Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8708. 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 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTM IN_FINAL.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.08669 0.47988 0. C -3.02102 1.36224 0.19058 C -1.72661 0.86827 0.39294 C -1.49545 -0.52177 0.40225 C -2.57105 -1.40139 0.19735 C -3.85911 -0.9009 -0.00072 H -0.14306 1.79549 1.57272 H -5.09278 0.86625 -0.15292 H -3.19801 2.43716 0.17827 C -0.55569 1.79724 0.54577 C -0.12964 -1.04255 0.65083 H -2.4028 -2.47661 0.19862 H -4.68996 -1.58809 -0.15589 H -0.02619 -2.11189 0.38985 O 0.46364 1.41484 -0.38549 O 2.2955 -0.08689 0.62624 S 1.15466 -0.11527 -0.29066 H 0.112 -0.99309 1.73514 H -0.78042 2.84151 0.24873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1068 estimate D2E/DX2 ! ! R14 R(10,15) 1.4327 estimate D2E/DX2 ! ! R15 R(10,19) 1.1087 estimate D2E/DX2 ! ! R16 R(11,14) 1.1056 estimate D2E/DX2 ! ! R17 R(11,17) 1.8427 estimate D2E/DX2 ! ! R18 R(11,18) 1.112 estimate D2E/DX2 ! ! R19 R(15,17) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9578 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.011 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0305 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1483 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8583 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9931 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1342 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7766 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4192 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9129 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6591 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1841 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0125 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8024 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.246 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8998 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8542 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.5795 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.8648 estimate D2E/DX2 ! ! A21 A(3,10,19) 113.3998 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7221 estimate D2E/DX2 ! ! A23 A(7,10,19) 109.006 estimate D2E/DX2 ! ! A24 A(15,10,19) 102.7953 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.7272 estimate D2E/DX2 ! ! A26 A(4,11,17) 112.309 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.3664 estimate D2E/DX2 ! ! A28 A(14,11,17) 107.5115 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.6468 estimate D2E/DX2 ! ! A30 A(17,11,18) 108.9267 estimate D2E/DX2 ! ! A31 A(10,15,17) 119.907 estimate D2E/DX2 ! ! A32 A(11,17,15) 101.5542 estimate D2E/DX2 ! ! A33 A(11,17,16) 103.4676 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7503 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5695 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2273 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7407 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4625 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.425 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6041 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8853 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1209 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.5451 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6756 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2514 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4694 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.4581 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.0153 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0572 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 110.812 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -127.2969 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -13.5388 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -71.7319 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 50.1592 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 163.9173 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.6146 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.7542 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.3047 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.3265 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -165.8509 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -44.2172 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 77.5386 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.2351 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 136.8688 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -101.3754 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1703 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8006 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.8023 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1686 estimate D2E/DX2 ! ! D37 D(3,10,15,17) -60.9879 estimate D2E/DX2 ! ! D38 D(7,10,15,17) 62.6222 estimate D2E/DX2 ! ! D39 D(19,10,15,17) 178.483 estimate D2E/DX2 ! ! D40 D(4,11,17,15) 30.1708 estimate D2E/DX2 ! ! D41 D(4,11,17,16) 143.9757 estimate D2E/DX2 ! ! D42 D(14,11,17,15) 154.7369 estimate D2E/DX2 ! ! D43 D(14,11,17,16) -91.4582 estimate D2E/DX2 ! ! D44 D(18,11,17,15) -92.4023 estimate D2E/DX2 ! ! D45 D(18,11,17,16) 21.4026 estimate D2E/DX2 ! ! D46 D(10,15,17,11) 20.873 estimate D2E/DX2 ! ! D47 D(10,15,17,16) -88.1516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.086687 0.479876 0.000000 2 6 0 -3.021023 1.362238 0.190584 3 6 0 -1.726609 0.868274 0.392942 4 6 0 -1.495448 -0.521775 0.402246 5 6 0 -2.571045 -1.401388 0.197346 6 6 0 -3.859114 -0.900904 -0.000715 7 1 0 -0.143056 1.795487 1.572722 8 1 0 -5.092780 0.866251 -0.152916 9 1 0 -3.198005 2.437156 0.178266 10 6 0 -0.555691 1.797244 0.545771 11 6 0 -0.129641 -1.042554 0.650826 12 1 0 -2.402796 -2.476615 0.198618 13 1 0 -4.689955 -1.588090 -0.155891 14 1 0 -0.026187 -2.111893 0.389852 15 8 0 0.463642 1.414837 -0.385489 16 8 0 2.295501 -0.086888 0.626244 17 16 0 1.154657 -0.115273 -0.290656 18 1 0 0.112002 -0.993092 1.735144 19 1 0 -0.780417 2.841507 0.248729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423886 1.400163 0.000000 4 C 2.807067 2.433451 1.409169 0.000000 5 C 2.423896 2.800028 2.429546 1.404497 0.000000 6 C 1.399408 2.420910 2.798667 2.427557 1.396006 7 H 4.444830 3.221910 2.181569 2.927231 4.243442 8 H 1.088527 2.157817 3.410143 3.895590 3.409401 9 H 2.156961 1.089460 2.161593 3.421131 3.889455 10 C 3.808052 2.528488 1.502462 2.506310 3.796617 11 C 4.289473 3.788791 2.503612 1.482711 2.508956 12 H 3.408193 3.888324 3.418080 2.164750 1.088312 13 H 2.159796 3.407318 3.887977 3.413711 2.156250 14 H 4.832899 4.591115 3.431157 2.165030 2.649184 15 O 4.661357 3.532353 2.387862 2.865140 4.180926 16 O 6.437836 5.527675 4.140547 3.822381 5.059163 17 S 5.283027 4.455439 3.120315 2.769190 3.971535 18 H 4.775913 4.212967 2.940524 2.140713 3.119338 19 H 4.070699 2.685504 2.193109 3.441875 4.605556 6 7 8 9 10 6 C 0.000000 7 H 4.853382 0.000000 8 H 2.160540 5.323634 0.000000 9 H 3.407601 3.418912 2.483465 0.000000 10 C 4.300146 1.106752 4.684025 2.743423 0.000000 11 C 3.788607 2.984049 5.377944 4.663320 2.873501 12 H 2.154869 5.024484 4.305153 4.977742 4.668852 13 H 1.089312 5.925452 2.487180 4.305831 5.389337 14 H 4.038609 4.084172 5.902059 5.549689 3.947916 15 O 4.919037 2.085082 5.588279 3.843256 1.432662 16 O 6.239790 3.222688 7.490144 6.062185 3.418439 17 S 5.083226 2.967700 6.325570 5.067588 2.698633 18 H 4.334913 2.804926 5.840521 5.014640 3.105865 19 H 4.852447 1.803703 4.760192 2.452182 1.108702 11 12 13 14 15 11 C 0.000000 12 H 2.725483 0.000000 13 H 4.663139 2.479163 0.000000 14 H 1.105575 2.412025 4.724716 0.000000 15 O 2.732161 4.868372 5.969074 3.644024 0.000000 16 O 2.606763 5.288445 7.187624 3.089783 2.575750 17 S 1.842732 4.297767 6.028834 2.417432 1.681586 18 H 1.112018 3.299388 5.195077 1.755170 3.227825 19 H 3.958677 5.560310 5.921954 5.012479 1.996322 16 17 18 19 16 O 0.000000 17 S 1.463911 0.000000 18 H 2.611232 2.441631 0.000000 19 H 4.263717 3.574632 4.208324 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162111 0.438720 -0.139377 2 6 0 -2.066195 1.278126 0.072497 3 6 0 -0.787629 0.734784 0.247154 4 6 0 -0.603046 -0.661666 0.206980 5 6 0 -1.708899 -1.497503 -0.019026 6 6 0 -2.980875 -0.948007 -0.189218 7 1 0 0.834396 1.567695 1.444877 8 1 0 -4.155773 0.863322 -0.270682 9 1 0 -2.207195 2.358112 0.098429 10 6 0 0.414771 1.618552 0.422024 11 6 0 0.746302 -1.235756 0.426324 12 1 0 -1.576715 -2.577127 -0.055935 13 1 0 -3.835323 -1.601476 -0.360963 14 1 0 0.812064 -2.298307 0.128066 15 8 0 1.414102 1.234853 -0.530149 16 8 0 3.201826 -0.360840 0.414466 17 16 0 2.054190 -0.319712 -0.493432 18 1 0 0.997157 -1.231755 1.509671 19 1 0 0.223007 2.679319 0.162753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186875 0.6905412 0.5684723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668053231 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) = -0.788717779105E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907010 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110840 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018033 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846068 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810690 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562140 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699624 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779399 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845718 Mulliken charges: 1 1 C -0.167081 2 C -0.123440 3 C -0.102340 4 C 0.092990 5 C -0.206678 6 C -0.110840 7 H 0.136403 8 H 0.151021 9 H 0.149115 10 C -0.018033 11 C -0.611403 12 H 0.153932 13 H 0.146014 14 H 0.189310 15 O -0.562140 16 O -0.699624 17 S 1.220601 18 H 0.207911 19 H 0.154282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025675 3 C -0.102340 4 C 0.092990 5 C -0.052747 6 C 0.035174 10 C 0.272652 11 C -0.214182 15 O -0.562140 16 O -0.699624 17 S 1.220601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0868 Y= -0.8267 Z= -0.6332 Tot= 4.2174 N-N= 3.410668053231D+02 E-N=-6.103378687762D+02 KE=-3.436847685898D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014341 0.000017641 0.000131574 2 6 0.000019105 -0.000011052 0.000077861 3 6 -0.000013608 -0.000010014 -0.000041739 4 6 -0.000000536 -0.000015636 -0.000086610 5 6 -0.000049783 0.000018347 -0.000052071 6 6 -0.000012417 0.000022121 0.000066532 7 1 0.000002873 0.000001234 -0.000011701 8 1 0.000014400 -0.000003609 0.000021505 9 1 0.000005434 -0.000005575 0.000010997 10 6 0.000015360 -0.000020413 -0.000097895 11 6 0.000020409 -0.000081121 -0.000142310 12 1 -0.000007384 0.000006464 -0.000008978 13 1 0.000001324 0.000003870 0.000009269 14 1 -0.000004110 0.000041995 -0.000017898 15 8 0.000004075 -0.000076438 -0.000146715 16 8 -0.000231879 0.000128408 0.000184488 17 16 0.000260608 0.000007735 0.000171010 18 1 -0.000010973 -0.000020168 -0.000057071 19 1 0.000001442 -0.000003788 -0.000010249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260608 RMS 0.000074743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319695 RMS 0.000098872 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11132634D-05 EMin= 7.99275942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062070 RMS(Int)= 0.00007000 Iteration 2 RMS(Cart)= 0.00008536 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66294 -0.00002 0.00000 0.00029 0.00028 2.66323 R7 2.83924 0.00001 0.00000 -0.00019 -0.00018 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R9 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R14 2.70734 0.00000 0.00000 -0.00022 -0.00021 2.70712 R15 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R16 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R17 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R18 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R19 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R20 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A6 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A8 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A9 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A10 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A11 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A12 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10513 A13 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A14 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A19 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A20 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A21 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A22 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91390 A23 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A24 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.96746 0.00006 0.00000 0.00021 0.00021 1.96768 A26 1.96016 0.00022 0.00000 0.00345 0.00341 1.96357 A27 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A28 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A29 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A30 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A31 2.09277 -0.00024 0.00000 -0.00130 -0.00134 2.09143 A32 1.77246 0.00009 0.00000 0.00074 0.00068 1.77314 A33 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A34 1.91550 -0.00007 0.00000 -0.00208 -0.00206 1.91344 D1 -0.00994 -0.00007 0.00000 -0.00296 -0.00297 -0.01291 D2 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12728 D3 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D4 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D5 0.00742 0.00004 0.00000 0.00188 0.00188 0.00930 D6 -3.13468 0.00002 0.00000 0.00076 0.00076 -3.13392 D7 -3.13959 0.00001 0.00000 0.00067 0.00067 -3.13892 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00104 D9 0.00211 0.00002 0.00000 0.00045 0.00045 0.00256 D10 3.09875 0.00006 0.00000 0.00255 0.00255 3.10129 D11 -3.13593 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D12 -0.03929 0.00001 0.00000 0.00040 0.00040 -0.03890 D13 0.00819 0.00006 0.00000 0.00313 0.00313 0.01132 D14 -3.11468 0.00016 0.00000 0.00971 0.00972 -3.10497 D15 -3.08950 0.00002 0.00000 0.00114 0.00115 -3.08835 D16 0.07081 0.00012 0.00000 0.00773 0.00773 0.07854 D17 1.93403 -0.00009 0.00000 -0.01098 -0.01098 1.92306 D18 -2.22175 -0.00016 0.00000 -0.01145 -0.01146 -2.23321 D19 -0.23630 -0.00003 0.00000 -0.01019 -0.01020 -0.24649 D20 -1.25196 -0.00005 0.00000 -0.00894 -0.00893 -1.26089 D21 0.87544 -0.00012 0.00000 -0.00941 -0.00941 0.86603 D22 2.86090 0.00001 0.00000 -0.00815 -0.00815 2.85274 D23 -0.01073 -0.00009 0.00000 -0.00422 -0.00422 -0.01495 D24 3.13730 0.00000 0.00000 0.00046 0.00046 3.13776 D25 3.11200 -0.00019 0.00000 -0.01083 -0.01083 3.10118 D26 -0.02315 -0.00010 0.00000 -0.00615 -0.00615 -0.02930 D27 -2.89464 -0.00006 0.00000 0.00322 0.00323 -2.89142 D28 -0.77174 0.00014 0.00000 0.00643 0.00644 -0.76529 D29 1.35330 -0.00001 0.00000 0.00496 0.00496 1.35826 D30 0.26590 0.00004 0.00000 0.00988 0.00989 0.27579 D31 2.38881 0.00024 0.00000 0.01309 0.01311 2.40192 D32 -1.76933 0.00009 0.00000 0.01163 0.01163 -1.75771 D33 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D34 -3.13811 0.00006 0.00000 0.00285 0.00286 -3.13526 D35 3.13814 -0.00005 0.00000 -0.00293 -0.00293 3.13521 D36 -0.00294 -0.00003 0.00000 -0.00182 -0.00181 -0.00476 D37 -1.06444 0.00002 0.00000 -0.00585 -0.00583 -1.07027 D38 1.09296 0.00000 0.00000 -0.00582 -0.00581 1.08715 D39 3.11512 -0.00005 0.00000 -0.00632 -0.00631 3.10880 D40 0.52658 -0.00021 0.00000 -0.01701 -0.01701 0.50957 D41 2.51285 -0.00031 0.00000 -0.01948 -0.01949 2.49336 D42 2.70067 0.00001 0.00000 -0.01418 -0.01418 2.68649 D43 -1.59625 -0.00009 0.00000 -0.01665 -0.01665 -1.61290 D44 -1.61272 -0.00003 0.00000 -0.01566 -0.01565 -1.62837 D45 0.37355 -0.00013 0.00000 -0.01812 -0.01812 0.35542 D46 0.36430 0.00011 0.00000 0.01660 0.01659 0.38089 D47 -1.53854 0.00032 0.00000 0.01862 0.01863 -1.51991 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063828 0.001800 NO RMS Displacement 0.010617 0.001200 NO Predicted change in Energy=-2.071263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.087680 0.480333 0.008554 2 6 0 -3.020446 1.361952 0.192959 3 6 0 -1.724973 0.867535 0.386927 4 6 0 -1.493920 -0.522700 0.393502 5 6 0 -2.570777 -1.401348 0.190481 6 6 0 -3.860081 -0.900340 0.002086 7 1 0 -0.143563 1.801826 1.563529 8 1 0 -5.094758 0.867215 -0.136191 9 1 0 -3.197335 2.436911 0.184368 10 6 0 -0.554590 1.797638 0.535958 11 6 0 -0.129383 -1.045960 0.645390 12 1 0 -2.403156 -2.476662 0.190024 13 1 0 -4.692016 -1.587108 -0.148976 14 1 0 -0.025244 -2.113796 0.378841 15 8 0 0.467596 1.411357 -0.390388 16 8 0 2.287809 -0.074294 0.660020 17 16 0 1.164803 -0.114489 -0.278154 18 1 0 0.104873 -1.003803 1.731537 19 1 0 -0.779817 2.840135 0.233154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396511 0.000000 3 C 2.423938 1.400115 0.000000 4 C 2.807464 2.433601 1.409320 0.000000 5 C 2.423802 2.799649 2.429363 1.404586 0.000000 6 C 1.399322 2.420616 2.798601 2.427867 1.395997 7 H 4.440761 3.216895 2.181319 2.931868 4.246994 8 H 1.088501 2.157747 3.410147 3.895956 3.409336 9 H 2.156808 1.089450 2.161439 3.421207 3.889068 10 C 3.807384 2.527433 1.502364 2.507310 3.797088 11 C 4.289901 3.789589 2.504831 1.482974 2.508715 12 H 3.407987 3.887932 3.417947 2.164736 1.088300 13 H 2.159710 3.407053 3.887905 3.413951 2.156244 14 H 4.834254 4.592016 3.431833 2.165366 2.650057 15 O 4.666530 3.536831 2.389000 2.864019 4.180960 16 O 6.432643 5.518925 4.130865 3.817535 5.058399 17 S 5.293827 4.462974 3.123702 2.772466 3.978717 18 H 4.769574 4.210895 2.942485 2.139611 3.113197 19 H 4.069529 2.684597 2.192742 3.441557 4.604295 6 7 8 9 10 6 C 0.000000 7 H 4.853073 0.000000 8 H 2.160509 5.317601 0.000000 9 H 3.407301 3.410417 2.483328 0.000000 10 C 4.300043 1.106736 4.683011 2.741602 0.000000 11 C 3.788556 2.992168 5.378296 4.664254 2.877295 12 H 2.154703 5.029687 4.304957 4.977344 4.669744 13 H 1.089305 5.925029 2.487180 4.305568 5.389241 14 H 4.039851 4.092626 5.903529 5.550578 3.950216 15 O 4.922069 2.084172 5.594684 3.848873 1.432548 16 O 6.237931 3.201207 7.484831 6.051380 3.405695 17 S 5.093678 2.962412 6.337666 5.074625 2.697280 18 H 4.326958 2.821614 5.833119 5.013663 3.116468 19 H 4.851038 1.803552 4.758944 2.451400 1.108701 11 12 13 14 15 11 C 0.000000 12 H 2.724759 0.000000 13 H 4.662776 2.478932 0.000000 14 H 1.105516 2.412839 4.725965 0.000000 15 O 2.732696 4.867730 5.972492 3.641608 0.000000 16 O 2.605219 5.291260 7.187561 3.096586 2.573654 17 S 1.842685 4.304578 6.040498 2.417661 1.681339 18 H 1.111921 3.291776 5.185240 1.754651 3.235295 19 H 3.961659 5.559265 5.920456 5.013186 1.996560 16 17 18 19 16 O 0.000000 17 S 1.463874 0.000000 18 H 2.603334 2.439916 0.000000 19 H 4.252816 3.573904 4.219441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164559 0.441736 -0.126089 2 6 0 -2.065843 1.279212 0.078121 3 6 0 -0.786454 0.734196 0.240733 4 6 0 -0.603486 -0.662468 0.195616 5 6 0 -1.711891 -1.495982 -0.026990 6 6 0 -2.984835 -0.944793 -0.183865 7 1 0 0.837216 1.571227 1.432885 8 1 0 -4.158990 0.867734 -0.246373 9 1 0 -2.205584 2.359207 0.109483 10 6 0 0.416688 1.617838 0.410218 11 6 0 0.744469 -1.240723 0.414355 12 1 0 -1.581509 -2.575692 -0.067308 13 1 0 -3.841363 -1.596890 -0.350342 14 1 0 0.809178 -2.301278 0.109065 15 8 0 1.416212 1.230229 -0.539996 16 8 0 3.193799 -0.353368 0.437808 17 16 0 2.061342 -0.321588 -0.489263 18 1 0 0.990197 -1.245465 1.498774 19 1 0 0.224765 2.677584 0.146930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215435 0.6898750 0.5680273 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0683674299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000224 0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789051676425E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042500 0.000008023 -0.000076413 2 6 -0.000005640 0.000055046 0.000168215 3 6 0.000136779 -0.000201407 -0.000143860 4 6 0.000008742 0.000091473 0.000119938 5 6 -0.000007202 -0.000000183 0.000252235 6 6 -0.000009465 -0.000025960 0.000019013 7 1 -0.000031084 0.000026017 0.000098534 8 1 -0.000002811 -0.000001366 0.000040646 9 1 0.000000385 0.000011727 -0.000030027 10 6 0.000081837 0.000020452 0.000043983 11 6 -0.000050457 0.000024169 -0.000377315 12 1 0.000017775 -0.000002175 -0.000119380 13 1 0.000008216 -0.000003646 -0.000023854 14 1 -0.000042689 0.000060626 -0.000123226 15 8 -0.000101918 -0.000148848 -0.000302454 16 8 0.000063226 0.000056709 0.000244736 17 16 -0.000025999 0.000045816 0.000127978 18 1 -0.000014039 -0.000016126 0.000129182 19 1 0.000016844 -0.000000346 -0.000047930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377315 RMS 0.000106060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206908 RMS 0.000068596 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 5.0454D-01 1.8855D-01 Trust test= 1.61D+00 RLast= 6.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40415 Eigenvalues --- 0.41667 0.44338 0.45370 0.45859 0.46143 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.33611428D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67064 -1.67064 Iteration 1 RMS(Cart)= 0.02665861 RMS(Int)= 0.00045907 Iteration 2 RMS(Cart)= 0.00054125 RMS(Int)= 0.00010937 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 0.00005 -0.00032 0.00029 -0.00001 2.63901 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00007 2.05884 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00041 2.83864 R8 2.65428 -0.00002 0.00028 -0.00009 0.00017 2.65445 R9 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R10 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R14 2.70712 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R15 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R16 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R17 3.48217 -0.00013 -0.00015 -0.00083 -0.00104 3.48113 R18 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 R19 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A5 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09518 0.00000 0.00014 -0.00019 -0.00002 2.09516 A8 2.11289 -0.00005 -0.00217 -0.00173 -0.00372 2.10917 A9 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A10 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A11 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A12 2.10513 0.00003 -0.00128 -0.00242 -0.00352 2.10161 A13 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A15 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A16 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09264 0.00001 0.00000 0.00022 0.00021 2.09285 A18 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A19 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A20 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A21 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A22 1.91390 0.00000 -0.00186 0.00207 0.00026 1.91416 A23 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A24 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A25 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96587 A26 1.96357 0.00017 0.00570 0.00480 0.01010 1.97367 A27 1.92452 -0.00015 -0.00291 -0.00169 -0.00448 1.92003 A28 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A29 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 A30 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A31 2.09143 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 A32 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A33 1.80438 -0.00007 -0.00245 0.00008 -0.00227 1.80211 A34 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 D1 -0.01291 0.00001 -0.00496 0.00309 -0.00188 -0.01479 D2 3.12728 -0.00002 -0.00137 -0.00272 -0.00412 3.12317 D3 3.13531 0.00000 -0.00293 0.00189 -0.00104 3.13427 D4 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D5 0.00930 0.00001 0.00314 0.00069 0.00384 0.01313 D6 -3.13392 0.00002 0.00127 0.00268 0.00397 -3.12995 D7 -3.13892 0.00002 0.00112 0.00189 0.00300 -3.13593 D8 0.00104 0.00003 -0.00075 0.00388 0.00312 0.00417 D9 0.00256 -0.00003 0.00075 -0.00467 -0.00392 -0.00136 D10 3.10129 -0.00001 0.00425 -0.00619 -0.00198 3.09932 D11 -3.13763 0.00000 -0.00284 0.00115 -0.00168 -3.13931 D12 -0.03890 0.00001 0.00066 -0.00037 0.00026 -0.03864 D13 0.01132 0.00003 0.00523 0.00246 0.00771 0.01903 D14 -3.10497 0.00003 0.01623 -0.00025 0.01599 -3.08897 D15 -3.08835 0.00002 0.00191 0.00404 0.00599 -3.08237 D16 0.07854 0.00002 0.01292 0.00133 0.01427 0.09281 D17 1.92306 -0.00008 -0.01834 -0.00724 -0.02553 1.89753 D18 -2.23321 -0.00006 -0.01914 -0.00468 -0.02385 -2.25706 D19 -0.24649 -0.00005 -0.01703 -0.00695 -0.02399 -0.27048 D20 -1.26089 -0.00006 -0.01492 -0.00879 -0.02369 -1.28458 D21 0.86603 -0.00004 -0.01573 -0.00623 -0.02201 0.84402 D22 2.85274 -0.00003 -0.01362 -0.00850 -0.02215 2.83059 D23 -0.01495 -0.00001 -0.00705 0.00130 -0.00578 -0.02073 D24 3.13776 -0.00007 0.00077 -0.00876 -0.00802 3.12975 D25 3.10118 -0.00002 -0.01809 0.00410 -0.01397 3.08721 D26 -0.02930 -0.00007 -0.01027 -0.00596 -0.01620 -0.04550 D27 -2.89142 0.00003 0.00539 0.01397 0.01945 -2.87197 D28 -0.76529 0.00011 0.01076 0.01424 0.02514 -0.74015 D29 1.35826 0.00005 0.00829 0.01550 0.02378 1.38204 D30 0.27579 0.00003 0.01652 0.01119 0.02779 0.30358 D31 2.40192 0.00011 0.02190 0.01146 0.03347 2.43539 D32 -1.75771 0.00005 0.01942 0.01271 0.03211 -1.72560 D33 0.00471 -0.00001 0.00290 -0.00289 0.00003 0.00475 D34 -3.13526 -0.00002 0.00477 -0.00487 -0.00009 -3.13535 D35 3.13521 0.00005 -0.00490 0.00715 0.00226 3.13747 D36 -0.00476 0.00003 -0.00303 0.00516 0.00213 -0.00262 D37 -1.07027 -0.00002 -0.00974 -0.00865 -0.01824 -1.08851 D38 1.08715 -0.00002 -0.00971 -0.00710 -0.01677 1.07038 D39 3.10880 -0.00002 -0.01055 -0.00680 -0.01727 3.09154 D40 0.50957 -0.00017 -0.02842 -0.02342 -0.05186 0.45770 D41 2.49336 -0.00016 -0.03255 -0.02298 -0.05561 2.43776 D42 2.68649 -0.00009 -0.02369 -0.02397 -0.04765 2.63884 D43 -1.61290 -0.00007 -0.02782 -0.02353 -0.05139 -1.66429 D44 -1.62837 -0.00006 -0.02614 -0.02402 -0.05007 -1.67844 D45 0.35542 -0.00004 -0.03027 -0.02357 -0.05381 0.30161 D46 0.38089 0.00015 0.02772 0.02159 0.04925 0.43015 D47 -1.51991 0.00020 0.03112 0.02098 0.05217 -1.46774 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.157973 0.001800 NO RMS Displacement 0.026633 0.001200 NO Predicted change in Energy=-3.857974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088901 0.481570 0.027780 2 6 0 -3.018595 1.361473 0.202250 3 6 0 -1.720720 0.865969 0.377430 4 6 0 -1.490621 -0.524458 0.379831 5 6 0 -2.570365 -1.400927 0.182190 6 6 0 -3.861561 -0.898955 0.010211 7 1 0 -0.142657 1.822455 1.540803 8 1 0 -5.097613 0.869629 -0.101327 9 1 0 -3.194693 2.436630 0.198482 10 6 0 -0.551580 1.799438 0.512286 11 6 0 -0.128906 -1.055467 0.631487 12 1 0 -2.402962 -2.476228 0.171015 13 1 0 -4.694919 -1.584872 -0.136757 14 1 0 -0.026081 -2.117215 0.341886 15 8 0 0.473465 1.400864 -0.405379 16 8 0 2.264900 -0.040049 0.743616 17 16 0 1.187790 -0.111780 -0.245565 18 1 0 0.090244 -1.039785 1.721951 19 1 0 -0.778882 2.836111 0.191434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396505 0.000000 3 C 2.424521 1.400247 0.000000 4 C 2.808397 2.433717 1.409340 0.000000 5 C 2.423549 2.798601 2.428752 1.404674 0.000000 6 C 1.399229 2.420125 2.798751 2.428626 1.395972 7 H 4.433967 3.205503 2.181418 2.944973 4.257909 8 H 1.088466 2.157866 3.410664 3.896843 3.409221 9 H 2.156620 1.089490 2.161387 3.421227 3.888045 10 C 3.805807 2.524697 1.502145 2.509947 3.798262 11 C 4.290514 3.791589 2.508054 1.483094 2.506379 12 H 3.407561 3.886892 3.417359 2.164573 1.088311 13 H 2.159747 3.406748 3.888041 3.414508 2.156221 14 H 4.833099 4.590850 3.431100 2.164067 2.648009 15 O 4.674176 3.544749 2.390262 2.860254 4.178537 16 O 6.415240 5.492964 4.103673 3.804067 5.054402 17 S 5.316978 4.479362 3.131061 2.781242 3.996074 18 H 4.759201 4.211936 2.952834 2.136815 3.095178 19 H 4.065326 2.681602 2.191601 3.440275 4.600217 6 7 8 9 10 6 C 0.000000 7 H 4.855825 0.000000 8 H 2.160592 5.306228 0.000000 9 H 3.406800 3.390275 2.483240 0.000000 10 C 4.299927 1.107066 4.680542 2.736883 0.000000 11 C 3.787240 3.018192 5.378760 4.667042 2.888485 12 H 2.154334 5.046185 4.304657 4.976321 4.671767 13 H 1.089296 5.928505 2.487568 4.305292 5.389069 14 H 4.037953 4.119707 5.902382 5.549610 3.955421 15 O 4.924869 2.084459 5.604602 3.859125 1.432372 16 O 6.229697 3.146547 7.466461 6.019823 3.371912 17 S 5.116738 2.949994 6.363196 5.088981 2.693047 18 H 4.308903 2.877408 5.821002 5.019684 3.152208 19 H 4.846284 1.803629 4.754387 2.448628 1.108739 11 12 13 14 15 11 C 0.000000 12 H 2.720648 0.000000 13 H 4.660358 2.478367 0.000000 14 H 1.105328 2.409907 4.723402 0.000000 15 O 2.733405 4.861883 5.974861 3.631092 0.000000 16 O 2.602683 5.296394 7.183357 3.118430 2.570148 17 S 1.842133 4.319451 6.065319 2.416682 1.680444 18 H 1.112378 3.268769 5.162334 1.754698 3.260239 19 H 3.969949 5.555088 5.915078 5.012463 1.996120 16 17 18 19 16 O 0.000000 17 S 1.464169 0.000000 18 H 2.585680 2.436579 0.000000 19 H 4.223957 3.570550 4.256810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168264 0.449724 -0.097158 2 6 0 -2.063367 1.282068 0.094245 3 6 0 -0.782493 0.732617 0.228987 4 6 0 -0.604522 -0.664335 0.173390 5 6 0 -1.719060 -1.491984 -0.040876 6 6 0 -2.992972 -0.936447 -0.172277 7 1 0 0.847122 1.583585 1.403209 8 1 0 -4.163549 0.879428 -0.194727 9 1 0 -2.199187 2.362279 0.135296 10 6 0 0.422578 1.616383 0.381307 11 6 0 0.739936 -1.254615 0.382123 12 1 0 -1.592154 -2.571426 -0.096724 13 1 0 -3.853455 -1.584891 -0.332450 14 1 0 0.798738 -2.307120 0.049670 15 8 0 1.418433 1.217045 -0.567635 16 8 0 3.171415 -0.333159 0.495182 17 16 0 2.077980 -0.325989 -0.478542 18 1 0 0.975494 -1.290212 1.468691 19 1 0 0.229506 2.672610 0.104882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255135 0.6888837 0.5675369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977590980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 0.000518 0.000742 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789508957232E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033202 0.000050952 -0.000077829 2 6 -0.000098937 0.000022827 -0.000147923 3 6 0.000139187 -0.000371366 -0.000139587 4 6 -0.000027600 0.000446344 0.000294186 5 6 -0.000087592 -0.000115344 0.000035153 6 6 0.000013447 -0.000057503 -0.000023159 7 1 -0.000041024 -0.000009716 0.000025725 8 1 0.000004774 -0.000000187 0.000030236 9 1 -0.000021730 -0.000002952 0.000042417 10 6 0.000091741 0.000205720 0.000318805 11 6 0.000117539 0.000089140 -0.000287224 12 1 -0.000016200 -0.000027087 0.000038877 13 1 0.000007742 0.000002070 0.000011857 14 1 0.000000393 -0.000041715 -0.000263650 15 8 -0.000131039 -0.000287441 -0.000330217 16 8 0.000402477 -0.000060805 0.000282955 17 16 -0.000374564 0.000104133 -0.000036519 18 1 -0.000018703 -0.000016492 0.000246001 19 1 0.000006887 0.000069423 -0.000020102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446344 RMS 0.000164435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484264 RMS 0.000087269 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3214D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38991 0.40426 Eigenvalues --- 0.41664 0.44434 0.45408 0.45869 0.46143 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94959926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35730 -0.58963 0.23233 Iteration 1 RMS(Cart)= 0.01024851 RMS(Int)= 0.00007468 Iteration 2 RMS(Cart)= 0.00008283 RMS(Int)= 0.00003274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83882 R8 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R9 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R10 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R14 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R15 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R16 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R17 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R18 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A9 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09836 0.00008 0.00126 0.00136 0.00255 2.10091 A12 2.10161 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A13 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A14 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A15 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A18 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A20 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A21 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A22 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A23 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A24 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A25 1.96587 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A26 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A27 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A28 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A29 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A30 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A31 2.08719 0.00007 -0.00120 -0.00038 -0.00169 2.08550 A32 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A33 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A34 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 D1 -0.01479 0.00001 0.00002 -0.00107 -0.00105 -0.01584 D2 3.12317 0.00004 -0.00128 0.00259 0.00131 3.12448 D3 3.13427 -0.00003 0.00004 -0.00253 -0.00250 3.13177 D4 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D5 0.01313 -0.00002 0.00094 -0.00062 0.00031 0.01345 D6 -3.12995 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D7 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13417 D8 0.00417 0.00002 0.00122 -0.00001 0.00121 0.00538 D9 -0.00136 0.00002 -0.00150 0.00203 0.00053 -0.00083 D10 3.09932 0.00001 -0.00130 0.00213 0.00082 3.10014 D11 -3.13931 -0.00001 -0.00021 -0.00163 -0.00184 -3.14115 D12 -0.03864 -0.00002 0.00000 -0.00154 -0.00155 -0.04018 D13 0.01903 -0.00004 0.00203 -0.00131 0.00072 0.01976 D14 -3.08897 -0.00011 0.00346 -0.00306 0.00039 -3.08858 D15 -3.08237 -0.00003 0.00187 -0.00138 0.00051 -3.08186 D16 0.09281 -0.00010 0.00330 -0.00313 0.00017 0.09298 D17 1.89753 0.00001 -0.00657 0.00049 -0.00607 1.89146 D18 -2.25706 0.00002 -0.00586 0.00020 -0.00568 -2.26273 D19 -0.27048 -0.00003 -0.00620 -0.00008 -0.00628 -0.27676 D20 -1.28458 0.00000 -0.00639 0.00057 -0.00582 -1.29041 D21 0.84402 0.00001 -0.00568 0.00027 -0.00542 0.83859 D22 2.83059 -0.00004 -0.00602 0.00000 -0.00603 2.82456 D23 -0.02073 0.00003 -0.00109 -0.00038 -0.00147 -0.02220 D24 3.12975 0.00001 -0.00297 0.00278 -0.00019 3.12955 D25 3.08721 0.00010 -0.00247 0.00143 -0.00104 3.08617 D26 -0.04550 0.00009 -0.00436 0.00459 0.00023 -0.04526 D27 -2.87197 0.00016 0.00620 0.00904 0.01528 -2.85669 D28 -0.74015 0.00004 0.00748 0.00735 0.01487 -0.72528 D29 1.38204 0.00009 0.00734 0.00863 0.01597 1.39801 D30 0.30358 0.00008 0.00763 0.00725 0.01490 0.31848 D31 2.43539 -0.00004 0.00891 0.00556 0.01450 2.44989 D32 -1.72560 0.00002 0.00877 0.00684 0.01560 -1.71000 D33 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00570 D34 -3.13535 0.00000 -0.00070 0.00219 0.00150 -3.13386 D35 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D36 -0.00262 0.00001 0.00118 -0.00096 0.00022 -0.00240 D37 -1.08851 -0.00005 -0.00516 -0.00354 -0.00866 -1.09717 D38 1.07038 -0.00007 -0.00464 -0.00394 -0.00857 1.06180 D39 3.09154 -0.00002 -0.00470 -0.00346 -0.00814 3.08340 D40 0.45770 -0.00007 -0.01458 -0.00863 -0.02321 0.43450 D41 2.43776 0.00008 -0.01534 -0.00705 -0.02241 2.41535 D42 2.63884 -0.00016 -0.01373 -0.01009 -0.02382 2.61502 D43 -1.66429 0.00000 -0.01449 -0.00852 -0.02302 -1.68731 D44 -1.67844 -0.00007 -0.01425 -0.00958 -0.02380 -1.70225 D45 0.30161 0.00008 -0.01502 -0.00800 -0.02301 0.27860 D46 0.43015 0.00011 0.01374 0.00738 0.02110 0.45125 D47 -1.46774 0.00000 0.01431 0.00626 0.02059 -1.44715 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058615 0.001800 NO RMS Displacement 0.010244 0.001200 NO Predicted change in Energy=-6.987940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088864 0.482073 0.032295 2 6 0 -3.017586 1.361486 0.202479 3 6 0 -1.719116 0.865793 0.374193 4 6 0 -1.489444 -0.524503 0.376763 5 6 0 -2.570377 -1.400593 0.181863 6 6 0 -3.862024 -0.898507 0.014242 7 1 0 -0.142612 1.829735 1.533996 8 1 0 -5.098044 0.870474 -0.091744 9 1 0 -3.193694 2.436649 0.200285 10 6 0 -0.550718 1.800880 0.505235 11 6 0 -0.128271 -1.059404 0.624938 12 1 0 -2.403569 -2.476030 0.170614 13 1 0 -4.696067 -1.584309 -0.129163 14 1 0 -0.026590 -2.117209 0.320229 15 8 0 0.474561 1.397529 -0.410225 16 8 0 2.256141 -0.027122 0.774634 17 16 0 1.195958 -0.109205 -0.232468 18 1 0 0.086202 -1.059092 1.716994 19 1 0 -0.778540 2.835753 0.178465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396412 0.000000 3 C 2.424838 1.400436 0.000000 4 C 2.808708 2.433628 1.409141 0.000000 5 C 2.423346 2.798125 2.428609 1.404969 0.000000 6 C 1.399208 2.419933 2.798995 2.429081 1.395901 7 H 4.432178 3.202759 2.181672 2.948827 4.261141 8 H 1.088432 2.157768 3.410904 3.897108 3.409062 9 H 2.156366 1.089492 2.161530 3.421115 3.887581 10 C 3.805444 2.523919 1.502236 2.510999 3.799082 11 C 4.291116 3.793062 2.509989 1.483409 2.505316 12 H 3.407305 3.886459 3.417266 2.164852 1.088355 13 H 2.159791 3.406610 3.888265 3.414906 2.156165 14 H 4.831278 4.589253 3.430140 2.163296 2.646420 15 O 4.675332 3.545673 2.389617 2.858473 4.177524 16 O 6.408544 5.483411 4.093937 3.799355 5.053027 17 S 5.324383 4.483978 3.133100 2.784783 4.003078 18 H 4.758632 4.217399 2.960992 2.136508 3.087178 19 H 4.064409 2.680926 2.191742 3.440352 4.599708 6 7 8 9 10 6 C 0.000000 7 H 4.856643 0.000000 8 H 2.160618 5.302783 0.000000 9 H 3.406543 3.384705 2.482887 0.000000 10 C 4.300292 1.107128 4.679766 2.735420 0.000000 11 C 3.786786 3.028815 5.379285 4.668997 2.893789 12 H 2.154095 5.050777 4.304430 4.975901 4.673006 13 H 1.089274 5.929228 2.487759 4.305085 5.389423 14 H 4.036015 4.130988 5.900476 5.548203 3.957317 15 O 4.925233 2.085114 5.606526 3.861163 1.432464 16 O 6.226512 3.127070 7.459244 6.008390 3.360450 17 S 5.125138 2.944767 6.371344 5.092905 2.691376 18 H 4.302749 2.903647 5.819894 5.027756 3.170720 19 H 4.845568 1.803868 4.753256 2.448005 1.108893 11 12 13 14 15 11 C 0.000000 12 H 2.718496 0.000000 13 H 4.659287 2.478020 0.000000 14 H 1.105504 2.408561 4.721223 0.000000 15 O 2.733402 4.860604 5.975429 3.624652 0.000000 16 O 2.602582 5.298574 7.181565 3.128228 2.570515 17 S 1.841631 4.326769 6.074748 2.414991 1.679958 18 H 1.112918 3.255452 5.153082 1.755930 3.272747 19 H 3.974221 5.554802 5.914271 5.011722 1.996323 16 17 18 19 16 O 0.000000 17 S 1.464575 0.000000 18 H 2.581015 2.436031 0.000000 19 H 4.214352 3.569353 4.276057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168992 0.452858 -0.088398 2 6 0 -2.061859 1.283229 0.097901 3 6 0 -0.780780 0.732007 0.225226 4 6 0 -0.604924 -0.664890 0.166625 5 6 0 -1.721992 -1.490549 -0.044050 6 6 0 -2.995938 -0.933372 -0.167151 7 1 0 0.851056 1.586445 1.394302 8 1 0 -4.164375 0.884020 -0.177819 9 1 0 -2.196353 2.363447 0.142984 10 6 0 0.424877 1.615914 0.372913 11 6 0 0.738576 -1.260816 0.367575 12 1 0 -1.597026 -2.570130 -0.102403 13 1 0 -3.858124 -1.580536 -0.323137 14 1 0 0.794212 -2.308110 0.017978 15 8 0 1.418266 1.212491 -0.577024 16 8 0 3.163234 -0.326687 0.515481 17 16 0 2.083866 -0.326571 -0.474441 18 1 0 0.971259 -1.314086 1.454592 19 1 0 0.231694 2.671377 0.093052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259751 0.6886177 0.5673987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993607500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000285 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613796028E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032337 0.000100947 -0.000018637 2 6 -0.000119037 0.000001764 0.000023611 3 6 0.000106140 -0.000268789 -0.000123323 4 6 0.000039092 0.000329724 0.000113426 5 6 -0.000078667 -0.000069851 0.000140876 6 6 0.000069837 -0.000107129 -0.000024437 7 1 -0.000029190 -0.000020442 -0.000025658 8 1 -0.000002778 0.000001139 -0.000039775 9 1 0.000008134 0.000003529 -0.000028921 10 6 0.000004582 0.000154084 0.000225980 11 6 0.000040298 0.000077066 -0.000025690 12 1 0.000003770 -0.000001513 0.000018650 13 1 0.000002996 0.000003004 -0.000012985 14 1 -0.000000243 -0.000035668 -0.000182313 15 8 -0.000017140 -0.000218496 -0.000179175 16 8 0.000211581 -0.000050939 0.000158591 17 16 -0.000227082 0.000126218 -0.000086584 18 1 -0.000053161 -0.000017741 0.000046640 19 1 0.000008530 -0.000006909 0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329724 RMS 0.000106954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259360 RMS 0.000058002 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-6.99D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3223D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23075 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33025 0.33095 0.33465 0.34878 0.34892 Eigenvalues --- 0.34987 0.35011 0.36575 0.38762 0.40387 Eigenvalues --- 0.41696 0.44166 0.45325 0.45857 0.46185 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03578261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77483 -0.66412 -0.57890 0.46819 Iteration 1 RMS(Cart)= 0.00771113 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83882 0.00003 0.00017 -0.00011 0.00008 2.83889 R8 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.09550 -0.00001 0.00024 -0.00019 0.00004 2.09555 R16 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R17 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R18 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A9 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A12 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A15 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A20 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A21 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A22 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A23 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A24 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A26 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A27 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A28 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A29 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A30 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A31 2.08550 0.00005 -0.00115 -0.00023 -0.00136 2.08414 A32 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A33 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A34 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 D1 -0.01584 0.00004 0.00036 0.00134 0.00171 -0.01414 D2 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12501 D3 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D4 -0.01109 0.00000 -0.00065 0.00097 0.00032 -0.01077 D5 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13018 -0.00001 -0.00010 -0.00046 -0.00056 -3.13074 D7 -3.13417 -0.00002 0.00138 -0.00231 -0.00093 -3.13510 D8 0.00538 -0.00001 0.00150 -0.00184 -0.00034 0.00504 D9 -0.00083 -0.00001 -0.00024 0.00029 0.00005 -0.00078 D10 3.10014 -0.00001 -0.00078 0.00109 0.00032 3.10046 D11 -3.14115 0.00003 -0.00082 0.00204 0.00122 -3.13993 D12 -0.04018 0.00003 -0.00136 0.00285 0.00149 -0.03869 D13 0.01976 -0.00005 -0.00005 -0.00230 -0.00235 0.01741 D14 -3.08858 -0.00008 -0.00247 -0.00109 -0.00358 -3.09216 D15 -3.08186 -0.00004 0.00052 -0.00310 -0.00258 -3.08444 D16 0.09298 -0.00008 -0.00190 -0.00188 -0.00380 0.08918 D17 1.89146 0.00002 -0.00239 0.00090 -0.00150 1.88996 D18 -2.26273 0.00003 -0.00167 0.00001 -0.00167 -2.26440 D19 -0.27676 0.00000 -0.00275 0.00077 -0.00197 -0.27873 D20 -1.29041 0.00002 -0.00295 0.00171 -0.00125 -1.29165 D21 0.83859 0.00002 -0.00223 0.00081 -0.00142 0.83717 D22 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82284 D23 -0.02220 0.00006 0.00020 0.00271 0.00292 -0.01928 D24 3.12955 0.00001 -0.00125 0.00257 0.00132 3.13088 D25 3.08617 0.00011 0.00272 0.00152 0.00423 3.09040 D26 -0.04526 0.00005 0.00127 0.00138 0.00264 -0.04263 D27 -2.85669 0.00010 0.01248 0.00344 0.01592 -2.84077 D28 -0.72528 0.00001 0.01129 0.00276 0.01404 -0.71124 D29 1.39801 0.00007 0.01268 0.00333 0.01602 1.41403 D30 0.31848 0.00006 0.00999 0.00465 0.01465 0.33313 D31 2.44989 -0.00003 0.00880 0.00397 0.01276 2.46265 D32 -1.71000 0.00002 0.01020 0.00455 0.01474 -1.69526 D33 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D34 -3.13386 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D35 3.13716 0.00002 0.00138 -0.00096 0.00041 3.13756 D36 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D37 -1.09717 -0.00002 -0.00600 -0.00099 -0.00700 -1.10417 D38 1.06180 -0.00004 -0.00578 -0.00166 -0.00744 1.05437 D39 3.08340 -0.00001 -0.00526 -0.00152 -0.00679 3.07660 D40 0.43450 -0.00002 -0.01576 -0.00250 -0.01826 0.41624 D41 2.41535 0.00006 -0.01440 -0.00258 -0.01697 2.39837 D42 2.61502 -0.00010 -0.01709 -0.00306 -0.02015 2.59487 D43 -1.68731 -0.00001 -0.01573 -0.00314 -0.01887 -1.70618 D44 -1.70225 -0.00003 -0.01666 -0.00278 -0.01945 -1.72170 D45 0.27860 0.00006 -0.01530 -0.00286 -0.01816 0.26044 D46 0.45125 0.00003 0.01403 0.00169 0.01573 0.46697 D47 -1.44715 0.00000 0.01301 0.00225 0.01526 -1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039805 0.001800 NO RMS Displacement 0.007708 0.001200 NO Predicted change in Energy=-4.023882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088517 0.482515 0.033630 2 6 0 -3.016913 1.361659 0.201933 3 6 0 -1.718117 0.865906 0.372825 4 6 0 -1.488675 -0.524008 0.376375 5 6 0 -2.570649 -1.400241 0.186103 6 6 0 -3.862207 -0.898312 0.018652 7 1 0 -0.142302 1.833265 1.530732 8 1 0 -5.097537 0.871088 -0.091132 9 1 0 -3.192630 2.436881 0.197851 10 6 0 -0.550372 1.802116 0.502124 11 6 0 -0.127608 -1.062196 0.618860 12 1 0 -2.404192 -2.475770 0.176882 13 1 0 -4.696524 -1.584165 -0.122762 14 1 0 -0.027510 -2.116024 0.299165 15 8 0 0.474341 1.396124 -0.413105 16 8 0 2.249669 -0.018115 0.795104 17 16 0 1.201044 -0.106060 -0.224119 18 1 0 0.084633 -1.076433 1.711529 19 1 0 -0.778592 2.836172 0.172976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.425044 1.400659 0.000000 4 C 2.808869 2.433451 1.408729 0.000000 5 C 2.423209 2.797766 2.428394 1.405225 0.000000 6 C 1.399330 2.419831 2.799111 2.429346 1.395741 7 H 4.431529 3.201797 2.181679 2.949914 4.261509 8 H 1.088427 2.157670 3.411123 3.897273 3.408952 9 H 2.156184 1.089493 2.161658 3.420847 3.887223 10 C 3.805168 2.523478 1.502276 2.511389 3.799536 11 C 4.291554 3.794336 2.511540 1.483559 2.503997 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159930 3.406523 3.888362 3.415167 2.156054 14 H 4.828529 4.586967 3.428627 2.162285 2.644368 15 O 4.674819 3.545182 2.388659 2.857205 4.177401 16 O 6.403365 5.476543 4.086947 3.795586 5.051398 17 S 5.328444 4.486299 3.134096 2.787447 4.008598 18 H 4.760341 4.224069 2.968959 2.136143 3.079333 19 H 4.063832 2.680506 2.191939 3.440407 4.599874 6 7 8 9 10 6 C 0.000000 7 H 4.856500 0.000000 8 H 2.160756 5.301941 0.000000 9 H 3.406458 3.383108 2.482718 0.000000 10 C 4.300500 1.107035 4.679259 2.734416 0.000000 11 C 3.786071 3.035691 5.379765 4.670669 2.897696 12 H 2.153884 5.051420 4.304346 4.975562 4.673622 13 H 1.089255 5.929064 2.487986 4.305032 5.389615 14 H 4.033163 4.138456 5.897485 5.545916 3.958080 15 O 4.925089 2.085628 5.605814 3.860456 1.432659 16 O 6.223556 3.112922 7.453692 6.000194 3.352508 17 S 5.130605 2.940248 6.375313 5.094014 2.689985 18 H 4.298267 2.924129 5.822139 5.037365 3.186211 19 H 4.845500 1.803937 4.752325 2.446964 1.108916 11 12 13 14 15 11 C 0.000000 12 H 2.715948 0.000000 13 H 4.658052 2.477808 0.000000 14 H 1.105792 2.406863 4.718112 0.000000 15 O 2.733246 4.860618 5.975305 3.618614 0.000000 16 O 2.602424 5.299122 7.179456 3.135717 2.571310 17 S 1.841229 4.332904 6.080820 2.413116 1.679396 18 H 1.113182 3.241533 5.146054 1.757298 3.283212 19 H 3.977420 5.555117 5.914138 5.010418 1.996765 16 17 18 19 16 O 0.000000 17 S 1.464979 0.000000 18 H 2.578227 2.436130 0.000000 19 H 4.207655 3.568385 4.291944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168911 0.455359 -0.084701 2 6 0 -2.060465 1.284141 0.099753 3 6 0 -0.779426 0.731441 0.223490 4 6 0 -0.605164 -0.665161 0.163048 5 6 0 -1.724254 -1.489679 -0.043018 6 6 0 -2.997754 -0.931244 -0.163199 7 1 0 0.854202 1.585684 1.390217 8 1 0 -4.163853 0.887819 -0.172692 9 1 0 -2.193520 2.364525 0.145140 10 6 0 0.426621 1.615161 0.369515 11 6 0 0.737705 -1.265753 0.355250 12 1 0 -1.600703 -2.569433 -0.101524 13 1 0 -3.860998 -1.577432 -0.317235 14 1 0 0.790186 -2.307761 -0.011140 15 8 0 1.417682 1.209950 -0.582385 16 8 0 3.157259 -0.323281 0.528788 17 16 0 2.087653 -0.326077 -0.472261 18 1 0 0.969008 -1.335734 1.441885 19 1 0 0.233584 2.670628 0.089480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257664 0.6885827 0.5673914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1081757621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 0.000106 0.000218 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668819949E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024370 0.000081321 0.000030229 2 6 -0.000094607 -0.000008684 -0.000046004 3 6 0.000022072 -0.000049257 -0.000026068 4 6 0.000050286 0.000111863 0.000030402 5 6 -0.000098483 -0.000043898 -0.000001434 6 6 0.000060060 -0.000076856 -0.000011663 7 1 0.000004559 -0.000009242 -0.000005048 8 1 -0.000005956 -0.000009110 -0.000027867 9 1 0.000014268 0.000005729 0.000003986 10 6 -0.000046247 0.000066350 0.000046202 11 6 0.000009224 -0.000023403 0.000117913 12 1 0.000005769 0.000003531 0.000034901 13 1 -0.000011153 0.000008252 0.000009741 14 1 0.000009740 -0.000017708 -0.000044043 15 8 0.000073133 -0.000060989 -0.000030453 16 8 0.000002353 -0.000014053 -0.000006977 17 16 -0.000016583 0.000093666 -0.000024245 18 1 -0.000019019 -0.000011470 -0.000079345 19 1 0.000016214 -0.000046043 0.000029773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117913 RMS 0.000045582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081362 RMS 0.000022698 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.50D-06 DEPred=-4.02D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9387D-01 Trust test= 1.37D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02515 0.04110 0.06426 0.06495 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24541 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33571 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36619 0.38417 0.40339 Eigenvalues --- 0.41689 0.43962 0.45298 0.45833 0.46167 Eigenvalues --- 0.89669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79306137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52484 -0.66947 -0.03265 0.39609 -0.21881 Iteration 1 RMS(Cart)= 0.00228672 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00017 2.80369 R10 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R16 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R17 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R18 2.10361 -0.00008 -0.00008 -0.00027 -0.00034 2.10326 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76849 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A20 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A21 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A22 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A23 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A26 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A27 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A28 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A29 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 A30 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 D1 -0.01414 0.00001 0.00073 0.00005 0.00078 -0.01335 D2 3.12501 0.00001 0.00064 0.00045 0.00110 3.12611 D3 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D4 -0.01077 0.00001 0.00085 0.00025 0.00111 -0.00967 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13074 -0.00001 -0.00080 -0.00034 -0.00113 -3.13188 D7 -3.13510 -0.00001 -0.00113 -0.00001 -0.00113 -3.13624 D8 0.00504 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D9 -0.00078 0.00001 0.00074 0.00025 0.00100 0.00021 D10 3.10046 0.00001 0.00096 0.00060 0.00157 3.10202 D11 -3.13993 0.00001 0.00083 -0.00015 0.00068 -3.13925 D12 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D13 0.01741 -0.00002 -0.00202 -0.00039 -0.00241 0.01499 D14 -3.09216 -0.00003 -0.00264 -0.00065 -0.00329 -3.09545 D15 -3.08444 -0.00003 -0.00224 -0.00074 -0.00298 -3.08742 D16 0.08918 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D17 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D18 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D19 -0.27873 0.00001 0.00189 0.00005 0.00194 -0.27679 D20 -1.29165 0.00002 0.00243 0.00026 0.00269 -1.28897 D21 0.83717 0.00002 0.00188 0.00051 0.00241 0.83958 D22 2.82284 0.00001 0.00211 0.00040 0.00251 2.82535 D23 -0.01928 0.00002 0.00184 0.00023 0.00208 -0.01721 D24 3.13088 0.00002 0.00224 -0.00004 0.00221 3.13309 D25 3.09040 0.00003 0.00248 0.00049 0.00297 3.09336 D26 -0.04263 0.00003 0.00288 0.00022 0.00310 -0.03953 D27 -2.84077 0.00003 0.00340 0.00086 0.00424 -2.83652 D28 -0.71124 0.00001 0.00217 0.00105 0.00320 -0.70804 D29 1.41403 0.00002 0.00297 0.00095 0.00392 1.41795 D30 0.33313 0.00003 0.00277 0.00059 0.00335 0.33648 D31 2.46265 0.00001 0.00154 0.00078 0.00231 2.46496 D32 -1.69526 0.00001 0.00233 0.00069 0.00302 -1.69224 D33 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D34 -3.13563 0.00000 -0.00050 0.00020 -0.00031 -3.13594 D35 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D36 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D37 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10444 D38 1.05437 0.00000 -0.00096 0.00039 -0.00057 1.05379 D39 3.07660 0.00000 -0.00071 0.00022 -0.00049 3.07611 D40 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D41 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39779 D42 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D43 -1.70618 0.00000 -0.00111 -0.00037 -0.00147 -1.70765 D44 -1.72170 0.00000 -0.00131 -0.00044 -0.00176 -1.72346 D45 0.26044 0.00001 -0.00063 -0.00058 -0.00122 0.25922 D46 0.46697 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D47 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010497 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-5.316909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088377 0.482595 0.031850 2 6 0 -3.016901 1.361813 0.199887 3 6 0 -1.718199 0.866100 0.372659 4 6 0 -1.488713 -0.523693 0.377156 5 6 0 -2.571005 -1.400222 0.188837 6 6 0 -3.862322 -0.898423 0.019939 7 1 0 -0.142758 1.831733 1.532437 8 1 0 -5.097199 0.870999 -0.095116 9 1 0 -3.192373 2.437074 0.194466 10 6 0 -0.550612 1.802328 0.503732 11 6 0 -0.127336 -1.062345 0.617422 12 1 0 -2.404719 -2.475794 0.182437 13 1 0 -4.696831 -1.584302 -0.120225 14 1 0 -0.027601 -2.115311 0.294364 15 8 0 0.474286 1.397508 -0.411992 16 8 0 2.249970 -0.018259 0.794415 17 16 0 1.200973 -0.104668 -0.224621 18 1 0 0.085690 -1.079552 1.709709 19 1 0 -0.778630 2.836821 0.176265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808933 2.433498 1.408619 0.000000 5 C 2.423234 2.797817 2.428432 1.405391 0.000000 6 C 1.399447 2.419873 2.799145 2.429413 1.395647 7 H 4.431687 3.202688 2.181639 2.948610 4.259951 8 H 1.088439 2.157676 3.411228 3.897355 3.408920 9 H 2.156214 1.089498 2.161690 3.420815 3.887283 10 C 3.805279 2.523679 1.502319 2.511260 3.799667 11 C 4.291804 3.794794 2.511903 1.483651 2.503870 12 H 3.407263 3.886167 3.416979 2.165105 1.088369 13 H 2.159955 3.406498 3.888400 3.415304 2.156047 14 H 4.827829 4.586418 3.428274 2.162164 2.644124 15 O 4.674608 3.544581 2.388527 2.857820 4.178766 16 O 6.403672 5.477042 4.087338 3.795698 5.051569 17 S 5.328028 4.485670 3.133799 2.787853 4.009641 18 H 4.762179 4.226806 2.971073 2.136216 3.077971 19 H 4.064193 2.680684 2.192055 3.440586 4.600576 6 7 8 9 10 6 C 0.000000 7 H 4.855570 0.000000 8 H 2.160790 5.302681 0.000000 9 H 3.406586 3.384783 2.482903 0.000000 10 C 4.300643 1.106998 4.679470 2.734492 0.000000 11 C 3.786024 3.035322 5.380062 4.671111 2.898006 12 H 2.153860 5.049134 4.304359 4.975622 4.673678 13 H 1.089257 5.927914 2.487857 4.305100 5.389779 14 H 4.032520 4.138266 5.896658 5.545266 3.957938 15 O 4.925853 2.085689 5.605271 3.859129 1.432775 16 O 6.223714 3.113245 7.454055 6.000642 3.352953 17 S 5.130966 2.939816 6.374611 5.092894 2.689829 18 H 4.298247 2.925610 5.824464 5.040666 3.188180 19 H 4.846199 1.803812 4.752698 2.446688 1.108784 11 12 13 14 15 11 C 0.000000 12 H 2.715423 0.000000 13 H 4.657987 2.477930 0.000000 14 H 1.105916 2.406900 4.717580 0.000000 15 O 2.733591 4.862559 5.976350 3.618111 0.000000 16 O 2.602504 5.299068 7.179631 3.136081 2.571550 17 S 1.841354 4.334621 6.081472 2.412762 1.679201 18 H 1.112999 3.237929 5.145477 1.757507 3.284577 19 H 3.977726 5.555905 5.914941 5.010150 1.996864 16 17 18 19 16 O 0.000000 17 S 1.465024 0.000000 18 H 2.578413 2.436367 0.000000 19 H 4.207851 3.568178 4.293771 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168709 0.455783 -0.086399 2 6 0 -2.060239 1.284359 0.098205 3 6 0 -0.779370 0.731318 0.223618 4 6 0 -0.605308 -0.665213 0.163503 5 6 0 -1.724844 -1.489791 -0.041029 6 6 0 -2.998023 -0.931132 -0.162457 7 1 0 0.853976 1.582930 1.392586 8 1 0 -4.163414 0.888396 -0.176441 9 1 0 -2.192866 2.364837 0.142734 10 6 0 0.426718 1.614686 0.371857 11 6 0 0.737690 -1.266527 0.353235 12 1 0 -1.601620 -2.569701 -0.097198 13 1 0 -3.861556 -1.577158 -0.315561 14 1 0 0.789594 -2.307358 -0.016936 15 8 0 1.417955 1.210898 -0.580639 16 8 0 3.157463 -0.324628 0.528026 17 16 0 2.087582 -0.325229 -0.472799 18 1 0 0.969602 -1.340020 1.439321 19 1 0 0.234143 2.670671 0.093985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254793 0.6885694 0.5673295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009114659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000004 0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677488645E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025124 0.000040042 0.000013684 2 6 -0.000030846 -0.000024683 0.000001618 3 6 0.000014866 -0.000015877 0.000006274 4 6 0.000026925 0.000017542 -0.000009974 5 6 -0.000039742 0.000011937 -0.000005042 6 6 0.000038998 -0.000026099 0.000002220 7 1 0.000007361 -0.000005706 0.000009180 8 1 0.000000201 -0.000006919 -0.000008786 9 1 0.000009854 -0.000000317 -0.000005247 10 6 -0.000041950 -0.000009899 -0.000034733 11 6 -0.000044267 -0.000005853 0.000040823 12 1 0.000007472 0.000003609 0.000002787 13 1 -0.000006340 0.000005081 0.000005460 14 1 0.000002141 0.000011201 0.000002445 15 8 0.000031441 -0.000007831 0.000019587 16 8 -0.000043309 0.000000215 -0.000032071 17 16 0.000032231 0.000024129 0.000011035 18 1 0.000008233 -0.000004408 -0.000027661 19 1 0.000001609 -0.000006164 0.000008401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044267 RMS 0.000020555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053306 RMS 0.000010787 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.67D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33634 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38090 0.40369 Eigenvalues --- 0.41698 0.43767 0.45225 0.45795 0.46237 Eigenvalues --- 0.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19445132D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23196 -0.25865 -0.03972 0.08526 -0.01885 Iteration 1 RMS(Cart)= 0.00051881 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R16 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R17 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R18 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A20 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A21 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A22 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A23 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A26 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A27 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A28 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A29 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 A30 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A31 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D2 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D3 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D4 -0.00967 0.00000 0.00020 -0.00004 0.00015 -0.00951 D5 0.01117 0.00000 -0.00018 -0.00010 -0.00028 0.01089 D6 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D7 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D10 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D11 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D12 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D15 -3.08742 0.00000 -0.00054 -0.00004 -0.00059 -3.08801 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D18 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D19 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D20 -1.28897 0.00001 0.00060 0.00009 0.00068 -1.28828 D21 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D22 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D23 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D24 3.13309 0.00000 0.00034 0.00002 0.00035 3.13344 D25 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D26 -0.03953 0.00000 0.00033 0.00005 0.00037 -0.03915 D27 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D28 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D29 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D30 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33658 D31 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D32 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D33 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D34 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D35 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D36 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D37 -1.10444 0.00001 0.00036 0.00013 0.00048 -1.10396 D38 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D39 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D40 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D41 2.39779 0.00000 0.00076 -0.00005 0.00071 2.39850 D42 2.59285 0.00000 0.00075 -0.00011 0.00065 2.59350 D43 -1.70765 0.00000 0.00072 -0.00015 0.00058 -1.70708 D44 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D45 0.25922 -0.00001 0.00072 -0.00021 0.00050 0.25973 D46 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D47 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002062 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.831506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088318 0.482605 0.031450 2 6 0 -3.016895 1.361806 0.199459 3 6 0 -1.718252 0.866090 0.372637 4 6 0 -1.488750 -0.523648 0.377270 5 6 0 -2.571062 -1.400217 0.189201 6 6 0 -3.862311 -0.898447 0.020104 7 1 0 -0.142980 1.831082 1.532985 8 1 0 -5.097099 0.870941 -0.096039 9 1 0 -3.192235 2.437083 0.193659 10 6 0 -0.550740 1.802266 0.504203 11 6 0 -0.127363 -1.062206 0.617387 12 1 0 -2.404741 -2.475781 0.183249 13 1 0 -4.696899 -1.584292 -0.119774 14 1 0 -0.027613 -2.115156 0.294337 15 8 0 0.474358 1.397938 -0.411523 16 8 0 2.250218 -0.018729 0.793324 17 16 0 1.200691 -0.104494 -0.225161 18 1 0 0.086046 -1.079367 1.709531 19 1 0 -0.778712 2.836926 0.177324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405398 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794719 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827712 4.586291 3.428151 2.162105 2.644111 15 O 4.674620 3.544495 2.388578 2.858055 4.179129 16 O 6.403814 5.477319 4.087620 3.795778 5.051556 17 S 5.327678 4.485350 3.133628 2.787778 4.009578 18 H 4.762460 4.227041 2.971124 2.136288 3.078079 19 H 4.064185 2.680659 2.192049 3.440580 4.600657 6 7 8 9 10 6 C 0.000000 7 H 4.855159 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048408 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896512 5.545074 3.957765 15 O 4.926092 2.085625 5.605210 3.858753 1.432781 16 O 6.223728 3.113887 7.454230 6.000909 3.353354 17 S 5.130741 2.939895 6.374190 5.092428 2.689836 18 H 4.298420 2.924780 5.824841 5.040874 3.187808 19 H 4.846268 1.803800 4.752714 2.446474 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406892 4.717577 0.000000 15 O 2.733684 4.862989 5.976680 3.618292 0.000000 16 O 2.602439 5.298862 7.179636 3.135683 2.571436 17 S 1.841419 4.334621 6.081322 2.412752 1.679164 18 H 1.112932 3.237828 5.145665 1.757428 3.284310 19 H 3.977580 5.555975 5.915034 5.010086 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208164 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393325 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353372 12 1 0 -1.601598 -2.569752 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016803 15 8 0 1.418141 1.211265 -0.579901 16 8 0 3.157666 -0.325124 0.527277 17 16 0 2.087369 -0.325065 -0.473042 18 1 0 0.969879 -1.339907 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885916 0.5673344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030138565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677987298E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003611 0.000021184 0.000001093 2 6 -0.000023693 0.000006312 -0.000000441 3 6 0.000018470 -0.000005453 0.000004707 4 6 0.000016690 0.000002930 0.000000437 5 6 -0.000023225 -0.000008496 0.000000190 6 6 0.000007429 -0.000020739 -0.000001944 7 1 0.000004729 0.000001418 0.000008691 8 1 -0.000002140 -0.000002465 -0.000000674 9 1 0.000001774 0.000003218 -0.000002005 10 6 -0.000005840 0.000000860 -0.000014882 11 6 -0.000012733 -0.000008811 0.000002822 12 1 0.000003175 -0.000001982 -0.000003318 13 1 -0.000003482 0.000000953 0.000001840 14 1 0.000002807 -0.000001435 0.000002066 15 8 0.000007986 0.000002929 0.000004799 16 8 -0.000011519 0.000000074 -0.000012514 17 16 0.000015697 0.000008227 0.000009664 18 1 0.000005391 -0.000000014 -0.000000533 19 1 0.000002098 0.000001289 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023693 RMS 0.000008747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025154 RMS 0.000005039 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.99D-08 DEPred=-3.83D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15440 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22756 0.22861 Eigenvalues --- 0.23784 0.24544 0.31494 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34019 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36296 0.37993 0.40568 Eigenvalues --- 0.41684 0.43135 0.44991 0.45804 0.50502 Eigenvalues --- 0.88072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.37026383D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02172 0.02047 -0.06581 0.03063 -0.00701 Iteration 1 RMS(Cart)= 0.00007594 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R15 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R17 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R18 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A21 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A22 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A26 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A27 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A28 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A29 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A30 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D2 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D3 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D4 -0.00951 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D7 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D10 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D11 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D12 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D15 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D16 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D17 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D18 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D19 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D20 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D21 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D22 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D23 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D24 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D25 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D26 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D27 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D28 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D29 1.41795 0.00000 -0.00010 0.00009 -0.00001 1.41794 D30 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D31 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D32 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D33 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D34 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D35 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D36 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D37 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D38 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D39 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D40 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41599 D41 2.39850 0.00000 0.00023 -0.00013 0.00011 2.39860 D42 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D43 -1.70708 0.00000 0.00023 -0.00009 0.00014 -1.70693 D44 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D45 0.25973 0.00000 0.00023 -0.00014 0.00009 0.25982 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.431754D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7383 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,19) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7409 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4028 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.9 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.2465 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(17,11,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(10,15,17) 119.409 -DE/DX = 0.0 ! ! A32 A(11,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(11,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4387 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1348 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.533 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2531 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 81.2426 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -96.9588 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) -63.2522 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 60.3973 -DE/DX = 0.0 ! ! D39 D(19,10,15,17) 176.2657 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) 23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) 137.4237 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 148.5964 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -97.8084 -DE/DX = 0.0 ! ! D44 D(18,11,17,15) -98.7141 -DE/DX = 0.0 ! ! D45 D(18,11,17,16) 14.8812 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 26.6904 -DE/DX = 0.0 ! ! D47 D(10,15,17,16) -82.1144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088318 0.482605 0.031450 2 6 0 -3.016895 1.361806 0.199459 3 6 0 -1.718252 0.866090 0.372637 4 6 0 -1.488750 -0.523648 0.377270 5 6 0 -2.571062 -1.400217 0.189201 6 6 0 -3.862311 -0.898447 0.020104 7 1 0 -0.142980 1.831082 1.532985 8 1 0 -5.097099 0.870941 -0.096039 9 1 0 -3.192235 2.437083 0.193659 10 6 0 -0.550740 1.802266 0.504203 11 6 0 -0.127363 -1.062206 0.617387 12 1 0 -2.404741 -2.475781 0.183249 13 1 0 -4.696899 -1.584292 -0.119774 14 1 0 -0.027613 -2.115156 0.294337 15 8 0 0.474358 1.397938 -0.411523 16 8 0 2.250218 -0.018729 0.793324 17 16 0 1.200691 -0.104494 -0.225161 18 1 0 0.086046 -1.079367 1.709531 19 1 0 -0.778712 2.836926 0.177324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405398 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794719 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827712 4.586291 3.428151 2.162105 2.644111 15 O 4.674620 3.544495 2.388578 2.858055 4.179129 16 O 6.403814 5.477319 4.087620 3.795778 5.051556 17 S 5.327678 4.485350 3.133628 2.787778 4.009578 18 H 4.762460 4.227041 2.971124 2.136288 3.078079 19 H 4.064185 2.680659 2.192049 3.440580 4.600657 6 7 8 9 10 6 C 0.000000 7 H 4.855159 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048408 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896512 5.545074 3.957765 15 O 4.926092 2.085625 5.605210 3.858753 1.432781 16 O 6.223728 3.113887 7.454230 6.000909 3.353354 17 S 5.130741 2.939895 6.374190 5.092428 2.689836 18 H 4.298420 2.924780 5.824841 5.040874 3.187808 19 H 4.846268 1.803800 4.752714 2.446474 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406892 4.717577 0.000000 15 O 2.733684 4.862989 5.976680 3.618292 0.000000 16 O 2.602439 5.298862 7.179636 3.135683 2.571436 17 S 1.841419 4.334621 6.081322 2.412752 1.679164 18 H 1.112932 3.237828 5.145665 1.757428 3.284310 19 H 3.977580 5.555975 5.915034 5.010086 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208164 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393325 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353372 12 1 0 -1.601598 -2.569752 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016803 15 8 0 1.418141 1.211265 -0.579901 16 8 0 3.157666 -0.325124 0.527277 17 16 0 2.087369 -0.325065 -0.473042 18 1 0 0.969879 -1.339907 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885916 0.5673344 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611934 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 O -0.558790 16 O -0.703597 17 S 1.220340 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053985 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703597 17 S 1.220340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030138565D+02 E-N=-6.104234406313D+02 KE=-3.436857034394D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|YTS15|19-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-4.0883182959,0.4826053374,0.0314499006|C,-3.01689 45557,1.3618056235,0.1994594946|C,-1.7182521102,0.8660897696,0.3726365 975|C,-1.4887502943,-0.5236479683,0.3772701286|C,-2.5710620837,-1.4002 170192,0.189200774|C,-3.8623111422,-0.8984468616,0.0201044211|H,-0.142 979551,1.8310822943,1.5329849095|H,-5.0970985189,0.8709405033,-0.09603 94741|H,-3.1922350337,2.4370832792,0.1936593885|C,-0.5507403669,1.8022 660397,0.5042034736|C,-0.1273627188,-1.0622057829,0.6173866942|H,-2.40 47410061,-2.4757808163,0.1832490703|H,-4.6968987868,-1.5842918484,-0.1 197739452|H,-0.0276130451,-2.1151559472,0.2943368233|O,0.4743576979,1. 3979376387,-0.4115231642|O,2.2502182238,-0.0187286293,0.7933239834|S,1 .2006909687,-0.1044941336,-0.2251613184|H,0.0860459017,-1.0793669356,1 .7095309272|H,-0.7787124126,2.836926307,0.1773243155||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0789678|RMSD=6.713e-009|RMSF=8.747e-006|Dipol e=-1.5401137,-0.4386505,-0.3392831|PG=C01 [X(C8H8O2S1)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 21:01:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0883182959,0.4826053374,0.0314499006 C,0,-3.0168945557,1.3618056235,0.1994594946 C,0,-1.7182521102,0.8660897696,0.3726365975 C,0,-1.4887502943,-0.5236479683,0.3772701286 C,0,-2.5710620837,-1.4002170192,0.189200774 C,0,-3.8623111422,-0.8984468616,0.0201044211 H,0,-0.142979551,1.8310822943,1.5329849095 H,0,-5.0970985189,0.8709405033,-0.0960394741 H,0,-3.1922350337,2.4370832792,0.1936593885 C,0,-0.5507403669,1.8022660397,0.5042034736 C,0,-0.1273627188,-1.0622057829,0.6173866942 H,0,-2.4047410061,-2.4757808163,0.1832490703 H,0,-4.6968987868,-1.5842918484,-0.1197739452 H,0,-0.0276130451,-2.1151559472,0.2943368233 O,0,0.4743576979,1.3979376387,-0.4115231642 O,0,2.2502182238,-0.0187286293,0.7933239834 S,0,1.2006909687,-0.1044941336,-0.2251613184 H,0,0.0860459017,-1.0793669356,1.7095309272 H,0,-0.7787124126,2.836926307,0.1773243155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.8414 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0448 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0538 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.962 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7383 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5738 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.917 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 113.3231 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.7409 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.9913 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4028 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 113.5125 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.9 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 107.2465 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.7547 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 108.5863 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 119.409 calculate D2E/DX2 analytically ! ! A32 A(11,17,15) 101.781 calculate D2E/DX2 analytically ! ! A33 A(11,17,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4602 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.848 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1186 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3821 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4387 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -129.6133 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -15.8263 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.8131 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 48.1348 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 161.9219 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.533 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2531 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2433 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -162.5137 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 81.2426 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 19.2849 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 141.2276 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -96.9588 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7437 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1725 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,17) -63.2522 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,17) 60.3973 calculate D2E/DX2 analytically ! ! D39 D(19,10,15,17) 176.2657 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,15) 23.8284 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,16) 137.4237 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,15) 148.5964 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,16) -97.8084 calculate D2E/DX2 analytically ! ! D44 D(18,11,17,15) -98.7141 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,16) 14.8812 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) 26.6904 calculate D2E/DX2 analytically ! ! D47 D(10,15,17,16) -82.1144 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088318 0.482605 0.031450 2 6 0 -3.016895 1.361806 0.199459 3 6 0 -1.718252 0.866090 0.372637 4 6 0 -1.488750 -0.523648 0.377270 5 6 0 -2.571062 -1.400217 0.189201 6 6 0 -3.862311 -0.898447 0.020104 7 1 0 -0.142980 1.831082 1.532985 8 1 0 -5.097099 0.870941 -0.096039 9 1 0 -3.192235 2.437083 0.193659 10 6 0 -0.550740 1.802266 0.504203 11 6 0 -0.127363 -1.062206 0.617387 12 1 0 -2.404741 -2.475781 0.183249 13 1 0 -4.696899 -1.584292 -0.119774 14 1 0 -0.027613 -2.115156 0.294337 15 8 0 0.474358 1.397938 -0.411523 16 8 0 2.250218 -0.018729 0.793324 17 16 0 1.200691 -0.104494 -0.225161 18 1 0 0.086046 -1.079367 1.709531 19 1 0 -0.778712 2.836926 0.177324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405398 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794719 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827712 4.586291 3.428151 2.162105 2.644111 15 O 4.674620 3.544495 2.388578 2.858055 4.179129 16 O 6.403814 5.477319 4.087620 3.795778 5.051556 17 S 5.327678 4.485350 3.133628 2.787778 4.009578 18 H 4.762460 4.227041 2.971124 2.136288 3.078079 19 H 4.064185 2.680659 2.192049 3.440580 4.600657 6 7 8 9 10 6 C 0.000000 7 H 4.855159 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048408 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896512 5.545074 3.957765 15 O 4.926092 2.085625 5.605210 3.858753 1.432781 16 O 6.223728 3.113887 7.454230 6.000909 3.353354 17 S 5.130741 2.939895 6.374190 5.092428 2.689836 18 H 4.298420 2.924780 5.824841 5.040874 3.187808 19 H 4.846268 1.803800 4.752714 2.446474 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406892 4.717577 0.000000 15 O 2.733684 4.862989 5.976680 3.618292 0.000000 16 O 2.602439 5.298862 7.179636 3.135683 2.571436 17 S 1.841419 4.334621 6.081322 2.412752 1.679164 18 H 1.112932 3.237828 5.145665 1.757428 3.284310 19 H 3.977580 5.555975 5.915034 5.010086 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208164 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086912 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724864 -1.489828 -0.040693 6 6 0 -2.997967 -0.931182 -0.162411 7 1 0 0.853676 1.582201 1.393325 8 1 0 -4.163277 0.888362 -0.177551 9 1 0 -2.192703 2.364849 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353372 12 1 0 -1.601598 -2.569752 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016803 15 8 0 1.418141 1.211265 -0.579901 16 8 0 3.157666 -0.325124 0.527277 17 16 0 2.087369 -0.325065 -0.473042 18 1 0 0.969879 -1.339907 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885916 0.5673344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030138565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\exo\EX3_EXO_P_OPTMIN_FINAL.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) = -0.789677987277E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 O -0.558790 16 O -0.703597 17 S 1.220340 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703597 17 S 1.220340 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210340 5 C -0.271628 6 C -0.104364 7 H 0.108385 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.214073 15 O -0.760381 16 O -0.817162 17 S 1.587655 18 H 0.207808 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067779 3 C -0.146029 4 C 0.210340 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 O -0.760381 16 O -0.817162 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030138565D+02 E-N=-6.104234406499D+02 KE=-3.436857034361D+01 Exact polarizability: 142.008 -3.483 102.852 8.206 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2942 -1.2575 -0.9208 0.0711 0.3039 0.7669 Low frequencies --- 46.1231 115.6796 147.1055 Diagonal vibrational polarizability: 36.8174461 35.3994579 54.1961074 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 -- 46.1230 115.6796 147.1055 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 15 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 16 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 17 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 18 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 19 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5537 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 10 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 11 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 3 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 7 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 8 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 11 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 19 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4809 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.00 0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8812 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7707 881.2998 902.3465 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 15 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 16 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 19 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4591 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4035 150.8181 78.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 0.03 0.03 0.01 2 6 0.06 0.02 0.00 0.12 -0.01 0.01 -0.04 0.01 0.01 3 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 0.02 -0.06 -0.04 4 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 0.02 0.00 0.06 5 6 0.08 0.04 -0.01 0.11 0.03 0.02 -0.03 0.05 -0.01 6 6 -0.03 0.06 0.01 -0.03 0.11 0.01 0.02 -0.03 0.00 7 1 -0.09 0.09 0.04 -0.29 0.03 0.12 0.21 0.01 -0.04 8 1 0.03 0.05 0.00 0.11 0.21 0.03 -0.03 -0.11 -0.02 9 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 0.08 0.03 -0.01 10 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 -0.16 0.10 0.14 11 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 -0.03 -0.01 -0.03 12 1 -0.09 0.02 0.08 -0.21 0.00 -0.04 0.11 0.05 0.07 13 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 0.01 14 1 0.60 0.03 -0.04 0.21 0.03 -0.10 0.52 0.04 -0.06 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 0.13 -0.08 -0.09 16 8 -0.09 0.00 -0.07 0.33 0.00 0.29 0.05 0.00 0.05 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 -0.03 0.00 -0.03 18 1 -0.65 0.06 0.12 -0.10 -0.11 0.03 -0.59 0.06 0.11 19 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 -0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1104.0494 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 14 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7805 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 12 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 14 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.9273 1265.1450 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8427 18.3201 26.1507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 8 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 14 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 15 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4453 39.6196 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.01 0.14 -0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.09 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 15 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.05 0.14 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2006 1532.3525 1638.8132 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 43 44 45 A A A Frequencies -- 1649.9504 2652.9850 2655.3725 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7489 87.7251 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.02 -0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 19 1 0.12 0.02 -0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2720.0087 2734.2796 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7786 13.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1063 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7525 213.3215 135.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.066532620.916543181.08882 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643981D-46 -46.191127 -106.359000 Total V=0 0.153439D+17 16.185935 37.269494 Vib (Bot) 0.843708D-60 -60.073808 -138.325054 Vib (Bot) 1 0.448362D+01 0.651628 1.500430 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303440 Vib (V=0) 1 0.501141D+01 0.699960 1.611717 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003612 0.000021184 0.000001091 2 6 -0.000023692 0.000006311 -0.000000442 3 6 0.000018470 -0.000005451 0.000004708 4 6 0.000016690 0.000002929 0.000000437 5 6 -0.000023225 -0.000008497 0.000000191 6 6 0.000007429 -0.000020738 -0.000001944 7 1 0.000004729 0.000001418 0.000008691 8 1 -0.000002140 -0.000002465 -0.000000674 9 1 0.000001774 0.000003218 -0.000002005 10 6 -0.000005841 0.000000860 -0.000014882 11 6 -0.000012735 -0.000008810 0.000002820 12 1 0.000003175 -0.000001982 -0.000003318 13 1 -0.000003482 0.000000953 0.000001840 14 1 0.000002807 -0.000001435 0.000002066 15 8 0.000007986 0.000002928 0.000004799 16 8 -0.000011521 0.000000077 -0.000012516 17 16 0.000015700 0.000008226 0.000009667 18 1 0.000005391 -0.000000014 -0.000000533 19 1 0.000002098 0.000001289 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023692 RMS 0.000008747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025154 RMS 0.000005039 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010474 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R17 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R18 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A21 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A22 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A26 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A27 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A28 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A29 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D2 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D3 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D4 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D11 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D12 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D15 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D18 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D19 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D20 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D21 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D22 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D23 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D24 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D25 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D26 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D27 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D28 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D29 1.41795 0.00000 0.00000 0.00005 0.00005 1.41800 D30 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D31 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D32 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D33 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D34 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D35 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D36 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D37 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D38 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D39 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D40 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D41 2.39850 0.00000 0.00000 0.00001 0.00001 2.39850 D42 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D43 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D44 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D45 0.25973 0.00000 0.00000 0.00000 0.00000 0.25973 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.597541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7383 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,19) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7409 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4028 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.9 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.2465 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(17,11,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(10,15,17) 119.409 -DE/DX = 0.0 ! ! A32 A(11,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(11,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4387 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1348 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.533 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2531 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 81.2426 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -96.9588 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) -63.2522 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 60.3973 -DE/DX = 0.0 ! ! D39 D(19,10,15,17) 176.2657 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) 23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) 137.4237 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 148.5964 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -97.8084 -DE/DX = 0.0 ! ! D44 D(18,11,17,15) -98.7141 -DE/DX = 0.0 ! ! D45 D(18,11,17,16) 14.8812 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 26.6904 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 21:01:43 2017.