 2 O -0.748036 3 O -0.879844 4 C -0.187238 5 C -0.024181 6 C -0.022850 7 C -0.190127 8 C -0.145721 9 C -0.148317 10 H 0.179375 11 H 0.179079 12 H 0.188868 13 H 0.188829 14 C -0.372263 15 H 0.144229 16 H 0.226313 17 C -0.360375 18 H 0.141973 19 H 0.225345 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.604885 2 O -0.748036 3 O -0.879844 4 C -0.007863 5 C -0.024181 6 C -0.022850 7 C -0.011048 8 C 0.043147 9 C 0.040512 14 C -0.001720 17 C 0.006943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2821 Y= -0.0888 Z= 1.8688 Tot= 3.7779 N-N= 3.373259907276D+02 E-N=-6.027697149710D+02 KE=-3.433322374294D+01 Exact polarizability: 149.204 -0.159 106.096 27.158 -0.049 60.081 Approx polarizability: 121.562 -1.153 78.387 33.762 -0.247 56.431 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 --- -284.5166 -40.0878 -22.9707 -17.4973 -0.0285 -0.0128 Low frequencies --- 0.0339 64.6685 68.7579 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.6472884 107.7444313 31.6938851 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 -- -284.5163 64.6369 68.5587 Red. masses -- 5.4058 6.3758 7.4371 Frc consts -- 0.2578 0.0157 0.0206 IR Inten -- 7.6436 2.8824 2.8937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.00 0.17 0.03 0.02 -0.01 0.10 0.00 -0.04 2 8 0.00 -0.01 0.10 0.11 0.42 -0.02 0.37 -0.14 -0.12 3 8 -0.03 0.00 -0.03 -0.01 -0.14 0.06 -0.02 0.03 0.23 4 6 0.02 0.01 0.01 -0.13 -0.05 0.20 -0.06 0.02 -0.05 5 6 -0.02 0.03 -0.03 -0.04 -0.04 0.03 -0.02 0.02 -0.12 6 6 -0.02 -0.03 -0.03 0.02 -0.04 -0.09 -0.04 0.02 -0.08 7 6 0.01 -0.01 0.02 0.08 -0.04 -0.19 -0.13 0.01 0.09 8 6 -0.01 -0.01 0.01 0.01 -0.04 -0.06 -0.21 0.01 0.24 9 6 0.00 0.01 0.01 -0.11 -0.05 0.17 -0.16 0.01 0.15 10 1 0.02 0.01 0.02 -0.22 -0.05 0.37 -0.01 0.02 -0.13 11 1 0.01 -0.01 0.02 0.17 -0.04 -0.37 -0.15 0.01 0.12 12 1 0.00 0.00 0.03 0.05 -0.04 -0.13 -0.29 0.00 0.40 13 1 0.00 -0.01 0.02 -0.19 -0.05 0.31 -0.21 0.00 0.25 14 6 0.20 -0.12 -0.26 0.04 -0.06 -0.09 -0.04 0.04 -0.12 15 1 -0.07 0.02 0.10 -0.04 -0.03 0.00 0.00 0.05 -0.16 16 1 0.29 -0.16 -0.46 0.09 -0.07 -0.16 -0.08 0.05 -0.11 17 6 0.20 0.13 -0.24 -0.05 -0.06 0.01 -0.01 0.02 -0.15 18 1 -0.06 -0.01 0.10 0.03 -0.05 -0.09 -0.02 -0.01 -0.14 19 1 0.30 0.18 -0.46 -0.11 -0.08 0.07 -0.01 0.02 -0.19 4 5 6 A A A Frequencies -- 82.6903 129.9022 142.3001 Red. masses -- 6.3766 11.5121 5.1774 Frc consts -- 0.0257 0.1145 0.0618 IR Inten -- 4.6102 3.5223 35.2629 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 0.24 0.00 0.16 0.00 0.18 0.01 2 8 0.00 -0.13 0.00 -0.18 0.00 0.29 0.00 -0.19 -0.01 3 8 0.02 0.45 0.01 0.43 -0.02 -0.29 0.00 -0.19 0.00 4 6 -0.16 -0.01 0.09 -0.08 0.00 -0.10 -0.04 -0.01 0.11 5 6 -0.05 -0.09 -0.01 -0.06 0.01 -0.15 0.03 0.01 -0.04 6 6 0.05 -0.09 -0.01 -0.06 0.01 -0.15 -0.03 0.01 0.04 7 6 0.15 -0.01 -0.09 -0.10 0.00 -0.10 0.05 0.00 -0.11 8 6 0.08 0.07 -0.06 -0.19 0.00 0.08 0.05 -0.01 -0.10 9 6 -0.09 0.07 0.07 -0.18 -0.01 0.08 -0.04 -0.01 0.10 10 1 -0.28 -0.01 0.18 -0.04 0.01 -0.18 -0.10 -0.01 0.24 11 1 0.27 -0.01 -0.19 -0.07 0.00 -0.17 0.10 0.00 -0.24 12 1 0.15 0.14 -0.12 -0.25 -0.01 0.20 0.11 -0.02 -0.24 13 1 -0.17 0.13 0.15 -0.23 -0.01 0.19 -0.11 -0.03 0.24 14 6 0.07 -0.17 0.05 -0.11 0.02 -0.05 -0.11 0.02 0.23 15 1 -0.01 -0.22 0.11 -0.16 0.02 0.00 -0.13 -0.06 0.21 16 1 0.15 -0.17 0.08 -0.11 0.02 -0.03 -0.13 0.04 0.36 17 6 -0.08 -0.16 -0.07 -0.10 0.00 -0.04 0.11 0.03 -0.23 18 1 0.00 -0.22 -0.13 -0.15 0.01 0.01 0.13 -0.05 -0.22 19 1 -0.16 -0.16 -0.10 -0.10 0.00 -0.01 0.13 0.06 -0.36 7 8 9 A A A Frequencies -- 213.3077 225.1927 276.3013 Red. masses -- 5.1856 7.4570 4.3527 Frc consts -- 0.1390 0.2228 0.1958 IR Inten -- 5.4601 39.4855 37.9263 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.03 0.00 -0.01 0.32 0.01 0.11 0.00 -0.05 2 8 0.21 -0.01 -0.06 -0.03 -0.14 0.00 -0.22 0.00 0.08 3 8 0.13 -0.01 -0.18 -0.02 -0.13 0.02 -0.02 -0.01 0.20 4 6 -0.14 0.00 0.17 -0.02 -0.03 -0.08 -0.05 0.01 0.12 5 6 -0.13 -0.01 0.17 -0.03 -0.09 0.02 0.03 -0.01 0.02 6 6 -0.12 -0.02 0.16 0.06 -0.09 -0.08 0.03 0.01 0.02 7 6 -0.13 -0.01 0.18 0.06 -0.03 0.02 -0.05 -0.01 0.12 8 6 0.02 0.00 -0.14 -0.01 0.02 0.10 0.04 0.00 -0.06 9 6 0.03 0.01 -0.16 0.00 0.02 -0.05 0.04 0.00 -0.07 10 1 -0.23 -0.01 0.35 -0.01 -0.03 -0.20 -0.14 0.00 0.28 11 1 -0.22 -0.01 0.38 0.09 -0.04 0.07 -0.14 -0.01 0.29 12 1 0.11 0.01 -0.30 -0.06 0.06 0.25 0.07 0.00 -0.12 13 1 0.12 0.01 -0.34 0.02 0.06 -0.14 0.07 0.00 -0.13 14 6 -0.01 -0.06 -0.05 0.16 -0.13 -0.22 0.01 0.12 -0.17 15 1 -0.01 -0.03 -0.03 0.03 -0.05 -0.03 0.16 0.25 -0.26 16 1 0.03 -0.08 -0.16 0.22 -0.15 -0.36 -0.11 0.12 -0.29 17 6 -0.05 0.03 0.00 -0.15 -0.14 0.23 0.00 -0.12 -0.16 18 1 -0.02 0.02 -0.03 -0.04 -0.05 0.06 0.16 -0.23 -0.27 19 1 -0.01 0.05 -0.09 -0.22 -0.18 0.42 -0.12 -0.11 -0.27 10 11 12 A A A Frequencies -- 350.9755 406.5360 435.8071 Red. masses -- 3.4160 2.4788 2.6878 Frc consts -- 0.2479 0.2414 0.3008 IR Inten -- 34.8014 0.5853 1.5585 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.00 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.11 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.02 -0.01 0.02 0.02 0.09 -0.08 -0.01 0.08 5 6 0.06 -0.01 0.02 -0.03 0.13 0.06 -0.02 -0.12 0.08 6 6 0.06 0.00 0.02 0.04 0.13 -0.06 0.00 -0.12 -0.05 7 6 0.04 -0.02 -0.01 -0.02 0.02 -0.09 0.09 -0.01 -0.09 8 6 0.03 0.00 0.02 -0.07 -0.08 0.10 -0.07 0.08 0.13 9 6 0.03 0.00 0.02 0.07 -0.08 -0.11 0.07 0.08 -0.12 10 1 0.05 0.02 -0.04 0.10 0.01 0.16 -0.19 -0.01 0.07 11 1 0.05 -0.02 -0.04 -0.10 0.02 -0.16 0.23 -0.01 -0.15 12 1 0.03 0.00 0.03 -0.23 -0.13 0.35 -0.20 0.11 0.44 13 1 0.03 -0.01 0.03 0.22 -0.12 -0.35 0.21 0.12 -0.44 14 6 -0.07 0.23 -0.04 0.09 -0.04 0.08 -0.12 0.03 0.00 15 1 0.07 0.47 -0.07 -0.07 -0.24 0.15 -0.09 0.18 0.04 16 1 -0.30 0.25 -0.16 0.32 -0.06 0.16 -0.25 0.04 -0.09 17 6 -0.07 -0.23 -0.05 -0.09 -0.03 -0.08 0.12 0.03 -0.01 18 1 0.07 -0.46 -0.10 0.07 -0.23 -0.16 0.10 0.17 -0.03 19 1 -0.31 -0.24 -0.16 -0.32 -0.04 -0.15 0.27 0.04 0.03 13 14 15 A A A Frequencies -- 439.4568 480.2925 556.0891 Red. masses -- 2.8218 4.7119 6.8095 Frc consts -- 0.3211 0.6404 1.2407 IR Inten -- 40.4636 0.2557 1.0014 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.06 0.02 -0.11 0.17 0.11 0.05 -0.05 0.35 -0.01 5 6 -0.10 0.01 0.21 0.17 -0.02 0.09 0.16 0.02 0.06 6 6 -0.09 0.00 0.23 -0.18 -0.02 -0.08 0.16 -0.02 0.06 7 6 0.05 -0.02 -0.10 -0.16 0.11 -0.06 -0.05 -0.35 -0.02 8 6 -0.02 -0.01 0.03 -0.14 0.12 -0.10 -0.25 -0.02 -0.13 9 6 -0.04 -0.01 0.05 0.14 0.12 0.10 -0.25 0.03 -0.13 10 1 0.26 0.03 -0.49 0.10 0.10 -0.03 -0.06 0.33 0.04 11 1 0.23 -0.02 -0.47 -0.08 0.10 0.00 -0.06 -0.33 0.02 12 1 0.04 0.00 -0.08 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 13 1 0.00 -0.02 -0.01 0.17 -0.03 0.18 -0.14 -0.20 -0.06 14 6 0.01 0.00 -0.04 -0.11 -0.17 -0.06 0.15 0.04 0.08 15 1 0.02 0.11 0.00 -0.27 -0.35 0.02 0.15 0.05 0.08 16 1 0.07 -0.05 -0.32 0.11 -0.19 -0.02 0.13 0.04 0.09 17 6 -0.02 0.00 -0.04 0.11 -0.17 0.05 0.14 -0.04 0.08 18 1 -0.02 -0.13 0.01 0.27 -0.36 -0.04 0.15 -0.05 0.08 19 1 0.03 0.06 -0.34 -0.11 -0.19 0.00 0.13 -0.04 0.08 16 17 18 A A A Frequencies -- 705.6478 710.3583 727.5537 Red. masses -- 2.1755 1.2303 1.1451 Frc consts -- 0.6382 0.3658 0.3571 IR Inten -- 0.4098 3.0588 0.2854 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.00 2 8 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 -0.01 5 6 -0.09 -0.02 0.19 0.03 0.01 -0.05 0.03 0.01 -0.06 6 6 0.09 -0.02 -0.18 -0.04 0.01 0.08 -0.03 0.00 0.06 7 6 -0.01 -0.01 0.04 -0.01 0.01 0.01 0.01 0.00 0.00 8 6 0.03 0.00 -0.05 -0.02 0.00 0.03 0.01 -0.01 0.01 9 6 -0.04 0.00 0.06 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 10 1 0.22 0.00 -0.52 0.05 0.00 -0.10 -0.04 0.00 0.07 11 1 -0.13 -0.01 0.33 0.15 0.01 -0.33 -0.01 0.00 0.04 12 1 0.09 0.02 -0.14 0.08 0.00 -0.17 -0.01 0.01 0.06 13 1 -0.01 0.02 -0.03 0.09 0.00 -0.20 -0.04 0.00 0.04 14 6 -0.01 0.02 0.02 0.02 -0.03 -0.05 -0.02 0.01 0.04 15 1 -0.10 -0.02 0.10 0.26 -0.08 -0.31 -0.31 0.16 0.40 16 1 0.01 0.03 0.10 -0.16 0.05 0.28 0.26 -0.11 -0.56 17 6 0.03 0.04 -0.06 0.02 0.02 -0.04 0.01 0.01 -0.02 18 1 0.35 0.09 -0.40 0.26 0.14 -0.34 0.20 0.11 -0.26 19 1 -0.18 -0.04 0.25 -0.22 -0.11 0.47 -0.18 -0.09 0.38 19 20 21 A A A Frequencies -- 813.3877 819.1890 851.3488 Red. masses -- 1.2712 5.6496 3.0216 Frc consts -- 0.4955 2.2338 1.2903 IR Inten -- 69.0538 2.7614 6.8628 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.04 -0.01 0.06 -0.06 0.22 -0.03 0.10 0.15 0.07 5 6 0.03 -0.01 -0.05 0.10 0.01 0.07 -0.03 0.15 -0.05 6 6 0.02 0.01 -0.05 -0.11 0.01 -0.06 -0.03 -0.14 -0.06 7 6 -0.03 0.01 0.06 0.07 0.21 0.03 0.09 -0.15 0.06 8 6 -0.02 0.00 0.05 0.27 -0.17 0.13 0.05 -0.02 0.04 9 6 -0.03 0.00 0.04 -0.27 -0.16 -0.14 0.05 0.02 0.04 10 1 0.12 0.00 -0.26 0.06 0.20 0.09 0.23 0.14 0.08 11 1 0.12 0.01 -0.26 -0.07 0.20 -0.05 0.23 -0.15 0.08 12 1 0.25 0.00 -0.49 0.28 -0.06 0.17 0.18 0.10 -0.06 13 1 0.24 0.01 -0.50 -0.30 -0.04 -0.12 0.18 -0.10 -0.06 14 6 0.00 0.03 0.02 -0.13 -0.05 -0.08 -0.11 -0.11 -0.03 15 1 -0.18 0.00 0.19 -0.20 -0.25 -0.10 -0.12 0.13 0.09 16 1 0.16 -0.01 -0.12 -0.08 -0.04 0.11 -0.49 -0.06 -0.06 17 6 0.00 -0.03 0.02 0.13 -0.05 0.07 -0.11 0.12 -0.03 18 1 -0.16 -0.01 0.18 0.21 -0.25 0.07 -0.12 -0.13 0.08 19 1 0.15 0.01 -0.11 0.05 -0.04 -0.10 -0.48 0.08 -0.06 22 23 24 A A A Frequencies -- 895.1652 944.9137 953.2959 Red. masses -- 1.4942 1.5223 1.6067 Frc consts -- 0.7055 0.8008 0.8603 IR Inten -- 0.9220 5.7875 6.5690 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 4 6 -0.04 0.02 0.10 0.02 0.06 0.05 0.05 0.09 0.01 5 6 0.03 0.01 -0.07 -0.02 -0.01 0.00 -0.04 -0.02 0.04 6 6 -0.03 0.00 0.07 -0.02 0.01 0.01 0.04 -0.01 -0.04 7 6 0.04 0.03 -0.10 0.02 -0.07 0.05 -0.04 0.09 0.00 8 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 -0.01 -0.02 0.03 9 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 10 1 0.28 0.03 -0.48 0.13 0.06 -0.15 0.06 0.08 0.10 11 1 -0.28 0.02 0.48 0.13 -0.06 -0.14 -0.05 0.08 -0.12 12 1 -0.17 -0.04 0.31 -0.03 0.04 0.22 0.01 -0.14 -0.17 13 1 0.17 -0.03 -0.31 -0.03 -0.05 0.21 -0.02 -0.15 0.18 14 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 0.04 -0.08 0.07 15 1 0.13 0.08 -0.07 -0.30 -0.41 -0.02 0.28 0.39 0.02 16 1 -0.09 -0.02 -0.06 0.31 0.04 0.23 -0.32 -0.05 -0.23 17 6 -0.01 -0.03 -0.01 -0.05 -0.06 -0.07 -0.04 -0.07 -0.07 18 1 -0.12 0.08 0.08 -0.28 0.39 0.00 -0.28 0.41 0.00 19 1 0.09 -0.02 0.06 0.29 -0.06 0.22 0.32 -0.07 0.24 25 26 27 A A A Frequencies -- 960.2888 978.8922 985.8635 Red. masses -- 1.5745 5.3731 1.6935 Frc consts -- 0.8554 3.0335 0.9698 IR Inten -- 4.4700 181.2102 0.0556 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.08 0.00 -0.07 0.00 0.00 0.00 2 8 0.02 0.00 0.06 0.12 -0.01 0.33 0.00 0.00 0.00 3 8 -0.04 0.00 -0.03 -0.31 0.01 -0.16 0.00 0.00 0.00 4 6 0.06 0.03 -0.09 -0.03 -0.01 0.05 0.05 0.01 -0.08 5 6 -0.02 -0.01 0.02 0.03 0.01 -0.04 -0.01 0.00 0.02 6 6 -0.01 0.01 0.02 0.03 -0.01 -0.04 0.01 0.00 -0.02 7 6 0.06 -0.02 -0.09 -0.03 0.00 0.05 -0.05 0.01 0.08 8 6 -0.02 -0.01 0.07 0.01 0.01 -0.03 0.06 0.00 -0.13 9 6 -0.02 0.01 0.07 0.01 -0.01 -0.03 -0.06 0.00 0.13 10 1 -0.21 0.02 0.46 0.15 0.00 -0.23 -0.16 0.00 0.33 11 1 -0.22 -0.03 0.46 0.14 0.00 -0.23 0.16 0.01 -0.33 12 1 0.20 0.02 -0.33 -0.06 0.00 0.11 -0.27 -0.03 0.50 13 1 0.20 -0.01 -0.33 -0.07 0.00 0.12 0.27 -0.01 -0.50 14 6 -0.03 0.02 -0.02 -0.02 -0.04 0.06 0.01 -0.01 0.01 15 1 -0.01 -0.18 -0.12 0.25 0.05 -0.20 0.01 0.06 0.03 16 1 0.13 0.00 0.04 0.05 -0.11 -0.39 -0.04 0.00 -0.02 17 6 -0.03 -0.02 -0.02 -0.02 0.04 0.06 -0.01 -0.01 -0.01 18 1 -0.02 0.20 -0.11 0.23 -0.06 -0.19 -0.01 0.06 -0.03 19 1 0.14 -0.01 0.05 0.04 0.13 -0.38 0.05 0.00 0.02 28 29 30 A A A Frequencies -- 1044.0296 1054.7221 1100.0846 Red. masses -- 1.3825 1.2195 1.8350 Frc consts -- 0.8878 0.7993 1.3084 IR Inten -- 51.1291 1.3113 2.5778 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 5 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.03 0.01 6 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 7 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.02 0.06 0.01 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.16 -0.03 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 10 1 -0.06 -0.02 0.03 -0.03 -0.01 0.01 0.52 -0.07 0.28 11 1 -0.06 0.02 0.03 0.03 -0.01 -0.01 0.52 0.05 0.28 12 1 -0.02 -0.03 -0.02 0.01 0.03 0.02 0.02 0.32 0.01 13 1 -0.02 0.04 -0.02 -0.01 0.03 -0.02 0.02 -0.32 0.00 14 6 0.06 0.01 -0.05 -0.06 0.02 0.07 -0.01 0.01 -0.01 15 1 -0.28 0.16 0.38 0.32 -0.19 -0.43 -0.04 -0.04 0.00 16 1 -0.25 0.10 0.33 0.30 -0.09 -0.33 0.05 0.01 0.03 17 6 0.07 0.00 -0.06 0.06 0.02 -0.06 -0.01 -0.01 -0.01 18 1 -0.31 -0.19 0.42 -0.29 -0.18 0.39 -0.03 0.04 0.00 19 1 -0.28 -0.13 0.36 -0.28 -0.09 0.30 0.05 -0.01 0.03 31 32 33 A A A Frequencies -- 1163.9026 1193.4645 1230.4319 Red. masses -- 1.3749 1.0584 17.4593 Frc consts -- 1.0974 0.8882 15.5737 IR Inten -- 12.0419 2.4897 218.9377 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.01 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.02 -0.53 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.01 -0.21 4 6 0.00 -0.07 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 5 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 -0.01 0.00 0.00 6 6 -0.04 0.08 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.00 7 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.29 -0.06 0.15 -0.27 -0.01 -0.14 0.02 0.01 0.03 11 1 -0.29 -0.05 -0.15 -0.26 0.02 -0.14 0.02 -0.01 0.03 12 1 0.24 0.50 0.13 0.27 0.56 0.14 -0.01 -0.02 0.00 13 1 -0.23 0.51 -0.11 0.25 -0.57 0.12 -0.01 0.02 0.01 14 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.00 0.01 15 1 0.03 0.06 0.00 0.01 0.04 0.01 0.15 -0.09 -0.22 16 1 -0.18 -0.03 -0.07 -0.03 0.00 -0.01 0.09 -0.02 -0.03 17 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 18 1 -0.03 0.06 0.00 0.01 -0.04 0.01 0.14 0.08 -0.20 19 1 0.18 -0.03 0.07 -0.03 0.00 -0.01 0.09 0.02 -0.02 34 35 36 A A A Frequencies -- 1267.5674 1307.3079 1318.8618 Red. masses -- 1.3377 1.1635 1.1605 Frc consts -- 1.2664 1.1715 1.1893 IR Inten -- 0.0478 12.7626 42.0815 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.01 5 6 0.06 0.09 0.04 0.01 -0.05 0.00 0.05 0.01 0.02 6 6 -0.05 0.09 -0.03 -0.02 -0.05 0.00 0.05 -0.02 0.02 7 6 0.00 -0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 8 6 0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.04 -0.01 9 6 0.00 -0.03 0.00 0.01 -0.03 0.00 -0.01 -0.05 -0.01 10 1 -0.60 -0.02 -0.31 -0.02 0.02 -0.01 -0.18 -0.02 -0.09 11 1 0.60 -0.05 0.31 0.04 0.02 0.02 -0.17 0.03 -0.08 12 1 0.03 0.03 0.02 0.12 0.24 0.06 -0.04 -0.02 -0.02 13 1 -0.03 0.04 -0.01 -0.11 0.24 -0.05 -0.06 0.06 -0.03 14 6 0.00 -0.04 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 15 1 0.05 0.11 0.01 0.15 0.41 0.05 -0.16 -0.43 -0.04 16 1 -0.08 -0.01 -0.02 0.45 -0.01 0.28 -0.36 0.01 -0.24 17 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.02 0.01 18 1 -0.05 0.11 0.00 -0.12 0.36 -0.03 -0.17 0.49 -0.02 19 1 0.09 -0.02 0.02 -0.40 0.01 -0.24 -0.41 0.01 -0.27 37 38 39 A A A Frequencies -- 1351.2491 1381.4567 1436.8347 Red. masses -- 1.8331 1.8897 6.5331 Frc consts -- 1.9720 2.1248 7.9467 IR Inten -- 0.0113 0.2886 34.4236 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.07 -0.05 0.07 0.00 0.04 -0.17 -0.12 -0.09 5 6 0.06 0.07 0.04 0.04 0.08 0.02 0.17 0.36 0.09 6 6 -0.06 0.07 -0.04 0.04 -0.08 0.01 0.16 -0.37 0.08 7 6 0.09 -0.07 0.05 0.07 0.00 0.03 -0.17 0.13 -0.09 8 6 0.03 0.07 0.02 -0.02 0.14 -0.01 0.01 -0.17 0.00 9 6 -0.03 0.07 -0.02 -0.02 -0.14 -0.01 0.01 0.17 0.01 10 1 0.20 -0.05 0.10 -0.48 -0.01 -0.24 -0.04 -0.06 -0.02 11 1 -0.21 -0.04 -0.10 -0.48 0.03 -0.24 -0.04 0.06 -0.01 12 1 -0.19 -0.42 -0.11 -0.13 -0.14 -0.07 0.20 0.31 0.11 13 1 0.18 -0.42 0.09 -0.13 0.15 -0.07 0.19 -0.32 0.10 14 6 -0.05 -0.05 -0.02 -0.06 -0.02 -0.03 -0.04 0.03 -0.02 15 1 0.11 0.33 0.01 0.03 0.18 0.00 -0.02 -0.08 -0.03 16 1 0.20 -0.04 0.15 0.26 -0.04 0.15 0.27 -0.03 0.11 17 6 0.05 -0.05 0.01 -0.06 0.03 -0.03 -0.04 -0.03 -0.02 18 1 -0.10 0.34 0.01 0.03 -0.19 0.00 -0.02 0.08 -0.03 19 1 -0.21 -0.03 -0.16 0.26 0.03 0.15 0.27 0.02 0.11 40 41 42 A A A Frequencies -- 1602.1047 1680.6905 1682.3903 Red. masses -- 8.8212 9.6571 9.7621 Frc consts -- 13.3402 16.0721 16.2797 IR Inten -- 31.1510 2.8544 1.3834 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.18 0.06 -0.08 0.11 -0.04 0.05 -0.27 0.20 -0.14 5 6 0.32 -0.25 0.11 -0.32 0.14 -0.12 -0.31 0.18 -0.11 6 6 0.34 0.25 0.13 0.42 0.20 0.17 0.05 -0.01 0.02 7 6 -0.18 -0.05 -0.09 0.15 0.12 0.08 -0.26 -0.15 -0.13 8 6 0.09 0.07 0.05 -0.21 -0.18 -0.11 0.21 0.25 0.11 9 6 0.10 -0.08 0.05 -0.04 0.09 -0.02 0.28 -0.31 0.14 10 1 0.15 0.04 0.06 -0.06 -0.05 -0.02 -0.08 0.17 -0.02 11 1 0.16 -0.05 0.06 0.09 0.11 0.03 -0.01 -0.14 0.00 12 1 0.09 0.06 0.04 -0.09 0.08 -0.05 0.17 0.07 0.09 13 1 0.09 -0.06 0.04 -0.07 0.11 -0.03 0.18 0.01 0.10 14 6 -0.23 -0.20 -0.13 -0.33 -0.20 -0.13 -0.01 -0.01 0.00 15 1 -0.21 0.16 0.07 -0.20 0.12 -0.09 0.00 0.00 0.00 16 1 -0.05 -0.17 0.04 0.04 -0.19 0.05 0.02 -0.01 0.00 17 6 -0.21 0.21 -0.11 0.22 -0.15 0.08 0.26 -0.17 0.10 18 1 -0.20 -0.15 0.07 0.13 0.08 0.06 0.16 0.09 0.08 19 1 -0.05 0.16 0.04 -0.04 -0.13 -0.04 -0.02 -0.15 -0.04 43 44 45 A A A Frequencies -- 1741.5203 2698.9739 2702.2217 Red. masses -- 9.5975 1.0939 1.0951 Frc consts -- 17.1500 4.6948 4.7113 IR Inten -- 0.7122 22.5013 76.5986 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.37 -0.17 0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.11 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.37 -0.16 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.21 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.32 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.17 -0.04 0.00 0.03 0.00 0.00 0.03 0.00 11 1 0.07 -0.17 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 12 1 0.03 -0.27 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.04 -0.26 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 -0.03 -0.02 -0.01 -0.03 0.05 -0.04 0.02 -0.04 0.03 15 1 -0.02 0.00 0.01 0.46 -0.20 0.45 -0.33 0.14 -0.32 16 1 0.01 -0.03 0.00 -0.08 -0.42 0.05 0.06 0.33 -0.04 17 6 0.03 -0.03 0.01 0.03 0.03 0.03 0.03 0.05 0.04 18 1 0.02 0.00 -0.01 -0.35 -0.13 -0.33 -0.47 -0.17 -0.44 19 1 -0.01 -0.03 0.00 0.05 -0.31 -0.05 0.07 -0.44 -0.07 46 47 48 A A A Frequencies -- 2743.4949 2747.7516 2753.4137 Red. masses -- 1.0696 1.0689 1.0726 Frc consts -- 4.7432 4.7551 4.7908 IR Inten -- 50.3821 53.6653 81.0969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 8 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 9 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 10 1 0.00 0.47 0.01 0.00 0.58 0.01 -0.01 0.51 0.01 11 1 0.01 0.47 0.01 -0.02 -0.57 -0.01 0.02 0.52 0.01 12 1 0.42 -0.25 0.21 -0.32 0.19 -0.16 -0.37 0.22 -0.18 13 1 -0.42 -0.23 -0.22 -0.32 -0.18 -0.17 0.37 0.20 0.19 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.07 0.03 -0.06 16 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.12 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.02 0.01 0.02 0.03 0.01 0.03 0.06 0.03 0.06 19 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.11 -0.02 49 50 51 A A A Frequencies -- 2761.4705 2763.0427 2772.4335 Red. masses -- 1.0772 1.0561 1.0574 Frc consts -- 4.8398 4.7502 4.7885 IR Inten -- 249.5208 377.2306 34.1399 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 6 -0.04 0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 9 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.00 0.38 0.01 0.00 -0.07 0.00 0.00 -0.17 0.00 11 1 -0.01 -0.35 -0.01 0.00 -0.16 0.00 0.00 0.17 0.00 12 1 0.42 -0.25 0.21 0.12 -0.07 0.06 -0.13 0.08 -0.07 13 1 0.45 0.25 0.23 -0.03 -0.02 -0.01 -0.14 -0.08 -0.07 14 6 -0.01 -0.01 -0.01 0.03 0.03 0.01 -0.02 -0.03 -0.01 15 1 0.12 -0.07 0.12 -0.24 0.13 -0.24 0.24 -0.13 0.24 16 1 0.03 0.25 -0.04 -0.07 -0.57 0.09 0.06 0.51 -0.08 17 6 -0.01 0.01 0.00 -0.03 0.03 -0.01 -0.03 0.03 -0.01 18 1 0.07 0.03 0.07 0.25 0.12 0.25 0.27 0.13 0.26 19 1 0.01 -0.13 -0.03 0.06 -0.56 -0.11 0.06 -0.55 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.701012569.583922738.19353 X 0.99975 -0.00069 0.02237 Y 0.00053 0.99997 0.00711 Z -0.02238 -0.00710 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09377 0.03371 0.03163 Rotational constants (GHZ): 1.95382 0.70235 0.65910 1 imaginary frequencies ignored. Zero-point vibrational energy 345226.6 (Joules/Mol) 82.51113 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.00 98.64 118.97 186.90 204.74 (Kelvin) 306.90 324.00 397.54 504.97 584.91 627.03 632.28 691.03 800.09 1015.27 1022.05 1046.79 1170.28 1178.63 1224.90 1287.94 1359.52 1371.58 1381.64 1408.41 1418.44 1502.12 1517.51 1582.77 1674.59 1717.13 1770.31 1823.74 1880.92 1897.55 1944.14 1987.61 2067.28 2305.07 2418.14 2420.58 2505.66 3883.22 3887.89 3947.27 3953.40 3961.54 3973.14 3975.40 3988.91 Zero-point correction= 0.131490 (Hartree/Particle) Thermal correction to Energy= 0.142182 Thermal correction to Enthalpy= 0.143126 Thermal correction to Gibbs Free Energy= 0.094339 Sum of electronic and zero-point Energies= 0.134494 Sum of electronic and thermal Energies= 0.145187 Sum of electronic and thermal Enthalpies= 0.146131 Sum of electronic and thermal Free Energies= 0.097343 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.221 38.587 102.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.253 Vibrational 87.443 32.625 31.164 Vibration 1 0.597 1.971 4.310 Vibration 2 0.598 1.969 4.194 Vibration 3 0.600 1.961 3.826 Vibration 4 0.612 1.923 2.947 Vibration 5 0.616 1.911 2.773 Vibration 6 0.644 1.821 2.015 Vibration 7 0.650 1.803 1.917 Vibration 8 0.678 1.717 1.556 Vibration 9 0.728 1.573 1.162 Vibration 10 0.771 1.456 0.939 Vibration 11 0.796 1.392 0.840 Vibration 12 0.799 1.384 0.828 Vibration 13 0.837 1.294 0.709 Vibration 14 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.404855D-43 -43.392700 -99.915384 Total V=0 0.122547D+18 17.088303 39.347272 Vib (Bot) 0.518215D-57 -57.285490 -131.904715 Vib (Bot) 1 0.319303D+01 0.504202 1.160969 Vib (Bot) 2 0.300885D+01 0.478400 1.101557 Vib (Bot) 3 0.248949D+01 0.396110 0.912077 Vib (Bot) 4 0.156941D+01 0.195738 0.450702 Vib (Bot) 5 0.142803D+01 0.154737 0.356295 Vib (Bot) 6 0.929883D+00 -0.031572 -0.072697 Vib (Bot) 7 0.876444D+00 -0.057276 -0.131882 Vib (Bot) 8 0.697192D+00 -0.156648 -0.360695 Vib (Bot) 9 0.525343D+00 -0.279557 -0.643703 Vib (Bot) 10 0.436319D+00 -0.360195 -0.829381 Vib (Bot) 11 0.397989D+00 -0.400128 -0.921330 Vib (Bot) 12 0.393545D+00 -0.405006 -0.932561 Vib (Bot) 13 0.348131D+00 -0.458257 -1.055177 Vib (Bot) 14 0.280556D+00 -0.551981 -1.270983 Vib (V=0) 0.156860D+04 3.195514 7.357942 Vib (V=0) 1 0.373194D+01 0.571934 1.316927 Vib (V=0) 2 0.355011D+01 0.550242 1.266979 Vib (V=0) 3 0.303920D+01 0.482760 1.111595 Vib (V=0) 4 0.214714D+01 0.331860 0.764135 Vib (V=0) 5 0.201303D+01 0.303851 0.699642 Vib (V=0) 6 0.155579D+01 0.191950 0.441980 Vib (V=0) 7 0.150904D+01 0.178700 0.411471 Vib (V=0) 8 0.135795D+01 0.132883 0.305975 Vib (V=0) 9 0.122525D+01 0.088224 0.203144 Vib (V=0) 10 0.116361D+01 0.065806 0.151525 Vib (V=0) 11 0.113906D+01 0.056546 0.130202 Vib (V=0) 12 0.113630D+01 0.055493 0.127777 Vib (V=0) 13 0.110926D+01 0.045033 0.103691 Vib (V=0) 14 0.107333D+01 0.030735 0.070769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.912590D+06 5.960276 13.724042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006279517 -0.001009913 0.010110558 2 8 -0.000050658 -0.000016315 0.000011473 3 8 0.000114784 0.000033500 -0.000025381 4 6 0.000019863 -0.000006025 0.000001951 5 6 0.000033100 0.000015395 -0.000004576 6 6 -0.000039364 -0.000033001 -0.000009868 7 6 0.000045280 0.000023631 0.000011071 8 6 -0.000022894 -0.000022208 0.000015461 9 6 -0.000013108 0.000013257 -0.000006852 10 1 -0.000000929 0.000010279 -0.000000501 11 1 0.000001240 -0.000007264 -0.000012820 12 1 -0.000000618 0.000004322 -0.000005502 13 1 -0.000003723 -0.000000559 0.000002875 14 6 -0.002806113 -0.003638644 -0.006275877 15 1 0.000000913 -0.000017566 0.000055804 16 1 0.000003460 0.000002892 -0.000000428 17 6 -0.003551676 0.004567786 -0.003827382 18 1 -0.000006107 0.000070138 -0.000041460 19 1 -0.000002969 0.000010296 0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.010110558 RMS 0.002099882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005208405 RMS 0.000880580 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 --- 0.00385 0.00554 0.00668 0.00823 0.01031 Eigenvalues --- 0.01247 0.01281 0.01559 0.01992 0.02113 Eigenvalues --- 0.02240 0.02288 0.02483 0.02664 0.02931 Eigenvalues --- 0.02962 0.03055 0.03722 0.04630 0.05230 Eigenvalues --- 0.08825 0.09155 0.10362 0.10931 0.11049 Eigenvalues --- 0.11084 0.12697 0.14021 0.14724 0.14837 Eigenvalues --- 0.16137 0.23438 0.26056 0.26198 0.26252 Eigenvalues --- 0.27328 0.27453 0.27751 0.27971 0.31918 Eigenvalues --- 0.37023 0.39043 0.42290 0.47577 0.52487 Eigenvalues --- 0.61697 0.64748 0.64832 0.714011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 58.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097790 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68597 0.00004 0.00000 0.00007 0.00007 2.68604 R2 2.68991 -0.00043 0.00000 0.00017 0.00017 2.69008 R3 4.56088 0.00521 0.00000 0.00000 0.00000 4.56088 R4 4.67872 0.00170 0.00000 -0.00224 -0.00224 4.67649 R5 4.62151 0.00510 0.00000 0.00000 0.00000 4.62151 R6 4.68727 0.00148 0.00000 0.00290 0.00290 4.69017 R7 5.08784 0.00060 0.00000 0.00149 0.00149 5.08933 R8 2.76490 -0.00001 0.00000 0.00003 0.00003 2.76492 R9 2.55399 0.00001 0.00000 0.00002 0.00002 2.55401 R10 2.05985 0.00001 0.00000 0.00004 0.00004 2.05989 R11 2.77992 0.00057 0.00000 -0.00002 -0.00002 2.77989 R12 2.57352 0.00022 0.00000 -0.00002 -0.00002 2.57350 R13 2.76410 -0.00002 0.00000 -0.00007 -0.00007 2.76403 R14 2.57549 0.00032 0.00000 -0.00002 -0.00002 2.57547 R15 2.55418 0.00003 0.00000 0.00003 0.00003 2.55421 R16 2.05988 0.00001 0.00000 0.00005 0.00005 2.05993 R17 2.74507 0.00002 0.00000 0.00004 0.00004 2.74511 R18 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05909 R19 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R20 2.05188 0.00030 0.00000 -0.00014 -0.00014 2.05174 R21 2.04894 0.00000 0.00000 0.00002 0.00002 2.04896 R22 2.05046 0.00013 0.00000 -0.00004 -0.00004 2.05042 R23 2.04843 0.00001 0.00000 0.00010 0.00010 2.04854 A1 2.27852 0.00046 0.00000 0.00029 0.00029 2.27881 A2 2.43272 -0.00004 0.00000 -0.00149 -0.00149 2.43124 A3 2.43876 -0.00017 0.00000 -0.00082 -0.00082 2.43795 A4 1.44514 -0.00009 0.00000 0.00054 0.00054 1.44568 A5 0.89310 -0.00035 0.00000 0.00060 0.00060 0.89370 A6 2.12202 0.00004 0.00000 0.00007 0.00007 2.12210 A7 2.03991 -0.00002 0.00000 -0.00002 -0.00002 2.03989 A8 2.12118 -0.00002 0.00000 -0.00005 -0.00005 2.12112 A9 2.05441 -0.00007 0.00000 -0.00010 -0.00010 2.05431 A10 2.11663 -0.00019 0.00000 -0.00020 -0.00020 2.11643 A11 2.10090 0.00028 0.00000 0.00030 0.00030 2.10120 A12 2.05493 -0.00008 0.00000 0.00006 0.00006 2.05499 A13 2.09945 0.00033 0.00000 -0.00004 -0.00004 2.09941 A14 2.11715 -0.00022 0.00000 -0.00005 -0.00005 2.11710 A15 2.12189 0.00005 0.00000 0.00006 0.00006 2.12195 A16 2.04017 -0.00003 0.00000 -0.00004 -0.00004 2.04013 A17 2.12104 -0.00002 0.00000 -0.00002 -0.00002 2.12102 A18 2.10643 0.00003 0.00000 -0.00008 -0.00008 2.10635 A19 2.12483 -0.00001 0.00000 0.00006 0.00006 2.12489 A20 2.05192 -0.00002 0.00000 0.00002 0.00002 2.05194 A21 2.10636 0.00003 0.00000 -0.00001 -0.00001 2.10635 A22 2.12493 -0.00002 0.00000 0.00002 0.00002 2.12495 A23 2.05188 -0.00002 0.00000 -0.00001 -0.00001 2.05188 A24 2.17902 -0.00064 0.00000 0.00032 0.00032 2.17934 A25 2.12313 0.00022 0.00000 -0.00009 -0.00009 2.12304 A26 1.94792 0.00042 0.00000 -0.00014 -0.00014 1.94778 A27 1.29118 0.00179 0.00000 0.00101 0.00101 1.29219 A28 1.78564 0.00174 0.00000 0.00128 0.00128 1.78692 A29 2.18212 -0.00078 0.00000 0.00040 0.00040 2.18252 A30 2.12413 0.00030 0.00000 -0.00021 -0.00021 2.12392 A31 1.94829 0.00048 0.00000 -0.00035 -0.00035 1.94794 A32 1.31753 0.00186 0.00000 -0.00130 -0.00130 1.31623 D1 0.06920 0.00030 0.00000 0.00048 0.00048 0.06968 D2 -2.10331 0.00086 0.00000 0.00096 0.00096 -2.10235 D3 -0.06561 -0.00020 0.00000 0.00170 0.00170 -0.06391 D4 -2.68085 -0.00080 0.00000 0.00133 0.00133 -2.67952 D5 2.09646 -0.00054 0.00000 0.00006 0.00006 2.09652 D6 -0.01584 0.00008 0.00000 -0.00074 -0.00074 -0.01658 D7 -2.99742 -0.00019 0.00000 -0.00072 -0.00072 -2.99813 D8 3.13909 0.00008 0.00000 -0.00056 -0.00056 3.13853 D9 0.15752 -0.00019 0.00000 -0.00054 -0.00054 0.15698 D10 0.01918 -0.00008 0.00000 0.00012 0.00012 0.01930 D11 -3.12644 -0.00002 0.00000 0.00008 0.00008 -3.12636 D12 -3.13638 -0.00008 0.00000 -0.00007 -0.00007 -3.13645 D13 0.00119 -0.00003 0.00000 -0.00011 -0.00011 0.00108 D14 -0.00438 0.00000 0.00000 0.00100 0.00100 -0.00338 D15 -2.98464 -0.00021 0.00000 0.00121 0.00121 -2.98343 D16 2.97871 0.00022 0.00000 0.00092 0.00092 2.97963 D17 -0.00156 0.00001 0.00000 0.00114 0.00114 -0.00042 D18 -2.79830 -0.00031 0.00000 0.00108 0.00108 -2.79722 D19 0.06674 -0.00022 0.00000 0.00024 0.00024 0.06698 D20 0.50753 -0.00055 0.00000 0.00115 0.00115 0.50867 D21 -2.91061 -0.00046 0.00000 0.00030 0.00030 -2.91031 D22 0.02207 -0.00008 0.00000 -0.00069 -0.00069 0.02138 D23 -3.13305 -0.00008 0.00000 -0.00086 -0.00086 -3.13392 D24 3.00061 0.00019 0.00000 -0.00091 -0.00091 2.99970 D25 -0.15451 0.00018 0.00000 -0.00108 -0.00108 -0.15559 D26 -0.52809 0.00055 0.00000 0.00026 0.00026 -0.52783 D27 2.91052 0.00048 0.00000 -0.00017 -0.00017 2.91035 D28 2.78068 0.00032 0.00000 0.00047 0.00047 2.78114 D29 -0.06390 0.00024 0.00000 0.00005 0.00005 -0.06386 D30 -0.01984 0.00008 0.00000 0.00007 0.00007 -0.01977 D31 3.12586 0.00002 0.00000 -0.00009 -0.00009 3.12577 D32 3.13590 0.00009 0.00000 0.00025 0.00025 3.13615 D33 -0.00158 0.00003 0.00000 0.00009 0.00009 -0.00149 D34 -0.00114 0.00000 0.00000 0.00023 0.00023 -0.00091 D35 -3.13887 -0.00005 0.00000 0.00028 0.00028 -3.13860 D36 3.13651 0.00006 0.00000 0.00039 0.00039 3.13690 D37 -0.00123 0.00000 0.00000 0.00043 0.00043 -0.00079 D38 1.45193 0.00047 0.00000 -0.00047 -0.00047 1.45146 D39 1.69976 0.00013 0.00000 -0.00110 -0.00110 1.69865 D40 -1.96096 0.00053 0.00000 -0.00008 -0.00008 -1.96104 D41 -1.71313 0.00019 0.00000 -0.00072 -0.00072 -1.71385 D42 -1.42059 -0.00056 0.00000 -0.00076 -0.00076 -1.42135 D43 1.97356 -0.00064 0.00000 0.00000 0.00000 1.97357 Item Value Threshold Converged? 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