Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1160. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.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 -2.97214 -0.78947 0. C -1.4459 -0.78947 0. C -2.28477 1.60815 -0.0454 C -3.48987 0.64277 0.00078 H -3.34543 -1.33617 -0.9032 H -4.12758 0.82499 -0.9015 H -2.66586 2.6624 -0.04537 H -1.06483 -1.84372 0. O -1.48159 1.34126 -1.19803 O 0.46665 -0.02277 -1.26017 S -0.96322 -0.01387 -1.24308 C -1.46448 1.37491 1.24265 C -0.94729 -0.05753 1.24298 C -0.16137 -0.60297 2.20287 H 0.24522 -1.58415 2.07294 H 0.05331 -0.05055 3.09373 C -1.20771 2.29726 2.20177 H -0.59837 2.0434 3.04388 H -1.61572 3.28274 2.11664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,11) 1.5427 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5448 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.43 estimate D2E/DX2 ! ! R10 R(3,12) 1.5448 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,11) 1.4516 estimate D2E/DX2 ! ! R13 R(10,11) 1.43 estimate D2E/DX2 ! ! R14 R(12,13) 1.523 estimate D2E/DX2 ! ! R15 R(12,17) 1.3552 estimate D2E/DX2 ! ! R16 R(13,14) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,11) 108.2334 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0686 estimate D2E/DX2 ! ! A7 A(8,2,11) 111.498 estimate D2E/DX2 ! ! A8 A(8,2,13) 109.8744 estimate D2E/DX2 ! ! A9 A(11,2,13) 108.2351 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.8149 estimate D2E/DX2 ! ! A11 A(4,3,9) 110.2201 estimate D2E/DX2 ! ! A12 A(4,3,12) 107.1556 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.4987 estimate D2E/DX2 ! ! A14 A(7,3,12) 108.813 estimate D2E/DX2 ! ! A15 A(9,3,12) 110.2215 estimate D2E/DX2 ! ! A16 A(1,4,3) 108.8134 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 108.5707 estimate D2E/DX2 ! ! A19 A(3,9,11) 113.5666 estimate D2E/DX2 ! ! A20 A(2,11,9) 109.4283 estimate D2E/DX2 ! ! A21 A(2,11,10) 108.6244 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.3 estimate D2E/DX2 ! ! A23 A(3,12,13) 108.8152 estimate D2E/DX2 ! ! A24 A(3,12,17) 126.0128 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.1456 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8743 estimate D2E/DX2 ! ! A27 A(2,13,14) 124.9802 estimate D2E/DX2 ! ! A28 A(12,13,14) 125.1455 estimate D2E/DX2 ! ! A29 A(13,14,15) 120.2269 estimate D2E/DX2 ! ! A30 A(13,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A32 A(12,17,18) 120.2269 estimate D2E/DX2 ! ! A33 A(12,17,19) 119.8865 estimate D2E/DX2 ! ! A34 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -58.0696 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 63.1476 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 1.8305 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -118.9152 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 59.0109 estimate D2E/DX2 ! ! D12 D(1,2,11,10) -179.2981 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 179.9699 estimate D2E/DX2 ! ! D14 D(8,2,11,10) -58.3391 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -59.0684 estimate D2E/DX2 ! ! D16 D(13,2,11,10) 62.6226 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -59.5342 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 120.4658 estimate D2E/DX2 ! ! D19 D(8,2,13,12) 179.9743 estimate D2E/DX2 ! ! D20 D(8,2,13,14) -0.0257 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 58.0108 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -121.9893 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9707 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 59.9503 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 57.417 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -62.6034 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -62.5305 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 177.4491 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -59.0705 estimate D2E/DX2 ! ! D30 D(7,3,9,11) 179.9675 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 59.0068 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 62.4732 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -119.3255 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 179.9732 estimate D2E/DX2 ! ! D35 D(7,3,12,17) -1.8255 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -57.4734 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 120.7279 estimate D2E/DX2 ! ! D38 D(3,9,11,2) 0.051 estimate D2E/DX2 ! ! D39 D(3,9,11,10) -120.0146 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -1.7345 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 178.2656 estimate D2E/DX2 ! ! D42 D(17,12,13,2) -179.9551 estimate D2E/DX2 ! ! D43 D(17,12,13,14) 0.045 estimate D2E/DX2 ! ! D44 D(3,12,17,18) -177.9178 estimate D2E/DX2 ! ! D45 D(3,12,17,19) 2.0822 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.0001 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.9999 estimate D2E/DX2 ! ! D48 D(2,13,14,15) 6.6892 estimate D2E/DX2 ! ! D49 D(2,13,14,16) -173.3108 estimate D2E/DX2 ! ! D50 D(12,13,14,15) -173.3109 estimate D2E/DX2 ! ! D51 D(12,13,14,16) 6.6891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972136 -0.789474 0.000000 2 6 0 -1.445903 -0.789474 0.000000 3 6 0 -2.284773 1.608145 -0.045400 4 6 0 -3.489874 0.642768 0.000781 5 1 0 -3.345428 -1.336171 -0.903203 6 1 0 -4.127581 0.824990 -0.901503 7 1 0 -2.665861 2.662400 -0.045368 8 1 0 -1.064827 -1.843725 0.000002 9 8 0 -1.481588 1.341259 -1.198034 10 8 0 0.466646 -0.022771 -1.260169 11 16 0 -0.963224 -0.013871 -1.243076 12 6 0 -1.464478 1.374913 1.242648 13 6 0 -0.947287 -0.057529 1.242975 14 6 0 -0.161367 -0.602968 2.202867 15 1 0 0.245217 -1.584145 2.072941 16 1 0 0.053310 -0.050548 3.093734 17 6 0 -1.207710 2.297260 2.201769 18 1 0 -0.598368 2.043399 3.043883 19 1 0 -1.615722 3.282745 2.116638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.494615 2.540539 0.000000 4 C 1.522948 2.495824 1.544783 0.000000 5 H 1.119821 2.173212 3.244967 2.180425 0.000000 6 H 2.180425 3.257391 2.177656 1.119818 2.298344 7 H 3.465732 3.661392 1.121018 2.181752 4.145632 8 H 2.179283 1.121010 3.661384 3.473255 2.504901 9 O 2.863047 2.444704 1.430000 2.440955 3.275584 10 O 3.741802 2.415306 3.421383 4.205591 4.047759 11 S 2.486468 1.542652 2.410779 2.891767 2.745703 12 C 2.915781 2.495815 1.544781 2.486061 3.936067 13 C 2.486110 1.526220 2.494644 2.915169 3.462959 14 C 3.576008 2.556842 3.801655 4.180909 4.508159 15 H 3.908957 2.790784 4.591180 4.817042 4.670295 16 H 4.389821 3.516368 4.251125 4.754072 5.401829 17 C 4.181975 3.799006 2.585481 3.576306 5.235696 18 H 4.788023 4.243667 3.546418 4.425273 5.877697 19 H 4.785706 4.592598 2.815373 3.867657 5.783226 6 7 8 9 10 6 H 0.000000 7 H 2.499133 0.000000 8 H 4.161155 4.782314 0.000000 9 O 2.712147 2.115788 3.428279 0.000000 10 O 4.685538 4.300987 2.692455 2.379087 0.000000 11 S 3.291431 3.390561 2.214482 1.451587 1.430000 12 C 3.462935 2.181726 3.473258 2.440974 3.456423 13 C 3.935975 3.465738 2.179287 2.863671 2.875091 14 C 5.235173 4.689316 2.684833 4.133900 3.567022 15 H 5.811421 5.567294 2.465902 4.715837 3.687349 16 H 5.848790 4.960639 3.746584 4.765744 4.373568 17 C 4.508162 2.703545 4.692116 3.542261 4.491218 18 H 5.431937 3.768443 4.959085 4.389412 4.891644 19 H 4.632404 2.482316 5.573538 3.843750 5.163867 11 12 13 14 15 11 S 0.000000 12 C 2.891159 0.000000 13 C 2.486485 1.522950 0.000000 14 C 3.586716 2.555804 1.355200 0.000000 15 H 3.862908 3.516884 2.107479 1.070000 0.000000 16 H 4.454504 2.786062 2.103938 1.070000 1.852234 17 C 4.155485 1.355200 2.555805 3.083206 4.146433 18 H 4.769014 2.107479 2.789070 2.810967 3.848824 19 H 4.751958 2.103938 3.516748 4.149861 5.210722 16 17 18 19 16 H 0.000000 17 C 2.810334 0.000000 18 H 2.193577 1.070000 0.000000 19 H 3.853728 1.070000 1.852234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585595 -0.680240 1.795771 2 6 0 0.545451 0.568873 0.919705 3 6 0 -0.262185 -1.427421 -0.428211 4 6 0 0.077603 -1.881089 1.008829 5 1 0 1.635257 -0.859629 2.142224 6 1 0 0.868268 -2.672286 0.955470 7 1 0 -0.635607 -2.311443 -1.007645 8 1 0 0.918839 1.452889 1.499153 9 8 0 0.887028 -0.842901 -1.046714 10 8 0 1.389716 1.480103 -1.151667 11 16 0 1.408172 0.308254 -0.332320 12 6 0 -1.398306 -0.386258 -0.320709 13 6 0 -0.891258 0.814461 0.467044 14 6 0 -1.607367 1.934954 0.728293 15 1 0 -1.140242 2.775654 1.197248 16 1 0 -2.643452 1.979092 0.464705 17 6 0 -2.633589 -0.495538 -0.867245 18 1 0 -3.341427 0.299961 -0.762134 19 1 0 -2.901992 -1.380355 -1.405722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4472076 1.1669271 0.9931914 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 357.1290622544 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) = 0.179099089758 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.27966 -1.11849 -1.08413 -1.01455 -0.98284 Alpha occ. eigenvalues -- -0.91787 -0.86808 -0.80045 -0.78163 -0.71076 Alpha occ. eigenvalues -- -0.66982 -0.63675 -0.61266 -0.60146 -0.56130 Alpha occ. eigenvalues -- -0.54339 -0.53326 -0.53131 -0.51350 -0.50375 Alpha occ. eigenvalues -- -0.47856 -0.46479 -0.44133 -0.43090 -0.41758 Alpha occ. eigenvalues -- -0.41277 -0.36472 -0.35815 -0.28679 Alpha virt. eigenvalues -- -0.04776 -0.00864 0.03060 0.04763 0.05725 Alpha virt. eigenvalues -- 0.07464 0.09475 0.11084 0.11525 0.12248 Alpha virt. eigenvalues -- 0.12660 0.12883 0.14554 0.17211 0.17763 Alpha virt. eigenvalues -- 0.18621 0.18935 0.19006 0.19347 0.21247 Alpha virt. eigenvalues -- 0.21656 0.22103 0.22849 0.28727 0.30185 Alpha virt. eigenvalues -- 0.31304 0.32356 0.34816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.566940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.932919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.238957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833533 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.770329 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.504540 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.742002 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.718612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.050176 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.904181 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.342438 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834458 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.300246 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837789 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841501 Mulliken charges: 1 1 C -0.057037 2 C -0.566940 3 C 0.067081 4 C -0.238957 5 H 0.152720 6 H 0.166467 7 H 0.158317 8 H 0.229671 9 O -0.504540 10 O -0.742002 11 S 1.281388 12 C -0.050176 13 C 0.095819 14 C -0.342438 15 H 0.164620 16 H 0.165542 17 C -0.300246 18 H 0.162211 19 H 0.158499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095683 2 C -0.337269 3 C 0.225397 4 C -0.072490 9 O -0.504540 10 O -0.742002 11 S 1.281388 12 C -0.050176 13 C 0.095819 14 C -0.012276 17 C 0.020465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3709 Y= -1.8608 Z= 3.3950 Tot= 3.8892 N-N= 3.571290622544D+02 E-N=-6.413785403189D+02 KE=-3.467888658021D+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 -0.018461089 0.127850123 -0.051570541 2 6 -0.080205458 -0.103832559 0.184875230 3 6 -0.045596397 0.036394078 0.077761203 4 6 0.081533355 -0.105867772 -0.065863613 5 1 -0.014032941 -0.015288578 0.034989429 6 1 -0.017035762 0.002160965 0.034756167 7 1 0.006868163 -0.002819361 -0.010401904 8 1 0.001279036 -0.009339579 0.004632250 9 8 -0.072678556 0.131497621 0.013158967 10 8 0.053287980 -0.003675865 0.000737740 11 16 0.110664769 -0.051932239 -0.215310099 12 6 0.014374878 -0.011155869 0.004621660 13 6 0.003245990 0.015236272 0.028916175 14 6 -0.025264262 0.014818828 -0.030202887 15 1 0.002987615 -0.004365338 0.006252811 16 1 0.007026373 -0.001412365 0.004728052 17 6 -0.010975862 -0.028892120 -0.033380666 18 1 0.001265967 0.004302679 0.006362122 19 1 0.001716201 0.006321078 0.004937903 ------------------------------------------------------------------- Cartesian Forces: Max 0.215310099 RMS 0.058976162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200408166 RMS 0.030557852 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00528 0.00758 0.00941 0.01626 0.02180 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03229 Eigenvalues --- 0.03849 0.05450 0.05721 0.06326 0.06909 Eigenvalues --- 0.07569 0.08395 0.09118 0.10063 0.11212 Eigenvalues --- 0.11830 0.12908 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17219 0.19022 0.21403 0.24979 Eigenvalues --- 0.25000 0.26500 0.27100 0.27561 0.28536 Eigenvalues --- 0.29435 0.29465 0.31461 0.31462 0.31582 Eigenvalues --- 0.31582 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38274 0.53930 0.53930 0.58866 0.85460 Eigenvalues --- 1.05454 RFO step: Lambda=-1.59500561D-01 EMin= 5.27850102D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03940487 RMS(Int)= 0.00159660 Iteration 2 RMS(Cart)= 0.00162584 RMS(Int)= 0.00068565 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00068564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00013 0.00000 -0.00598 -0.00598 2.87818 R2 2.87795 -0.08327 0.00000 -0.13987 -0.13991 2.73804 R3 2.11616 -0.01608 0.00000 -0.02155 -0.02155 2.09460 R4 2.11840 0.00922 0.00000 0.01239 0.01239 2.13079 R5 2.91519 0.20041 0.00000 0.17448 0.17532 3.09051 R6 2.88414 0.00682 0.00000 0.00780 0.00751 2.89165 R7 2.91922 -0.00911 0.00000 -0.02400 -0.02403 2.89518 R8 2.11842 -0.00499 0.00000 -0.00670 -0.00670 2.11172 R9 2.70231 0.02299 0.00000 0.02804 0.02800 2.73031 R10 2.91921 -0.00685 0.00000 -0.01868 -0.01918 2.90004 R11 2.11615 -0.01795 0.00000 -0.02406 -0.02406 2.09209 R12 2.74310 0.14246 0.00000 0.09781 0.09894 2.84204 R13 2.70231 0.05330 0.00000 0.02797 0.02797 2.73028 R14 2.87796 -0.01362 0.00000 -0.03379 -0.03492 2.84304 R15 2.56096 -0.02958 0.00000 -0.02696 -0.02696 2.53399 R16 2.56096 -0.02610 0.00000 -0.02379 -0.02379 2.53716 R17 2.02201 0.00438 0.00000 0.00525 0.00525 2.02725 R18 2.02201 0.00462 0.00000 0.00553 0.00553 2.02754 R19 2.02201 0.00471 0.00000 0.00564 0.00564 2.02765 R20 2.02201 0.00477 0.00000 0.00572 0.00572 2.02773 A1 1.91767 0.01943 0.00000 0.02621 0.02584 1.94351 A2 1.91065 0.01418 0.00000 0.04784 0.04594 1.95659 A3 1.92433 0.00666 0.00000 0.02208 0.01924 1.94357 A4 1.91765 0.01503 0.00000 0.01432 0.01403 1.93168 A5 1.88903 -0.00182 0.00000 -0.00779 -0.00815 1.88088 A6 1.90361 -0.02265 0.00000 -0.01848 -0.01767 1.88594 A7 1.94601 -0.00773 0.00000 0.00631 0.00665 1.95265 A8 1.91767 0.00154 0.00000 -0.00840 -0.00887 1.90880 A9 1.88906 0.01504 0.00000 0.01340 0.01335 1.90241 A10 1.89918 0.02057 0.00000 0.02845 0.02803 1.92721 A11 1.92370 -0.00198 0.00000 -0.02624 -0.02670 1.89700 A12 1.87022 -0.02327 0.00000 -0.00367 -0.00282 1.86740 A13 1.94602 -0.01968 0.00000 -0.00978 -0.00891 1.93710 A14 1.89915 0.00717 0.00000 0.00955 0.00897 1.90812 A15 1.92373 0.01724 0.00000 0.00267 0.00206 1.92579 A16 1.89915 0.03344 0.00000 0.04029 0.03952 1.93868 A17 1.92433 0.00463 0.00000 0.01654 0.01275 1.93708 A18 1.89492 0.01113 0.00000 0.05229 0.05047 1.94538 A19 1.98211 0.02262 0.00000 0.04072 0.04093 2.02304 A20 1.90988 -0.08410 0.00000 -0.09147 -0.08986 1.82002 A21 1.89585 0.01862 0.00000 0.01508 0.01499 1.91084 A22 1.94255 0.02946 0.00000 0.03307 0.03234 1.97489 A23 1.89918 0.01885 0.00000 0.01674 0.01596 1.91514 A24 2.19934 -0.01318 0.00000 -0.01364 -0.01332 2.18601 A25 2.18420 -0.00531 0.00000 -0.00256 -0.00226 2.18195 A26 1.91767 0.00748 0.00000 0.00870 0.00819 1.92586 A27 2.18132 -0.00572 0.00000 -0.00744 -0.00721 2.17410 A28 2.18420 -0.00175 0.00000 -0.00126 -0.00104 2.18317 A29 2.09836 0.00449 0.00000 0.00895 0.00895 2.10731 A30 2.09241 0.00439 0.00000 0.00876 0.00876 2.10117 A31 2.09241 -0.00888 0.00000 -0.01771 -0.01771 2.07470 A32 2.09836 0.00381 0.00000 0.00759 0.00759 2.10595 A33 2.09241 0.00479 0.00000 0.00956 0.00956 2.10197 A34 2.09241 -0.00860 0.00000 -0.01715 -0.01715 2.07527 D1 3.14105 -0.01731 0.00000 -0.03199 -0.03203 3.10902 D2 -1.01351 -0.01873 0.00000 -0.02038 -0.02041 -1.03391 D3 1.03806 -0.01432 0.00000 -0.01896 -0.01863 1.01943 D4 -1.02650 0.01224 0.00000 0.04238 0.04292 -0.98358 D5 1.10213 0.01082 0.00000 0.05399 0.05454 1.15667 D6 -3.12949 0.01524 0.00000 0.05541 0.05632 -3.07317 D7 0.03195 -0.00190 0.00000 -0.01221 -0.01248 0.01947 D8 2.10837 0.03485 0.00000 0.08600 0.08576 2.19413 D9 -2.07546 -0.03631 0.00000 -0.10271 -0.10287 -2.17834 D10 0.00096 0.00044 0.00000 -0.00450 -0.00463 -0.00367 D11 1.02994 -0.01089 0.00000 -0.01433 -0.01421 1.01573 D12 -3.12934 -0.01483 0.00000 -0.02058 -0.01999 3.13385 D13 3.14107 0.00177 0.00000 0.00223 0.00197 -3.14015 D14 -1.01821 -0.00217 0.00000 -0.00402 -0.00381 -1.02202 D15 -1.03094 0.00876 0.00000 0.00453 0.00400 -1.02694 D16 1.09297 0.00482 0.00000 -0.00172 -0.00179 1.09118 D17 -1.03907 0.02248 0.00000 0.03066 0.03046 -1.00860 D18 2.10252 0.01190 0.00000 0.01921 0.01923 2.12175 D19 3.14114 0.01720 0.00000 0.02975 0.02949 -3.11255 D20 -0.00045 0.00662 0.00000 0.01830 0.01825 0.01781 D21 1.01248 0.01625 0.00000 0.01869 0.01837 1.03085 D22 -2.12911 0.00567 0.00000 0.00724 0.00714 -2.12198 D23 3.14108 0.01366 0.00000 0.01124 0.01118 -3.13093 D24 1.04633 -0.01803 0.00000 -0.06302 -0.06404 0.98229 D25 1.00212 0.02592 0.00000 0.02155 0.02144 1.02355 D26 -1.09264 -0.00578 0.00000 -0.05271 -0.05378 -1.14642 D27 -1.09136 0.02025 0.00000 0.03546 0.03538 -1.05598 D28 3.09707 -0.01144 0.00000 -0.03880 -0.03983 3.05724 D29 -1.03097 0.01308 0.00000 0.01336 0.01305 -1.01792 D30 3.14103 0.00152 0.00000 0.00175 0.00156 -3.14060 D31 1.02986 -0.00617 0.00000 -0.00563 -0.00522 1.02464 D32 1.09036 -0.02897 0.00000 -0.04991 -0.04952 1.04084 D33 -2.08262 -0.01658 0.00000 -0.03136 -0.03114 -2.11377 D34 3.14112 -0.01360 0.00000 -0.01332 -0.01301 3.12812 D35 -0.03186 -0.00121 0.00000 0.00523 0.00537 -0.02649 D36 -1.00310 -0.02234 0.00000 -0.01751 -0.01689 -1.01999 D37 2.10710 -0.00995 0.00000 0.00104 0.00149 2.10859 D38 0.00089 -0.00064 0.00000 0.00284 0.00272 0.00361 D39 -2.09465 0.01256 0.00000 0.02299 0.02322 -2.07143 D40 -0.03027 0.00027 0.00000 0.01032 0.01058 -0.01969 D41 3.11132 0.01087 0.00000 0.02179 0.02189 3.13321 D42 -3.14081 -0.01181 0.00000 -0.00778 -0.00750 3.13488 D43 0.00078 -0.00120 0.00000 0.00370 0.00381 0.00459 D44 -3.10525 -0.00813 0.00000 -0.01353 -0.01335 -3.11860 D45 0.03634 -0.00804 0.00000 -0.01322 -0.01304 0.02330 D46 0.00000 0.00658 0.00000 0.00822 0.00804 0.00803 D47 3.14159 0.00667 0.00000 0.00853 0.00835 -3.13325 D48 0.11675 0.00430 0.00000 0.00048 0.00034 0.11709 D49 -3.02484 0.00341 0.00000 -0.00256 -0.00271 -3.02755 D50 -3.02485 -0.00787 0.00000 -0.01269 -0.01254 -3.03738 D51 0.11675 -0.00876 0.00000 -0.01573 -0.01558 0.10117 Item Value Threshold Converged? Maximum Force 0.200408 0.000450 NO RMS Force 0.030558 0.000300 NO Maximum Displacement 0.175065 0.001800 NO RMS Displacement 0.039682 0.001200 NO Predicted change in Energy=-8.002119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962131 -0.746040 -0.010184 2 6 0 -1.439843 -0.793348 0.001311 3 6 0 -2.285323 1.617172 -0.029731 4 6 0 -3.447570 0.619128 -0.012056 5 1 0 -3.391181 -1.328202 -0.850179 6 1 0 -4.142537 0.791672 -0.856381 7 1 0 -2.671608 2.665709 -0.019851 8 1 0 -1.074903 -1.859625 0.037025 9 8 0 -1.482721 1.372422 -1.205922 10 8 0 0.538413 -0.024516 -1.352810 11 16 0 -0.906173 -0.010890 -1.331949 12 6 0 -1.460579 1.367751 1.240186 13 6 0 -0.951547 -0.047979 1.245291 14 6 0 -0.188890 -0.590407 2.207956 15 1 0 0.214773 -1.578062 2.096409 16 1 0 0.029184 -0.039599 3.102510 17 6 0 -1.215429 2.277008 2.194780 18 1 0 -0.609793 2.028236 3.044847 19 1 0 -1.623097 3.266774 2.120235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523067 0.000000 3 C 2.458296 2.554683 0.000000 4 C 1.448908 2.454839 1.532065 0.000000 5 H 1.108417 2.195182 3.251351 2.120784 0.000000 6 H 2.115175 3.248458 2.194093 1.107085 2.249097 7 H 3.424110 3.671889 1.117472 2.188761 4.142289 8 H 2.191787 1.127565 3.682077 3.431642 2.536668 9 O 2.847161 2.479881 1.444818 2.419380 3.325980 10 O 3.817990 2.517586 3.524084 4.254404 4.170605 11 S 2.552347 1.635429 2.499683 2.932191 2.853538 12 C 2.878576 2.491102 1.534634 2.465092 3.919823 13 C 2.471023 1.530194 2.485431 2.873339 3.461471 14 C 3.554608 2.544671 3.778317 4.124369 4.489009 15 H 3.901630 2.782618 4.580444 4.762984 4.663444 16 H 4.374459 3.513347 4.232347 4.714048 5.383599 17 C 4.129365 3.780047 2.555094 3.549809 5.196462 18 H 4.750086 4.232426 3.525536 4.402637 5.845770 19 H 4.736493 4.583449 2.789638 3.858159 5.750068 6 7 8 9 10 6 H 0.000000 7 H 2.524962 0.000000 8 H 4.151858 4.799099 0.000000 9 O 2.744827 2.119625 3.486741 0.000000 10 O 4.777437 4.395262 2.811060 2.461300 0.000000 11 S 3.368134 3.464470 2.306595 1.503943 1.444800 12 C 3.452588 2.176920 3.465876 2.446213 3.557809 13 C 3.912091 3.453013 2.181097 2.882383 2.995106 14 C 5.189570 4.661471 2.666247 4.145029 3.678078 15 H 5.772413 5.551518 2.446140 4.742598 3.796756 16 H 5.810945 4.935799 3.732117 4.779356 4.484352 17 C 4.481493 2.678832 4.667696 3.529093 4.578031 18 H 5.406381 3.748310 4.937487 4.388751 4.987139 19 H 4.618869 2.457768 5.560597 3.830352 5.250405 11 12 13 14 15 11 S 0.000000 12 C 2.970505 0.000000 13 C 2.577906 1.504470 0.000000 14 C 3.658041 2.527481 1.342609 0.000000 15 H 3.932707 3.495388 2.103773 1.072776 0.000000 16 H 4.532124 2.769166 2.100277 1.072927 1.847580 17 C 4.215204 1.340931 2.525218 3.045657 4.112994 18 H 4.837584 2.101637 2.768730 2.781158 3.819009 19 H 4.814004 2.099329 3.493435 4.116126 5.181773 16 17 18 19 16 H 0.000000 17 C 2.782032 0.000000 18 H 2.165077 1.072984 0.000000 19 H 3.824526 1.073027 1.848153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434603 -0.775379 1.779114 2 6 0 0.508905 0.517600 0.977605 3 6 0 -0.355775 -1.408357 -0.460944 4 6 0 -0.070062 -1.867982 0.972351 5 1 0 1.406421 -1.033367 2.245591 6 1 0 0.625949 -2.728723 0.990572 7 1 0 -0.754560 -2.256105 -1.070074 8 1 0 0.870456 1.367095 1.624940 9 8 0 0.865404 -0.889670 -1.032945 10 8 0 1.589099 1.462113 -1.091046 11 16 0 1.500025 0.258256 -0.297169 12 6 0 -1.416087 -0.302310 -0.374337 13 6 0 -0.895433 0.836164 0.460065 14 6 0 -1.567599 1.967123 0.727876 15 1 0 -1.094713 2.775083 1.251735 16 1 0 -2.588689 2.078037 0.417641 17 6 0 -2.619282 -0.335692 -0.965356 18 1 0 -3.297596 0.490493 -0.872598 19 1 0 -2.919326 -1.191152 -1.539418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4466750 1.1315535 0.9711600 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 355.6246146387 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 -0.011988 0.020733 0.026867 Ang= -4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954837447898E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0028 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 -0.003049897 0.093924105 -0.049757699 2 6 -0.048904736 -0.068266034 0.125852640 3 6 -0.030660152 0.023498797 0.056628788 4 6 0.059450263 -0.075702954 -0.057233612 5 1 -0.010430531 -0.018085991 0.030162999 6 1 -0.018046082 0.007315068 0.029023968 7 1 0.006196930 -0.002013214 -0.011462377 8 1 -0.000895845 -0.000454260 0.001299273 9 8 -0.055547140 0.093440518 0.019078402 10 8 0.025006549 -0.001921466 0.004103553 11 16 0.077254419 -0.046055624 -0.135991826 12 6 0.009972520 -0.012691540 -0.003412926 13 6 -0.001652472 0.009078108 0.007014857 14 6 -0.013708949 0.007126902 -0.017722417 15 1 0.002412995 -0.003502269 0.005999505 16 1 0.006349829 -0.001814817 0.004068528 17 6 -0.006631830 -0.013674616 -0.018180200 18 1 0.000960029 0.004312040 0.005742255 19 1 0.001924101 0.005487249 0.004786289 ------------------------------------------------------------------- Cartesian Forces: Max 0.135991826 RMS 0.040896831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118124507 RMS 0.019372730 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.36D-02 DEPred=-8.00D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1108D+00 Trust test= 1.04D+00 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06340590 RMS(Int)= 0.01711107 Iteration 2 RMS(Cart)= 0.02192718 RMS(Int)= 0.00394134 Iteration 3 RMS(Cart)= 0.00019156 RMS(Int)= 0.00393825 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00393825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 -0.00437 -0.01197 0.00000 -0.01181 2.86637 R2 2.73804 -0.05253 -0.27983 0.00000 -0.27958 2.45846 R3 2.09460 -0.00932 -0.04310 0.00000 -0.04310 2.05150 R4 2.13079 0.00018 0.02477 0.00000 0.02477 2.15556 R5 3.09051 0.11812 0.35064 0.00000 0.35477 3.44528 R6 2.89165 -0.00190 0.01502 0.00000 0.01320 2.90484 R7 2.89518 -0.00482 -0.04807 0.00000 -0.04801 2.84717 R8 2.11172 -0.00413 -0.01340 0.00000 -0.01340 2.09831 R9 2.73031 0.00587 0.05600 0.00000 0.05557 2.78588 R10 2.90004 -0.00387 -0.03835 0.00000 -0.04110 2.85893 R11 2.09209 -0.00967 -0.04812 0.00000 -0.04812 2.04397 R12 2.84204 0.10253 0.19788 0.00000 0.20328 3.04532 R13 2.73028 0.02496 0.05594 0.00000 0.05594 2.78621 R14 2.84304 -0.00781 -0.06984 0.00000 -0.07618 2.76686 R15 2.53399 -0.00876 -0.05393 0.00000 -0.05393 2.48007 R16 2.53716 -0.00903 -0.04759 0.00000 -0.04759 2.48958 R17 2.02725 0.00351 0.01049 0.00000 0.01049 2.03774 R18 2.02754 0.00375 0.01106 0.00000 0.01106 2.03860 R19 2.02765 0.00409 0.01128 0.00000 0.01128 2.03892 R20 2.02773 0.00400 0.01144 0.00000 0.01144 2.03917 A1 1.94351 0.01447 0.05168 0.00000 0.04925 1.99276 A2 1.95659 0.00868 0.09187 0.00000 0.08036 2.03695 A3 1.94357 0.00618 0.03848 0.00000 0.02234 1.96590 A4 1.93168 0.01009 0.02806 0.00000 0.02642 1.95809 A5 1.88088 -0.00498 -0.01630 0.00000 -0.01847 1.86241 A6 1.88594 -0.00979 -0.03534 0.00000 -0.03045 1.85548 A7 1.95265 -0.00327 0.01329 0.00000 0.01528 1.96793 A8 1.90880 -0.00058 -0.01775 0.00000 -0.02033 1.88846 A9 1.90241 0.00825 0.02670 0.00000 0.02612 1.92853 A10 1.92721 0.01411 0.05606 0.00000 0.05346 1.98067 A11 1.89700 -0.00373 -0.05340 0.00000 -0.05594 1.84106 A12 1.86740 -0.01106 -0.00564 0.00000 -0.00082 1.86658 A13 1.93710 -0.01284 -0.01783 0.00000 -0.01284 1.92426 A14 1.90812 0.00503 0.01794 0.00000 0.01449 1.92260 A15 1.92579 0.00871 0.00412 0.00000 0.00063 1.92642 A16 1.93868 0.01919 0.07905 0.00000 0.07445 2.01313 A17 1.93708 0.00557 0.02550 0.00000 0.00415 1.94123 A18 1.94538 0.00777 0.10094 0.00000 0.08991 2.03529 A19 2.02304 0.01182 0.08186 0.00000 0.08233 2.10537 A20 1.82002 -0.04887 -0.17972 0.00000 -0.16948 1.65055 A21 1.91084 0.00670 0.02997 0.00000 0.02970 1.94054 A22 1.97489 0.01722 0.06468 0.00000 0.06038 2.03527 A23 1.91514 0.01076 0.03192 0.00000 0.02753 1.94268 A24 2.18601 -0.00918 -0.02665 0.00000 -0.02497 2.16105 A25 2.18195 -0.00148 -0.00451 0.00000 -0.00273 2.17921 A26 1.92586 0.00559 0.01638 0.00000 0.01307 1.93893 A27 2.17410 -0.00551 -0.01443 0.00000 -0.01294 2.16116 A28 2.18317 -0.00015 -0.00207 0.00000 -0.00058 2.18259 A29 2.10731 0.00412 0.01790 0.00000 0.01790 2.12520 A30 2.10117 0.00424 0.01751 0.00000 0.01750 2.11868 A31 2.07470 -0.00836 -0.03542 0.00000 -0.03543 2.03927 A32 2.10595 0.00374 0.01518 0.00000 0.01518 2.12112 A33 2.10197 0.00454 0.01912 0.00000 0.01912 2.12109 A34 2.07527 -0.00828 -0.03430 0.00000 -0.03430 2.04097 D1 3.10902 -0.01201 -0.06406 0.00000 -0.06443 3.04459 D2 -1.03391 -0.01303 -0.04081 0.00000 -0.04123 -1.07514 D3 1.01943 -0.01118 -0.03725 0.00000 -0.03589 0.98354 D4 -0.98358 0.01412 0.08583 0.00000 0.08864 -0.89494 D5 1.15667 0.01310 0.10908 0.00000 0.11184 1.26851 D6 -3.07317 0.01495 0.11263 0.00000 0.11718 -2.95599 D7 0.01947 -0.00093 -0.02496 0.00000 -0.02618 -0.00671 D8 2.19413 0.02729 0.17152 0.00000 0.16756 2.36170 D9 -2.17834 -0.02820 -0.20575 0.00000 -0.20444 -2.38277 D10 -0.00367 0.00002 -0.00926 0.00000 -0.01070 -0.01437 D11 1.01573 -0.00536 -0.02842 0.00000 -0.02784 0.98789 D12 3.13385 -0.00945 -0.03998 0.00000 -0.03658 3.09727 D13 -3.14015 0.00182 0.00394 0.00000 0.00222 -3.13792 D14 -1.02202 -0.00228 -0.00762 0.00000 -0.00652 -1.02854 D15 -1.02694 0.00456 0.00799 0.00000 0.00478 -1.02216 D16 1.09118 0.00047 -0.00357 0.00000 -0.00396 1.08722 D17 -1.00860 0.01686 0.06093 0.00000 0.05986 -0.94875 D18 2.12175 0.00992 0.03846 0.00000 0.03861 2.16036 D19 -3.11255 0.01086 0.05898 0.00000 0.05727 -3.05528 D20 0.01781 0.00392 0.03651 0.00000 0.03603 0.05384 D21 1.03085 0.01002 0.03674 0.00000 0.03480 1.06565 D22 -2.12198 0.00307 0.01427 0.00000 0.01356 -2.10842 D23 -3.13093 0.00824 0.02236 0.00000 0.02206 -3.10887 D24 0.98229 -0.01892 -0.12808 0.00000 -0.13388 0.84841 D25 1.02355 0.01768 0.04287 0.00000 0.04246 1.06601 D26 -1.14642 -0.00947 -0.10757 0.00000 -0.11347 -1.25989 D27 -1.05598 0.01554 0.07077 0.00000 0.07082 -0.98516 D28 3.05724 -0.01162 -0.07967 0.00000 -0.08511 2.97213 D29 -1.01792 0.00771 0.02610 0.00000 0.02415 -0.99377 D30 -3.14060 0.00075 0.00312 0.00000 0.00206 -3.13854 D31 1.02464 -0.00290 -0.01045 0.00000 -0.00804 1.01660 D32 1.04084 -0.02077 -0.09904 0.00000 -0.09696 0.94388 D33 -2.11377 -0.01258 -0.06229 0.00000 -0.06119 -2.17495 D34 3.12812 -0.00753 -0.02602 0.00000 -0.02432 3.10379 D35 -0.02649 0.00066 0.01074 0.00000 0.01145 -0.01504 D36 -1.01999 -0.01459 -0.03378 0.00000 -0.03038 -1.05037 D37 2.10859 -0.00640 0.00298 0.00000 0.00539 2.11398 D38 0.00361 -0.00128 0.00545 0.00000 0.00487 0.00848 D39 -2.07143 0.01229 0.04644 0.00000 0.04735 -2.02408 D40 -0.01969 0.00035 0.02116 0.00000 0.02246 0.00277 D41 3.13321 0.00738 0.04377 0.00000 0.04411 -3.10586 D42 3.13488 -0.00774 -0.01500 0.00000 -0.01356 3.12132 D43 0.00459 -0.00071 0.00761 0.00000 0.00810 0.01269 D44 -3.11860 -0.00541 -0.02670 0.00000 -0.02571 3.13887 D45 0.02330 -0.00548 -0.02608 0.00000 -0.02509 -0.00179 D46 0.00803 0.00407 0.01607 0.00000 0.01508 0.02312 D47 -3.13325 0.00400 0.01669 0.00000 0.01570 -3.11755 D48 0.11709 0.00225 0.00067 0.00000 -0.00013 0.11696 D49 -3.02755 0.00158 -0.00542 0.00000 -0.00622 -3.03377 D50 -3.03738 -0.00568 -0.02508 0.00000 -0.02427 -3.06166 D51 0.10117 -0.00635 -0.03116 0.00000 -0.03036 0.07080 Item Value Threshold Converged? Maximum Force 0.118125 0.000450 NO RMS Force 0.019373 0.000300 NO Maximum Displacement 0.357776 0.001800 NO RMS Displacement 0.078711 0.001200 NO Predicted change in Energy=-6.140280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943187 -0.657415 -0.033589 2 6 0 -1.433166 -0.795216 0.006241 3 6 0 -2.288657 1.625264 0.005462 4 6 0 -3.365999 0.572914 -0.038307 5 1 0 -3.471675 -1.283613 -0.745713 6 1 0 -4.151881 0.714094 -0.767937 7 1 0 -2.684119 2.662455 0.033528 8 1 0 -1.102343 -1.881769 0.111597 9 8 0 -1.486153 1.417923 -1.213691 10 8 0 0.679024 -0.032474 -1.542137 11 16 0 -0.794793 -0.007492 -1.508980 12 6 0 -1.454808 1.351728 1.237813 13 6 0 -0.962244 -0.027022 1.251642 14 6 0 -0.243142 -0.563966 2.216109 15 1 0 0.153609 -1.563694 2.139142 16 1 0 -0.016701 -0.018193 3.118675 17 6 0 -1.231882 2.237414 2.180280 18 1 0 -0.632627 2.001520 3.045950 19 1 0 -1.640210 3.234746 2.125400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516820 0.000000 3 C 2.374986 2.567214 0.000000 4 C 1.300962 2.368462 1.506659 0.000000 5 H 1.085607 2.226990 3.228832 1.989543 0.000000 6 H 1.970088 3.204494 2.213590 1.081620 2.110452 7 H 3.330639 3.677108 1.110380 2.199160 4.098648 8 H 2.215588 1.140675 3.703766 3.342466 2.589692 9 O 2.796894 2.527652 1.474224 2.372633 3.385202 10 O 3.973246 2.727745 3.735008 4.357776 4.407713 11 S 2.686034 1.823163 2.681614 3.018418 3.062149 12 C 2.805066 2.475199 1.512883 2.426456 3.866155 13 C 2.444044 1.537177 2.458125 2.793194 3.444661 14 C 3.515697 2.520546 3.723415 4.015860 4.440012 15 H 3.890019 2.767251 4.548264 4.657684 4.641499 16 H 4.348528 3.506762 4.189848 4.640446 5.335881 17 C 4.026142 3.736818 2.494260 3.499592 5.096640 18 H 4.678909 4.207426 3.482610 4.361752 5.764460 19 H 4.637662 4.557884 2.739535 3.839965 5.658014 6 7 8 9 10 6 H 0.000000 7 H 2.567642 0.000000 8 H 4.100215 4.812285 0.000000 9 O 2.792880 2.130620 3.576543 0.000000 10 O 4.949181 4.588692 3.054176 2.626693 0.000000 11 S 3.512815 3.616283 2.496752 1.611515 1.474401 12 C 3.421084 2.163219 3.442106 2.452598 3.767941 13 C 3.847303 3.417886 2.181609 2.905203 3.240214 14 C 5.080966 4.596937 2.627509 4.151685 3.906058 15 H 5.672449 5.508779 2.406143 4.777064 4.021506 16 H 5.722038 4.880484 3.700547 4.794904 4.712473 17 C 4.420281 2.626442 4.611279 3.500751 4.760288 18 H 5.346808 3.704071 4.889887 4.383336 5.187302 19 H 4.586239 2.406905 5.524801 3.804486 5.431796 11 12 13 14 15 11 S 0.000000 12 C 3.134959 0.000000 13 C 2.765764 1.464159 0.000000 14 C 3.806609 2.468822 1.317427 0.000000 15 H 4.077993 3.449505 2.096222 1.078328 0.000000 16 H 4.692625 2.735411 2.092831 1.078781 1.837679 17 C 4.340655 1.312395 2.462264 2.970963 4.045949 18 H 4.980945 2.089873 2.728217 2.724344 3.761810 19 H 4.943233 2.089962 3.444158 4.048486 5.122793 16 17 18 19 16 H 0.000000 17 C 2.728555 0.000000 18 H 2.112792 1.078952 0.000000 19 H 3.768818 1.079080 1.839425 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162478 -0.921954 1.711610 2 6 0 0.415761 0.428591 1.069258 3 6 0 -0.515345 -1.357398 -0.522557 4 6 0 -0.304825 -1.820892 0.895497 5 1 0 0.944606 -1.309691 2.356962 6 1 0 0.200419 -2.768361 1.025618 7 1 0 -0.945452 -2.138571 -1.184162 8 1 0 0.727357 1.217004 1.832444 9 8 0 0.817638 -0.955457 -1.007261 10 8 0 1.950073 1.414103 -0.959350 11 16 0 1.671693 0.165731 -0.225911 12 6 0 -1.437356 -0.159432 -0.462668 13 6 0 -0.918585 0.866396 0.444149 14 6 0 -1.523606 2.001865 0.727474 15 1 0 -1.060046 2.752926 1.347000 16 1 0 -2.505694 2.226750 0.341860 17 6 0 -2.568503 -0.074563 -1.122731 18 1 0 -3.199648 0.797581 -1.050906 19 1 0 -2.910440 -0.874195 -1.761544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4598823 1.0609100 0.9233206 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 353.2421350308 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998155 -0.021716 0.036583 0.043324 Ang= -6.96 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) = 0.327352071023E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052207610 -0.053545452 -0.041498679 2 6 -0.004541359 -0.037566648 0.052929945 3 6 -0.006566421 0.011131084 0.018265952 4 6 -0.008673892 0.060913368 -0.038884176 5 1 -0.006980639 -0.029694423 0.018412911 6 1 -0.026721714 0.020231306 0.015369613 7 1 0.004692158 -0.000045506 -0.013709052 8 1 -0.003696467 0.013473036 -0.006171577 9 8 -0.024637181 0.041467814 0.014284546 10 8 -0.019335970 0.000487714 0.008178945 11 16 0.030928103 -0.020957679 -0.018523701 12 6 -0.000168912 -0.012674125 -0.020772409 13 6 -0.008522514 -0.006655816 -0.032818346 14 6 0.010587728 -0.010772832 0.011060344 15 1 0.001412675 -0.001890831 0.005356160 16 1 0.004953249 -0.002480177 0.002826165 17 6 0.002298814 0.020298845 0.016748383 18 1 0.000471050 0.004369604 0.004527468 19 1 0.002293683 0.003910719 0.004417508 ------------------------------------------------------------------- Cartesian Forces: Max 0.060913368 RMS 0.022209844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092135088 RMS 0.013584547 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00655 0.00926 0.01318 0.01491 Eigenvalues --- 0.02000 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03631 0.05278 0.05816 0.06415 0.07113 Eigenvalues --- 0.08171 0.09082 0.10213 0.10750 0.11629 Eigenvalues --- 0.12304 0.13489 0.15157 0.15826 0.16000 Eigenvalues --- 0.16000 0.16000 0.19007 0.21320 0.24839 Eigenvalues --- 0.24980 0.26431 0.26722 0.27751 0.28518 Eigenvalues --- 0.29354 0.30978 0.31431 0.31484 0.31581 Eigenvalues --- 0.32813 0.37230 0.37230 0.37230 0.37370 Eigenvalues --- 0.38406 0.43151 0.53930 0.58068 0.80091 Eigenvalues --- 1.05524 RFO step: Lambda=-6.09358851D-02 EMin= 5.05334524D-03 Quartic linear search produced a step of -0.05281. Iteration 1 RMS(Cart)= 0.06072972 RMS(Int)= 0.00516103 Iteration 2 RMS(Cart)= 0.00408215 RMS(Int)= 0.00206342 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00206315 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00206315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86637 -0.01056 0.00062 -0.03143 -0.02963 2.83675 R2 2.45846 0.09214 0.01477 0.15486 0.17193 2.63039 R3 2.05150 0.00845 0.00228 0.01023 0.01251 2.06401 R4 2.15556 -0.01448 -0.00131 -0.02967 -0.03098 2.12459 R5 3.44528 0.01120 -0.01874 0.08774 0.06873 3.51401 R6 2.90484 -0.00933 -0.00070 -0.02586 -0.02689 2.87795 R7 2.84717 0.00508 0.00254 0.00371 0.00699 2.85416 R8 2.09831 -0.00206 0.00071 -0.00781 -0.00711 2.09121 R9 2.78588 -0.01314 -0.00293 -0.01663 -0.02022 2.76566 R10 2.85893 0.01263 0.00217 0.02078 0.02268 2.88162 R11 2.04397 0.01169 0.00254 0.01677 0.01931 2.06328 R12 3.04532 0.04202 -0.01074 0.08057 0.06832 3.11364 R13 2.78621 -0.01952 -0.00295 -0.00440 -0.00735 2.77886 R14 2.76686 0.02598 0.00402 0.03716 0.04038 2.80724 R15 2.48007 0.03860 0.00285 0.04550 0.04835 2.52842 R16 2.48958 0.02951 0.00251 0.03344 0.03595 2.52553 R17 2.03774 0.00189 -0.00055 0.00612 0.00556 2.04331 R18 2.03860 0.00215 -0.00058 0.00677 0.00619 2.04479 R19 2.03892 0.00294 -0.00060 0.00845 0.00786 2.04678 R20 2.03917 0.00252 -0.00060 0.00763 0.00702 2.04619 A1 1.99276 -0.00218 -0.00260 0.00922 0.00532 1.99808 A2 2.03695 0.00137 -0.00424 0.05328 0.03839 2.07533 A3 1.96590 0.01358 -0.00118 0.10422 0.09414 2.06005 A4 1.95809 -0.00199 -0.00140 0.01508 0.01313 1.97122 A5 1.86241 -0.00914 0.00098 -0.05406 -0.05180 1.81061 A6 1.85548 0.01462 0.00161 0.04905 0.04939 1.90487 A7 1.96793 0.00777 -0.00081 0.03312 0.03177 1.99970 A8 1.88846 0.00060 0.00107 0.00008 0.00052 1.88899 A9 1.92853 -0.01176 -0.00138 -0.04343 -0.04369 1.88484 A10 1.98067 -0.00029 -0.00282 0.02830 0.02383 2.00451 A11 1.84106 -0.00067 0.00295 -0.03934 -0.03576 1.80530 A12 1.86658 0.00672 0.00004 0.03659 0.03537 1.90195 A13 1.92426 -0.00383 0.00068 -0.02633 -0.02587 1.89839 A14 1.92260 0.00553 -0.00077 0.02867 0.02615 1.94876 A15 1.92642 -0.00781 -0.00003 -0.03044 -0.02912 1.89730 A16 2.01313 -0.00943 -0.00393 -0.00385 -0.00886 2.00427 A17 1.94123 0.01947 -0.00022 0.11441 0.10619 2.04743 A18 2.03529 0.00040 -0.00475 0.05486 0.04032 2.07562 A19 2.10537 -0.00427 -0.00435 0.00454 -0.00045 2.10491 A20 1.65055 0.00938 0.00895 0.01401 0.02203 1.67258 A21 1.94054 -0.01140 -0.00157 -0.04028 -0.04167 1.89887 A22 2.03527 -0.00619 -0.00319 -0.00959 -0.01272 2.02255 A23 1.94268 0.00516 -0.00145 0.02266 0.02099 1.96367 A24 2.16105 -0.00674 0.00132 -0.02601 -0.02458 2.13647 A25 2.17921 0.00159 0.00014 0.00319 0.00344 2.18265 A26 1.93893 0.00704 -0.00069 0.02287 0.02190 1.96084 A27 2.16116 -0.00859 0.00068 -0.02702 -0.02619 2.13498 A28 2.18259 0.00156 0.00003 0.00427 0.00442 2.18701 A29 2.12520 0.00343 -0.00095 0.01769 0.01674 2.14195 A30 2.11868 0.00386 -0.00092 0.01937 0.01845 2.13712 A31 2.03927 -0.00728 0.00187 -0.03709 -0.03522 2.00406 A32 2.12112 0.00367 -0.00080 0.01810 0.01729 2.13842 A33 2.12109 0.00400 -0.00101 0.02032 0.01931 2.14040 A34 2.04097 -0.00768 0.00181 -0.03841 -0.03660 2.00437 D1 3.04459 -0.00249 0.00340 -0.01645 -0.01268 3.03191 D2 -1.07514 -0.00035 0.00218 -0.00284 -0.00077 -1.07591 D3 0.98354 -0.01116 0.00190 -0.05517 -0.05357 0.92997 D4 -0.89494 0.01804 -0.00468 0.21849 0.21421 -0.68073 D5 1.26851 0.02017 -0.00591 0.23210 0.22612 1.49464 D6 -2.95599 0.00936 -0.00619 0.17976 0.17332 -2.78267 D7 -0.00671 0.00327 0.00138 0.00255 0.00379 -0.00292 D8 2.36170 0.01501 -0.00885 0.20503 0.20119 2.56289 D9 -2.38277 -0.01119 0.01080 -0.20162 -0.19599 -2.57876 D10 -0.01437 0.00055 0.00057 0.00085 0.00141 -0.01295 D11 0.98789 0.00879 0.00147 0.01002 0.01321 1.00110 D12 3.09727 0.00284 0.00193 -0.00681 -0.00374 3.09353 D13 -3.13792 0.00483 -0.00012 0.01217 0.01269 -3.12524 D14 -1.02854 -0.00112 0.00034 -0.00466 -0.00426 -1.03281 D15 -1.02216 0.00255 -0.00025 0.00403 0.00317 -1.01899 D16 1.08722 -0.00341 0.00021 -0.01280 -0.01378 1.07344 D17 -0.94875 0.00402 -0.00316 0.03800 0.03551 -0.91324 D18 2.16036 0.00426 -0.00204 0.04216 0.04050 2.20086 D19 -3.05528 -0.00208 -0.00302 -0.00713 -0.00963 -3.06490 D20 0.05384 -0.00184 -0.00190 -0.00297 -0.00464 0.04920 D21 1.06565 -0.00458 -0.00184 -0.02042 -0.02145 1.04420 D22 -2.10842 -0.00434 -0.00072 -0.01627 -0.01646 -2.12489 D23 -3.10887 0.00131 -0.00116 -0.00796 -0.00974 -3.11861 D24 0.84841 -0.01929 0.00707 -0.24641 -0.23976 0.60866 D25 1.06601 0.00667 -0.00224 0.03452 0.03256 1.09857 D26 -1.25989 -0.01393 0.00599 -0.20393 -0.19746 -1.45735 D27 -0.98516 0.01278 -0.00374 0.07138 0.06751 -0.91765 D28 2.97213 -0.00782 0.00449 -0.16707 -0.16251 2.80961 D29 -0.99377 -0.00733 -0.00128 -0.02853 -0.03024 -1.02401 D30 -3.13854 -0.00438 -0.00011 -0.02341 -0.02377 3.12088 D31 1.01660 -0.00358 0.00042 -0.02162 -0.02108 0.99552 D32 0.94388 -0.00413 0.00512 -0.05773 -0.05337 0.89051 D33 -2.17495 -0.00442 0.00323 -0.05044 -0.04759 -2.22254 D34 3.10379 0.00323 0.00128 0.01818 0.01945 3.12324 D35 -0.01504 0.00294 -0.00060 0.02547 0.02524 0.01019 D36 -1.05037 -0.00309 0.00160 -0.01602 -0.01522 -1.06559 D37 2.11398 -0.00337 -0.00028 -0.00874 -0.00944 2.10454 D38 0.00848 -0.00118 -0.00026 0.01012 0.00992 0.01840 D39 -2.02408 0.00862 -0.00250 0.05205 0.04970 -1.97438 D40 0.00277 -0.00199 -0.00119 0.00679 0.00601 0.00878 D41 -3.10586 -0.00201 -0.00233 0.00326 0.00152 -3.10435 D42 3.12132 -0.00184 0.00072 -0.00104 -0.00039 3.12093 D43 0.01269 -0.00185 -0.00043 -0.00457 -0.00488 0.00781 D44 3.13887 -0.00022 0.00136 -0.00927 -0.00812 3.13075 D45 -0.00179 -0.00065 0.00133 -0.01352 -0.01241 -0.01420 D46 0.02312 -0.00057 -0.00080 -0.00116 -0.00175 0.02137 D47 -3.11755 -0.00100 -0.00083 -0.00542 -0.00604 -3.12358 D48 0.11696 -0.00171 0.00001 -0.02094 -0.02075 0.09621 D49 -3.03377 -0.00192 0.00033 -0.02443 -0.02392 -3.05769 D50 -3.06166 -0.00138 0.00128 -0.01598 -0.01489 -3.07654 D51 0.07080 -0.00159 0.00160 -0.01948 -0.01806 0.05274 Item Value Threshold Converged? Maximum Force 0.092135 0.000450 NO RMS Force 0.013585 0.000300 NO Maximum Displacement 0.317116 0.001800 NO RMS Displacement 0.061045 0.001200 NO Predicted change in Energy=-4.538434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920547 -0.706997 -0.113555 2 6 0 -1.430925 -0.836667 0.019258 3 6 0 -2.313489 1.660271 -0.002747 4 6 0 -3.386421 0.604594 -0.127433 5 1 0 -3.465273 -1.451424 -0.698417 6 1 0 -4.267765 0.816713 -0.736001 7 1 0 -2.685594 2.702386 0.009231 8 1 0 -1.092846 -1.902017 0.140684 9 8 0 -1.501836 1.463840 -1.204634 10 8 0 0.693240 0.009611 -1.448463 11 16 0 -0.776388 0.014091 -1.499179 12 6 0 -1.456936 1.354495 1.221220 13 6 0 -0.967616 -0.048041 1.236952 14 6 0 -0.232496 -0.598791 2.207716 15 1 0 0.151184 -1.608014 2.149337 16 1 0 0.033810 -0.062988 3.109293 17 6 0 -1.220226 2.261781 2.175680 18 1 0 -0.620227 2.043553 3.050612 19 1 0 -1.610606 3.270809 2.131928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501142 0.000000 3 C 2.446376 2.648416 0.000000 4 C 1.391942 2.433663 1.510359 0.000000 5 H 1.092228 2.243113 3.390164 2.135287 0.000000 6 H 2.127000 3.369235 2.251321 1.091841 2.406211 7 H 3.419674 3.754889 1.106620 2.215980 4.285184 8 H 2.198455 1.124283 3.768347 3.408148 2.556470 9 O 2.813490 2.606774 1.463523 2.334593 3.551070 10 O 3.918541 2.717070 3.722257 4.329291 4.471065 11 S 2.652798 1.859532 2.704052 3.007101 3.165289 12 C 2.858939 2.499317 1.524886 2.470654 3.948621 13 C 2.464150 1.522946 2.503310 2.852735 3.457373 14 C 3.553256 2.506425 3.784183 4.104668 4.429835 15 H 3.920210 2.763201 4.624691 4.753311 4.605756 16 H 4.419245 3.506044 4.261951 4.756053 5.354437 17 C 4.116470 3.780863 2.510494 3.569733 5.204667 18 H 4.782149 4.259344 3.512412 4.452235 5.862113 19 H 4.751956 4.622448 2.764908 3.920068 5.809486 6 7 8 9 10 6 H 0.000000 7 H 2.571847 0.000000 8 H 4.270853 4.873875 0.000000 9 O 2.879019 2.099702 3.647759 0.000000 10 O 5.076474 4.559872 3.061015 2.644351 0.000000 11 S 3.662834 3.625920 2.541804 1.647666 1.470510 12 C 3.467086 2.189824 3.450361 2.428732 3.682279 13 C 3.940981 3.467506 2.157478 2.921048 3.158041 14 C 5.191581 4.663560 2.590602 4.184471 3.820313 15 H 5.807890 5.586315 2.380910 4.839202 3.981796 16 H 5.836412 4.965162 3.669335 4.826943 4.605786 17 C 4.455738 2.652345 4.636232 3.484614 4.676327 18 H 5.398899 3.734943 4.925299 4.384110 5.109188 19 H 4.616070 2.446334 5.566980 3.796000 5.363052 11 12 13 14 15 11 S 0.000000 12 C 3.108118 0.000000 13 C 2.743509 1.485527 0.000000 14 C 3.796381 2.507539 1.336453 0.000000 15 H 4.099181 3.496271 2.125482 1.081272 0.000000 16 H 4.679783 2.792203 2.123379 1.082056 1.822745 17 C 4.330553 1.337980 2.506052 3.026467 4.105700 18 H 4.984346 2.126395 2.790127 2.800498 3.839442 19 H 4.948442 2.127267 3.497026 4.108374 5.187208 16 17 18 19 16 H 0.000000 17 C 2.801569 0.000000 18 H 2.206518 1.083111 0.000000 19 H 3.843638 1.082797 1.825100 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309666 -0.836459 1.758217 2 6 0 0.431985 0.501121 1.087884 3 6 0 -0.507451 -1.421897 -0.472106 4 6 0 -0.181950 -1.849153 0.939519 5 1 0 1.031068 -1.106999 2.532393 6 1 0 0.194004 -2.859612 1.111997 7 1 0 -0.919762 -2.221421 -1.116598 8 1 0 0.723174 1.322385 1.798340 9 8 0 0.788932 -1.005884 -1.008970 10 8 0 1.803701 1.435402 -1.063391 11 16 0 1.649710 0.197762 -0.284332 12 6 0 -1.428730 -0.207780 -0.422672 13 6 0 -0.905061 0.868038 0.457769 14 6 0 -1.524485 2.023402 0.717682 15 1 0 -1.078427 2.803389 1.319182 16 1 0 -2.508679 2.254132 0.331715 17 6 0 -2.591195 -0.162257 -1.083576 18 1 0 -3.251546 0.695256 -1.041886 19 1 0 -2.942928 -0.977566 -1.703257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4030166 1.0699515 0.9268313 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 351.3907651014 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.016714 -0.016165 -0.012603 Ang= 3.03 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) = -0.379422358787E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 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 0.001142918 0.051015909 -0.032900856 2 6 -0.010394725 -0.014678620 0.030782731 3 6 -0.002349543 -0.010051480 0.015132142 4 6 0.021617169 -0.044115540 -0.028628805 5 1 -0.001466032 -0.007643034 0.019256216 6 1 -0.005926834 0.006093942 0.018960860 7 1 0.003035540 -0.000385068 -0.009170187 8 1 -0.001412265 0.007176374 -0.008147731 9 8 -0.010437146 0.025007321 0.004762664 10 8 -0.016039004 0.001181705 0.004182182 11 16 0.021622018 -0.012321875 -0.004786612 12 6 0.002023183 -0.000984473 0.003313584 13 6 -0.001174701 0.001064090 -0.008004320 14 6 -0.001419018 0.002014008 -0.002641510 15 1 -0.000589699 0.000525745 0.002584755 16 1 0.002291812 -0.001545880 -0.000779856 17 6 -0.001494120 -0.003750885 -0.005270153 18 1 -0.000797964 0.001904543 -0.000118192 19 1 0.001768411 -0.000506783 0.001473087 ------------------------------------------------------------------- Cartesian Forces: Max 0.051015909 RMS 0.014168842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033435339 RMS 0.005646076 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.65D-02 DEPred=-4.54D-02 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 8.4853D-01 2.0094D+00 Trust test= 8.05D-01 RLast= 6.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00620 0.00915 0.01222 0.01338 Eigenvalues --- 0.01597 0.02678 0.02681 0.02682 0.02682 Eigenvalues --- 0.03678 0.04861 0.05536 0.06648 0.07543 Eigenvalues --- 0.07962 0.08605 0.10864 0.11797 0.12283 Eigenvalues --- 0.12667 0.13806 0.15242 0.15761 0.16000 Eigenvalues --- 0.16000 0.16000 0.18727 0.21121 0.24786 Eigenvalues --- 0.24981 0.26434 0.26676 0.27643 0.28117 Eigenvalues --- 0.29357 0.30849 0.31326 0.31479 0.31581 Eigenvalues --- 0.33028 0.37230 0.37230 0.37230 0.37347 Eigenvalues --- 0.38283 0.49123 0.53919 0.66602 0.77947 Eigenvalues --- 1.04228 RFO step: Lambda=-3.35986996D-02 EMin= 5.01348058D-03 Quartic linear search produced a step of 0.35301. Iteration 1 RMS(Cart)= 0.04596258 RMS(Int)= 0.02493643 Iteration 2 RMS(Cart)= 0.01718025 RMS(Int)= 0.00491377 Iteration 3 RMS(Cart)= 0.00066455 RMS(Int)= 0.00486016 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00486016 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00486016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83675 -0.00703 -0.01046 -0.02437 -0.03234 2.80441 R2 2.63039 -0.03344 0.06069 -0.15110 -0.08574 2.54465 R3 2.06401 -0.00437 0.00442 -0.01519 -0.01077 2.05324 R4 2.12459 -0.00810 -0.01093 -0.01911 -0.03005 2.09454 R5 3.51401 0.00084 0.02426 -0.00518 0.01819 3.53219 R6 2.87795 -0.00855 -0.00949 -0.01893 -0.02885 2.84910 R7 2.85416 0.00063 0.00247 -0.00671 -0.00271 2.85146 R8 2.09121 -0.00148 -0.00251 -0.00282 -0.00533 2.08588 R9 2.76566 -0.00808 -0.00714 -0.01599 -0.02382 2.74184 R10 2.88162 -0.00266 0.00801 -0.01151 -0.00463 2.87698 R11 2.06328 -0.00460 0.00682 -0.01725 -0.01043 2.05285 R12 3.11364 0.01338 0.02412 0.00542 0.02697 3.14060 R13 2.77886 -0.01589 -0.00260 -0.01355 -0.01615 2.76271 R14 2.80724 -0.00781 0.01425 -0.02669 -0.01447 2.79277 R15 2.52842 -0.00448 0.01707 -0.01952 -0.00246 2.52596 R16 2.52553 -0.00086 0.01269 -0.00965 0.00304 2.52857 R17 2.04331 -0.00084 0.00196 -0.00373 -0.00177 2.04154 R18 2.04479 -0.00085 0.00218 -0.00392 -0.00173 2.04306 R19 2.04678 -0.00092 0.00277 -0.00450 -0.00173 2.04506 R20 2.04619 -0.00117 0.00248 -0.00499 -0.00251 2.04368 A1 1.99808 0.00577 0.00188 0.02446 0.02318 2.02126 A2 2.07533 -0.00100 0.01355 0.03878 0.02696 2.10229 A3 2.06005 0.00171 0.03323 0.05808 0.06758 2.12763 A4 1.97122 0.00327 0.00463 0.02158 0.02333 1.99454 A5 1.81061 -0.00313 -0.01829 -0.01317 -0.02903 1.78158 A6 1.90487 0.00218 0.01743 0.01781 0.03502 1.93989 A7 1.99970 -0.00129 0.01122 -0.02125 -0.01064 1.98907 A8 1.88899 0.00037 0.00019 0.02197 0.02020 1.90919 A9 1.88484 -0.00149 -0.01542 -0.02874 -0.04336 1.84148 A10 2.00451 0.00328 0.00841 0.00918 0.01494 2.01945 A11 1.80530 0.00162 -0.01262 0.01512 0.00424 1.80954 A12 1.90195 -0.00116 0.01249 0.00852 0.02117 1.92313 A13 1.89839 -0.00714 -0.00913 -0.04441 -0.05436 1.84403 A14 1.94876 0.00074 0.00923 0.01123 0.01873 1.96748 A15 1.89730 0.00272 -0.01028 -0.00067 -0.01043 1.88687 A16 2.00427 0.00288 -0.00313 0.01303 0.00792 2.01219 A17 2.04743 0.00460 0.03749 0.06575 0.08230 2.12973 A18 2.07562 -0.00183 0.01423 0.03571 0.02655 2.10217 A19 2.10491 -0.00919 -0.00016 -0.04619 -0.04639 2.05852 A20 1.67258 -0.00011 0.00778 0.01667 0.02284 1.69542 A21 1.89887 -0.00447 -0.01471 -0.02136 -0.03565 1.86322 A22 2.02255 0.00084 -0.00449 -0.00660 -0.01087 2.01167 A23 1.96367 -0.00065 0.00741 -0.00818 -0.00199 1.96168 A24 2.13647 -0.00032 -0.00868 0.00472 -0.00335 2.13312 A25 2.18265 0.00092 0.00121 0.00348 0.00531 2.18797 A26 1.96084 0.00005 0.00773 -0.00266 0.00454 1.96538 A27 2.13498 0.00059 -0.00924 0.00720 -0.00180 2.13318 A28 2.18701 -0.00069 0.00156 -0.00441 -0.00259 2.18442 A29 2.14195 0.00145 0.00591 0.00431 0.01022 2.15217 A30 2.13712 0.00144 0.00651 0.00390 0.01041 2.14753 A31 2.00406 -0.00289 -0.01243 -0.00823 -0.02067 1.98339 A32 2.13842 0.00119 0.00610 0.00284 0.00893 2.14734 A33 2.14040 0.00141 0.00682 0.00350 0.01030 2.15070 A34 2.00437 -0.00260 -0.01292 -0.00636 -0.01930 1.98507 D1 3.03191 -0.00018 -0.00447 0.01970 0.01558 3.04749 D2 -1.07591 -0.00198 -0.00027 -0.00284 -0.00400 -1.07991 D3 0.92997 -0.00430 -0.01891 -0.03455 -0.05366 0.87631 D4 -0.68073 0.01161 0.07562 0.24707 0.32261 -0.35812 D5 1.49464 0.00981 0.07982 0.22454 0.30303 1.79767 D6 -2.78267 0.00749 0.06118 0.19283 0.25337 -2.52930 D7 -0.00292 0.00221 0.00134 0.02213 0.02324 0.02032 D8 2.56289 0.01092 0.07102 0.22314 0.30313 2.86602 D9 -2.57876 -0.00852 -0.06918 -0.19657 -0.27431 -2.85307 D10 -0.01295 0.00019 0.00050 0.00444 0.00558 -0.00737 D11 1.00110 -0.00237 0.00466 -0.02264 -0.01535 0.98575 D12 3.09353 -0.00289 -0.00132 -0.02908 -0.02851 3.06502 D13 -3.12524 -0.00127 0.00448 -0.01769 -0.01273 -3.13796 D14 -1.03281 -0.00179 -0.00151 -0.02414 -0.02588 -1.05869 D15 -1.01899 -0.00271 0.00112 -0.02425 -0.02416 -1.04315 D16 1.07344 -0.00324 -0.00487 -0.03069 -0.03731 1.03612 D17 -0.91324 0.00652 0.01253 0.03535 0.04669 -0.86654 D18 2.20086 0.00446 0.01430 0.04016 0.05353 2.25439 D19 -3.06490 0.00091 -0.00340 -0.01609 -0.02033 -3.08524 D20 0.04920 -0.00115 -0.00164 -0.01128 -0.01350 0.03570 D21 1.04420 0.00319 -0.00757 0.01417 0.00713 1.05133 D22 -2.12489 0.00113 -0.00581 0.01897 0.01397 -2.11092 D23 -3.11861 -0.00009 -0.00344 -0.02718 -0.03104 3.13354 D24 0.60866 -0.01124 -0.08464 -0.24200 -0.32586 0.28280 D25 1.09857 0.00584 0.01149 0.01228 0.02478 1.12335 D26 -1.45735 -0.00531 -0.06970 -0.20255 -0.27004 -1.72739 D27 -0.91765 0.00244 0.02383 0.00190 0.02534 -0.89231 D28 2.80961 -0.00871 -0.05737 -0.21292 -0.26948 2.54013 D29 -1.02401 0.00234 -0.01067 0.00587 -0.00617 -1.03018 D30 3.12088 0.00118 -0.00839 0.00895 0.00058 3.12146 D31 0.99552 0.00297 -0.00744 0.02271 0.01552 1.01105 D32 0.89051 -0.00527 -0.01884 -0.02692 -0.04456 0.84595 D33 -2.22254 -0.00346 -0.01680 -0.02799 -0.04384 -2.26638 D34 3.12324 -0.00133 0.00687 0.00004 0.00777 3.13101 D35 0.01019 0.00048 0.00891 -0.00104 0.00849 0.01868 D36 -1.06559 -0.00796 -0.00537 -0.04860 -0.05483 -1.12042 D37 2.10454 -0.00615 -0.00333 -0.04967 -0.05411 2.05043 D38 0.01840 -0.00002 0.00350 0.00867 0.01205 0.03045 D39 -1.97438 0.00495 0.01755 0.02597 0.04385 -1.93053 D40 0.00878 -0.00142 0.00212 -0.00130 0.00083 0.00961 D41 -3.10435 0.00069 0.00054 -0.00650 -0.00626 -3.11061 D42 3.12093 -0.00331 -0.00014 -0.00017 -0.00009 3.12085 D43 0.00781 -0.00120 -0.00172 -0.00537 -0.00718 0.00063 D44 3.13075 -0.00106 -0.00287 0.00119 -0.00154 3.12921 D45 -0.01420 -0.00154 -0.00438 -0.00774 -0.01198 -0.02619 D46 0.02137 0.00101 -0.00062 0.00017 -0.00058 0.02079 D47 -3.12358 0.00053 -0.00213 -0.00876 -0.01102 -3.13461 D48 0.09621 -0.00009 -0.00732 -0.02320 -0.03065 0.06556 D49 -3.05769 -0.00033 -0.00844 -0.02630 -0.03487 -3.09256 D50 -3.07654 -0.00241 -0.00525 -0.01769 -0.02281 -3.09936 D51 0.05274 -0.00265 -0.00638 -0.02079 -0.02704 0.02570 Item Value Threshold Converged? Maximum Force 0.033435 0.000450 NO RMS Force 0.005646 0.000300 NO Maximum Displacement 0.274372 0.001800 NO RMS Displacement 0.059243 0.001200 NO Predicted change in Energy=-2.426340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902189 -0.684483 -0.200793 2 6 0 -1.441893 -0.840449 0.012639 3 6 0 -2.312155 1.649206 -0.022172 4 6 0 -3.361932 0.581160 -0.206842 5 1 0 -3.494871 -1.512533 -0.579741 6 1 0 -4.343489 0.835634 -0.596559 7 1 0 -2.680479 2.689673 -0.033960 8 1 0 -1.104853 -1.892122 0.106986 9 8 0 -1.476454 1.516338 -1.200780 10 8 0 0.720136 0.054318 -1.303272 11 16 0 -0.732600 0.054254 -1.467277 12 6 0 -1.458653 1.341173 1.200307 13 6 0 -0.981365 -0.057416 1.215914 14 6 0 -0.242819 -0.608734 2.185968 15 1 0 0.122086 -1.624904 2.148983 16 1 0 0.057476 -0.072375 3.075353 17 6 0 -1.219936 2.250667 2.150333 18 1 0 -0.624689 2.042728 3.029874 19 1 0 -1.592276 3.265070 2.106524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484029 0.000000 3 C 2.413741 2.637602 0.000000 4 C 1.346570 2.399102 1.508925 0.000000 5 H 1.086526 2.239939 3.421445 2.130792 0.000000 6 H 2.131838 3.405824 2.262329 1.086320 2.496863 7 H 3.385545 3.741394 1.103800 2.222633 4.315049 8 H 2.187129 1.108383 3.743696 3.363036 2.515525 9 O 2.806476 2.651042 1.450920 2.327552 3.692391 10 O 3.857787 2.684511 3.657823 4.259459 4.554645 11 S 2.618556 1.869156 2.669681 2.963058 3.297375 12 C 2.854848 2.484010 1.522434 2.485993 3.931716 13 C 2.467759 1.507679 2.493274 2.845894 3.414594 14 C 3.574159 2.492956 3.775755 4.107342 4.363696 15 H 3.943612 2.761406 4.621606 4.749212 4.532211 16 H 4.457288 3.495462 4.263057 4.784586 5.296502 17 C 4.119814 3.764836 2.504891 3.596064 5.175935 18 H 4.802280 4.252556 3.509614 4.483862 5.822984 19 H 4.757999 4.611101 2.767778 3.960647 5.801843 6 7 8 9 10 6 H 0.000000 7 H 2.553347 0.000000 8 H 4.292364 4.847196 0.000000 9 O 3.008044 2.046427 3.669596 0.000000 10 O 5.172059 4.485580 3.017953 2.640646 0.000000 11 S 3.795685 3.576879 2.530860 1.661935 1.461964 12 C 3.436070 2.198801 3.431431 2.407534 3.559638 13 C 3.922560 3.463476 2.147351 2.926128 3.042020 14 C 5.161797 4.663663 2.590822 4.184238 3.679907 15 H 5.790822 5.588845 2.397194 4.862473 3.885294 16 H 5.803095 4.979270 3.670653 4.812719 4.430296 17 C 4.393668 2.664028 4.620737 3.440204 4.529372 18 H 5.332689 3.745916 4.925127 4.347532 4.953634 19 H 4.558288 2.469198 5.552690 3.742959 5.223302 11 12 13 14 15 11 S 0.000000 12 C 3.049479 0.000000 13 C 2.697011 1.477869 0.000000 14 C 3.745082 2.500383 1.338061 0.000000 15 H 4.077670 3.492326 2.131958 1.080336 0.000000 16 H 4.612563 2.795096 2.130006 1.081139 1.809056 17 C 4.260144 1.336680 2.501459 3.021953 4.101351 18 H 4.918338 2.129552 2.797905 2.808603 3.845149 19 H 4.880619 2.130837 3.493610 4.102889 5.181958 16 17 18 19 16 H 0.000000 17 C 2.807840 0.000000 18 H 2.222853 1.082197 0.000000 19 H 3.846927 1.081467 1.811883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410214 -0.871873 1.716958 2 6 0 0.433487 0.484355 1.114922 3 6 0 -0.453841 -1.431172 -0.466329 4 6 0 -0.053828 -1.857034 0.924889 5 1 0 0.967375 -1.080412 2.626146 6 1 0 0.112187 -2.906065 1.153065 7 1 0 -0.827803 -2.234834 -1.124093 8 1 0 0.730068 1.289445 1.816622 9 8 0 0.792844 -0.986885 -1.060932 10 8 0 1.627767 1.518287 -1.055626 11 16 0 1.610290 0.255509 -0.319131 12 6 0 -1.397817 -0.238581 -0.399672 13 6 0 -0.897017 0.826694 0.493907 14 6 0 -1.538096 1.969415 0.765228 15 1 0 -1.126804 2.745515 1.394223 16 1 0 -2.512322 2.208857 0.362223 17 6 0 -2.558639 -0.210637 -1.061810 18 1 0 -3.244515 0.625148 -1.015033 19 1 0 -2.894507 -1.014030 -1.703154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3878285 1.1049833 0.9531779 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8259247666 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.007759 -0.009560 -0.016527 Ang= -2.36 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) = -0.251239946920E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9993 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 -0.003054607 0.004034758 -0.013576805 2 6 -0.000701935 -0.008299560 0.012063532 3 6 -0.000937878 -0.001481067 0.005920900 4 6 -0.002873788 -0.002515785 -0.011749774 5 1 0.000859101 -0.004031773 0.009367165 6 1 -0.000535403 0.003994479 0.009722283 7 1 -0.000493505 0.001210870 -0.004059839 8 1 0.000118616 0.000084638 -0.006388383 9 8 -0.002715287 0.015438011 0.000509510 10 8 -0.006474512 0.002110312 0.001118999 11 16 0.016847777 -0.012141487 -0.007282407 12 6 -0.001822253 0.002855681 0.005587640 13 6 0.002049309 -0.001623427 0.003052960 14 6 -0.000978137 0.001987627 -0.001899289 15 1 -0.000609158 0.000106811 0.001102376 16 1 0.001292544 -0.000429897 -0.000660483 17 6 -0.000352880 -0.001833750 -0.003367038 18 1 -0.000139453 0.000703630 -0.000048280 19 1 0.000521450 -0.000170073 0.000586934 ------------------------------------------------------------------- Cartesian Forces: Max 0.016847777 RMS 0.005549262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014150419 RMS 0.002514625 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.13D-02 DEPred=-2.43D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-01 DXNew= 1.4270D+00 2.6000D+00 Trust test= 8.79D-01 RLast= 8.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00566 0.00907 0.00991 0.01400 Eigenvalues --- 0.01561 0.02646 0.02682 0.02682 0.02683 Eigenvalues --- 0.03694 0.04491 0.05077 0.06742 0.07463 Eigenvalues --- 0.07932 0.08787 0.10657 0.12332 0.13004 Eigenvalues --- 0.14191 0.14617 0.15540 0.15801 0.16000 Eigenvalues --- 0.16000 0.16000 0.18558 0.20942 0.24718 Eigenvalues --- 0.24989 0.26243 0.26740 0.27462 0.28111 Eigenvalues --- 0.29407 0.30723 0.31383 0.31544 0.31594 Eigenvalues --- 0.33529 0.37230 0.37230 0.37230 0.37328 Eigenvalues --- 0.38681 0.50285 0.53912 0.68167 0.77591 Eigenvalues --- 1.02907 RFO step: Lambda=-5.88591105D-03 EMin= 4.43112858D-03 Quartic linear search produced a step of 0.55263. Iteration 1 RMS(Cart)= 0.05131421 RMS(Int)= 0.01413609 Iteration 2 RMS(Cart)= 0.01026180 RMS(Int)= 0.00481872 Iteration 3 RMS(Cart)= 0.00022185 RMS(Int)= 0.00481241 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00481241 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80441 0.00508 -0.01787 0.03905 0.02346 2.82787 R2 2.54465 0.00457 -0.04738 0.03157 -0.01170 2.53294 R3 2.05324 -0.00066 -0.00595 -0.00138 -0.00733 2.04591 R4 2.09454 -0.00059 -0.01660 0.01121 -0.00540 2.08914 R5 3.53219 0.00610 0.01005 0.02509 0.03426 3.56646 R6 2.84910 0.00286 -0.01594 0.03124 0.01515 2.86425 R7 2.85146 0.00320 -0.00150 0.00939 0.00915 2.86061 R8 2.08588 0.00135 -0.00295 0.00808 0.00514 2.09102 R9 2.74184 0.00295 -0.01316 0.02276 0.00879 2.75064 R10 2.87698 0.00124 -0.00256 0.00540 0.00202 2.87900 R11 2.05285 -0.00207 -0.00577 -0.00858 -0.01435 2.03850 R12 3.14060 0.01415 0.01490 0.02066 0.03277 3.17337 R13 2.76271 -0.00631 -0.00892 0.00034 -0.00859 2.75412 R14 2.79277 0.00178 -0.00800 0.01411 0.00485 2.79762 R15 2.52596 -0.00289 -0.00136 -0.01189 -0.01325 2.51271 R16 2.52857 -0.00191 0.00168 -0.01030 -0.00862 2.51995 R17 2.04154 -0.00034 -0.00098 -0.00049 -0.00147 2.04007 R18 2.04306 -0.00040 -0.00096 -0.00072 -0.00168 2.04138 R19 2.04506 -0.00025 -0.00095 -0.00022 -0.00117 2.04389 R20 2.04368 -0.00036 -0.00139 -0.00032 -0.00171 2.04197 A1 2.02126 0.00017 0.01281 -0.00484 0.00453 2.02579 A2 2.10229 -0.00289 0.01490 -0.01252 -0.02149 2.08080 A3 2.12763 0.00369 0.03735 0.03497 0.04874 2.17637 A4 1.99454 0.00038 0.01289 -0.00161 0.00857 2.00311 A5 1.78158 0.00210 -0.01604 0.03457 0.02135 1.80293 A6 1.93989 -0.00119 0.01935 -0.02281 -0.00307 1.93682 A7 1.98907 -0.00222 -0.00588 -0.04006 -0.04679 1.94227 A8 1.90919 0.00225 0.01116 0.02992 0.03971 1.94890 A9 1.84148 -0.00164 -0.02396 -0.00220 -0.02609 1.81539 A10 2.01945 -0.00079 0.00826 -0.01777 -0.01123 2.00822 A11 1.80954 0.00324 0.00234 0.03683 0.04138 1.85092 A12 1.92313 -0.00062 0.01170 -0.02209 -0.01006 1.91307 A13 1.84403 -0.00197 -0.03004 -0.00018 -0.03132 1.81271 A14 1.96748 0.00104 0.01035 0.00700 0.01696 1.98445 A15 1.88687 -0.00080 -0.00576 0.00153 -0.00423 1.88265 A16 2.01219 -0.00016 0.00438 -0.00767 -0.00472 2.00747 A17 2.12973 0.00434 0.04548 0.03455 0.05979 2.18952 A18 2.10217 -0.00323 0.01467 -0.01184 -0.01848 2.08368 A19 2.05852 -0.00210 -0.02564 0.01439 -0.01091 2.04762 A20 1.69542 -0.00089 0.01262 -0.01563 -0.00426 1.69116 A21 1.86322 -0.00044 -0.01970 0.00981 -0.00971 1.85351 A22 2.01167 -0.00085 -0.00601 -0.01148 -0.01725 1.99443 A23 1.96168 0.00106 -0.00110 -0.00137 -0.00387 1.95782 A24 2.13312 -0.00115 -0.00185 -0.00045 -0.00206 2.13106 A25 2.18797 0.00010 0.00294 0.00307 0.00622 2.19419 A26 1.96538 0.00076 0.00251 -0.00127 0.00075 1.96613 A27 2.13318 0.00054 -0.00099 0.00659 0.00566 2.13883 A28 2.18442 -0.00130 -0.00143 -0.00485 -0.00623 2.17819 A29 2.15217 0.00048 0.00565 -0.00015 0.00548 2.15765 A30 2.14753 0.00053 0.00575 0.00008 0.00582 2.15335 A31 1.98339 -0.00101 -0.01142 -0.00002 -0.01145 1.97194 A32 2.14734 0.00042 0.00493 -0.00024 0.00468 2.15202 A33 2.15070 0.00051 0.00569 0.00004 0.00572 2.15642 A34 1.98507 -0.00094 -0.01066 0.00019 -0.01049 1.97458 D1 3.04749 0.00116 0.00861 0.02667 0.03632 3.08381 D2 -1.07991 0.00008 -0.00221 0.00012 -0.00197 -1.08188 D3 0.87631 -0.00119 -0.02966 0.00619 -0.02223 0.85408 D4 -0.35812 0.00567 0.17829 0.10328 0.27834 -0.07977 D5 1.79767 0.00459 0.16746 0.07673 0.24006 2.03772 D6 -2.52930 0.00331 0.14002 0.08280 0.21980 -2.30950 D7 0.02032 0.00050 0.01285 0.01736 0.02999 0.05031 D8 2.86602 0.00338 0.16752 0.07023 0.24881 3.11483 D9 -2.85307 -0.00298 -0.15159 -0.05252 -0.21487 -3.06794 D10 -0.00737 -0.00010 0.00308 0.00035 0.00396 -0.00341 D11 0.98575 -0.00118 -0.00848 -0.01499 -0.02200 0.96375 D12 3.06502 -0.00261 -0.01575 -0.03092 -0.04535 3.01968 D13 -3.13796 -0.00052 -0.00703 -0.01574 -0.02336 3.12187 D14 -1.05869 -0.00195 -0.01430 -0.03167 -0.04671 -1.10540 D15 -1.04315 -0.00013 -0.01335 -0.00334 -0.01733 -1.06048 D16 1.03612 -0.00155 -0.02062 -0.01927 -0.04068 0.99544 D17 -0.86654 0.00072 0.02580 -0.00586 0.01743 -0.84912 D18 2.25439 0.00071 0.02958 0.01807 0.04592 2.30031 D19 -3.08524 -0.00059 -0.01124 -0.00951 -0.02275 -3.10799 D20 0.03570 -0.00060 -0.00746 0.01441 0.00574 0.04144 D21 1.05133 0.00179 0.00394 0.02309 0.02750 1.07883 D22 -2.11092 0.00178 0.00772 0.04702 0.05599 -2.05493 D23 3.13354 -0.00047 -0.01715 -0.02404 -0.04246 3.09108 D24 0.28280 -0.00468 -0.18008 -0.08450 -0.26126 0.02153 D25 1.12335 0.00022 0.01369 -0.03882 -0.02521 1.09814 D26 -1.72739 -0.00399 -0.14924 -0.09929 -0.24401 -1.97140 D27 -0.89231 -0.00027 0.01400 -0.05003 -0.03753 -0.92984 D28 2.54013 -0.00448 -0.14893 -0.11050 -0.25633 2.28380 D29 -1.03018 0.00021 -0.00341 0.00687 0.00233 -1.02785 D30 3.12146 0.00046 0.00032 0.00935 0.01037 3.13184 D31 1.01105 0.00074 0.00858 0.00042 0.00953 1.02058 D32 0.84595 0.00071 -0.02462 0.05262 0.03026 0.87621 D33 -2.26638 0.00051 -0.02423 0.00803 -0.01445 -2.28083 D34 3.13101 -0.00005 0.00430 0.01479 0.02030 -3.13187 D35 0.01868 -0.00024 0.00469 -0.02979 -0.02440 -0.00572 D36 -1.12042 -0.00237 -0.03030 0.01956 -0.01117 -1.13159 D37 2.05043 -0.00257 -0.02990 -0.02503 -0.05588 1.99455 D38 0.03045 -0.00006 0.00666 0.00130 0.00796 0.03841 D39 -1.93053 0.00122 0.02423 0.00254 0.02689 -1.90364 D40 0.00961 -0.00026 0.00046 -0.01919 -0.01900 -0.00939 D41 -3.11061 -0.00028 -0.00346 -0.04411 -0.04842 3.12416 D42 3.12085 -0.00008 -0.00005 0.02699 0.02747 -3.13487 D43 0.00063 -0.00010 -0.00397 0.00207 -0.00194 -0.00131 D44 3.12921 0.00021 -0.00085 0.03114 0.03073 -3.12325 D45 -0.02619 0.00004 -0.00662 0.02989 0.02370 -0.00249 D46 0.02079 -0.00002 -0.00032 -0.01932 -0.02007 0.00072 D47 -3.13461 -0.00020 -0.00609 -0.02057 -0.02710 3.12148 D48 0.06556 -0.00085 -0.01694 -0.03253 -0.04982 0.01574 D49 -3.09256 -0.00108 -0.01927 -0.03953 -0.05916 3.13146 D50 -3.09936 -0.00083 -0.01261 -0.00544 -0.01769 -3.11705 D51 0.02570 -0.00106 -0.01494 -0.01245 -0.02703 -0.00133 Item Value Threshold Converged? Maximum Force 0.014150 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.325706 0.001800 NO RMS Displacement 0.059225 0.001200 NO Predicted change in Energy=-6.341423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913749 -0.678347 -0.258236 2 6 0 -1.447569 -0.852963 -0.014978 3 6 0 -2.304104 1.643174 -0.050303 4 6 0 -3.367058 0.582971 -0.244187 5 1 0 -3.525163 -1.550844 -0.450713 6 1 0 -4.387426 0.883134 -0.424203 7 1 0 -2.670338 2.686621 -0.088662 8 1 0 -1.106756 -1.903852 0.025880 9 8 0 -1.419581 1.541522 -1.201815 10 8 0 0.778027 0.083228 -1.194308 11 16 0 -0.655117 0.068591 -1.458796 12 6 0 -1.487210 1.326317 1.196029 13 6 0 -1.003624 -0.072873 1.206379 14 6 0 -0.250949 -0.610892 2.166710 15 1 0 0.109613 -1.628210 2.144256 16 1 0 0.080536 -0.065028 3.037968 17 6 0 -1.244975 2.238296 2.132852 18 1 0 -0.654143 2.039293 3.016665 19 1 0 -1.601372 3.257069 2.080943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496446 0.000000 3 C 2.409224 2.639243 0.000000 4 C 1.340377 2.408088 1.513767 0.000000 5 H 1.082648 2.234569 3.442828 2.149609 0.000000 6 H 2.153483 3.438642 2.248931 1.078728 2.582334 7 H 3.378019 3.745564 1.106518 2.221475 4.337963 8 H 2.201774 1.105527 3.744441 3.371379 2.490069 9 O 2.837375 2.672625 1.455574 2.372454 3.815803 10 O 3.883998 2.687108 3.638917 4.281847 4.662678 11 S 2.664710 1.887287 2.679986 3.015707 3.446152 12 C 2.858073 2.493466 1.523502 2.482059 3.891410 13 C 2.481990 1.515698 2.493053 2.849578 3.359838 14 C 3.602141 2.500052 3.769802 4.116779 4.295916 15 H 3.976799 2.772745 4.619965 4.762482 4.466704 16 H 4.495205 3.503773 4.259328 4.803993 5.232553 17 C 4.124187 3.769629 2.498418 3.590774 5.121684 18 H 4.818337 4.264450 3.505079 4.484857 5.757999 19 H 4.762520 4.616157 2.764182 3.959126 5.764225 6 7 8 9 10 6 H 0.000000 7 H 2.512677 0.000000 8 H 4.328124 4.850810 0.000000 9 O 3.137875 2.028486 3.670926 0.000000 10 O 5.283448 4.459970 2.998292 2.637453 0.000000 11 S 3.957776 3.576655 2.509736 1.679276 1.457419 12 C 3.351539 2.213741 3.456586 2.408432 3.519984 13 C 3.875934 3.474173 2.180986 2.928940 2.993651 14 C 5.104448 4.670518 2.643351 4.164798 3.582881 15 H 5.755623 5.597483 2.458261 4.856112 3.810749 16 H 5.731346 4.991462 3.723387 4.775679 4.291927 17 C 4.272001 2.677271 4.649282 3.411156 4.450489 18 H 5.207080 3.758608 4.969713 4.316161 4.858971 19 H 4.435473 2.485012 5.577010 3.708457 5.144131 11 12 13 14 15 11 S 0.000000 12 C 3.053252 0.000000 13 C 2.691584 1.480438 0.000000 14 C 3.710706 2.494662 1.333499 0.000000 15 H 4.055358 3.489729 2.130254 1.079558 0.000000 16 H 4.558500 2.790413 2.128423 1.080250 1.800863 17 C 4.237391 1.329669 2.501620 3.017798 4.096939 18 H 4.890135 2.125335 2.803662 2.812200 3.846427 19 H 4.857113 2.126948 3.494379 4.097819 5.176624 16 17 18 19 16 H 0.000000 17 C 2.807403 0.000000 18 H 2.228985 1.081577 0.000000 19 H 3.844612 1.080561 1.804383 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379562 -0.996185 1.689916 2 6 0 0.464908 0.399778 1.157606 3 6 0 -0.494347 -1.398840 -0.518820 4 6 0 -0.138183 -1.912478 0.859881 5 1 0 0.748261 -1.205428 2.686111 6 1 0 -0.248140 -2.963180 1.078025 7 1 0 -0.874914 -2.165037 -1.220598 8 1 0 0.841326 1.148317 1.878848 9 8 0 0.757044 -0.964304 -1.122056 10 8 0 1.620491 1.524406 -0.991904 11 16 0 1.624525 0.230226 -0.321716 12 6 0 -1.400163 -0.180418 -0.392314 13 6 0 -0.853122 0.827768 0.543636 14 6 0 -1.430457 1.996074 0.826416 15 1 0 -1.003445 2.727338 1.496013 16 1 0 -2.364548 2.318460 0.389973 17 6 0 -2.534169 -0.068802 -1.077582 18 1 0 -3.183231 0.794122 -1.015204 19 1 0 -2.892160 -0.820403 -1.766459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3653928 1.1149715 0.9595594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6311486043 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.021594 0.000755 0.018926 Ang= -3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316135726720E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9991 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 0.004636003 -0.003603627 0.001571832 2 6 -0.001705982 0.002023765 0.002460510 3 6 0.001016768 -0.000549618 -0.001985789 4 6 0.000465556 0.003579343 -0.002137836 5 1 0.000589974 -0.001027989 0.001235329 6 1 -0.000606914 0.001020678 0.001266161 7 1 -0.000249915 0.000294818 -0.001707407 8 1 -0.001072420 0.000922979 -0.002217043 9 8 -0.004505627 0.006731688 0.003818973 10 8 -0.002035281 0.001748084 0.000288011 11 16 0.004814273 -0.008135209 -0.000061605 12 6 -0.001244409 -0.002708437 -0.004107319 13 6 -0.002982455 -0.002786637 -0.004432749 14 6 0.001780711 -0.001227843 0.001136864 15 1 -0.000187136 -0.000462686 0.000292382 16 1 0.000300087 0.000067730 0.000285099 17 6 0.001242504 0.003553548 0.003262735 18 1 -0.000025341 0.000113250 0.000694493 19 1 -0.000230397 0.000446161 0.000337361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008135209 RMS 0.002512712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006250317 RMS 0.001361255 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.49D-03 DEPred=-6.34D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 2.4000D+00 2.2151D+00 Trust test= 1.02D+00 RLast= 7.38D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00551 0.00887 0.00935 0.01442 Eigenvalues --- 0.01543 0.02599 0.02683 0.02683 0.02692 Eigenvalues --- 0.03596 0.04331 0.04856 0.06725 0.07641 Eigenvalues --- 0.07995 0.08834 0.10365 0.12132 0.13257 Eigenvalues --- 0.14116 0.15502 0.15893 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.18450 0.20701 0.24674 Eigenvalues --- 0.25021 0.26138 0.26760 0.27446 0.28246 Eigenvalues --- 0.29458 0.30823 0.31404 0.31556 0.31634 Eigenvalues --- 0.33540 0.37230 0.37230 0.37230 0.37321 Eigenvalues --- 0.39382 0.50966 0.53931 0.68370 0.76513 Eigenvalues --- 1.02696 RFO step: Lambda=-9.65121999D-04 EMin= 3.96456044D-03 Quartic linear search produced a step of 0.15771. Iteration 1 RMS(Cart)= 0.02284077 RMS(Int)= 0.00069546 Iteration 2 RMS(Cart)= 0.00044834 RMS(Int)= 0.00057518 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00057518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82787 -0.00403 0.00370 -0.02023 -0.01648 2.81139 R2 2.53294 0.00460 -0.00185 0.00460 0.00323 2.53618 R3 2.04591 0.00028 -0.00116 -0.00056 -0.00172 2.04419 R4 2.08914 -0.00129 -0.00085 -0.00740 -0.00826 2.08089 R5 3.56646 -0.00108 0.00540 0.00466 0.00986 3.57632 R6 2.86425 -0.00359 0.00239 -0.01976 -0.01738 2.84687 R7 2.86061 -0.00107 0.00144 -0.00487 -0.00306 2.85755 R8 2.09102 0.00042 0.00081 0.00073 0.00154 2.09256 R9 2.75064 -0.00362 0.00139 -0.01391 -0.01253 2.73811 R10 2.87900 0.00034 0.00032 0.00448 0.00471 2.88371 R11 2.03850 0.00065 -0.00226 0.00085 -0.00141 2.03709 R12 3.17337 0.00625 0.00517 0.01209 0.01693 3.19031 R13 2.75412 -0.00193 -0.00135 -0.00312 -0.00447 2.74965 R14 2.79762 0.00236 0.00077 0.00779 0.00843 2.80605 R15 2.51271 0.00603 -0.00209 0.01256 0.01047 2.52318 R16 2.51995 0.00296 -0.00136 0.00645 0.00509 2.52503 R17 2.04007 0.00037 -0.00023 0.00117 0.00094 2.04101 R18 2.04138 0.00036 -0.00026 0.00116 0.00089 2.04227 R19 2.04389 0.00053 -0.00018 0.00172 0.00153 2.04542 R20 2.04197 0.00048 -0.00027 0.00148 0.00121 2.04317 A1 2.02579 0.00026 0.00071 0.00170 0.00198 2.02777 A2 2.08080 -0.00133 -0.00339 -0.01163 -0.01693 2.06387 A3 2.17637 0.00108 0.00769 0.00926 0.01506 2.19142 A4 2.00311 -0.00052 0.00135 -0.00563 -0.00423 1.99888 A5 1.80293 0.00104 0.00337 0.01611 0.01970 1.82263 A6 1.93682 -0.00033 -0.00048 -0.00695 -0.00756 1.92926 A7 1.94227 -0.00052 -0.00738 -0.01110 -0.01853 1.92374 A8 1.94890 0.00059 0.00626 0.01142 0.01753 1.96643 A9 1.81539 -0.00023 -0.00411 -0.00389 -0.00784 1.80755 A10 2.00822 0.00010 -0.00177 -0.00095 -0.00292 2.00530 A11 1.85092 0.00098 0.00653 -0.00010 0.00665 1.85757 A12 1.91307 -0.00150 -0.00159 -0.00070 -0.00218 1.91089 A13 1.81271 -0.00090 -0.00494 -0.01383 -0.01890 1.79381 A14 1.98445 0.00137 0.00267 0.01439 0.01708 2.00153 A15 1.88265 -0.00001 -0.00067 -0.00063 -0.00130 1.88135 A16 2.00747 -0.00004 -0.00074 0.00232 0.00074 2.00821 A17 2.18952 0.00098 0.00943 0.00888 0.01552 2.20504 A18 2.08368 -0.00090 -0.00292 -0.00808 -0.01376 2.06992 A19 2.04762 -0.00059 -0.00172 -0.00734 -0.00888 2.03873 A20 1.69116 -0.00010 -0.00067 0.00309 0.00207 1.69324 A21 1.85351 0.00054 -0.00153 -0.00234 -0.00390 1.84961 A22 1.99443 -0.00101 -0.00272 -0.01373 -0.01627 1.97815 A23 1.95782 -0.00019 -0.00061 0.00130 0.00044 1.95826 A24 2.13106 0.00003 -0.00033 -0.00142 -0.00173 2.12933 A25 2.19419 0.00016 0.00098 0.00040 0.00139 2.19558 A26 1.96613 0.00087 0.00012 -0.00184 -0.00183 1.96430 A27 2.13883 -0.00125 0.00089 -0.00297 -0.00205 2.13678 A28 2.17819 0.00038 -0.00098 0.00479 0.00383 2.18202 A29 2.15765 0.00002 0.00086 0.00139 0.00224 2.15989 A30 2.15335 0.00018 0.00092 0.00250 0.00340 2.15675 A31 1.97194 -0.00019 -0.00181 -0.00368 -0.00549 1.96644 A32 2.15202 0.00025 0.00074 0.00288 0.00357 2.15559 A33 2.15642 0.00017 0.00090 0.00248 0.00334 2.15976 A34 1.97458 -0.00041 -0.00165 -0.00505 -0.00675 1.96783 D1 3.08381 0.00092 0.00573 0.05138 0.05717 3.14098 D2 -1.08188 0.00071 -0.00031 0.04556 0.04534 -1.03654 D3 0.85408 0.00083 -0.00351 0.04640 0.04311 0.89720 D4 -0.07977 0.00092 0.04390 0.01985 0.06334 -0.01643 D5 2.03772 0.00071 0.03786 0.01402 0.05151 2.08923 D6 -2.30950 0.00083 0.03467 0.01486 0.04928 -2.26022 D7 0.05031 -0.00012 0.00473 -0.05234 -0.04776 0.00256 D8 3.11483 0.00036 0.03924 -0.00505 0.03611 -3.13225 D9 -3.06794 -0.00008 -0.03389 -0.01856 -0.05396 -3.12190 D10 -0.00341 0.00039 0.00062 0.02873 0.02990 0.02648 D11 0.96375 -0.00028 -0.00347 -0.00897 -0.01262 0.95113 D12 3.01968 -0.00126 -0.00715 -0.02328 -0.03050 2.98917 D13 3.12187 -0.00054 -0.00368 -0.01169 -0.01567 3.10619 D14 -1.10540 -0.00151 -0.00737 -0.02600 -0.03355 -1.13895 D15 -1.06048 -0.00025 -0.00273 -0.00615 -0.00893 -1.06941 D16 0.99544 -0.00122 -0.00642 -0.02046 -0.02681 0.96863 D17 -0.84912 -0.00074 0.00275 -0.01120 -0.00863 -0.85774 D18 2.30031 -0.00065 0.00724 -0.00969 -0.00255 2.29776 D19 -3.10799 -0.00025 -0.00359 -0.00722 -0.01101 -3.11900 D20 0.04144 -0.00016 0.00090 -0.00570 -0.00494 0.03650 D21 1.07883 0.00020 0.00434 0.00246 0.00692 1.08575 D22 -2.05493 0.00029 0.00883 0.00398 0.01299 -2.04194 D23 3.09108 -0.00033 -0.00670 0.02086 0.01379 3.10487 D24 0.02153 -0.00086 -0.04120 -0.02412 -0.06448 -0.04295 D25 1.09814 0.00009 -0.00398 0.03833 0.03415 1.13229 D26 -1.97140 -0.00044 -0.03848 -0.00665 -0.04413 -2.01553 D27 -0.92984 0.00031 -0.00592 0.03947 0.03318 -0.89666 D28 2.28380 -0.00022 -0.04043 -0.00552 -0.04510 2.23870 D29 -1.02785 0.00066 0.00037 0.00072 0.00102 -1.02683 D30 3.13184 0.00053 0.00164 0.00863 0.01049 -3.14086 D31 1.02058 -0.00058 0.00150 -0.00045 0.00125 1.02183 D32 0.87621 -0.00003 0.00477 -0.00644 -0.00139 0.87482 D33 -2.28083 0.00010 -0.00228 0.01228 0.01022 -2.27062 D34 -3.13187 -0.00006 0.00320 0.00373 0.00717 -3.12470 D35 -0.00572 0.00007 -0.00385 0.02245 0.01877 0.01305 D36 -1.13159 -0.00040 -0.00176 -0.00562 -0.00741 -1.13901 D37 1.99455 -0.00027 -0.00881 0.01311 0.00419 1.99875 D38 0.03841 0.00015 0.00126 -0.00085 0.00030 0.03871 D39 -1.90364 -0.00010 0.00424 0.00437 0.00853 -1.89511 D40 -0.00939 -0.00018 -0.00300 -0.00428 -0.00727 -0.01666 D41 3.12416 -0.00028 -0.00764 -0.00588 -0.01356 3.11060 D42 -3.13487 -0.00031 0.00433 -0.02380 -0.01937 3.12895 D43 -0.00131 -0.00041 -0.00031 -0.02540 -0.02566 -0.02698 D44 -3.12325 -0.00035 0.00485 -0.02245 -0.01755 -3.14079 D45 -0.00249 0.00013 0.00374 -0.00263 0.00117 -0.00132 D46 0.00072 -0.00021 -0.00316 -0.00109 -0.00431 -0.00358 D47 3.12148 0.00027 -0.00427 0.01874 0.01441 3.13589 D48 0.01574 -0.00042 -0.00786 -0.01665 -0.02455 -0.00881 D49 3.13146 -0.00016 -0.00933 -0.00590 -0.01527 3.11619 D50 -3.11705 -0.00032 -0.00279 -0.01491 -0.01767 -3.13472 D51 -0.00133 -0.00006 -0.00426 -0.00416 -0.00839 -0.00972 Item Value Threshold Converged? Maximum Force 0.006250 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.138989 0.001800 NO RMS Displacement 0.022871 0.001200 NO Predicted change in Energy=-6.060041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913491 -0.677434 -0.237491 2 6 0 -1.452926 -0.853370 -0.015853 3 6 0 -2.298476 1.646304 -0.066810 4 6 0 -3.360183 0.587847 -0.264403 5 1 0 -3.520387 -1.561928 -0.377163 6 1 0 -4.381856 0.901720 -0.404784 7 1 0 -2.663982 2.689906 -0.125884 8 1 0 -1.116265 -1.901652 0.001854 9 8 0 -1.409545 1.553059 -1.207227 10 8 0 0.781660 0.100395 -1.161036 11 16 0 -0.642887 0.069622 -1.455819 12 6 0 -1.486547 1.325450 1.184781 13 6 0 -1.005296 -0.079249 1.196544 14 6 0 -0.244549 -0.621189 2.152040 15 1 0 0.099297 -1.644936 2.136802 16 1 0 0.105793 -0.076980 3.017520 17 6 0 -1.256924 2.237643 2.132392 18 1 0 -0.684304 2.036968 3.028718 19 1 0 -1.620088 3.255029 2.087304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487725 0.000000 3 C 2.409800 2.639303 0.000000 4 C 1.342086 2.403438 1.512149 0.000000 5 H 1.081740 2.215174 3.447048 2.158684 0.000000 6 H 2.162825 3.436603 2.238103 1.077979 2.610068 7 H 3.378416 3.746141 1.107335 2.218679 4.344499 8 H 2.187697 1.101158 3.740365 3.362093 2.457412 9 O 2.859605 2.685546 1.448945 2.371822 3.853285 10 O 3.887428 2.685980 3.615854 4.265727 4.678182 11 S 2.682920 1.892506 2.675115 3.011930 3.479290 12 C 2.840875 2.487953 1.525994 2.480868 3.861752 13 C 2.460791 1.506501 2.499182 2.850417 3.316712 14 C 3.582774 2.492758 3.779343 4.124092 4.244169 15 H 3.956035 2.769457 4.630062 4.766456 4.407836 16 H 4.480147 3.497677 4.273559 4.819336 5.184412 17 C 4.105878 3.769315 2.504197 3.590286 5.085064 18 H 4.796392 4.267815 3.512899 4.483851 5.709242 19 H 4.747824 4.618459 2.772800 3.958828 5.734790 6 7 8 9 10 6 H 0.000000 7 H 2.495293 0.000000 8 H 4.323001 4.847077 0.000000 9 O 3.146870 2.008815 3.671910 0.000000 10 O 5.279767 4.432783 2.993764 2.629401 0.000000 11 S 3.972021 3.566432 2.496962 1.688237 1.455053 12 C 3.330028 2.228438 3.456966 2.404046 3.485453 13 C 3.863640 3.488305 2.181915 2.933592 2.963726 14 C 5.096461 4.691049 2.650051 4.167642 3.542634 15 H 5.746812 5.616610 2.470120 4.866857 3.793090 16 H 5.727915 5.020786 3.730562 4.775119 4.236578 17 C 4.241127 2.698919 4.657547 3.412478 4.423836 18 H 5.172003 3.781132 4.986103 4.324739 4.842871 19 H 4.401810 2.511430 5.585186 3.714158 5.125605 11 12 13 14 15 11 S 0.000000 12 C 3.043293 0.000000 13 C 2.681144 1.484897 0.000000 14 C 3.694934 2.503507 1.336191 0.000000 15 H 4.049379 3.499204 2.134382 1.080056 0.000000 16 H 4.537926 2.803798 2.133185 1.080722 1.798386 17 C 4.237052 1.335211 2.511397 3.032854 4.112635 18 H 4.897268 2.133062 2.817493 2.833328 3.868586 19 H 4.863688 2.134399 3.505543 4.113559 5.193110 16 17 18 19 16 H 0.000000 17 C 2.828060 0.000000 18 H 2.256802 1.082387 0.000000 19 H 3.866038 1.081202 1.801561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341379 -0.977647 1.708697 2 6 0 0.462016 0.400811 1.162230 3 6 0 -0.489490 -1.403162 -0.512953 4 6 0 -0.142622 -1.906898 0.869988 5 1 0 0.658763 -1.154083 2.727666 6 1 0 -0.305015 -2.948436 1.095525 7 1 0 -0.854109 -2.179070 -1.213817 8 1 0 0.861163 1.141037 1.873072 9 8 0 0.756894 -0.982697 -1.120555 10 8 0 1.603944 1.503815 -1.004304 11 16 0 1.627254 0.220931 -0.318122 12 6 0 -1.389020 -0.175955 -0.396911 13 6 0 -0.837630 0.837470 0.537893 14 6 0 -1.398350 2.020811 0.803789 15 1 0 -0.975764 2.745886 1.483647 16 1 0 -2.317668 2.362096 0.349543 17 6 0 -2.530494 -0.068076 -1.081153 18 1 0 -3.186135 0.790820 -1.017939 19 1 0 -2.898742 -0.826214 -1.758365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3598805 1.1206035 0.9648387 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7929301801 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004589 0.001562 0.003198 Ang= 0.67 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) = -0.320581679079E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9991 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 -0.000916310 -0.000925660 -0.002259209 2 6 0.002099597 0.001932263 -0.001540918 3 6 0.002306469 0.000688470 -0.002290771 4 6 -0.000892373 0.000953168 0.004128948 5 1 -0.001338123 -0.000295800 -0.000006970 6 1 -0.000897503 -0.000384465 -0.000875528 7 1 -0.000486376 0.000404912 0.000785954 8 1 0.000151856 -0.001499543 -0.000844646 9 8 -0.000807917 0.002472326 0.000432052 10 8 0.000366131 0.001366465 -0.000050065 11 16 0.000755848 -0.005523567 0.000769898 12 6 -0.000245701 0.001342497 0.001778758 13 6 0.001110518 0.001015326 0.002312088 14 6 -0.000374545 0.000560092 0.000187852 15 1 -0.000084527 0.000056233 -0.000398969 16 1 -0.000193233 0.000257134 -0.000171970 17 6 -0.000802459 -0.001919682 -0.000960203 18 1 0.000165367 -0.000274897 -0.000481876 19 1 0.000083281 -0.000225273 -0.000514426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005523567 RMS 0.001418419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136989 RMS 0.000754103 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.45D-04 DEPred=-6.06D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 3.7253D+00 6.4734D-01 Trust test= 7.34D-01 RLast= 2.16D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00568 0.00899 0.01041 0.01321 Eigenvalues --- 0.01602 0.02604 0.02682 0.02683 0.02729 Eigenvalues --- 0.03504 0.04462 0.04803 0.06618 0.07713 Eigenvalues --- 0.08023 0.08825 0.10414 0.11867 0.13348 Eigenvalues --- 0.14809 0.15394 0.15918 0.16000 0.16000 Eigenvalues --- 0.16001 0.16082 0.18426 0.20718 0.24773 Eigenvalues --- 0.25050 0.25922 0.26749 0.27627 0.28777 Eigenvalues --- 0.29954 0.30894 0.31384 0.31555 0.31606 Eigenvalues --- 0.34360 0.37230 0.37230 0.37232 0.37334 Eigenvalues --- 0.39729 0.52713 0.54573 0.68201 0.74363 Eigenvalues --- 1.02735 RFO step: Lambda=-2.97141989D-04 EMin= 3.93417760D-03 Quartic linear search produced a step of -0.20501. Iteration 1 RMS(Cart)= 0.01074873 RMS(Int)= 0.00017686 Iteration 2 RMS(Cart)= 0.00015561 RMS(Int)= 0.00010834 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81139 0.00258 0.00338 -0.00038 0.00312 2.81451 R2 2.53618 0.00106 -0.00066 0.00415 0.00357 2.53974 R3 2.04419 0.00099 0.00035 0.00207 0.00242 2.04661 R4 2.08089 0.00146 0.00169 0.00105 0.00274 2.08363 R5 3.57632 -0.00143 -0.00202 -0.00105 -0.00306 3.57326 R6 2.84687 0.00204 0.00356 -0.00073 0.00284 2.84972 R7 2.85755 0.00118 0.00063 0.00091 0.00149 2.85904 R8 2.09256 0.00050 -0.00032 0.00192 0.00160 2.09416 R9 2.73811 0.00013 0.00257 -0.00388 -0.00133 2.73678 R10 2.88371 -0.00030 -0.00097 -0.00078 -0.00180 2.88191 R11 2.03709 0.00085 0.00029 0.00210 0.00239 2.03948 R12 3.19031 0.00306 -0.00347 0.00752 0.00402 3.19432 R13 2.74965 0.00038 0.00092 -0.00097 -0.00006 2.74959 R14 2.80605 -0.00075 -0.00173 0.00154 -0.00024 2.80581 R15 2.52318 -0.00314 -0.00215 0.00027 -0.00187 2.52131 R16 2.52503 -0.00100 -0.00104 0.00076 -0.00028 2.52475 R17 2.04101 -0.00007 -0.00019 0.00031 0.00011 2.04112 R18 2.04227 -0.00007 -0.00018 0.00029 0.00011 2.04238 R19 2.04542 -0.00026 -0.00031 0.00014 -0.00017 2.04524 R20 2.04317 -0.00022 -0.00025 0.00013 -0.00012 2.04306 A1 2.02777 -0.00054 -0.00041 -0.00114 -0.00200 2.02577 A2 2.06387 0.00121 0.00347 0.00077 0.00364 2.06751 A3 2.19142 -0.00066 -0.00309 0.00128 -0.00239 2.18903 A4 1.99888 -0.00007 0.00087 -0.00265 -0.00181 1.99707 A5 1.82263 0.00058 -0.00404 0.00345 -0.00060 1.82203 A6 1.92926 -0.00065 0.00155 -0.00173 -0.00017 1.92909 A7 1.92374 -0.00062 0.00380 -0.01045 -0.00668 1.91706 A8 1.96643 0.00062 -0.00359 0.01010 0.00650 1.97293 A9 1.80755 0.00013 0.00161 0.00075 0.00237 1.80992 A10 2.00530 -0.00016 0.00060 -0.00278 -0.00215 2.00315 A11 1.85757 0.00048 -0.00136 0.01277 0.01135 1.86892 A12 1.91089 -0.00053 0.00045 -0.01253 -0.01218 1.89871 A13 1.79381 0.00046 0.00388 -0.00021 0.00365 1.79746 A14 2.00153 -0.00016 -0.00350 0.00378 0.00022 2.00174 A15 1.88135 0.00007 0.00027 0.00141 0.00178 1.88312 A16 2.00821 0.00017 -0.00015 0.00004 -0.00036 2.00785 A17 2.20504 -0.00078 -0.00318 0.00070 -0.00264 2.20240 A18 2.06992 0.00062 0.00282 -0.00054 0.00213 2.07204 A19 2.03873 -0.00029 0.00182 0.00085 0.00258 2.04131 A20 1.69324 0.00000 -0.00043 -0.00220 -0.00267 1.69057 A21 1.84961 0.00111 0.00080 0.00686 0.00770 1.85731 A22 1.97815 -0.00103 0.00334 -0.01168 -0.00833 1.96982 A23 1.95826 0.00079 -0.00009 0.00019 0.00000 1.95826 A24 2.12933 -0.00002 0.00035 0.00085 0.00125 2.13058 A25 2.19558 -0.00077 -0.00029 -0.00100 -0.00124 2.19434 A26 1.96430 -0.00009 0.00038 0.00021 0.00055 1.96485 A27 2.13678 0.00075 0.00042 0.00063 0.00106 2.13784 A28 2.18202 -0.00065 -0.00078 -0.00089 -0.00166 2.18036 A29 2.15989 -0.00027 -0.00046 -0.00097 -0.00143 2.15846 A30 2.15675 -0.00023 -0.00070 -0.00026 -0.00096 2.15579 A31 1.96644 0.00050 0.00113 0.00125 0.00238 1.96882 A32 2.15559 -0.00027 -0.00073 -0.00030 -0.00104 2.15456 A33 2.15976 -0.00034 -0.00069 -0.00083 -0.00152 2.15824 A34 1.96783 0.00061 0.00138 0.00113 0.00251 1.97035 D1 3.14098 -0.00024 -0.01172 -0.01102 -0.02275 3.11823 D2 -1.03654 -0.00065 -0.00930 -0.02312 -0.03243 -1.06897 D3 0.89720 -0.00048 -0.00884 -0.02126 -0.03008 0.86711 D4 -0.01643 0.00020 -0.01298 0.04833 0.03541 0.01897 D5 2.08923 -0.00020 -0.01056 0.03623 0.02573 2.11496 D6 -2.26022 -0.00003 -0.01010 0.03809 0.02808 -2.23215 D7 0.00256 0.00071 0.00979 0.04094 0.05072 0.05327 D8 -3.13225 -0.00010 -0.00740 0.00518 -0.00235 -3.13460 D9 -3.12190 0.00021 0.01106 -0.02332 -0.01209 -3.13399 D10 0.02648 -0.00061 -0.00613 -0.05908 -0.06516 -0.03868 D11 0.95113 -0.00006 0.00259 -0.00678 -0.00418 0.94695 D12 2.98917 -0.00086 0.00625 -0.01828 -0.01203 2.97715 D13 3.10619 -0.00012 0.00321 -0.01362 -0.01036 3.09583 D14 -1.13895 -0.00092 0.00688 -0.02512 -0.01821 -1.15716 D15 -1.06941 0.00038 0.00183 -0.00652 -0.00471 -1.07412 D16 0.96863 -0.00042 0.00550 -0.01802 -0.01256 0.95607 D17 -0.85774 -0.00030 0.00177 -0.00927 -0.00747 -0.86521 D18 2.29776 -0.00022 0.00052 -0.00506 -0.00453 2.29323 D19 -3.11900 -0.00017 0.00226 -0.01258 -0.01028 -3.12927 D20 0.03650 -0.00009 0.00101 -0.00837 -0.00733 0.02917 D21 1.08575 0.00017 -0.00142 -0.00566 -0.00705 1.07870 D22 -2.04194 0.00025 -0.00266 -0.00145 -0.00410 -2.04604 D23 3.10487 -0.00003 -0.00283 -0.02556 -0.02841 3.07646 D24 -0.04295 0.00071 0.01322 0.00725 0.02041 -0.02254 D25 1.13229 -0.00081 -0.00700 -0.03191 -0.03893 1.09336 D26 -2.01553 -0.00006 0.00905 0.00089 0.00989 -2.00564 D27 -0.89666 -0.00088 -0.00680 -0.03416 -0.04092 -0.93758 D28 2.23870 -0.00014 0.00925 -0.00135 0.00790 2.24660 D29 -1.02683 -0.00009 -0.00021 -0.00291 -0.00301 -1.02985 D30 -3.14086 -0.00035 -0.00215 -0.00533 -0.00747 3.13485 D31 1.02183 -0.00043 -0.00026 -0.01020 -0.01045 1.01139 D32 0.87482 0.00064 0.00029 0.00411 0.00428 0.87909 D33 -2.27062 0.00053 -0.00209 0.01348 0.01130 -2.25931 D34 -3.12470 -0.00021 -0.00147 -0.00796 -0.00948 -3.13418 D35 0.01305 -0.00032 -0.00385 0.00141 -0.00246 0.01059 D36 -1.13901 0.00031 0.00152 -0.00521 -0.00371 -1.14272 D37 1.99875 0.00020 -0.00086 0.00416 0.00331 2.00206 D38 0.03871 0.00019 -0.00006 0.01268 0.01267 0.05139 D39 -1.89511 -0.00075 -0.00175 0.00951 0.00780 -1.88731 D40 -0.01666 0.00008 0.00149 0.01125 0.01271 -0.00394 D41 3.11060 0.00000 0.00278 0.00692 0.00971 3.12031 D42 3.12895 0.00019 0.00397 0.00145 0.00538 3.13432 D43 -0.02698 0.00012 0.00526 -0.00288 0.00237 -0.02460 D44 -3.14079 0.00031 0.00360 -0.00350 0.00009 -3.14071 D45 -0.00132 -0.00015 -0.00024 -0.00774 -0.00799 -0.00932 D46 -0.00358 0.00018 0.00088 0.00720 0.00810 0.00452 D47 3.13589 -0.00027 -0.00295 0.00296 0.00002 3.13591 D48 -0.00881 0.00008 0.00503 -0.00660 -0.00154 -0.01035 D49 3.11619 -0.00005 0.00313 -0.00537 -0.00222 3.11397 D50 -3.13472 0.00017 0.00362 -0.00185 0.00175 -3.13297 D51 -0.00972 0.00004 0.00172 -0.00063 0.00107 -0.00865 Item Value Threshold Converged? Maximum Force 0.003137 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.042672 0.001800 NO RMS Displacement 0.010742 0.001200 NO Predicted change in Energy=-1.831560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909459 -0.679511 -0.251259 2 6 0 -1.448167 -0.853570 -0.021987 3 6 0 -2.296514 1.646001 -0.069957 4 6 0 -3.362161 0.585890 -0.241842 5 1 0 -3.522255 -1.564552 -0.370092 6 1 0 -4.385641 0.897585 -0.383632 7 1 0 -2.665790 2.689251 -0.127727 8 1 0 -1.110047 -1.903010 -0.012130 9 8 0 -1.412561 1.549877 -1.213105 10 8 0 0.788899 0.122976 -1.157553 11 16 0 -0.633901 0.069553 -1.457351 12 6 0 -1.482899 1.326483 1.179717 13 6 0 -1.008096 -0.080233 1.195539 14 6 0 -0.255871 -0.622855 2.157163 15 1 0 0.084894 -1.647728 2.144285 16 1 0 0.089392 -0.077461 3.024011 17 6 0 -1.252271 2.237281 2.127028 18 1 0 -0.677741 2.035121 3.021684 19 1 0 -1.610767 3.256107 2.078691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489374 0.000000 3 C 2.411758 2.640046 0.000000 4 C 1.343975 2.404943 1.512939 0.000000 5 H 1.083022 2.220025 3.449662 2.160203 0.000000 6 H 2.164224 3.438907 2.241198 1.079245 2.609164 7 H 3.379821 3.747714 1.108184 2.218577 4.345930 8 H 2.189067 1.102610 3.742529 3.364433 2.461998 9 O 2.852371 2.682645 1.448240 2.381924 3.855015 10 O 3.891427 2.692140 3.608634 4.275993 4.696157 11 S 2.682148 1.890887 2.678494 3.031084 3.492137 12 C 2.847240 2.489564 1.525040 2.470007 3.862507 13 C 2.463238 1.508006 2.498276 2.837500 3.312914 14 C 3.584025 2.494694 3.777830 4.106742 4.235927 15 H 3.955025 2.770144 4.628458 4.750246 4.397787 16 H 4.481402 3.499219 4.270305 4.797817 5.174492 17 C 4.112201 3.769615 2.503358 3.576349 5.083539 18 H 4.802285 4.266382 3.511422 4.467323 5.705527 19 H 4.754404 4.618304 2.771169 3.947444 5.734900 6 7 8 9 10 6 H 0.000000 7 H 2.496686 0.000000 8 H 4.325605 4.850006 0.000000 9 O 3.154792 2.011666 3.668281 0.000000 10 O 5.289124 4.425062 3.003766 2.624034 0.000000 11 S 3.989243 3.572014 2.491262 1.690362 1.455023 12 C 3.324744 2.228402 3.462534 2.404256 3.474525 13 C 3.854571 3.488412 2.188921 2.936395 2.967747 14 C 5.081573 4.690254 2.659746 4.173417 3.554596 15 H 5.731899 5.615842 2.478544 4.872280 3.812236 16 H 5.708648 5.017885 3.740245 4.780925 4.244403 17 C 4.232754 2.699302 4.662428 3.413899 4.407395 18 H 5.161268 3.781403 4.989969 4.325374 4.824246 19 H 4.396088 2.510513 5.589163 3.713008 5.103741 11 12 13 14 15 11 S 0.000000 12 C 3.042170 0.000000 13 C 2.683334 1.484768 0.000000 14 C 3.699601 2.502183 1.336040 0.000000 15 H 4.054319 3.497756 2.133492 1.080116 0.000000 16 H 4.541736 2.800817 2.132556 1.080780 1.799910 17 C 4.234288 1.334219 2.509614 3.028878 4.108723 18 H 4.891536 2.131499 2.814011 2.826695 3.861971 19 H 4.859216 2.132593 3.503474 4.109532 5.189140 16 17 18 19 16 H 0.000000 17 C 2.821820 0.000000 18 H 2.247554 1.082295 0.000000 19 H 3.859643 1.081140 1.802937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341736 -0.990419 1.703655 2 6 0 0.462149 0.393345 1.166130 3 6 0 -0.487977 -1.398663 -0.523785 4 6 0 -0.174747 -1.906306 0.866599 5 1 0 0.632372 -1.172125 2.731007 6 1 0 -0.339866 -2.949799 1.087119 7 1 0 -0.852516 -2.171715 -1.229175 8 1 0 0.867170 1.127108 1.882578 9 8 0 0.765782 -0.982038 -1.117007 10 8 0 1.604144 1.501950 -1.005151 11 16 0 1.632116 0.224204 -0.309683 12 6 0 -1.382904 -0.169277 -0.407770 13 6 0 -0.838362 0.833378 0.542332 14 6 0 -1.404179 2.011793 0.818363 15 1 0 -0.985872 2.729994 1.508187 16 1 0 -2.322381 2.354297 0.362643 17 6 0 -2.519042 -0.052381 -1.097457 18 1 0 -3.170106 0.809766 -1.032810 19 1 0 -2.882110 -0.802904 -1.785759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593899 1.1185128 0.9661983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7605708986 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002601 0.002234 0.001088 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321770937741E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 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 -0.001918767 0.000968286 0.003570118 2 6 0.001969803 0.001615050 -0.002830667 3 6 0.001355968 0.000443278 -0.000778984 4 6 0.000543719 -0.000868825 -0.002528321 5 1 -0.000370063 0.000312576 -0.001292912 6 1 -0.000305014 -0.000477422 0.000396634 7 1 -0.000055818 0.000032066 0.000418151 8 1 -0.000097671 -0.000695032 -0.000080867 9 8 -0.001928306 0.002128967 0.000587480 10 8 0.000293943 0.000927135 0.000145821 11 16 0.000124914 -0.004368136 0.000982798 12 6 -0.000259880 0.000434404 0.001626796 13 6 0.001283754 0.000248298 0.001173132 14 6 -0.000359718 0.000223792 -0.000068766 15 1 -0.000055907 0.000100554 -0.000220675 16 1 -0.000171576 0.000103848 -0.000131937 17 6 -0.000089623 -0.000844995 -0.000464958 18 1 0.000013363 -0.000144074 -0.000243250 19 1 0.000026878 -0.000139770 -0.000259592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368136 RMS 0.001199689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298579 RMS 0.000496469 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.19D-04 DEPred=-1.83D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.7253D+00 4.1984D-01 Trust test= 6.49D-01 RLast= 1.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00579 0.00909 0.01161 0.01507 Eigenvalues --- 0.02116 0.02557 0.02682 0.02684 0.02721 Eigenvalues --- 0.03214 0.04507 0.04841 0.06019 0.07325 Eigenvalues --- 0.07972 0.08735 0.10264 0.11932 0.13365 Eigenvalues --- 0.14401 0.15452 0.15920 0.15999 0.16000 Eigenvalues --- 0.16001 0.16091 0.18285 0.20603 0.24813 Eigenvalues --- 0.25045 0.25890 0.26916 0.27637 0.28957 Eigenvalues --- 0.29961 0.31055 0.31412 0.31537 0.31584 Eigenvalues --- 0.33803 0.37229 0.37230 0.37230 0.37293 Eigenvalues --- 0.39708 0.52515 0.54292 0.66011 0.72915 Eigenvalues --- 1.02789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.49719056D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74790 0.25210 Iteration 1 RMS(Cart)= 0.00736395 RMS(Int)= 0.00010931 Iteration 2 RMS(Cart)= 0.00009830 RMS(Int)= 0.00004982 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81451 0.00150 -0.00079 0.00571 0.00490 2.81941 R2 2.53974 -0.00121 -0.00090 0.00220 0.00133 2.54107 R3 2.04661 0.00010 -0.00061 0.00258 0.00197 2.04858 R4 2.08363 0.00063 -0.00069 0.00370 0.00301 2.08664 R5 3.57326 -0.00191 0.00077 -0.00537 -0.00459 3.56866 R6 2.84972 0.00092 -0.00072 0.00203 0.00127 2.85099 R7 2.85904 0.00060 -0.00038 0.00189 0.00155 2.86059 R8 2.09416 0.00003 -0.00040 0.00174 0.00133 2.09550 R9 2.73678 -0.00090 0.00034 -0.00382 -0.00350 2.73328 R10 2.88191 0.00051 0.00045 0.00179 0.00227 2.88418 R11 2.03948 0.00010 -0.00060 0.00262 0.00202 2.04149 R12 3.19432 0.00230 -0.00101 0.00533 0.00430 3.19862 R13 2.74959 0.00035 0.00001 0.00000 0.00001 2.74961 R14 2.80581 -0.00033 0.00006 -0.00011 -0.00006 2.80575 R15 2.52131 -0.00147 0.00047 -0.00261 -0.00214 2.51917 R16 2.52475 -0.00081 0.00007 -0.00086 -0.00078 2.52397 R17 2.04112 -0.00011 -0.00003 -0.00004 -0.00007 2.04105 R18 2.04238 -0.00011 -0.00003 -0.00005 -0.00008 2.04230 R19 2.04524 -0.00017 0.00004 -0.00037 -0.00033 2.04491 R20 2.04306 -0.00013 0.00003 -0.00026 -0.00023 2.04283 A1 2.02577 0.00004 0.00050 -0.00122 -0.00062 2.02515 A2 2.06751 0.00061 -0.00092 0.00563 0.00465 2.07216 A3 2.18903 -0.00063 0.00060 -0.00375 -0.00322 2.18581 A4 1.99707 0.00013 0.00046 -0.00337 -0.00291 1.99416 A5 1.82203 0.00009 0.00015 0.00741 0.00756 1.82959 A6 1.92909 -0.00040 0.00004 -0.00544 -0.00538 1.92371 A7 1.91706 -0.00023 0.00168 -0.00755 -0.00587 1.91119 A8 1.97293 0.00001 -0.00164 0.00780 0.00617 1.97910 A9 1.80992 0.00043 -0.00060 0.00142 0.00083 1.81075 A10 2.00315 0.00003 0.00054 -0.00251 -0.00201 2.00114 A11 1.86892 -0.00034 -0.00286 0.00331 0.00050 1.86942 A12 1.89871 -0.00003 0.00307 -0.00824 -0.00515 1.89356 A13 1.79746 0.00010 -0.00092 0.00467 0.00376 1.80121 A14 2.00174 -0.00012 -0.00005 -0.00081 -0.00089 2.00085 A15 1.88312 0.00036 -0.00045 0.00553 0.00506 1.88818 A16 2.00785 0.00022 0.00009 -0.00038 -0.00028 2.00757 A17 2.20240 -0.00061 0.00067 -0.00303 -0.00261 2.19978 A18 2.07204 0.00041 -0.00054 0.00457 0.00379 2.07583 A19 2.04131 -0.00031 -0.00065 0.00057 -0.00010 2.04121 A20 1.69057 -0.00007 0.00067 -0.00095 -0.00026 1.69031 A21 1.85731 0.00055 -0.00194 0.00803 0.00608 1.86339 A22 1.96982 -0.00061 0.00210 -0.01306 -0.01096 1.95887 A23 1.95826 0.00012 0.00000 0.00205 0.00208 1.96034 A24 2.13058 0.00020 -0.00031 0.00086 0.00053 2.13111 A25 2.19434 -0.00032 0.00031 -0.00290 -0.00260 2.19174 A26 1.96485 -0.00008 -0.00014 -0.00208 -0.00226 1.96260 A27 2.13784 0.00025 -0.00027 0.00267 0.00242 2.14025 A28 2.18036 -0.00017 0.00042 -0.00052 -0.00009 2.18027 A29 2.15846 -0.00014 0.00036 -0.00198 -0.00162 2.15684 A30 2.15579 -0.00015 0.00024 -0.00151 -0.00127 2.15452 A31 1.96882 0.00028 -0.00060 0.00348 0.00288 1.97170 A32 2.15456 -0.00012 0.00026 -0.00144 -0.00118 2.15337 A33 2.15824 -0.00019 0.00038 -0.00222 -0.00185 2.15640 A34 1.97035 0.00031 -0.00063 0.00358 0.00294 1.97329 D1 3.11823 0.00022 0.00574 0.01038 0.01614 3.13438 D2 -1.06897 0.00008 0.00818 0.00418 0.01236 -1.05661 D3 0.86711 0.00045 0.00758 0.00723 0.01481 0.88192 D4 0.01897 -0.00046 -0.00893 -0.00557 -0.01457 0.00441 D5 2.11496 -0.00060 -0.00649 -0.01177 -0.01835 2.09661 D6 -2.23215 -0.00023 -0.00708 -0.00872 -0.01590 -2.24805 D7 0.05327 -0.00062 -0.01279 -0.00080 -0.01356 0.03972 D8 -3.13460 -0.00005 0.00059 0.02944 0.02998 -3.10462 D9 -3.13399 0.00015 0.00305 0.01667 0.01963 -3.11436 D10 -0.03868 0.00071 0.01643 0.04691 0.06317 0.02449 D11 0.94695 -0.00016 0.00105 -0.00690 -0.00584 0.94112 D12 2.97715 -0.00068 0.00303 -0.01912 -0.01607 2.96107 D13 3.09583 -0.00007 0.00261 -0.01058 -0.00799 3.08784 D14 -1.15716 -0.00059 0.00459 -0.02280 -0.01822 -1.17538 D15 -1.07412 0.00007 0.00119 -0.00439 -0.00322 -1.07734 D16 0.95607 -0.00045 0.00317 -0.01661 -0.01346 0.94262 D17 -0.86521 0.00006 0.00188 -0.00284 -0.00097 -0.86619 D18 2.29323 -0.00006 0.00114 -0.00697 -0.00583 2.28740 D19 -3.12927 0.00021 0.00259 -0.00007 0.00250 -3.12677 D20 0.02917 0.00009 0.00185 -0.00420 -0.00236 0.02681 D21 1.07870 0.00021 0.00178 0.00411 0.00587 1.08457 D22 -2.04604 0.00009 0.00103 -0.00002 0.00101 -2.04503 D23 3.07646 0.00048 0.00716 0.00417 0.01137 3.08784 D24 -0.02254 0.00000 -0.00515 -0.02346 -0.02868 -0.05122 D25 1.09336 0.00056 0.00981 -0.00232 0.00753 1.10090 D26 -2.00564 0.00007 -0.00249 -0.02995 -0.03252 -2.03816 D27 -0.93758 0.00032 0.01032 -0.00636 0.00397 -0.93361 D28 2.24660 -0.00017 -0.00199 -0.03399 -0.03609 2.21051 D29 -1.02985 -0.00020 0.00076 -0.00412 -0.00341 -1.03326 D30 3.13485 -0.00013 0.00188 -0.00510 -0.00323 3.13162 D31 1.01139 -0.00022 0.00263 -0.00921 -0.00659 1.00480 D32 0.87909 0.00005 -0.00108 0.01081 0.00978 0.88888 D33 -2.25931 -0.00005 -0.00285 0.00896 0.00614 -2.25317 D34 -3.13418 -0.00002 0.00239 -0.00063 0.00177 -3.13241 D35 0.01059 -0.00013 0.00062 -0.00249 -0.00187 0.00872 D36 -1.14272 0.00027 0.00094 0.00827 0.00920 -1.13351 D37 2.00206 0.00016 -0.00083 0.00642 0.00556 2.00762 D38 0.05139 0.00008 -0.00320 0.00661 0.00339 0.05478 D39 -1.88731 -0.00033 -0.00197 0.00186 -0.00012 -1.88743 D40 -0.00394 -0.00007 -0.00321 -0.00552 -0.00871 -0.01265 D41 3.12031 0.00006 -0.00245 -0.00124 -0.00369 3.11662 D42 3.13432 0.00004 -0.00136 -0.00358 -0.00491 3.12941 D43 -0.02460 0.00018 -0.00060 0.00071 0.00011 -0.02450 D44 -3.14071 0.00014 -0.00002 0.00577 0.00574 -3.13496 D45 -0.00932 -0.00003 0.00201 -0.00417 -0.00216 -0.01147 D46 0.00452 0.00001 -0.00204 0.00364 0.00159 0.00611 D47 3.13591 -0.00015 -0.00001 -0.00630 -0.00631 3.12960 D48 -0.01035 0.00015 0.00039 0.00314 0.00352 -0.00683 D49 3.11397 0.00011 0.00056 0.00239 0.00294 3.11691 D50 -3.13297 0.00001 -0.00044 -0.00151 -0.00194 -3.13491 D51 -0.00865 -0.00003 -0.00027 -0.00226 -0.00252 -0.01117 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.050258 0.001800 NO RMS Displacement 0.007370 0.001200 NO Predicted change in Energy=-1.051437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911625 -0.678614 -0.242682 2 6 0 -1.446400 -0.854188 -0.022992 3 6 0 -2.290847 1.647114 -0.077211 4 6 0 -3.360245 0.589019 -0.245415 5 1 0 -3.528040 -1.560538 -0.374715 6 1 0 -4.389137 0.898853 -0.357037 7 1 0 -2.660103 2.691174 -0.133997 8 1 0 -1.111120 -1.906249 -0.019151 9 8 0 -1.408910 1.546081 -1.219148 10 8 0 0.792247 0.132975 -1.155436 11 16 0 -0.629333 0.062693 -1.457564 12 6 0 -1.484102 1.324857 1.177669 13 6 0 -1.005302 -0.080456 1.194744 14 6 0 -0.255191 -0.620945 2.158643 15 1 0 0.086359 -1.645520 2.146064 16 1 0 0.086571 -0.073048 3.025249 17 6 0 -1.257798 2.232924 2.127050 18 1 0 -0.684096 2.028748 3.021568 19 1 0 -1.613882 3.252326 2.075847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491969 0.000000 3 C 2.412832 2.640558 0.000000 4 C 1.344679 2.407306 1.513760 0.000000 5 H 1.084063 2.226177 3.450825 2.159970 0.000000 6 H 2.164375 3.441575 2.245221 1.080312 2.605841 7 H 3.380909 3.748998 1.108889 2.218483 4.346069 8 H 2.190632 1.104200 3.744531 3.366915 2.467275 9 O 2.856730 2.682067 1.446389 2.381561 3.854201 10 O 3.900060 2.696009 3.600092 4.275431 4.705571 11 S 2.689671 1.888456 2.678879 3.033843 3.494273 12 C 2.840618 2.488221 1.526241 2.467091 3.861746 13 C 2.461311 1.508679 2.500999 2.840424 3.319346 14 C 3.581386 2.496580 3.779819 4.109120 4.244088 15 H 3.953343 2.771346 4.629849 4.753042 4.407429 16 H 4.476076 3.500279 4.270402 4.797511 5.180521 17 C 4.102173 3.766764 2.503823 3.570895 5.079683 18 H 4.790305 4.261663 3.511371 4.461812 5.701380 19 H 4.744682 4.614828 2.769593 3.940971 5.730002 6 7 8 9 10 6 H 0.000000 7 H 2.500343 0.000000 8 H 4.327604 4.852714 0.000000 9 O 3.169210 2.013523 3.667049 0.000000 10 O 5.298184 4.416610 3.012040 2.616490 0.000000 11 S 4.005801 3.575579 2.485534 1.692637 1.455030 12 C 3.313009 2.229410 3.465766 2.408179 3.470696 13 C 3.849338 3.490824 2.195053 2.938605 2.966494 14 C 5.072271 4.691475 2.669721 4.175708 3.556493 15 H 5.724457 5.616818 2.487990 4.873068 3.815917 16 H 5.693541 5.016570 3.750128 4.782567 4.244826 17 C 4.213753 2.699775 4.664809 3.419302 4.403088 18 H 5.139938 3.781667 4.991244 4.329202 4.818808 19 H 4.377191 2.508562 5.590410 3.716218 5.095194 11 12 13 14 15 11 S 0.000000 12 C 3.044362 0.000000 13 C 2.682645 1.484737 0.000000 14 C 3.699229 2.501735 1.335626 0.000000 15 H 4.051708 3.496752 2.132172 1.080078 0.000000 16 H 4.541646 2.799054 2.131428 1.080739 1.801564 17 C 4.237254 1.333088 2.506925 3.025027 4.104807 18 H 4.891931 2.129656 2.808772 2.819481 3.854913 19 H 4.860873 2.130424 3.500593 4.105500 5.185040 16 17 18 19 16 H 0.000000 17 C 2.816309 0.000000 18 H 2.238636 1.082120 0.000000 19 H 3.853702 1.081018 1.804448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322065 -0.996457 1.704943 2 6 0 0.459330 0.389006 1.168639 3 6 0 -0.484312 -1.395193 -0.533924 4 6 0 -0.182985 -1.910046 0.857334 5 1 0 0.618552 -1.190310 2.729496 6 1 0 -0.380749 -2.947415 1.084994 7 1 0 -0.849885 -2.165313 -1.243083 8 1 0 0.869915 1.116402 1.890840 9 8 0 0.773262 -0.980622 -1.115886 10 8 0 1.607367 1.496859 -1.004640 11 16 0 1.636324 0.224717 -0.299000 12 6 0 -1.380756 -0.166028 -0.411635 13 6 0 -0.837388 0.835698 0.540069 14 6 0 -1.403517 2.013409 0.816459 15 1 0 -0.985700 2.729170 1.509050 16 1 0 -2.320066 2.356012 0.357593 17 6 0 -2.515642 -0.045471 -1.100564 18 1 0 -3.163407 0.818814 -1.034271 19 1 0 -2.875642 -0.792247 -1.794340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3597230 1.1182016 0.9659394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7406505320 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001130 0.002033 0.001103 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322628040062E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9991 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 -0.000676445 0.001838033 0.000169688 2 6 0.000794522 0.000848074 -0.002450119 3 6 0.000273746 -0.000148026 -0.000284767 4 6 0.000227718 -0.001975684 0.000719665 5 1 0.000291263 0.000576831 -0.000010595 6 1 0.000570809 -0.000328715 -0.000891412 7 1 0.000336027 -0.000266760 0.000219236 8 1 -0.000330863 0.000114621 0.000574837 9 8 -0.001690968 0.002094787 0.000533261 10 8 0.000336589 0.000436987 0.000274020 11 16 -0.000545157 -0.003243625 0.000891817 12 6 0.000130376 -0.000106062 -0.000078497 13 6 0.000322107 -0.000186181 0.000437330 14 6 -0.000169945 -0.000045001 -0.000141993 15 1 0.000048394 0.000101489 -0.000053145 16 1 -0.000052408 -0.000035887 -0.000049918 17 6 0.000375533 0.000350546 -0.000001534 18 1 -0.000155712 -0.000012384 0.000063222 19 1 -0.000085586 -0.000013043 0.000078901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243625 RMS 0.000821517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103837 RMS 0.000406331 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.57D-05 DEPred=-1.05D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.7253D+00 3.3414D-01 Trust test= 8.15D-01 RLast= 1.11D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00540 0.00638 0.00922 0.01447 0.01557 Eigenvalues --- 0.01990 0.02458 0.02678 0.02690 0.02716 Eigenvalues --- 0.02792 0.04456 0.05044 0.05527 0.07541 Eigenvalues --- 0.07937 0.08764 0.10291 0.11936 0.13379 Eigenvalues --- 0.13779 0.15408 0.15926 0.15999 0.16000 Eigenvalues --- 0.16002 0.16089 0.18266 0.20559 0.24805 Eigenvalues --- 0.25049 0.25996 0.27408 0.27687 0.28862 Eigenvalues --- 0.29906 0.31008 0.31469 0.31574 0.31678 Eigenvalues --- 0.33824 0.37228 0.37230 0.37231 0.37254 Eigenvalues --- 0.39885 0.53426 0.57140 0.62169 0.72331 Eigenvalues --- 1.02848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.85078875D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85920 0.16503 -0.02423 Iteration 1 RMS(Cart)= 0.00549881 RMS(Int)= 0.00004223 Iteration 2 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81941 -0.00022 -0.00062 0.00152 0.00090 2.82031 R2 2.54107 -0.00210 -0.00010 -0.00145 -0.00155 2.53952 R3 2.04858 -0.00063 -0.00022 -0.00003 -0.00025 2.04833 R4 2.08664 -0.00021 -0.00036 0.00062 0.00026 2.08690 R5 3.56866 -0.00196 0.00057 -0.00421 -0.00364 3.56502 R6 2.85099 0.00020 -0.00011 0.00044 0.00034 2.85133 R7 2.86059 0.00011 -0.00018 0.00115 0.00097 2.86156 R8 2.09550 -0.00037 -0.00015 -0.00019 -0.00034 2.09515 R9 2.73328 -0.00099 0.00046 -0.00391 -0.00345 2.72983 R10 2.88418 0.00008 -0.00036 0.00190 0.00153 2.88571 R11 2.04149 -0.00055 -0.00023 0.00032 0.00010 2.04159 R12 3.19862 0.00169 -0.00051 0.00512 0.00462 3.20324 R13 2.74961 0.00041 0.00000 0.00003 0.00003 2.74964 R14 2.80575 0.00004 0.00000 0.00042 0.00042 2.80617 R15 2.51917 0.00034 0.00026 0.00006 0.00032 2.51949 R16 2.52397 -0.00028 0.00010 -0.00016 -0.00006 2.52391 R17 2.04105 -0.00008 0.00001 -0.00013 -0.00012 2.04093 R18 2.04230 -0.00007 0.00001 -0.00012 -0.00010 2.04220 R19 2.04491 -0.00003 0.00004 -0.00015 -0.00010 2.04481 R20 2.04283 0.00001 0.00003 -0.00003 0.00000 2.04283 A1 2.02515 0.00039 0.00004 0.00063 0.00067 2.02582 A2 2.07216 -0.00009 -0.00057 0.00192 0.00138 2.07354 A3 2.18581 -0.00030 0.00040 -0.00252 -0.00209 2.18372 A4 1.99416 0.00014 0.00037 -0.00232 -0.00195 1.99221 A5 1.82959 -0.00019 -0.00108 0.00242 0.00134 1.83093 A6 1.92371 -0.00008 0.00075 -0.00150 -0.00076 1.92295 A7 1.91119 0.00006 0.00066 0.00047 0.00114 1.91233 A8 1.97910 -0.00030 -0.00071 0.00108 0.00037 1.97947 A9 1.81075 0.00039 -0.00006 0.00027 0.00021 1.81096 A10 2.00114 0.00030 0.00023 0.00048 0.00071 2.00185 A11 1.86942 -0.00041 0.00020 -0.00257 -0.00237 1.86705 A12 1.89356 0.00009 0.00043 0.00004 0.00047 1.89403 A13 1.80121 -0.00018 -0.00044 0.00023 -0.00021 1.80101 A14 2.00085 -0.00021 0.00013 -0.00120 -0.00107 1.99978 A15 1.88818 0.00039 -0.00067 0.00311 0.00244 1.89062 A16 2.00757 0.00021 0.00003 -0.00029 -0.00028 2.00730 A17 2.19978 -0.00033 0.00030 -0.00201 -0.00171 2.19807 A18 2.07583 0.00012 -0.00048 0.00227 0.00178 2.07761 A19 2.04121 -0.00050 0.00008 -0.00163 -0.00155 2.03967 A20 1.69031 -0.00001 -0.00003 0.00042 0.00038 1.69068 A21 1.86339 0.00008 -0.00067 0.00277 0.00210 1.86549 A22 1.95887 -0.00028 0.00134 -0.00908 -0.00773 1.95113 A23 1.96034 -0.00023 -0.00029 0.00090 0.00061 1.96094 A24 2.13111 0.00002 -0.00004 -0.00007 -0.00011 2.13100 A25 2.19174 0.00021 0.00034 -0.00084 -0.00050 2.19124 A26 1.96260 -0.00006 0.00033 -0.00140 -0.00106 1.96153 A27 2.14025 -0.00010 -0.00031 0.00084 0.00052 2.14077 A28 2.18027 0.00016 -0.00003 0.00058 0.00055 2.18082 A29 2.15684 -0.00001 0.00019 -0.00067 -0.00048 2.15636 A30 2.15452 -0.00001 0.00016 -0.00044 -0.00029 2.15423 A31 1.97170 0.00001 -0.00035 0.00109 0.00074 1.97244 A32 2.15337 0.00002 0.00014 -0.00025 -0.00011 2.15326 A33 2.15640 0.00002 0.00022 -0.00060 -0.00037 2.15602 A34 1.97329 -0.00004 -0.00035 0.00087 0.00052 1.97381 D1 3.13438 -0.00033 -0.00282 0.00621 0.00338 3.13776 D2 -1.05661 -0.00030 -0.00253 0.00711 0.00459 -1.05202 D3 0.88192 0.00002 -0.00281 0.00798 0.00517 0.88709 D4 0.00441 -0.00034 0.00291 0.00350 0.00643 0.01084 D5 2.09661 -0.00030 0.00321 0.00440 0.00763 2.10424 D6 -2.24805 0.00002 0.00292 0.00527 0.00821 -2.23984 D7 0.03972 -0.00015 0.00314 -0.00926 -0.00613 0.03359 D8 -3.10462 -0.00030 -0.00428 -0.02144 -0.02569 -3.13031 D9 -3.11436 -0.00015 -0.00306 -0.00632 -0.00936 -3.12372 D10 0.02449 -0.00030 -0.01047 -0.01850 -0.02892 -0.00443 D11 0.94112 -0.00006 0.00072 -0.00381 -0.00309 0.93803 D12 2.96107 -0.00035 0.00197 -0.01268 -0.01072 2.95035 D13 3.08784 0.00003 0.00087 -0.00488 -0.00400 3.08385 D14 -1.17538 -0.00025 0.00212 -0.01375 -0.01163 -1.18701 D15 -1.07734 -0.00007 0.00034 -0.00322 -0.00287 -1.08021 D16 0.94262 -0.00035 0.00159 -0.01209 -0.01050 0.93212 D17 -0.86619 0.00021 -0.00004 -0.00031 -0.00035 -0.86654 D18 2.28740 0.00011 0.00071 -0.00155 -0.00083 2.28656 D19 -3.12677 0.00032 -0.00060 0.00326 0.00267 -3.12411 D20 0.02681 0.00022 0.00015 0.00202 0.00218 0.02899 D21 1.08457 0.00015 -0.00100 0.00197 0.00097 1.08555 D22 -2.04503 0.00005 -0.00024 0.00073 0.00049 -2.04454 D23 3.08784 0.00009 -0.00229 0.00719 0.00488 3.09272 D24 -0.05122 0.00022 0.00453 0.01845 0.02300 -0.02821 D25 1.10090 0.00041 -0.00200 0.00828 0.00626 1.10716 D26 -2.03816 0.00055 0.00482 0.01954 0.02438 -2.01378 D27 -0.93361 0.00012 -0.00155 0.00597 0.00441 -0.92920 D28 2.21051 0.00026 0.00527 0.01723 0.02253 2.23305 D29 -1.03326 0.00004 0.00041 -0.00485 -0.00444 -1.03770 D30 3.13162 -0.00002 0.00027 -0.00433 -0.00405 3.12756 D31 1.00480 0.00012 0.00067 -0.00456 -0.00388 1.00092 D32 0.88888 -0.00037 -0.00127 0.00125 -0.00003 0.88885 D33 -2.25317 -0.00025 -0.00059 -0.00098 -0.00157 -2.25474 D34 -3.13241 -0.00006 -0.00048 0.00096 0.00049 -3.13192 D35 0.00872 0.00007 0.00020 -0.00126 -0.00105 0.00767 D36 -1.13351 -0.00014 -0.00139 0.00260 0.00122 -1.13229 D37 2.00762 -0.00002 -0.00070 0.00038 -0.00032 2.00730 D38 0.05478 0.00006 -0.00017 0.00385 0.00368 0.05846 D39 -1.88743 0.00006 0.00021 0.00317 0.00337 -1.88406 D40 -0.01265 0.00008 0.00153 -0.00253 -0.00099 -0.01364 D41 3.11662 0.00018 0.00075 -0.00125 -0.00050 3.11613 D42 3.12941 -0.00005 0.00082 -0.00021 0.00062 3.13003 D43 -0.02450 0.00005 0.00004 0.00106 0.00111 -0.02338 D44 -3.13496 -0.00021 -0.00081 -0.00053 -0.00133 -3.13629 D45 -0.01147 0.00002 0.00011 0.00107 0.00119 -0.01029 D46 0.00611 -0.00007 -0.00003 -0.00306 -0.00309 0.00303 D47 3.12960 0.00017 0.00089 -0.00146 -0.00057 3.12903 D48 -0.00683 0.00014 -0.00053 0.00260 0.00206 -0.00477 D49 3.11691 0.00008 -0.00047 0.00049 0.00003 3.11693 D50 -3.13491 0.00002 0.00032 0.00122 0.00153 -3.13338 D51 -0.01117 -0.00003 0.00038 -0.00089 -0.00051 -0.01167 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.041615 0.001800 NO RMS Displacement 0.005498 0.001200 NO Predicted change in Energy=-4.076040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912773 -0.678206 -0.239298 2 6 0 -1.446701 -0.854424 -0.022572 3 6 0 -2.290816 1.646966 -0.076947 4 6 0 -3.360676 0.588792 -0.246324 5 1 0 -3.531993 -1.559165 -0.363335 6 1 0 -4.387402 0.897667 -0.379059 7 1 0 -2.659220 2.691214 -0.132248 8 1 0 -1.113952 -1.907434 -0.018893 9 8 0 -1.413182 1.546091 -1.219902 10 8 0 0.789451 0.144190 -1.150870 11 16 0 -0.630777 0.061057 -1.456151 12 6 0 -1.483459 1.323886 1.178313 13 6 0 -1.004023 -0.081447 1.195293 14 6 0 -0.253314 -0.622194 2.158539 15 1 0 0.089241 -1.646344 2.144258 16 1 0 0.089084 -0.074232 3.024785 17 6 0 -1.255738 2.232116 2.127436 18 1 0 -0.682910 2.027146 3.022265 19 1 0 -1.611797 3.251528 2.076195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492445 0.000000 3 C 2.412388 2.640538 0.000000 4 C 1.343857 2.407538 1.514273 0.000000 5 H 1.083931 2.227380 3.449901 2.157953 0.000000 6 H 2.162738 3.441602 2.246863 1.080365 2.601537 7 H 3.380642 3.748837 1.108708 2.219287 4.345211 8 H 2.189826 1.104339 3.744615 3.366101 2.467155 9 O 2.856196 2.682759 1.444564 2.378447 3.855604 10 O 3.900482 2.696417 3.591614 4.270765 4.711317 11 S 2.689749 1.886528 2.678254 3.032250 3.498060 12 C 2.839178 2.487671 1.527050 2.468582 3.858128 13 C 2.461199 1.508858 2.502368 2.842762 3.317168 14 C 3.581269 2.497068 3.781257 4.111637 4.241167 15 H 3.953571 2.771535 4.630801 4.755276 4.405560 16 H 4.475508 3.500531 4.271673 4.800063 5.176542 17 C 4.100874 3.766395 2.504614 3.572956 5.075341 18 H 4.788425 4.261204 3.512124 4.463515 5.695717 19 H 4.743085 4.614208 2.769784 3.942440 5.725489 6 7 8 9 10 6 H 0.000000 7 H 2.502867 0.000000 8 H 4.325943 4.852656 0.000000 9 O 3.158078 2.011693 3.668624 0.000000 10 O 5.288027 4.406615 3.018854 2.611835 0.000000 11 S 3.996533 3.575616 2.484780 1.695080 1.455044 12 C 3.322643 2.229253 3.465727 2.409512 3.461631 13 C 3.858044 3.491374 2.195577 2.940997 2.961747 14 C 5.083312 4.691989 2.670908 4.178591 3.553434 15 H 5.734061 5.617021 2.488988 4.875089 3.814993 16 H 5.706984 5.016744 3.751253 4.785355 4.239613 17 C 4.227362 2.699389 4.665051 3.420540 4.391984 18 H 5.154415 3.781235 4.991529 4.331362 4.809202 19 H 4.390092 2.507641 5.590360 3.716479 5.082862 11 12 13 14 15 11 S 0.000000 12 C 3.043387 0.000000 13 C 2.681376 1.484960 0.000000 14 C 3.698013 2.502265 1.335595 0.000000 15 H 4.049270 3.496956 2.131821 1.080014 0.000000 16 H 4.540407 2.799480 2.131191 1.080685 1.801906 17 C 4.236292 1.333257 2.506955 3.025378 4.105083 18 H 4.891261 2.129698 2.808399 2.819500 3.855080 19 H 4.859935 2.130368 3.500585 4.105847 5.185298 16 17 18 19 16 H 0.000000 17 C 2.816563 0.000000 18 H 2.238699 1.082065 0.000000 19 H 3.854024 1.081020 1.804714 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328204 -0.994684 1.704903 2 6 0 0.457173 0.392265 1.169057 3 6 0 -0.472389 -1.398129 -0.534717 4 6 0 -0.165401 -1.912236 0.856137 5 1 0 0.618358 -1.187075 2.731404 6 1 0 -0.334413 -2.955845 1.078626 7 1 0 -0.833231 -2.169568 -1.244581 8 1 0 0.862090 1.120658 1.893661 9 8 0 0.781682 -0.977018 -1.115008 10 8 0 1.587388 1.505277 -1.011420 11 16 0 1.634289 0.238486 -0.297141 12 6 0 -1.378685 -0.175364 -0.410795 13 6 0 -0.842913 0.830579 0.541116 14 6 0 -1.417668 2.003878 0.818315 15 1 0 -1.003805 2.722642 1.510071 16 1 0 -2.336689 2.339765 0.359553 17 6 0 -2.514297 -0.062471 -1.100153 18 1 0 -3.169208 0.796187 -1.031867 19 1 0 -2.868434 -0.811647 -1.794362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586089 1.1195263 0.9670345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7799918270 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000004 -0.000273 -0.003928 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323133562747E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 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 -0.000388118 0.001080570 0.000377069 2 6 0.000489438 0.000561608 -0.001831419 3 6 -0.000181983 -0.000300271 0.000369719 4 6 0.000103203 -0.001040607 -0.000176303 5 1 0.000468156 0.000351279 -0.000314463 6 1 0.000518635 -0.000150025 -0.000025888 7 1 0.000172722 -0.000166335 0.000309109 8 1 -0.000225111 0.000162429 0.000593750 9 8 -0.000855998 0.001572273 -0.000072038 10 8 0.000509786 0.000170352 0.000214025 11 16 -0.000689260 -0.002415406 0.000762409 12 6 0.000188643 0.000009354 -0.000264866 13 6 0.000054318 -0.000003352 0.000390565 14 6 -0.000125116 0.000021542 -0.000309566 15 1 0.000030903 0.000065144 0.000025876 16 1 -0.000053029 -0.000061291 -0.000002357 17 6 0.000109251 0.000119268 -0.000169502 18 1 -0.000087843 0.000025307 0.000036831 19 1 -0.000038596 -0.000001838 0.000087048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415406 RMS 0.000576817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550440 RMS 0.000292853 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.06D-05 DEPred=-4.08D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 3.7253D+00 1.9517D-01 Trust test= 1.24D+00 RLast= 6.51D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00574 0.00870 0.00924 0.01336 0.01462 Eigenvalues --- 0.01793 0.02322 0.02618 0.02686 0.02699 Eigenvalues --- 0.02755 0.04372 0.04978 0.05618 0.07729 Eigenvalues --- 0.07975 0.08665 0.10484 0.11944 0.12882 Eigenvalues --- 0.13706 0.15500 0.15936 0.16000 0.16000 Eigenvalues --- 0.16003 0.16247 0.18296 0.20517 0.24874 Eigenvalues --- 0.25056 0.26001 0.27037 0.27712 0.28930 Eigenvalues --- 0.29911 0.30947 0.31415 0.31565 0.31673 Eigenvalues --- 0.35720 0.37228 0.37230 0.37235 0.37426 Eigenvalues --- 0.39701 0.52518 0.54212 0.57376 0.69308 Eigenvalues --- 1.02810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.71469438D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39990 -0.29565 -0.10560 0.00134 Iteration 1 RMS(Cart)= 0.00601830 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82031 -0.00037 0.00087 -0.00138 -0.00051 2.81981 R2 2.53952 -0.00117 -0.00049 -0.00153 -0.00201 2.53751 R3 2.04833 -0.00052 0.00010 -0.00116 -0.00106 2.04727 R4 2.08690 -0.00022 0.00041 -0.00055 -0.00013 2.08677 R5 3.56502 -0.00155 -0.00193 -0.00422 -0.00615 3.55887 R6 2.85133 0.00006 0.00026 0.00029 0.00055 2.85188 R7 2.86156 -0.00014 0.00055 -0.00002 0.00053 2.86210 R8 2.09515 -0.00023 0.00000 -0.00061 -0.00061 2.09455 R9 2.72983 -0.00015 -0.00174 -0.00120 -0.00294 2.72689 R10 2.88571 -0.00026 0.00085 -0.00093 -0.00008 2.88563 R11 2.04159 -0.00053 0.00025 -0.00106 -0.00082 2.04078 R12 3.20324 0.00134 0.00229 0.00466 0.00694 3.21018 R13 2.74964 0.00055 0.00001 0.00046 0.00047 2.75010 R14 2.80617 -0.00009 0.00016 -0.00026 -0.00011 2.80606 R15 2.51949 0.00006 -0.00009 0.00050 0.00041 2.51990 R16 2.52391 -0.00030 -0.00010 -0.00021 -0.00031 2.52359 R17 2.04093 -0.00005 -0.00006 -0.00012 -0.00018 2.04076 R18 2.04220 -0.00005 -0.00005 -0.00010 -0.00015 2.04205 R19 2.04481 -0.00002 -0.00008 -0.00005 -0.00013 2.04468 R20 2.04283 0.00001 -0.00002 0.00006 0.00004 2.04287 A1 2.02582 0.00029 0.00021 0.00057 0.00076 2.02658 A2 2.07354 -0.00029 0.00103 -0.00072 0.00028 2.07381 A3 2.18372 0.00000 -0.00117 0.00026 -0.00094 2.18277 A4 1.99221 0.00010 -0.00108 -0.00165 -0.00273 1.98949 A5 1.83093 -0.00009 0.00132 -0.00208 -0.00075 1.83018 A6 1.92295 -0.00007 -0.00086 0.00098 0.00011 1.92306 A7 1.91233 0.00003 -0.00015 0.00422 0.00407 1.91640 A8 1.97947 -0.00021 0.00078 -0.00240 -0.00163 1.97784 A9 1.81096 0.00028 0.00017 0.00137 0.00154 1.81250 A10 2.00185 0.00020 0.00008 0.00080 0.00088 2.00273 A11 1.86705 -0.00027 -0.00091 -0.00089 -0.00181 1.86524 A12 1.89403 0.00010 -0.00033 0.00094 0.00061 1.89464 A13 1.80101 -0.00002 0.00030 0.00164 0.00194 1.80295 A14 1.99978 -0.00023 -0.00052 -0.00298 -0.00350 1.99628 A15 1.89062 0.00023 0.00150 0.00062 0.00213 1.89276 A16 2.00730 0.00009 -0.00014 -0.00029 -0.00045 2.00684 A17 2.19807 -0.00004 -0.00095 -0.00026 -0.00126 2.19681 A18 2.07761 -0.00005 0.00110 0.00045 0.00151 2.07912 A19 2.03967 -0.00054 -0.00063 -0.00213 -0.00278 2.03688 A20 1.69068 0.00008 0.00013 0.00037 0.00049 1.69117 A21 1.86549 -0.00002 0.00146 0.00150 0.00297 1.86845 A22 1.95113 -0.00013 -0.00422 -0.00540 -0.00961 1.94152 A23 1.96094 -0.00007 0.00046 0.00004 0.00049 1.96143 A24 2.13100 -0.00012 0.00001 -0.00056 -0.00055 2.13045 A25 2.19124 0.00018 -0.00047 0.00053 0.00006 2.19131 A26 1.96153 -0.00003 -0.00066 -0.00015 -0.00083 1.96071 A27 2.14077 -0.00011 0.00046 -0.00045 0.00002 2.14079 A28 2.18082 0.00014 0.00021 0.00057 0.00078 2.18160 A29 2.15636 0.00005 -0.00036 0.00010 -0.00026 2.15611 A30 2.15423 0.00000 -0.00025 -0.00007 -0.00031 2.15392 A31 1.97244 -0.00005 0.00059 -0.00003 0.00057 1.97300 A32 2.15326 0.00002 -0.00017 0.00013 -0.00004 2.15322 A33 2.15602 0.00005 -0.00034 0.00017 -0.00018 2.15585 A34 1.97381 -0.00007 0.00051 -0.00025 0.00026 1.97407 D1 3.13776 -0.00037 0.00307 -0.01096 -0.00789 3.12987 D2 -1.05202 -0.00034 0.00317 -0.00809 -0.00492 -1.05694 D3 0.88709 -0.00009 0.00365 -0.00713 -0.00348 0.88361 D4 0.01084 -0.00035 0.00100 -0.01855 -0.01755 -0.00671 D5 2.10424 -0.00032 0.00110 -0.01568 -0.01458 2.08966 D6 -2.23984 -0.00008 0.00159 -0.01471 -0.01314 -2.25297 D7 0.03359 -0.00006 -0.00393 0.01034 0.00642 0.04000 D8 -3.13031 0.00005 -0.00715 0.00456 -0.00257 -3.13288 D9 -3.12372 -0.00008 -0.00168 0.01846 0.01677 -3.10695 D10 -0.00443 0.00003 -0.00489 0.01268 0.00778 0.00335 D11 0.93803 -0.00001 -0.00184 -0.00172 -0.00356 0.93446 D12 2.95035 -0.00013 -0.00595 -0.00699 -0.01295 2.93741 D13 3.08385 0.00007 -0.00242 -0.00262 -0.00504 3.07881 D14 -1.18701 -0.00005 -0.00652 -0.00789 -0.01442 -1.20143 D15 -1.08021 -0.00001 -0.00148 -0.00254 -0.00402 -1.08423 D16 0.93212 -0.00013 -0.00559 -0.00781 -0.01340 0.91872 D17 -0.86654 0.00015 -0.00023 -0.00388 -0.00411 -0.87065 D18 2.28656 0.00008 -0.00094 -0.00122 -0.00216 2.28441 D19 -3.12411 0.00025 0.00134 -0.00046 0.00088 -3.12323 D20 0.02899 0.00018 0.00064 0.00219 0.00283 0.03182 D21 1.08555 0.00015 0.00101 -0.00517 -0.00416 1.08138 D22 -2.04454 0.00008 0.00031 -0.00252 -0.00221 -2.04675 D23 3.09272 0.00018 0.00318 -0.00253 0.00065 3.09337 D24 -0.02821 0.00008 0.00618 0.00284 0.00902 -0.01919 D25 1.10716 0.00028 0.00334 -0.00439 -0.00105 1.10611 D26 -2.01378 0.00017 0.00635 0.00097 0.00732 -2.00645 D27 -0.92920 0.00011 0.00223 -0.00513 -0.00290 -0.93210 D28 2.23305 0.00000 0.00524 0.00023 0.00547 2.23852 D29 -1.03770 0.00000 -0.00213 -0.00476 -0.00688 -1.04457 D30 3.12756 -0.00009 -0.00195 -0.00608 -0.00802 3.11955 D31 1.00092 0.00008 -0.00223 -0.00381 -0.00603 0.99489 D32 0.88885 -0.00030 0.00100 -0.00600 -0.00500 0.88385 D33 -2.25474 -0.00015 0.00000 -0.00240 -0.00241 -2.25714 D34 -3.13192 -0.00014 0.00039 -0.00651 -0.00611 -3.13804 D35 0.00767 0.00001 -0.00061 -0.00291 -0.00352 0.00415 D36 -1.13229 -0.00015 0.00145 -0.00578 -0.00432 -1.13662 D37 2.00730 0.00000 0.00045 -0.00218 -0.00173 2.00557 D38 0.05846 0.00004 0.00181 0.00589 0.00769 0.06615 D39 -1.88406 0.00006 0.00133 0.00557 0.00689 -1.87716 D40 -0.01364 0.00012 -0.00132 0.00880 0.00749 -0.00616 D41 3.11613 0.00019 -0.00060 0.00607 0.00547 3.12160 D42 3.13003 -0.00004 -0.00027 0.00506 0.00479 3.13482 D43 -0.02338 0.00004 0.00045 0.00232 0.00277 -0.02061 D44 -3.13629 -0.00016 0.00007 -0.00483 -0.00477 -3.14106 D45 -0.01029 -0.00002 0.00026 -0.00029 -0.00003 -0.01032 D46 0.00303 0.00001 -0.00108 -0.00074 -0.00182 0.00121 D47 3.12903 0.00015 -0.00088 0.00380 0.00291 3.13195 D48 -0.00477 0.00007 0.00119 -0.00049 0.00071 -0.00406 D49 3.11693 0.00009 0.00032 0.00011 0.00043 3.11737 D50 -3.13338 -0.00001 0.00041 0.00252 0.00293 -3.13045 D51 -0.01167 0.00001 -0.00047 0.00312 0.00265 -0.00902 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.030911 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-2.853123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911746 -0.678926 -0.240146 2 6 0 -1.446055 -0.854777 -0.022387 3 6 0 -2.291635 1.645618 -0.076253 4 6 0 -3.361311 0.586374 -0.242607 5 1 0 -3.528593 -1.558863 -0.377632 6 1 0 -4.388000 0.892831 -0.377683 7 1 0 -2.660549 2.689578 -0.126936 8 1 0 -1.116485 -1.908696 -0.015305 9 8 0 -1.420939 1.545165 -1.222582 10 8 0 0.786235 0.160548 -1.144076 11 16 0 -0.632002 0.058639 -1.454068 12 6 0 -1.480039 1.324056 1.176610 13 6 0 -1.004399 -0.082466 1.196633 14 6 0 -0.256346 -0.624354 2.161072 15 1 0 0.085115 -1.648770 2.146743 16 1 0 0.084748 -0.076864 3.028030 17 6 0 -1.248473 2.234392 2.123084 18 1 0 -0.676302 2.029835 3.018345 19 1 0 -1.604181 3.253887 2.070640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492177 0.000000 3 C 2.411411 2.640053 0.000000 4 C 1.342795 2.406993 1.514556 0.000000 5 H 1.083370 2.226858 3.448129 2.155981 0.000000 6 H 2.160709 3.440263 2.247731 1.079932 2.597958 7 H 3.379754 3.748117 1.108386 2.219891 4.343455 8 H 2.187658 1.104270 3.744040 3.363968 2.464128 9 O 2.852064 2.683434 1.443008 2.375853 3.845924 10 O 3.898316 2.696700 3.580358 4.265690 4.707605 11 S 2.686046 1.883274 2.677920 3.032370 3.487874 12 C 2.840584 2.487179 1.527009 2.469319 3.863089 13 C 2.461315 1.509150 2.502696 2.841441 3.321086 14 C 3.580499 2.497198 3.781640 4.109056 4.245695 15 H 3.952090 2.771288 4.630729 4.752127 4.409018 16 H 4.474643 3.500508 4.272085 4.797111 5.181804 17 C 4.103505 3.766304 2.504381 3.574429 5.083435 18 H 4.790862 4.261403 3.511903 4.463929 5.704996 19 H 4.745153 4.613771 2.769164 3.943886 5.732360 6 7 8 9 10 6 H 0.000000 7 H 2.505047 0.000000 8 H 4.322347 4.851878 0.000000 9 O 3.153228 2.011656 3.671425 0.000000 10 O 5.281695 4.394416 3.029230 2.606712 0.000000 11 S 3.995247 3.577447 2.484989 1.698754 1.455293 12 C 3.325360 2.226542 3.464609 2.410085 3.446061 13 C 3.857257 3.489827 2.194647 2.945384 2.957084 14 C 5.081112 4.690131 2.669455 4.184759 3.553456 15 H 5.730727 5.615119 2.487138 4.880756 3.820300 16 H 5.704794 5.014347 3.749728 4.792262 4.237325 17 C 4.232051 2.695134 4.664258 3.420273 4.372094 18 H 5.157760 3.776942 4.990874 4.332996 4.791555 19 H 4.395284 2.502738 5.589390 3.714650 5.061348 11 12 13 14 15 11 S 0.000000 12 C 3.039887 0.000000 13 C 2.680449 1.484903 0.000000 14 C 3.698221 2.502577 1.335429 0.000000 15 H 4.049117 3.496936 2.131446 1.079921 0.000000 16 H 4.541068 2.799802 2.130795 1.080605 1.802098 17 C 4.232015 1.333472 2.507132 3.026250 4.105845 18 H 4.887745 2.129813 2.808575 2.820638 3.856369 19 H 4.855750 2.130481 3.500696 4.106774 5.186093 16 17 18 19 16 H 0.000000 17 C 2.817500 0.000000 18 H 2.239971 1.081996 0.000000 19 H 3.855254 1.081041 1.804830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343832 -0.991156 1.703342 2 6 0 0.455700 0.397446 1.168682 3 6 0 -0.457279 -1.402086 -0.533679 4 6 0 -0.145007 -1.912538 0.857653 5 1 0 0.650211 -1.183892 2.724457 6 1 0 -0.299315 -2.957799 1.080973 7 1 0 -0.815054 -2.175648 -1.242282 8 1 0 0.850331 1.128287 1.896384 9 8 0 0.793017 -0.973911 -1.113075 10 8 0 1.558116 1.516372 -1.023320 11 16 0 1.630767 0.257737 -0.296385 12 6 0 -1.374196 -0.187180 -0.411113 13 6 0 -0.851081 0.821897 0.544424 14 6 0 -1.439380 1.987198 0.826110 15 1 0 -1.032388 2.708969 1.518666 16 1 0 -2.363445 2.312771 0.370245 17 6 0 -2.509573 -0.084497 -1.102866 18 1 0 -3.174357 0.766301 -1.032723 19 1 0 -2.855424 -0.836966 -1.797724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573944 1.1209059 0.9693775 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8609123942 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000060 -0.000773 -0.005431 Ang= 0.63 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) = -0.323428339343E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9991 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 -0.000288418 0.000129264 -0.000131532 2 6 0.000462820 0.000175919 -0.001124026 3 6 -0.000510630 -0.000172334 0.001001259 4 6 -0.000182832 0.000080350 -0.000568986 5 1 0.000253398 -0.000034310 0.000149030 6 1 0.000277857 0.000104804 0.000112320 7 1 -0.000024300 0.000005555 0.000071476 8 1 0.000033589 0.000058305 0.000420395 9 8 -0.000183103 0.000789873 -0.000516257 10 8 0.000529106 -0.000149606 0.000079160 11 16 -0.000474937 -0.001095326 0.000478268 12 6 0.000074634 -0.000013250 0.000209085 13 6 0.000167631 0.000259194 0.000118693 14 6 -0.000097012 -0.000003509 -0.000254586 15 1 0.000017640 0.000012125 0.000102440 16 1 -0.000006581 -0.000059183 0.000042512 17 6 -0.000191707 -0.000180540 -0.000198590 18 1 0.000062932 0.000071473 -0.000027149 19 1 0.000079914 0.000021197 0.000036490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124026 RMS 0.000348442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852075 RMS 0.000175820 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.95D-05 DEPred=-2.85D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 3.7253D+00 1.5921D-01 Trust test= 1.03D+00 RLast= 5.31D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00566 0.00894 0.00926 0.01431 0.01565 Eigenvalues --- 0.01670 0.02272 0.02613 0.02686 0.02706 Eigenvalues --- 0.02831 0.04263 0.04994 0.05891 0.07796 Eigenvalues --- 0.07969 0.08465 0.10470 0.11856 0.12658 Eigenvalues --- 0.13710 0.15596 0.15951 0.16000 0.16000 Eigenvalues --- 0.16012 0.16386 0.18583 0.20489 0.24885 Eigenvalues --- 0.25068 0.25989 0.26936 0.27705 0.28985 Eigenvalues --- 0.29883 0.30906 0.31386 0.31561 0.31661 Eigenvalues --- 0.35589 0.37229 0.37230 0.37235 0.37550 Eigenvalues --- 0.40172 0.47620 0.53596 0.58084 0.70383 Eigenvalues --- 1.02759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.01160272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01101 0.11468 -0.15457 -0.03217 0.06104 Iteration 1 RMS(Cart)= 0.00215140 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81981 0.00014 -0.00022 0.00075 0.00053 2.82033 R2 2.53751 0.00009 -0.00047 0.00018 -0.00029 2.53722 R3 2.04727 -0.00014 -0.00025 -0.00028 -0.00053 2.04674 R4 2.08677 -0.00004 -0.00022 0.00017 -0.00005 2.08672 R5 3.55887 -0.00081 -0.00021 -0.00240 -0.00261 3.55626 R6 2.85188 0.00013 -0.00016 0.00061 0.00044 2.85233 R7 2.86210 -0.00016 -0.00001 -0.00043 -0.00044 2.86165 R8 2.09455 0.00001 -0.00019 0.00012 -0.00006 2.09449 R9 2.72689 0.00054 -0.00028 0.00142 0.00113 2.72802 R10 2.88563 -0.00001 0.00024 -0.00047 -0.00023 2.88540 R11 2.04078 -0.00025 -0.00020 -0.00062 -0.00082 2.03995 R12 3.21018 0.00085 0.00029 0.00181 0.00209 3.21227 R13 2.75010 0.00052 0.00001 0.00051 0.00052 2.75063 R14 2.80606 -0.00008 0.00007 -0.00094 -0.00087 2.80519 R15 2.51990 -0.00020 0.00022 -0.00064 -0.00042 2.51948 R16 2.52359 -0.00011 0.00003 -0.00032 -0.00030 2.52330 R17 2.04076 -0.00001 -0.00002 -0.00005 -0.00007 2.04068 R18 2.04205 0.00000 -0.00002 -0.00003 -0.00005 2.04200 R19 2.04468 0.00000 0.00001 -0.00007 -0.00006 2.04461 R20 2.04287 -0.00001 0.00001 -0.00006 -0.00004 2.04283 A1 2.02658 0.00008 0.00023 0.00014 0.00038 2.02696 A2 2.07381 -0.00028 -0.00018 -0.00113 -0.00132 2.07250 A3 2.18277 0.00021 -0.00003 0.00098 0.00094 2.18371 A4 1.98949 0.00008 -0.00008 -0.00038 -0.00047 1.98902 A5 1.83018 0.00002 -0.00002 -0.00014 -0.00016 1.83002 A6 1.92306 -0.00006 0.00007 0.00005 0.00013 1.92319 A7 1.91640 0.00000 0.00077 0.00253 0.00330 1.91970 A8 1.97784 -0.00015 -0.00055 -0.00228 -0.00283 1.97501 A9 1.81250 0.00013 -0.00013 0.00054 0.00042 1.81291 A10 2.00273 -0.00004 0.00029 -0.00044 -0.00015 2.00259 A11 1.86524 -0.00017 -0.00102 -0.00118 -0.00220 1.86304 A12 1.89464 0.00020 0.00096 0.00108 0.00204 1.89669 A13 1.80295 0.00006 -0.00034 0.00140 0.00106 1.80401 A14 1.99628 -0.00005 -0.00016 -0.00127 -0.00143 1.99485 A15 1.89276 -0.00001 0.00008 0.00044 0.00052 1.89327 A16 2.00684 -0.00005 -0.00001 -0.00046 -0.00046 2.00638 A17 2.19681 0.00021 0.00001 0.00093 0.00093 2.19774 A18 2.07912 -0.00016 0.00000 -0.00045 -0.00046 2.07867 A19 2.03688 -0.00030 -0.00038 -0.00062 -0.00100 2.03589 A20 1.69117 0.00007 0.00022 -0.00009 0.00014 1.69131 A21 1.86845 -0.00009 -0.00035 0.00051 0.00016 1.86861 A22 1.94152 0.00008 -0.00025 -0.00057 -0.00083 1.94069 A23 1.96143 0.00000 0.00002 0.00005 0.00008 1.96151 A24 2.13045 -0.00006 -0.00011 -0.00016 -0.00027 2.13017 A25 2.19131 0.00006 0.00009 0.00011 0.00019 2.19150 A26 1.96071 0.00007 -0.00011 0.00007 -0.00004 1.96067 A27 2.14079 -0.00012 -0.00007 -0.00019 -0.00026 2.14053 A28 2.18160 0.00005 0.00018 0.00015 0.00033 2.18193 A29 2.15611 0.00010 0.00007 0.00037 0.00044 2.15655 A30 2.15392 0.00001 0.00006 -0.00009 -0.00003 2.15389 A31 1.97300 -0.00011 -0.00013 -0.00025 -0.00038 1.97262 A32 2.15322 0.00002 0.00008 -0.00005 0.00003 2.15325 A33 2.15585 0.00006 0.00010 0.00014 0.00023 2.15608 A34 1.97407 -0.00008 -0.00017 -0.00012 -0.00029 1.97378 D1 3.12987 -0.00023 0.00126 -0.00364 -0.00238 3.12749 D2 -1.05694 -0.00018 0.00215 -0.00083 0.00132 -1.05563 D3 0.88361 -0.00005 0.00202 -0.00025 0.00177 0.88538 D4 -0.00671 -0.00013 -0.00113 -0.00163 -0.00277 -0.00948 D5 2.08966 -0.00008 -0.00024 0.00118 0.00092 2.09059 D6 -2.25297 0.00005 -0.00037 0.00176 0.00138 -2.25159 D7 0.04000 -0.00016 -0.00340 -0.00058 -0.00398 0.03602 D8 -3.13288 0.00005 -0.00398 0.00027 -0.00371 -3.13659 D9 -3.10695 -0.00028 -0.00082 -0.00274 -0.00357 -3.11052 D10 0.00335 -0.00006 -0.00140 -0.00188 -0.00330 0.00005 D11 0.93446 0.00002 0.00000 -0.00004 -0.00005 0.93441 D12 2.93741 0.00010 -0.00029 -0.00056 -0.00085 2.93656 D13 3.07881 0.00012 0.00030 0.00081 0.00111 3.07992 D14 -1.20143 0.00021 0.00002 0.00029 0.00031 -1.20112 D15 -1.08423 0.00002 -0.00003 -0.00027 -0.00030 -1.08453 D16 0.91872 0.00011 -0.00031 -0.00079 -0.00110 0.91761 D17 -0.87065 0.00011 0.00039 0.00037 0.00077 -0.86988 D18 2.28441 0.00004 0.00032 -0.00202 -0.00170 2.28271 D19 -3.12323 0.00017 0.00090 0.00272 0.00361 -3.11962 D20 0.03182 0.00010 0.00082 0.00033 0.00114 0.03297 D21 1.08138 0.00017 0.00034 0.00051 0.00085 1.08223 D22 -2.04675 0.00010 0.00026 -0.00188 -0.00162 -2.04837 D23 3.09337 0.00012 0.00203 0.00180 0.00384 3.09721 D24 -0.01919 -0.00009 0.00257 0.00098 0.00355 -0.01564 D25 1.10611 0.00018 0.00293 0.00108 0.00402 1.11013 D26 -2.00645 -0.00002 0.00348 0.00026 0.00374 -2.00272 D27 -0.93210 0.00019 0.00291 0.00064 0.00354 -0.92856 D28 2.23852 -0.00002 0.00345 -0.00018 0.00326 2.24178 D29 -1.04457 -0.00013 -0.00035 -0.00161 -0.00196 -1.04654 D30 3.11955 -0.00003 -0.00005 -0.00126 -0.00131 3.11824 D31 0.99489 0.00000 0.00027 -0.00074 -0.00047 0.99442 D32 0.88385 -0.00009 -0.00060 -0.00020 -0.00080 0.88306 D33 -2.25714 -0.00007 -0.00109 -0.00265 -0.00373 -2.26087 D34 -3.13804 -0.00002 0.00052 -0.00091 -0.00039 -3.13842 D35 0.00415 0.00000 0.00003 -0.00335 -0.00332 0.00083 D36 -1.13662 0.00001 0.00007 0.00038 0.00044 -1.13617 D37 2.00557 0.00003 -0.00042 -0.00206 -0.00249 2.00308 D38 0.06615 0.00000 -0.00032 0.00079 0.00046 0.06661 D39 -1.87716 0.00005 0.00003 0.00043 0.00046 -1.87671 D40 -0.00616 0.00007 -0.00057 0.00026 -0.00031 -0.00646 D41 3.12160 0.00015 -0.00049 0.00272 0.00223 3.12383 D42 3.13482 0.00005 -0.00006 0.00281 0.00275 3.13757 D43 -0.02061 0.00012 0.00002 0.00526 0.00528 -0.01533 D44 -3.14106 0.00006 -0.00039 0.00409 0.00369 -3.13737 D45 -0.01032 -0.00006 0.00070 -0.00045 0.00024 -0.01008 D46 0.00121 0.00009 -0.00095 0.00131 0.00036 0.00157 D47 3.13195 -0.00003 0.00014 -0.00323 -0.00309 3.12886 D48 -0.00406 0.00002 0.00026 0.00079 0.00105 -0.00301 D49 3.11737 0.00008 0.00006 0.00299 0.00305 3.12042 D50 -3.13045 -0.00007 0.00017 -0.00191 -0.00174 -3.13219 D51 -0.00902 -0.00001 -0.00003 0.00029 0.00026 -0.00876 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.009986 0.001800 NO RMS Displacement 0.002151 0.001200 NO Predicted change in Energy=-7.593200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911499 -0.678956 -0.240571 2 6 0 -1.445427 -0.854222 -0.023008 3 6 0 -2.292980 1.645166 -0.074753 4 6 0 -3.361762 0.585926 -0.244705 5 1 0 -3.526831 -1.559796 -0.376842 6 1 0 -4.387511 0.892576 -0.382968 7 1 0 -2.662592 2.688963 -0.122949 8 1 0 -1.116482 -1.908278 -0.012299 9 8 0 -1.422921 1.546003 -1.222430 10 8 0 0.785535 0.162609 -1.143995 11 16 0 -0.632857 0.058816 -1.453957 12 6 0 -1.480706 1.323508 1.177496 13 6 0 -1.003740 -0.082091 1.196407 14 6 0 -0.256925 -0.624841 2.161105 15 1 0 0.084409 -1.649260 2.146823 16 1 0 0.081967 -0.078534 3.029642 17 6 0 -1.247190 2.234382 2.122661 18 1 0 -0.671724 2.030991 3.016033 19 1 0 -1.601718 3.254242 2.069792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492455 0.000000 3 C 2.410727 2.639691 0.000000 4 C 1.342639 2.407388 1.514322 0.000000 5 H 1.083089 2.226045 3.447526 2.156115 0.000000 6 H 2.160694 3.440456 2.246876 1.079496 2.599026 7 H 3.379152 3.747752 1.108354 2.219556 4.343193 8 H 2.187562 1.104243 3.743663 3.363978 2.462542 9 O 2.851378 2.683320 1.443607 2.374195 3.845445 10 O 3.897751 2.695876 3.580294 4.264738 4.706559 11 S 2.684925 1.881893 2.678567 3.031016 3.486426 12 C 2.840413 2.486959 1.526886 2.470841 3.862129 13 C 2.461848 1.509386 2.502280 2.843117 3.320348 14 C 3.580187 2.497098 3.781205 4.110218 4.243536 15 H 3.951786 2.771398 4.630402 4.753058 4.406579 16 H 4.473884 3.500470 4.271859 4.798137 5.178966 17 C 4.103941 3.765988 2.503893 3.576765 5.083313 18 H 4.792273 4.261319 3.511451 4.467318 5.705873 19 H 4.745877 4.613428 2.768761 3.946461 5.732978 6 7 8 9 10 6 H 0.000000 7 H 2.503990 0.000000 8 H 4.322246 4.851528 0.000000 9 O 3.149677 2.012958 3.672925 0.000000 10 O 5.279433 4.394835 3.031003 2.607145 0.000000 11 S 3.992443 3.578978 2.486308 1.699862 1.455570 12 C 3.327201 2.225417 3.463049 2.410911 3.445701 13 C 3.859314 3.488730 2.192860 2.945705 2.956157 14 C 5.082972 4.688863 2.666408 4.185740 3.553940 15 H 5.732263 5.614095 2.484157 4.881969 3.821510 16 H 5.706592 5.013031 3.746684 4.794155 4.239387 17 C 4.235592 2.693098 4.662270 3.419705 4.369812 18 H 5.162971 3.774877 4.988631 4.331753 4.787514 19 H 4.399334 2.500621 5.587679 3.713324 5.058220 11 12 13 14 15 11 S 0.000000 12 C 3.040204 0.000000 13 C 2.679895 1.484440 0.000000 14 C 3.698295 2.502237 1.335272 0.000000 15 H 4.049396 3.496645 2.131520 1.079883 0.000000 16 H 4.542301 2.799663 2.130616 1.080581 1.801820 17 C 4.231157 1.333251 2.506644 3.026096 4.105656 18 H 4.885877 2.129601 2.808272 2.820709 3.856360 19 H 4.854507 2.130391 3.500214 4.106591 5.185874 16 17 18 19 16 H 0.000000 17 C 2.817596 0.000000 18 H 2.240163 1.081962 0.000000 19 H 3.855321 1.081018 1.804607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347622 -0.989597 1.703105 2 6 0 0.455702 0.399263 1.167561 3 6 0 -0.455194 -1.403402 -0.532036 4 6 0 -0.137554 -1.913260 0.858043 5 1 0 0.654322 -1.179392 2.724377 6 1 0 -0.285973 -2.959163 1.080237 7 1 0 -0.813590 -2.177722 -1.239447 8 1 0 0.845258 1.131841 1.896209 9 8 0 0.794477 -0.973508 -1.112994 10 8 0 1.552968 1.519327 -1.025430 11 16 0 1.629756 0.261632 -0.296740 12 6 0 -1.374526 -0.190464 -0.409604 13 6 0 -0.852730 0.820457 0.543984 14 6 0 -1.444149 1.983629 0.827190 15 1 0 -1.038850 2.706432 1.519603 16 1 0 -2.370703 2.305855 0.374064 17 6 0 -2.509055 -0.089791 -1.102618 18 1 0 -3.174094 0.760992 -1.035295 19 1 0 -2.852717 -0.842508 -1.798257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571702 1.1212209 0.9695473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8705469239 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000154 -0.000278 -0.001240 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323521192034E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9991 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 -0.000105342 -0.000054400 -0.000175209 2 6 0.000303593 0.000149734 -0.000627968 3 6 -0.000359197 -0.000034603 0.000508542 4 6 -0.000101589 0.000044995 -0.000217459 5 1 0.000102359 -0.000099393 0.000051989 6 1 0.000031352 0.000096717 0.000134213 7 1 0.000001283 0.000024437 -0.000062376 8 1 0.000079893 0.000001024 0.000142470 9 8 -0.000091189 0.000637690 -0.000178220 10 8 0.000328620 -0.000158350 0.000020606 11 16 -0.000264123 -0.000724657 0.000354508 12 6 0.000130357 0.000003188 -0.000173587 13 6 -0.000139200 0.000080122 0.000085999 14 6 -0.000059238 -0.000097589 -0.000026492 15 1 0.000058526 0.000003238 0.000055350 16 1 0.000062460 -0.000016998 0.000030503 17 6 0.000041385 0.000091134 -0.000050073 18 1 -0.000001695 0.000033529 0.000054055 19 1 -0.000018256 0.000020180 0.000073150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724657 RMS 0.000210007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650465 RMS 0.000114028 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -9.29D-06 DEPred=-7.59D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 3.7253D+00 5.6050D-02 Trust test= 1.22D+00 RLast= 1.87D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00541 0.00922 0.01010 0.01509 0.01582 Eigenvalues --- 0.01958 0.02401 0.02604 0.02686 0.02737 Eigenvalues --- 0.03088 0.04087 0.04794 0.05789 0.07326 Eigenvalues --- 0.07953 0.08277 0.10233 0.11712 0.12702 Eigenvalues --- 0.13691 0.15423 0.15955 0.15986 0.16000 Eigenvalues --- 0.16003 0.16110 0.18223 0.20410 0.24872 Eigenvalues --- 0.24881 0.25425 0.26540 0.27725 0.28622 Eigenvalues --- 0.29593 0.30856 0.31403 0.31568 0.31645 Eigenvalues --- 0.35054 0.37211 0.37230 0.37234 0.37266 Eigenvalues --- 0.40074 0.40743 0.53558 0.58339 0.73329 Eigenvalues --- 1.01643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.68444878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39159 -0.27119 -0.27971 0.11019 0.04912 Iteration 1 RMS(Cart)= 0.00204630 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82033 0.00011 -0.00024 0.00089 0.00065 2.82098 R2 2.53722 0.00022 -0.00017 -0.00010 -0.00028 2.53694 R3 2.04674 0.00002 -0.00039 0.00019 -0.00021 2.04654 R4 2.08672 0.00002 -0.00023 0.00037 0.00015 2.08686 R5 3.55626 -0.00053 -0.00096 -0.00159 -0.00255 3.55372 R6 2.85233 0.00013 0.00012 0.00080 0.00092 2.85325 R7 2.86165 0.00003 -0.00034 0.00068 0.00034 2.86200 R8 2.09449 0.00003 -0.00011 0.00015 0.00004 2.09452 R9 2.72802 0.00027 0.00081 0.00039 0.00120 2.72922 R10 2.88540 0.00001 -0.00046 0.00033 -0.00013 2.88527 R11 2.03995 -0.00002 -0.00054 0.00010 -0.00043 2.03952 R12 3.21227 0.00065 0.00071 0.00134 0.00205 3.21432 R13 2.75063 0.00031 0.00026 0.00028 0.00054 2.75116 R14 2.80519 0.00012 -0.00042 0.00030 -0.00012 2.80507 R15 2.51948 0.00016 -0.00006 0.00018 0.00012 2.51960 R16 2.52330 0.00012 -0.00011 0.00020 0.00009 2.52339 R17 2.04068 0.00001 -0.00003 0.00002 -0.00001 2.04067 R18 2.04200 0.00004 -0.00002 0.00009 0.00007 2.04208 R19 2.04461 0.00004 -0.00001 0.00008 0.00007 2.04468 R20 2.04283 0.00002 0.00000 0.00003 0.00003 2.04286 A1 2.02696 0.00003 0.00016 -0.00016 0.00000 2.02697 A2 2.07250 -0.00016 -0.00093 -0.00043 -0.00135 2.07115 A3 2.18371 0.00014 0.00075 0.00059 0.00134 2.18505 A4 1.98902 0.00002 -0.00006 0.00005 -0.00001 1.98901 A5 1.83002 0.00006 -0.00074 0.00044 -0.00030 1.82972 A6 1.92319 -0.00003 0.00045 -0.00050 -0.00005 1.92314 A7 1.91970 -0.00005 0.00189 0.00018 0.00207 1.92177 A8 1.97501 -0.00003 -0.00167 -0.00055 -0.00222 1.97279 A9 1.81291 0.00003 0.00027 0.00052 0.00079 1.81370 A10 2.00259 -0.00001 0.00003 -0.00001 0.00003 2.00261 A11 1.86304 -0.00003 -0.00073 -0.00019 -0.00092 1.86212 A12 1.89669 0.00008 0.00105 0.00091 0.00196 1.89865 A13 1.80401 0.00000 0.00050 -0.00066 -0.00016 1.80385 A14 1.99485 0.00001 -0.00077 0.00046 -0.00030 1.99455 A15 1.89327 -0.00007 -0.00018 -0.00073 -0.00091 1.89237 A16 2.00638 -0.00002 -0.00018 0.00009 -0.00008 2.00629 A17 2.19774 0.00012 0.00061 0.00035 0.00098 2.19871 A18 2.07867 -0.00010 -0.00047 -0.00039 -0.00084 2.07782 A19 2.03589 -0.00019 -0.00048 -0.00050 -0.00097 2.03491 A20 1.69131 0.00009 0.00007 0.00024 0.00031 1.69162 A21 1.86861 -0.00008 -0.00021 0.00019 -0.00002 1.86858 A22 1.94069 0.00009 0.00029 0.00024 0.00052 1.94122 A23 1.96151 0.00001 -0.00011 -0.00008 -0.00019 1.96132 A24 2.13017 -0.00005 -0.00018 0.00001 -0.00017 2.13001 A25 2.19150 0.00004 0.00029 0.00007 0.00036 2.19185 A26 1.96067 0.00003 0.00017 -0.00005 0.00012 1.96078 A27 2.14053 -0.00008 -0.00030 -0.00013 -0.00043 2.14011 A28 2.18193 0.00005 0.00014 0.00016 0.00030 2.18223 A29 2.15655 0.00007 0.00030 0.00031 0.00061 2.15716 A30 2.15389 0.00002 0.00006 0.00003 0.00009 2.15398 A31 1.97262 -0.00009 -0.00034 -0.00038 -0.00072 1.97190 A32 2.15325 0.00002 0.00008 0.00009 0.00017 2.15343 A33 2.15608 0.00005 0.00022 0.00020 0.00042 2.15649 A34 1.97378 -0.00007 -0.00031 -0.00026 -0.00057 1.97320 D1 3.12749 -0.00010 -0.00321 -0.00022 -0.00344 3.12406 D2 -1.05563 -0.00010 -0.00141 0.00033 -0.00108 -1.05671 D3 0.88538 -0.00005 -0.00128 0.00093 -0.00035 0.88503 D4 -0.00948 -0.00003 -0.00351 0.00047 -0.00303 -0.01252 D5 2.09059 -0.00003 -0.00171 0.00102 -0.00068 2.08991 D6 -2.25159 0.00002 -0.00157 0.00162 0.00005 -2.25154 D7 0.03602 -0.00003 0.00085 -0.00080 0.00005 0.03607 D8 -3.13659 0.00005 0.00086 0.00114 0.00200 -3.13459 D9 -3.11052 -0.00010 0.00115 -0.00154 -0.00038 -3.11091 D10 0.00005 -0.00002 0.00115 0.00040 0.00156 0.00161 D11 0.93441 0.00001 0.00033 -0.00007 0.00026 0.93467 D12 2.93656 0.00012 0.00061 0.00034 0.00094 2.93750 D13 3.07992 0.00005 0.00086 0.00036 0.00122 3.08113 D14 -1.20112 0.00016 0.00113 0.00077 0.00190 -1.19922 D15 -1.08453 0.00000 0.00001 0.00010 0.00011 -1.08442 D16 0.91761 0.00012 0.00029 0.00050 0.00080 0.91841 D17 -0.86988 0.00000 -0.00009 -0.00199 -0.00208 -0.87196 D18 2.28271 0.00001 -0.00051 -0.00083 -0.00133 2.28137 D19 -3.11962 0.00003 0.00097 -0.00119 -0.00022 -3.11984 D20 0.03297 0.00003 0.00056 -0.00002 0.00053 0.03350 D21 1.08223 0.00008 -0.00061 -0.00144 -0.00205 1.08017 D22 -2.04837 0.00008 -0.00103 -0.00027 -0.00130 -2.04967 D23 3.09721 -0.00001 0.00024 -0.00043 -0.00018 3.09702 D24 -0.01564 -0.00009 0.00022 -0.00224 -0.00202 -0.01766 D25 1.11013 0.00001 0.00008 0.00051 0.00059 1.11072 D26 -2.00272 -0.00007 0.00006 -0.00130 -0.00125 -2.00396 D27 -0.92856 0.00006 0.00014 0.00100 0.00114 -0.92742 D28 2.24178 -0.00002 0.00012 -0.00081 -0.00069 2.24109 D29 -1.04654 -0.00001 -0.00072 -0.00014 -0.00086 -1.04740 D30 3.11824 0.00001 -0.00067 0.00029 -0.00039 3.11785 D31 0.99442 0.00003 0.00003 0.00046 0.00049 0.99491 D32 0.88306 -0.00008 -0.00139 -0.00208 -0.00348 0.87958 D33 -2.26087 -0.00003 -0.00180 -0.00165 -0.00345 -2.26433 D34 -3.13842 -0.00001 -0.00105 -0.00093 -0.00198 -3.14041 D35 0.00083 0.00004 -0.00146 -0.00049 -0.00196 -0.00113 D36 -1.13617 -0.00005 -0.00099 -0.00195 -0.00295 -1.13912 D37 2.00308 0.00000 -0.00141 -0.00152 -0.00293 2.00015 D38 0.06661 0.00000 0.00035 0.00011 0.00046 0.06708 D39 -1.87671 0.00002 0.00048 -0.00028 0.00020 -1.87651 D40 -0.00646 0.00008 0.00137 0.00260 0.00396 -0.00250 D41 3.12383 0.00008 0.00179 0.00139 0.00318 3.12701 D42 3.13757 0.00003 0.00180 0.00214 0.00394 3.14150 D43 -0.01533 0.00002 0.00222 0.00094 0.00316 -0.01217 D44 -3.13737 -0.00004 0.00080 -0.00111 -0.00031 -3.13768 D45 -0.01008 0.00001 0.00001 0.00144 0.00145 -0.00862 D46 0.00157 0.00001 0.00033 -0.00062 -0.00028 0.00128 D47 3.12886 0.00007 -0.00046 0.00194 0.00148 3.13033 D48 -0.00301 0.00002 -0.00001 0.00078 0.00078 -0.00223 D49 3.12042 -0.00003 0.00110 -0.00228 -0.00118 3.11923 D50 -3.13219 0.00002 -0.00048 0.00210 0.00163 -3.13056 D51 -0.00876 -0.00002 0.00063 -0.00096 -0.00033 -0.00909 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.007803 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-3.540643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911189 -0.679521 -0.242495 2 6 0 -1.444788 -0.853781 -0.023982 3 6 0 -2.294612 1.644853 -0.073417 4 6 0 -3.362537 0.584820 -0.245427 5 1 0 -3.524442 -1.561519 -0.379776 6 1 0 -4.388207 0.891573 -0.382246 7 1 0 -2.664994 2.688437 -0.120789 8 1 0 -1.115418 -1.907759 -0.010886 9 8 0 -1.424485 1.547284 -1.221978 10 8 0 0.785594 0.163445 -1.143441 11 16 0 -0.633073 0.059566 -1.453447 12 6 0 -1.480261 1.323882 1.177576 13 6 0 -1.004565 -0.082076 1.196836 14 6 0 -0.259219 -0.625954 2.162102 15 1 0 0.082599 -1.650204 2.147655 16 1 0 0.079687 -0.080283 3.031081 17 6 0 -1.244325 2.235760 2.121259 18 1 0 -0.667595 2.033115 3.014030 19 1 0 -1.599124 3.255567 2.068832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492798 0.000000 3 C 2.410699 2.639662 0.000000 4 C 1.342491 2.407566 1.514503 0.000000 5 H 1.082981 2.225409 3.447776 2.156626 0.000000 6 H 2.160891 3.440687 2.246319 1.079267 2.600722 7 H 3.379136 3.747744 1.108375 2.219753 4.343714 8 H 2.187923 1.104321 3.743723 3.364150 2.461577 9 O 2.851024 2.683416 1.444241 2.374033 3.844969 10 O 3.897242 2.694910 3.581506 4.265088 4.704795 11 S 2.683741 1.880546 2.679240 3.030706 3.484351 12 C 2.842143 2.487412 1.526819 2.472673 3.863879 13 C 2.462484 1.509875 2.502009 2.843396 3.320277 14 C 3.580209 2.497287 3.781129 4.110079 4.242417 15 H 3.951938 2.771860 4.630518 4.753014 4.405283 16 H 4.474452 3.500819 4.272153 4.798621 5.178586 17 C 4.106657 3.766631 2.503773 3.579612 5.086594 18 H 4.795525 4.262360 3.511447 4.470383 5.709719 19 H 4.748543 4.614156 2.768995 3.949469 5.736449 6 7 8 9 10 6 H 0.000000 7 H 2.503307 0.000000 8 H 4.322652 4.851627 0.000000 9 O 3.149406 2.013383 3.674179 0.000000 10 O 5.279944 4.396358 3.030909 2.608760 0.000000 11 S 3.992586 3.579895 2.486766 1.700946 1.455854 12 C 3.328076 2.225164 3.462521 2.410577 3.444972 13 C 3.858824 3.488395 2.191803 2.946491 2.956662 14 C 5.081844 4.688767 2.664203 4.187220 3.555475 15 H 5.731417 5.614171 2.482112 4.883612 3.822937 16 H 5.705907 5.013318 3.744530 4.795833 4.240795 17 C 4.237732 2.692581 4.661696 3.418141 4.367302 18 H 5.165343 3.774406 4.988101 4.330436 4.784558 19 H 4.401731 2.500431 5.587409 3.711894 5.056362 11 12 13 14 15 11 S 0.000000 12 C 3.039491 0.000000 13 C 2.679938 1.484377 0.000000 14 C 3.698905 2.502418 1.335321 0.000000 15 H 4.050116 3.496966 2.131903 1.079878 0.000000 16 H 4.542969 2.800106 2.130741 1.080620 1.801417 17 C 4.229417 1.333314 2.506872 3.026799 4.106354 18 H 4.884100 2.129789 2.808874 2.821915 3.857491 19 H 4.853259 2.130698 3.500534 4.107341 5.186617 16 17 18 19 16 H 0.000000 17 C 2.818659 0.000000 18 H 2.241689 1.081999 0.000000 19 H 3.856452 1.081035 1.804310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352687 -0.988676 1.702947 2 6 0 0.456837 0.400474 1.166421 3 6 0 -0.454382 -1.404786 -0.530203 4 6 0 -0.132589 -1.913561 0.859515 5 1 0 0.662085 -1.175918 2.723761 6 1 0 -0.280405 -2.959241 1.082047 7 1 0 -0.812747 -2.180085 -1.236589 8 1 0 0.843447 1.134832 1.894965 9 8 0 0.794459 -0.973655 -1.113602 10 8 0 1.549011 1.522102 -1.027126 11 16 0 1.628500 0.264378 -0.298208 12 6 0 -1.374434 -0.192346 -0.409087 13 6 0 -0.854167 0.818720 0.545083 14 6 0 -1.447822 1.980288 0.830415 15 1 0 -1.043124 2.704129 1.522088 16 1 0 -2.375446 2.301294 0.378521 17 6 0 -2.508143 -0.092511 -1.103683 18 1 0 -3.174078 0.757695 -1.037340 19 1 0 -2.851414 -0.845940 -1.798770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564056 1.1211966 0.9697943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8530798915 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000418 -0.000862 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323565870421E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9991 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 0.000132083 -0.000214298 -0.000082501 2 6 0.000105782 0.000206761 -0.000125508 3 6 -0.000087796 -0.000029457 0.000050602 4 6 0.000079243 0.000219912 0.000084273 5 1 -0.000019346 -0.000067865 0.000024912 6 1 -0.000085874 0.000059523 0.000037029 7 1 -0.000016921 -0.000011006 -0.000070715 8 1 0.000064187 0.000000039 -0.000039721 9 8 -0.000073924 0.000343504 0.000092986 10 8 0.000088580 -0.000107817 -0.000016046 11 16 -0.000056769 -0.000375858 0.000184063 12 6 -0.000072010 -0.000048956 -0.000106477 13 6 -0.000057236 0.000016448 -0.000036359 14 6 0.000016844 0.000011712 -0.000091824 15 1 -0.000020499 -0.000014557 0.000035816 16 1 -0.000001337 -0.000006019 0.000036436 17 6 -0.000045600 -0.000011122 0.000012447 18 1 0.000035339 0.000014564 0.000008163 19 1 0.000015255 0.000014491 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375858 RMS 0.000103636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352041 RMS 0.000061855 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.47D-06 DEPred=-3.54D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 3.7253D+00 4.2993D-02 Trust test= 1.26D+00 RLast= 1.43D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00507 0.00925 0.01018 0.01533 0.01634 Eigenvalues --- 0.01859 0.02394 0.02613 0.02673 0.02740 Eigenvalues --- 0.03175 0.03993 0.04833 0.05928 0.07754 Eigenvalues --- 0.07944 0.08407 0.10223 0.11643 0.12669 Eigenvalues --- 0.13743 0.14620 0.15898 0.15966 0.16001 Eigenvalues --- 0.16002 0.16048 0.18032 0.20328 0.23507 Eigenvalues --- 0.24890 0.25207 0.26387 0.27950 0.28401 Eigenvalues --- 0.29487 0.31130 0.31442 0.31579 0.31953 Eigenvalues --- 0.33882 0.36825 0.37229 0.37235 0.37242 Eigenvalues --- 0.38556 0.41007 0.53621 0.58812 0.70300 Eigenvalues --- 1.01309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.02103076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15560 -0.04573 -0.13838 -0.02963 0.05815 Iteration 1 RMS(Cart)= 0.00145220 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82098 -0.00004 0.00012 -0.00016 -0.00004 2.82094 R2 2.53694 0.00024 0.00007 0.00015 0.00022 2.53716 R3 2.04654 0.00006 -0.00005 0.00011 0.00006 2.04660 R4 2.08686 0.00002 0.00001 0.00008 0.00009 2.08696 R5 3.55372 -0.00028 -0.00030 -0.00113 -0.00143 3.55229 R6 2.85325 -0.00007 0.00016 -0.00010 0.00005 2.85330 R7 2.86200 -0.00010 -0.00007 -0.00016 -0.00023 2.86177 R8 2.09452 0.00000 0.00004 -0.00006 -0.00002 2.09450 R9 2.72922 0.00000 0.00060 -0.00023 0.00037 2.72959 R10 2.88527 -0.00008 -0.00013 -0.00027 -0.00040 2.88486 R11 2.03952 0.00009 -0.00014 0.00024 0.00010 2.03961 R12 3.21432 0.00035 0.00008 0.00089 0.00097 3.21530 R13 2.75116 0.00008 0.00013 0.00009 0.00022 2.75138 R14 2.80507 0.00001 -0.00014 0.00005 -0.00009 2.80498 R15 2.51960 0.00003 -0.00006 0.00010 0.00005 2.51964 R16 2.52339 -0.00001 -0.00001 -0.00006 -0.00007 2.52332 R17 2.04067 0.00001 0.00000 0.00000 0.00000 2.04068 R18 2.04208 0.00003 0.00002 0.00006 0.00008 2.04215 R19 2.04468 0.00002 0.00001 0.00006 0.00007 2.04475 R20 2.04286 0.00001 0.00000 0.00002 0.00002 2.04288 A1 2.02697 -0.00002 -0.00002 -0.00016 -0.00018 2.02679 A2 2.07115 -0.00002 -0.00044 -0.00002 -0.00046 2.07069 A3 2.18505 0.00004 0.00046 0.00017 0.00063 2.18569 A4 1.98901 0.00000 0.00014 -0.00003 0.00011 1.98912 A5 1.82972 0.00008 -0.00012 0.00022 0.00010 1.82983 A6 1.92314 -0.00005 0.00005 -0.00029 -0.00025 1.92289 A7 1.92177 -0.00007 0.00050 -0.00043 0.00008 1.92185 A8 1.97279 0.00004 -0.00063 0.00016 -0.00047 1.97233 A9 1.81370 0.00001 0.00011 0.00040 0.00051 1.81421 A10 2.00261 -0.00001 -0.00008 -0.00004 -0.00012 2.00249 A11 1.86212 0.00006 -0.00020 0.00052 0.00033 1.86245 A12 1.89865 -0.00004 0.00049 -0.00030 0.00019 1.89884 A13 1.80385 -0.00001 0.00005 -0.00042 -0.00038 1.80347 A14 1.99455 0.00005 -0.00004 0.00053 0.00049 1.99504 A15 1.89237 -0.00005 -0.00029 -0.00030 -0.00059 1.89178 A16 2.00629 0.00000 -0.00003 0.00012 0.00009 2.00639 A17 2.19871 0.00004 0.00039 0.00004 0.00043 2.19915 A18 2.07782 -0.00004 -0.00033 -0.00018 -0.00050 2.07732 A19 2.03491 -0.00007 -0.00009 -0.00014 -0.00023 2.03468 A20 1.69162 0.00002 0.00003 -0.00001 0.00001 1.69163 A21 1.86858 -0.00005 -0.00019 -0.00004 -0.00023 1.86835 A22 1.94122 0.00007 0.00071 0.00007 0.00079 1.94201 A23 1.96132 0.00004 -0.00007 -0.00001 -0.00008 1.96124 A24 2.13001 -0.00002 -0.00003 0.00003 -0.00001 2.13000 A25 2.19185 -0.00003 0.00010 -0.00002 0.00009 2.19194 A26 1.96078 0.00003 0.00010 0.00004 0.00014 1.96092 A27 2.14011 -0.00003 -0.00013 -0.00012 -0.00024 2.13986 A28 2.18223 0.00000 0.00003 0.00008 0.00011 2.18234 A29 2.15716 0.00002 0.00018 0.00010 0.00027 2.15743 A30 2.15398 0.00001 0.00004 0.00004 0.00008 2.15405 A31 1.97190 -0.00002 -0.00021 -0.00011 -0.00033 1.97157 A32 2.15343 0.00001 0.00004 0.00005 0.00008 2.15351 A33 2.15649 0.00001 0.00012 0.00003 0.00015 2.15664 A34 1.97320 -0.00002 -0.00016 -0.00009 -0.00025 1.97296 D1 3.12406 0.00000 -0.00077 -0.00034 -0.00111 3.12295 D2 -1.05671 -0.00003 -0.00015 -0.00073 -0.00088 -1.05759 D3 0.88503 -0.00001 -0.00006 -0.00029 -0.00035 0.88469 D4 -0.01252 0.00003 -0.00065 0.00065 0.00000 -0.01252 D5 2.08991 -0.00001 -0.00003 0.00026 0.00022 2.09013 D6 -2.25154 0.00002 0.00006 0.00070 0.00076 -2.25078 D7 0.03607 0.00001 -0.00026 0.00093 0.00067 0.03675 D8 -3.13459 0.00001 0.00147 0.00013 0.00160 -3.13299 D9 -3.11091 -0.00001 -0.00039 -0.00013 -0.00051 -3.11142 D10 0.00161 -0.00001 0.00134 -0.00092 0.00042 0.00203 D11 0.93467 0.00001 0.00032 0.00026 0.00058 0.93525 D12 2.93750 0.00007 0.00105 0.00033 0.00138 2.93888 D13 3.08113 0.00001 0.00069 0.00013 0.00082 3.08195 D14 -1.19922 0.00008 0.00142 0.00020 0.00161 -1.19761 D15 -1.08442 0.00003 0.00027 0.00034 0.00060 -1.08382 D16 0.91841 0.00009 0.00100 0.00040 0.00140 0.91981 D17 -0.87196 -0.00003 -0.00010 -0.00083 -0.00093 -0.87289 D18 2.28137 -0.00003 -0.00028 -0.00142 -0.00171 2.27967 D19 -3.11984 -0.00001 0.00018 -0.00068 -0.00050 -3.12033 D20 0.03350 -0.00002 0.00000 -0.00127 -0.00127 0.03223 D21 1.08017 0.00004 -0.00016 -0.00050 -0.00066 1.07951 D22 -2.04967 0.00004 -0.00035 -0.00109 -0.00144 -2.05111 D23 3.09702 -0.00003 0.00009 -0.00121 -0.00112 3.09591 D24 -0.01766 -0.00003 -0.00152 -0.00047 -0.00199 -0.01965 D25 1.11072 -0.00005 0.00020 -0.00100 -0.00080 1.10992 D26 -2.00396 -0.00005 -0.00141 -0.00027 -0.00168 -2.00564 D27 -0.92742 -0.00001 0.00039 -0.00077 -0.00038 -0.92780 D28 2.24109 0.00000 -0.00122 -0.00004 -0.00126 2.23983 D29 -1.04740 0.00004 0.00010 0.00062 0.00072 -1.04667 D30 3.11785 0.00003 0.00026 0.00064 0.00090 3.11875 D31 0.99491 0.00000 0.00042 0.00040 0.00082 0.99573 D32 0.87958 0.00002 -0.00048 -0.00035 -0.00083 0.87875 D33 -2.26433 0.00001 -0.00079 -0.00098 -0.00177 -2.26610 D34 -3.14041 0.00001 -0.00021 -0.00023 -0.00043 -3.14084 D35 -0.00113 0.00000 -0.00051 -0.00087 -0.00137 -0.00251 D36 -1.13912 0.00000 -0.00036 -0.00064 -0.00100 -1.14012 D37 2.00015 -0.00001 -0.00066 -0.00128 -0.00194 1.99821 D38 0.06708 -0.00003 -0.00031 -0.00032 -0.00063 0.06644 D39 -1.87651 0.00000 -0.00031 -0.00029 -0.00061 -1.87712 D40 -0.00250 0.00001 0.00043 0.00091 0.00134 -0.00116 D41 3.12701 0.00002 0.00061 0.00152 0.00213 3.12914 D42 3.14150 0.00002 0.00074 0.00158 0.00232 -3.13936 D43 -0.01217 0.00002 0.00093 0.00219 0.00312 -0.00905 D44 -3.13768 0.00003 0.00057 0.00090 0.00147 -3.13620 D45 -0.00862 -0.00001 0.00018 0.00019 0.00038 -0.00825 D46 0.00128 0.00002 0.00023 0.00018 0.00040 0.00168 D47 3.13033 -0.00002 -0.00016 -0.00053 -0.00069 3.12964 D48 -0.00223 -0.00003 0.00010 -0.00068 -0.00058 -0.00282 D49 3.11923 0.00002 0.00014 0.00094 0.00107 3.12031 D50 -3.13056 -0.00003 -0.00011 -0.00135 -0.00146 -3.13202 D51 -0.00909 0.00002 -0.00007 0.00027 0.00020 -0.00889 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005431 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.101950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910471 -0.679958 -0.243280 2 6 0 -1.443975 -0.853258 -0.024800 3 6 0 -2.295456 1.644794 -0.072819 4 6 0 -3.362639 0.584215 -0.245015 5 1 0 -3.522783 -1.562677 -0.380377 6 1 0 -4.388612 0.890859 -0.380201 7 1 0 -2.666554 2.688105 -0.120346 8 1 0 -1.113807 -1.907034 -0.011553 9 8 0 -1.424873 1.548306 -1.221370 10 8 0 0.785925 0.163232 -1.143999 11 16 0 -0.633031 0.060337 -1.453550 12 6 0 -1.480495 1.324052 1.177575 13 6 0 -1.004734 -0.081838 1.196587 14 6 0 -0.260759 -0.626418 2.162465 15 1 0 0.080149 -1.650980 2.148613 16 1 0 0.076813 -0.081493 3.032483 17 6 0 -1.243224 2.236350 2.120552 18 1 0 -0.664842 2.034292 3.012433 19 1 0 -1.597588 3.256319 2.068085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492775 0.000000 3 C 2.410761 2.639619 0.000000 4 C 1.342606 2.407508 1.514384 0.000000 5 H 1.083012 2.225119 3.448013 2.157108 0.000000 6 H 2.161276 3.440805 2.245930 1.079317 2.601826 7 H 3.379120 3.747676 1.108364 2.219556 4.343948 8 H 2.188016 1.104369 3.743732 3.364235 2.461256 9 O 2.851108 2.683217 1.444435 2.374379 3.845349 10 O 3.896871 2.694126 3.582926 4.265675 4.703918 11 S 2.683192 1.879791 2.679660 3.030802 3.483754 12 C 2.842484 2.487513 1.526605 2.472567 3.864112 13 C 2.462275 1.509903 2.501722 2.842808 3.319679 14 C 3.579308 2.497115 3.780858 4.108923 4.240687 15 H 3.950677 2.771829 4.630376 4.751667 4.402807 16 H 4.473550 3.500771 4.272075 4.797394 5.176738 17 C 4.107586 3.766764 2.503598 3.580136 5.087596 18 H 4.796839 4.262602 3.511323 4.471219 5.711145 19 H 4.749773 4.614367 2.769025 3.950440 5.737949 6 7 8 9 10 6 H 0.000000 7 H 2.502618 0.000000 8 H 4.323015 4.851615 0.000000 9 O 3.150166 2.013248 3.674207 0.000000 10 O 5.280972 4.398006 3.029426 2.609989 0.000000 11 S 3.993273 3.580197 2.486172 1.701462 1.455969 12 C 3.327381 2.225303 3.462428 2.410045 3.445847 13 C 3.857853 3.488344 2.191539 2.946252 2.957171 14 C 5.080005 4.688831 2.663461 4.187472 3.556936 15 H 5.729369 5.614287 2.481413 4.884394 3.825020 16 H 5.703674 5.013688 3.743839 4.796516 4.243316 17 C 4.237638 2.692875 4.661572 3.416846 4.367213 18 H 5.165643 3.774736 4.987997 4.328847 4.783462 19 H 4.402195 2.500957 5.587410 3.710478 5.056263 11 12 13 14 15 11 S 0.000000 12 C 3.039405 0.000000 13 C 2.679851 1.484330 0.000000 14 C 3.699429 2.502418 1.335285 0.000000 15 H 4.051272 3.497048 2.132025 1.079879 0.000000 16 H 4.544060 2.800259 2.130788 1.080662 1.801257 17 C 4.228660 1.333337 2.506907 3.026951 4.106512 18 H 4.882879 2.129890 2.809062 2.822251 3.857775 19 H 4.852481 2.130815 3.500610 4.107513 5.186798 16 17 18 19 16 H 0.000000 17 C 2.818956 0.000000 18 H 2.242097 1.082038 0.000000 19 H 3.856769 1.081047 1.804206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353188 -0.987550 1.703335 2 6 0 0.457628 0.401038 1.165477 3 6 0 -0.455565 -1.405190 -0.528987 4 6 0 -0.133578 -1.912802 0.860981 5 1 0 0.662672 -1.173393 2.724412 6 1 0 -0.283335 -2.958061 1.084434 7 1 0 -0.814062 -2.181136 -1.234578 8 1 0 0.844395 1.136140 1.893260 9 8 0 0.793194 -0.974797 -1.113586 10 8 0 1.550283 1.521490 -1.027468 11 16 0 1.628461 0.263458 -0.298708 12 6 0 -1.374583 -0.192126 -0.408968 13 6 0 -0.853782 0.819023 0.544751 14 6 0 -1.447597 1.980231 0.831043 15 1 0 -1.043282 2.703698 1.523332 16 1 0 -2.376023 2.300932 0.380481 17 6 0 -2.507458 -0.091364 -1.104834 18 1 0 -3.172160 0.759997 -1.040324 19 1 0 -2.850907 -0.844613 -1.800047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3563514 1.1210173 0.9699096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8503689949 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000028 0.000211 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) = -0.323579737450E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9991 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 0.000021468 -0.000100230 -0.000003677 2 6 0.000083148 0.000133634 -0.000041450 3 6 0.000008520 0.000006211 -0.000141357 4 6 0.000049000 0.000049551 0.000081627 5 1 -0.000050557 -0.000006461 -0.000002269 6 1 -0.000069987 -0.000001275 -0.000005878 7 1 -0.000017704 0.000001786 -0.000034258 8 1 0.000046936 -0.000018890 -0.000057823 9 8 -0.000046196 0.000182915 0.000135039 10 8 -0.000017666 -0.000053907 -0.000035738 11 16 0.000033667 -0.000177874 0.000073710 12 6 0.000006136 0.000011922 -0.000011683 13 6 -0.000062310 -0.000005564 0.000005941 14 6 -0.000023166 -0.000011147 0.000035632 15 1 0.000010068 -0.000000966 -0.000008974 16 1 0.000017685 0.000009367 0.000001305 17 6 0.000024878 -0.000009464 0.000006042 18 1 -0.000000958 -0.000005643 0.000005740 19 1 -0.000012962 -0.000003964 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182915 RMS 0.000057409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174092 RMS 0.000030523 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.39D-06 DEPred=-1.10D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-03 DXNew= 3.7253D+00 2.7037D-02 Trust test= 1.26D+00 RLast= 9.01D-03 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00512 0.00921 0.01033 0.01382 0.01572 Eigenvalues --- 0.01783 0.02327 0.02609 0.02673 0.02760 Eigenvalues --- 0.03379 0.04026 0.04878 0.05966 0.07850 Eigenvalues --- 0.08105 0.08584 0.10443 0.11633 0.12654 Eigenvalues --- 0.13532 0.14488 0.15953 0.15977 0.16001 Eigenvalues --- 0.16005 0.16137 0.17953 0.20085 0.21488 Eigenvalues --- 0.24985 0.25166 0.26157 0.27966 0.28061 Eigenvalues --- 0.29463 0.31047 0.31399 0.31592 0.31805 Eigenvalues --- 0.33011 0.36966 0.37229 0.37235 0.37249 Eigenvalues --- 0.38661 0.41049 0.53821 0.58320 0.69181 Eigenvalues --- 1.01935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.40203418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36633 -0.27930 -0.21293 0.10373 0.02217 Iteration 1 RMS(Cart)= 0.00067535 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82094 0.00004 -0.00001 0.00008 0.00007 2.82100 R2 2.53716 0.00006 0.00014 0.00000 0.00013 2.53729 R3 2.04660 0.00003 0.00009 -0.00001 0.00009 2.04668 R4 2.08696 0.00003 0.00006 0.00011 0.00017 2.08712 R5 3.55229 -0.00011 -0.00028 -0.00061 -0.00089 3.55140 R6 2.85330 0.00000 0.00003 0.00005 0.00008 2.85338 R7 2.86177 0.00000 -0.00001 0.00000 -0.00001 2.86176 R8 2.09450 0.00001 0.00002 0.00002 0.00004 2.09454 R9 2.72959 -0.00007 0.00016 -0.00015 0.00001 2.72960 R10 2.88486 0.00002 -0.00013 0.00011 -0.00002 2.88484 R11 2.03961 0.00007 0.00012 0.00008 0.00020 2.03981 R12 3.21530 0.00017 0.00012 0.00035 0.00046 3.21576 R13 2.75138 -0.00003 0.00005 0.00002 0.00007 2.75145 R14 2.80498 0.00001 0.00007 -0.00006 0.00001 2.80499 R15 2.51964 0.00000 0.00007 -0.00009 -0.00002 2.51962 R16 2.52332 0.00002 0.00003 -0.00002 0.00001 2.52333 R17 2.04068 0.00000 0.00001 0.00000 0.00001 2.04069 R18 2.04215 0.00001 0.00004 0.00001 0.00005 2.04221 R19 2.04475 0.00001 0.00004 -0.00001 0.00003 2.04479 R20 2.04288 0.00000 0.00002 -0.00001 0.00000 2.04289 A1 2.02679 -0.00001 -0.00013 -0.00012 -0.00025 2.02654 A2 2.07069 0.00004 -0.00013 0.00030 0.00018 2.07087 A3 2.18569 -0.00003 0.00025 -0.00018 0.00007 2.18576 A4 1.98912 0.00000 0.00016 -0.00007 0.00009 1.98922 A5 1.82983 0.00004 0.00005 0.00021 0.00025 1.83008 A6 1.92289 -0.00003 -0.00011 -0.00033 -0.00045 1.92245 A7 1.92185 -0.00005 -0.00030 -0.00024 -0.00054 1.92131 A8 1.97233 0.00003 0.00003 0.00003 0.00006 1.97239 A9 1.81421 0.00001 0.00017 0.00046 0.00063 1.81484 A10 2.00249 0.00000 -0.00004 -0.00016 -0.00020 2.00229 A11 1.86245 0.00004 0.00036 0.00020 0.00056 1.86301 A12 1.89884 -0.00004 -0.00003 -0.00018 -0.00022 1.89862 A13 1.80347 -0.00001 -0.00033 0.00018 -0.00015 1.80332 A14 1.99504 0.00003 0.00041 0.00002 0.00043 1.99547 A15 1.89178 -0.00002 -0.00041 -0.00001 -0.00041 1.89136 A16 2.00639 0.00001 0.00009 0.00006 0.00016 2.00655 A17 2.19915 -0.00003 0.00016 -0.00022 -0.00007 2.19908 A18 2.07732 0.00002 -0.00023 0.00016 -0.00008 2.07724 A19 2.03468 -0.00001 0.00002 -0.00007 -0.00005 2.03463 A20 1.69163 0.00000 0.00000 0.00000 0.00001 1.69164 A21 1.86835 -0.00001 -0.00017 0.00009 -0.00008 1.86827 A22 1.94201 0.00003 0.00065 0.00001 0.00066 1.94266 A23 1.96124 0.00002 -0.00007 0.00001 -0.00006 1.96118 A24 2.13000 0.00002 0.00003 0.00011 0.00014 2.13014 A25 2.19194 -0.00003 0.00004 -0.00012 -0.00008 2.19186 A26 1.96092 0.00000 0.00008 -0.00006 0.00002 1.96094 A27 2.13986 0.00001 -0.00009 0.00006 -0.00003 2.13983 A28 2.18234 -0.00001 0.00001 0.00000 0.00001 2.18236 A29 2.15743 -0.00001 0.00010 -0.00005 0.00005 2.15748 A30 2.15405 0.00000 0.00005 -0.00002 0.00003 2.15408 A31 1.97157 0.00000 -0.00015 0.00006 -0.00008 1.97149 A32 2.15351 0.00000 0.00004 -0.00002 0.00002 2.15353 A33 2.15664 -0.00001 0.00007 -0.00009 -0.00002 2.15663 A34 1.97296 0.00001 -0.00011 0.00011 0.00000 1.97296 D1 3.12295 0.00003 -0.00023 0.00045 0.00022 3.12317 D2 -1.05759 0.00000 -0.00047 0.00026 -0.00022 -1.05780 D3 0.88469 0.00002 -0.00030 0.00075 0.00044 0.88513 D4 -0.01252 0.00002 0.00047 0.00042 0.00090 -0.01162 D5 2.09013 -0.00001 0.00023 0.00023 0.00046 2.09059 D6 -2.25078 0.00001 0.00040 0.00072 0.00112 -2.24967 D7 0.03675 0.00001 0.00061 -0.00054 0.00007 0.03682 D8 -3.13299 -0.00001 0.00129 -0.00056 0.00073 -3.13226 D9 -3.11142 0.00002 -0.00014 -0.00051 -0.00065 -3.11208 D10 0.00203 0.00000 0.00053 -0.00053 0.00000 0.00203 D11 0.93525 0.00000 0.00032 0.00037 0.00069 0.93595 D12 2.93888 0.00004 0.00098 0.00040 0.00138 2.94026 D13 3.08195 0.00000 0.00038 0.00028 0.00066 3.08261 D14 -1.19761 0.00003 0.00104 0.00032 0.00135 -1.19626 D15 -1.08382 0.00002 0.00036 0.00046 0.00082 -1.08299 D16 0.91981 0.00005 0.00102 0.00050 0.00151 0.92132 D17 -0.87289 -0.00003 -0.00053 -0.00047 -0.00100 -0.87389 D18 2.27967 -0.00002 -0.00048 -0.00059 -0.00107 2.27860 D19 -3.12033 -0.00002 -0.00067 -0.00012 -0.00080 -3.12113 D20 0.03223 -0.00001 -0.00063 -0.00025 -0.00087 0.03136 D21 1.07951 0.00001 -0.00044 -0.00014 -0.00058 1.07894 D22 -2.05111 0.00002 -0.00039 -0.00026 -0.00065 -2.05176 D23 3.09591 -0.00002 -0.00092 0.00040 -0.00052 3.09539 D24 -0.01965 0.00000 -0.00155 0.00043 -0.00112 -0.02077 D25 1.10992 -0.00004 -0.00073 0.00014 -0.00058 1.10934 D26 -2.00564 -0.00002 -0.00136 0.00017 -0.00119 -2.00683 D27 -0.92780 -0.00002 -0.00042 0.00014 -0.00028 -0.92808 D28 2.23983 0.00000 -0.00105 0.00017 -0.00089 2.23894 D29 -1.04667 0.00004 0.00059 0.00059 0.00117 -1.04550 D30 3.11875 0.00003 0.00064 0.00058 0.00122 3.11997 D31 0.99573 0.00001 0.00054 0.00047 0.00101 0.99673 D32 0.87875 0.00002 -0.00040 0.00011 -0.00028 0.87847 D33 -2.26610 0.00002 -0.00043 0.00023 -0.00019 -2.26629 D34 -3.14084 0.00000 -0.00015 -0.00025 -0.00040 -3.14124 D35 -0.00251 0.00000 -0.00018 -0.00013 -0.00030 -0.00281 D36 -1.14012 0.00000 -0.00058 -0.00003 -0.00061 -1.14073 D37 1.99821 0.00000 -0.00061 0.00010 -0.00052 1.99769 D38 0.06644 -0.00003 -0.00042 -0.00065 -0.00107 0.06537 D39 -1.87712 -0.00002 -0.00042 -0.00076 -0.00117 -1.87829 D40 -0.00116 0.00001 0.00071 0.00008 0.00079 -0.00038 D41 3.12914 0.00000 0.00066 0.00021 0.00086 3.13001 D42 -3.13936 0.00001 0.00074 -0.00005 0.00069 -3.13867 D43 -0.00905 0.00000 0.00069 0.00008 0.00077 -0.00829 D44 -3.13620 0.00000 0.00015 -0.00007 0.00008 -3.13612 D45 -0.00825 0.00001 0.00023 0.00011 0.00034 -0.00791 D46 0.00168 0.00000 0.00012 0.00006 0.00018 0.00187 D47 3.12964 0.00001 0.00020 0.00025 0.00045 3.13009 D48 -0.00282 0.00000 -0.00029 0.00058 0.00028 -0.00254 D49 3.12031 -0.00002 -0.00010 -0.00024 -0.00034 3.11996 D50 -3.13202 0.00002 -0.00024 0.00044 0.00020 -3.13182 D51 -0.00889 -0.00001 -0.00005 -0.00038 -0.00043 -0.00932 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-4.129496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910121 -0.680094 -0.243336 2 6 0 -1.443462 -0.852857 -0.025290 3 6 0 -2.295550 1.644954 -0.072847 4 6 0 -3.362483 0.584085 -0.244758 5 1 0 -3.522413 -1.562992 -0.379738 6 1 0 -4.388749 0.890537 -0.378984 7 1 0 -2.667104 2.688111 -0.120687 8 1 0 -1.112727 -1.906553 -0.012448 9 8 0 -1.424445 1.548910 -1.221045 10 8 0 0.786241 0.162023 -1.145249 11 16 0 -0.633058 0.060518 -1.453866 12 6 0 -1.480491 1.324286 1.177488 13 6 0 -1.004898 -0.081665 1.196537 14 6 0 -0.261651 -0.626546 2.162810 15 1 0 0.079319 -1.651093 2.148928 16 1 0 0.075725 -0.081759 3.033026 17 6 0 -1.243026 2.236511 2.120468 18 1 0 -0.664484 2.034401 3.012254 19 1 0 -1.597579 3.256428 2.068221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492809 0.000000 3 C 2.410935 2.639578 0.000000 4 C 1.342677 2.407407 1.514378 0.000000 5 H 1.083059 2.225301 3.448230 2.157252 0.000000 6 H 2.161394 3.440820 2.245962 1.079422 2.601988 7 H 3.379187 3.747646 1.108385 2.219430 4.344023 8 H 2.188180 1.104457 3.743784 3.364319 2.461610 9 O 2.851597 2.683035 1.444440 2.374872 3.846193 10 O 3.896883 2.693671 3.584211 4.266254 4.703847 11 S 2.683077 1.879318 2.679837 3.030812 3.483950 12 C 2.842556 2.487569 1.526594 2.472362 3.864036 13 C 2.461956 1.509946 2.501666 2.842316 3.319165 14 C 3.578659 2.497133 3.780823 4.108182 4.239581 15 H 3.950003 2.771871 4.630358 4.750974 4.401635 16 H 4.473011 3.500831 4.272111 4.796716 5.175674 17 C 4.107719 3.766782 2.503673 3.580070 5.087520 18 H 4.796899 4.262598 3.511396 4.471101 5.710920 19 H 4.749975 4.614408 2.769149 3.950465 5.737970 6 7 8 9 10 6 H 0.000000 7 H 2.502409 0.000000 8 H 4.323237 4.851673 0.000000 9 O 3.151130 2.013148 3.673976 0.000000 10 O 5.281895 4.399595 3.027924 2.610810 0.000000 11 S 3.993685 3.580356 2.485385 1.701707 1.456007 12 C 3.326967 2.225607 3.462588 2.409680 3.447323 13 C 3.857187 3.488505 2.191686 2.946098 2.958297 14 C 5.078897 4.689084 2.663549 4.187502 3.558535 15 H 5.728338 5.614506 2.481487 4.884469 3.826059 16 H 5.702517 5.014100 3.743955 4.796531 4.245262 17 C 4.237273 2.693458 4.661682 3.416346 4.368791 18 H 5.165179 3.775334 4.988072 4.328286 4.784897 19 H 4.401918 2.501637 5.587542 3.710103 5.058096 11 12 13 14 15 11 S 0.000000 12 C 3.039618 0.000000 13 C 2.680134 1.484335 0.000000 14 C 3.700047 2.502434 1.335288 0.000000 15 H 4.051817 3.497082 2.132060 1.079884 0.000000 16 H 4.544757 2.800320 2.130830 1.080690 1.801236 17 C 4.228814 1.333325 2.506849 3.026877 4.106442 18 H 4.882974 2.129906 2.808993 2.822139 3.857647 19 H 4.852756 2.130795 3.500567 4.107449 5.186739 16 17 18 19 16 H 0.000000 17 C 2.818908 0.000000 18 H 2.241980 1.082055 0.000000 19 H 3.856720 1.081050 1.804222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351929 -0.986764 1.703866 2 6 0 0.458020 0.401261 1.164783 3 6 0 -0.456908 -1.405164 -0.528472 4 6 0 -0.135824 -1.912019 0.861975 5 1 0 0.660431 -1.172123 2.725378 6 1 0 -0.287470 -2.956913 1.086368 7 1 0 -0.815697 -2.181517 -1.233499 8 1 0 0.845746 1.136659 1.891888 9 8 0 0.791992 -0.975816 -1.113549 10 8 0 1.553386 1.520009 -1.027120 11 16 0 1.628868 0.261636 -0.298589 12 6 0 -1.374793 -0.191170 -0.409327 13 6 0 -0.853320 0.819825 0.544195 14 6 0 -1.446529 1.981337 0.830528 15 1 0 -1.041671 2.704783 1.522530 16 1 0 -2.374733 2.302639 0.379868 17 6 0 -2.507367 -0.089485 -1.105524 18 1 0 -3.171169 0.762643 -1.041601 19 1 0 -2.851572 -0.842805 -1.800292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565173 1.1206825 0.9697779 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8415740714 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000122 0.000478 Ang= 0.06 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) = -0.323585315023E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9991 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 -0.000021777 -0.000007910 0.000017608 2 6 0.000031605 0.000036417 0.000025662 3 6 0.000051129 -0.000003792 -0.000167553 4 6 0.000017629 -0.000030059 0.000054720 5 1 -0.000024100 0.000022516 -0.000016907 6 1 -0.000017757 -0.000018729 -0.000018315 7 1 0.000001016 -0.000004004 -0.000004673 8 1 0.000019139 -0.000004667 -0.000024189 9 8 -0.000044957 0.000108289 0.000122868 10 8 -0.000065714 -0.000013578 -0.000031243 11 16 0.000062479 -0.000077561 0.000008064 12 6 -0.000012103 0.000004805 0.000017496 13 6 -0.000009373 -0.000017807 -0.000006617 14 6 0.000017227 0.000009152 0.000017791 15 1 -0.000005478 -0.000002806 -0.000006759 16 1 -0.000005656 0.000000570 -0.000001493 17 6 0.000011094 0.000003205 0.000024580 18 1 -0.000002444 -0.000003285 -0.000003461 19 1 -0.000001959 -0.000000755 -0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167553 RMS 0.000039515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097714 RMS 0.000018573 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -5.58D-07 DEPred=-4.13D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.80D-03 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00521 0.00918 0.01039 0.01244 0.01620 Eigenvalues --- 0.01746 0.02393 0.02614 0.02685 0.02775 Eigenvalues --- 0.03568 0.04001 0.04872 0.05529 0.07310 Eigenvalues --- 0.07900 0.08363 0.10223 0.11721 0.12522 Eigenvalues --- 0.13503 0.14779 0.15970 0.15992 0.16000 Eigenvalues --- 0.16008 0.16164 0.18387 0.19452 0.20626 Eigenvalues --- 0.24911 0.25141 0.26020 0.27820 0.28133 Eigenvalues --- 0.29518 0.31169 0.31434 0.31610 0.31703 Eigenvalues --- 0.32282 0.36879 0.37230 0.37235 0.37239 Eigenvalues --- 0.38061 0.40954 0.53919 0.59540 0.71095 Eigenvalues --- 1.02649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.25847302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42814 -0.40844 -0.09793 0.07713 0.00110 Iteration 1 RMS(Cart)= 0.00037919 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 0.00003 -0.00002 0.00011 0.00009 2.82109 R2 2.53729 -0.00003 0.00008 -0.00008 0.00000 2.53729 R3 2.04668 0.00000 0.00006 -0.00004 0.00001 2.04670 R4 2.08712 0.00001 0.00006 0.00002 0.00008 2.08720 R5 3.55140 -0.00002 -0.00021 -0.00012 -0.00033 3.55107 R6 2.85338 0.00000 -0.00004 0.00006 0.00002 2.85341 R7 2.86176 0.00002 -0.00004 0.00010 0.00007 2.86183 R8 2.09454 0.00000 0.00001 -0.00001 0.00000 2.09454 R9 2.72960 -0.00010 -0.00008 -0.00018 -0.00027 2.72933 R10 2.88484 0.00003 -0.00001 0.00010 0.00010 2.88494 R11 2.03981 0.00001 0.00012 -0.00002 0.00010 2.03991 R12 3.21576 0.00008 0.00006 0.00025 0.00030 3.21606 R13 2.75145 -0.00007 -0.00001 -0.00004 -0.00005 2.75141 R14 2.80499 0.00001 0.00001 0.00007 0.00009 2.80507 R15 2.51962 0.00001 -0.00002 0.00006 0.00004 2.51966 R16 2.52333 0.00001 -0.00001 0.00004 0.00003 2.52336 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04221 0.00000 0.00002 -0.00001 0.00001 2.04222 R19 2.04479 0.00000 0.00001 -0.00001 0.00000 2.04479 R20 2.04289 0.00000 0.00000 0.00001 0.00001 2.04290 A1 2.02654 0.00000 -0.00011 -0.00002 -0.00013 2.02641 A2 2.07087 0.00004 0.00017 0.00010 0.00028 2.07114 A3 2.18576 -0.00003 -0.00006 -0.00008 -0.00015 2.18561 A4 1.98922 0.00000 0.00004 0.00004 0.00009 1.98931 A5 1.83008 0.00000 0.00013 -0.00015 -0.00002 1.83006 A6 1.92245 -0.00001 -0.00019 0.00006 -0.00014 1.92231 A7 1.92131 -0.00001 -0.00039 -0.00003 -0.00042 1.92089 A8 1.97239 0.00001 0.00019 -0.00003 0.00016 1.97254 A9 1.81484 0.00001 0.00022 0.00011 0.00033 1.81517 A10 2.00229 0.00001 -0.00009 0.00003 -0.00006 2.00224 A11 1.86301 0.00002 0.00032 0.00013 0.00045 1.86346 A12 1.89862 -0.00003 -0.00024 -0.00002 -0.00027 1.89835 A13 1.80332 -0.00001 -0.00006 -0.00005 -0.00011 1.80321 A14 1.99547 0.00000 0.00022 -0.00008 0.00014 1.99561 A15 1.89136 0.00001 -0.00012 0.00000 -0.00012 1.89125 A16 2.00655 0.00001 0.00008 0.00002 0.00010 2.00664 A17 2.19908 -0.00003 -0.00010 -0.00008 -0.00018 2.19890 A18 2.07724 0.00002 0.00002 0.00006 0.00008 2.07733 A19 2.03463 0.00000 0.00005 -0.00009 -0.00004 2.03458 A20 1.69164 -0.00001 -0.00002 0.00005 0.00003 1.69167 A21 1.86827 0.00000 -0.00004 0.00001 -0.00003 1.86824 A22 1.94266 0.00000 0.00026 -0.00004 0.00022 1.94288 A23 1.96118 0.00000 -0.00001 -0.00004 -0.00005 1.96113 A24 2.13014 0.00001 0.00007 0.00001 0.00009 2.13023 A25 2.19186 -0.00001 -0.00006 0.00002 -0.00004 2.19182 A26 1.96094 0.00000 0.00000 -0.00001 0.00000 1.96094 A27 2.13983 0.00001 0.00001 0.00000 0.00001 2.13984 A28 2.18236 -0.00001 -0.00002 0.00001 -0.00001 2.18235 A29 2.15748 -0.00001 -0.00002 -0.00001 -0.00003 2.15745 A30 2.15408 0.00000 0.00001 0.00002 0.00003 2.15411 A31 1.97149 0.00001 0.00001 -0.00001 0.00001 1.97150 A32 2.15353 0.00000 0.00000 0.00002 0.00002 2.15355 A33 2.15663 -0.00001 -0.00004 -0.00001 -0.00004 2.15658 A34 1.97296 0.00001 0.00004 -0.00002 0.00003 1.97298 D1 3.12317 0.00002 0.00034 0.00006 0.00040 3.12357 D2 -1.05780 0.00000 -0.00003 -0.00006 -0.00008 -1.05788 D3 0.88513 0.00001 0.00021 0.00002 0.00023 0.88536 D4 -0.01162 0.00001 0.00062 -0.00033 0.00029 -0.01133 D5 2.09059 -0.00001 0.00025 -0.00044 -0.00019 2.09040 D6 -2.24967 0.00000 0.00049 -0.00037 0.00012 -2.24954 D7 0.03682 0.00001 0.00004 -0.00006 -0.00002 0.03680 D8 -3.13226 -0.00001 0.00019 -0.00024 -0.00005 -3.13231 D9 -3.11208 0.00002 -0.00026 0.00035 0.00009 -3.11198 D10 0.00203 0.00000 -0.00011 0.00018 0.00007 0.00210 D11 0.93595 0.00001 0.00029 0.00037 0.00065 0.93660 D12 2.94026 0.00001 0.00055 0.00035 0.00089 2.94115 D13 3.08261 0.00000 0.00020 0.00031 0.00052 3.08313 D14 -1.19626 0.00001 0.00046 0.00029 0.00076 -1.19550 D15 -1.08299 0.00001 0.00036 0.00032 0.00068 -1.08232 D16 0.92132 0.00001 0.00061 0.00030 0.00092 0.92224 D17 -0.87389 0.00000 -0.00028 0.00016 -0.00012 -0.87401 D18 2.27860 0.00000 -0.00038 0.00009 -0.00029 2.27831 D19 -3.12113 -0.00001 -0.00034 0.00008 -0.00026 -3.12139 D20 0.03136 -0.00001 -0.00044 0.00001 -0.00043 0.03093 D21 1.07894 0.00000 -0.00010 0.00006 -0.00004 1.07890 D22 -2.05176 0.00000 -0.00020 0.00000 -0.00021 -2.05197 D23 3.09539 0.00000 -0.00023 0.00009 -0.00014 3.09525 D24 -0.02077 0.00001 -0.00037 0.00025 -0.00011 -0.02089 D25 1.10934 0.00000 -0.00031 0.00005 -0.00026 1.10907 D26 -2.00683 0.00001 -0.00045 0.00021 -0.00023 -2.00706 D27 -0.92808 -0.00001 -0.00022 -0.00001 -0.00023 -0.92831 D28 2.23894 0.00000 -0.00035 0.00015 -0.00020 2.23874 D29 -1.04550 0.00003 0.00059 0.00042 0.00101 -1.04449 D30 3.11997 0.00002 0.00057 0.00035 0.00092 3.12089 D31 0.99673 0.00001 0.00041 0.00046 0.00087 0.99760 D32 0.87847 0.00001 0.00013 0.00016 0.00030 0.87876 D33 -2.26629 0.00001 0.00016 0.00003 0.00019 -2.26610 D34 -3.14124 0.00000 -0.00002 0.00013 0.00010 -3.14113 D35 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D36 -1.14073 0.00000 -0.00005 0.00002 -0.00003 -1.14076 D37 1.99769 -0.00001 -0.00003 -0.00011 -0.00014 1.99756 D38 0.06537 -0.00002 -0.00051 -0.00053 -0.00104 0.06433 D39 -1.87829 -0.00002 -0.00053 -0.00055 -0.00108 -1.87937 D40 -0.00038 -0.00001 0.00005 -0.00024 -0.00019 -0.00056 D41 3.13001 -0.00001 0.00016 -0.00017 -0.00001 3.13000 D42 -3.13867 0.00000 0.00003 -0.00011 -0.00008 -3.13874 D43 -0.00829 0.00000 0.00014 -0.00004 0.00010 -0.00819 D44 -3.13612 0.00000 0.00008 0.00007 0.00015 -3.13597 D45 -0.00791 0.00000 0.00004 -0.00002 0.00002 -0.00788 D46 0.00187 0.00000 0.00011 -0.00008 0.00003 0.00190 D47 3.13009 0.00000 0.00007 -0.00016 -0.00010 3.12999 D48 -0.00254 0.00000 0.00005 -0.00010 -0.00005 -0.00259 D49 3.11996 0.00000 -0.00004 0.00027 0.00023 3.12020 D50 -3.13182 0.00000 -0.00007 -0.00018 -0.00025 -3.13207 D51 -0.00932 0.00000 -0.00015 0.00019 0.00004 -0.00928 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.406455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910021 -0.680109 -0.243182 2 6 0 -1.443260 -0.852714 -0.025365 3 6 0 -2.295433 1.645066 -0.072958 4 6 0 -3.362346 0.584085 -0.244619 5 1 0 -3.522481 -1.562908 -0.379521 6 1 0 -4.388725 0.890386 -0.378748 7 1 0 -2.667100 2.688174 -0.120976 8 1 0 -1.112256 -1.906372 -0.012861 9 8 0 -1.424016 1.549247 -1.220761 10 8 0 0.786222 0.160988 -1.146352 11 16 0 -0.633300 0.060402 -1.454129 12 6 0 -1.480569 1.324393 1.177565 13 6 0 -1.004805 -0.081549 1.196534 14 6 0 -0.261671 -0.626463 2.162899 15 1 0 0.079225 -1.651042 2.149040 16 1 0 0.075461 -0.081770 3.033276 17 6 0 -1.243265 2.236541 2.120692 18 1 0 -0.664758 2.034403 3.012497 19 1 0 -1.597859 3.256449 2.068454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492858 0.000000 3 C 2.411044 2.639578 0.000000 4 C 1.342679 2.407354 1.514414 0.000000 5 H 1.083065 2.225525 3.448293 2.157179 0.000000 6 H 2.161342 3.440791 2.246090 1.079474 2.601736 7 H 3.379242 3.747641 1.108384 2.219425 4.343986 8 H 2.188316 1.104497 3.743826 3.364371 2.462030 9 O 2.851999 2.683050 1.444300 2.375187 3.846654 10 O 3.896841 2.693472 3.584865 4.266468 4.703697 11 S 2.682947 1.879144 2.679828 3.030651 3.483860 12 C 2.842513 2.487615 1.526644 2.472195 3.863991 13 C 2.461890 1.509959 2.501706 2.842180 3.319196 14 C 3.578528 2.497167 3.780885 4.108011 4.239541 15 H 3.949813 2.771881 4.630400 4.750769 4.401554 16 H 4.472839 3.500879 4.272212 4.796506 5.175533 17 C 4.107654 3.766836 2.503797 3.579917 5.087406 18 H 4.796793 4.262642 3.511512 4.470929 5.710780 19 H 4.749939 4.614456 2.769262 3.950349 5.737853 6 7 8 9 10 6 H 0.000000 7 H 2.502495 0.000000 8 H 4.323306 4.851709 0.000000 9 O 3.151600 2.012943 3.673897 0.000000 10 O 5.282169 4.400397 3.027044 2.611120 0.000000 11 S 3.993561 3.580338 2.484925 1.701867 1.455983 12 C 3.326837 2.225750 3.462746 2.409507 3.448541 13 C 3.857082 3.488613 2.191839 2.945938 2.959006 14 C 5.078718 4.689242 2.663756 4.187352 3.559396 15 H 5.728101 5.614629 2.481660 4.884377 3.826605 16 H 5.702276 5.014333 3.744168 4.796403 4.246576 17 C 4.237127 2.693762 4.661860 3.416189 4.370390 18 H 5.165002 3.775638 4.988261 4.328085 4.786549 19 H 4.401817 2.501963 5.587701 3.709946 5.059714 11 12 13 14 15 11 S 0.000000 12 C 3.039959 0.000000 13 C 2.680332 1.484380 0.000000 14 C 3.700377 2.502486 1.335306 0.000000 15 H 4.052106 3.497132 2.132063 1.079890 0.000000 16 H 4.545257 2.800391 2.130868 1.080697 1.801250 17 C 4.229300 1.333347 2.506885 3.026896 4.106468 18 H 4.883484 2.129938 2.809022 2.822145 3.857663 19 H 4.853214 2.130794 3.500599 4.107472 5.186769 16 17 18 19 16 H 0.000000 17 C 2.818938 0.000000 18 H 2.241995 1.082057 0.000000 19 H 3.856759 1.081054 1.804242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351081 -0.986200 1.704223 2 6 0 0.458175 0.401513 1.164400 3 6 0 -0.457708 -1.405077 -0.528160 4 6 0 -0.137161 -1.911463 0.862622 5 1 0 0.659318 -1.171526 2.725827 6 1 0 -0.289481 -2.956188 1.087599 7 1 0 -0.816758 -2.181613 -1.232852 8 1 0 0.846650 1.137064 1.891014 9 8 0 0.791077 -0.976379 -1.113614 10 8 0 1.555571 1.518815 -1.026980 11 16 0 1.629179 0.260344 -0.298475 12 6 0 -1.375100 -0.190614 -0.409358 13 6 0 -0.852976 0.820548 0.543701 14 6 0 -1.445617 1.982456 0.829685 15 1 0 -1.040390 2.705879 1.521503 16 1 0 -2.373780 2.304011 0.379105 17 6 0 -2.507728 -0.088590 -1.105461 18 1 0 -3.171054 0.763934 -1.041832 19 1 0 -2.852356 -0.841994 -1.799934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566914 1.1204414 0.9696156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8345697321 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000052 0.000321 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) = -0.323587273681E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9991 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 -0.000004691 0.000013549 0.000010698 2 6 -0.000003841 -0.000001315 0.000034067 3 6 0.000033754 -0.000018704 -0.000089190 4 6 0.000003640 -0.000021205 0.000013383 5 1 -0.000001226 0.000015258 -0.000006952 6 1 0.000008818 -0.000011617 -0.000010124 7 1 -0.000001868 0.000000210 0.000012829 8 1 0.000000393 0.000004069 0.000006960 9 8 -0.000019912 0.000054952 0.000069022 10 8 -0.000053116 0.000007112 -0.000024352 11 16 0.000049661 -0.000034884 -0.000016485 12 6 0.000011206 0.000010961 0.000033741 13 6 -0.000005268 -0.000010623 0.000003222 14 6 -0.000010574 0.000012861 0.000004569 15 1 0.000000873 0.000002442 -0.000010236 16 1 -0.000002846 0.000001417 -0.000010302 17 6 0.000006895 -0.000015326 -0.000011007 18 1 -0.000008300 -0.000004426 -0.000005541 19 1 -0.000003600 -0.000004731 -0.000004303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089190 RMS 0.000023190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056833 RMS 0.000012269 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -1.96D-07 DEPred=-1.41D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.29D-03 DXMaxT set to 2.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00536 0.00930 0.00992 0.01051 0.01596 Eigenvalues --- 0.01739 0.02409 0.02617 0.02677 0.02781 Eigenvalues --- 0.03712 0.03977 0.04301 0.05167 0.07250 Eigenvalues --- 0.07888 0.08653 0.10295 0.11676 0.12291 Eigenvalues --- 0.13639 0.14636 0.15905 0.15982 0.16001 Eigenvalues --- 0.16002 0.16051 0.18055 0.20397 0.21651 Eigenvalues --- 0.24954 0.25137 0.25949 0.27635 0.28192 Eigenvalues --- 0.29558 0.31209 0.31314 0.31528 0.31677 Eigenvalues --- 0.32397 0.35527 0.37215 0.37231 0.37239 Eigenvalues --- 0.37354 0.41210 0.53992 0.59987 0.71556 Eigenvalues --- 1.01148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.42663630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39313 -0.29212 -0.20650 0.10023 0.00526 Iteration 1 RMS(Cart)= 0.00045363 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 -0.00001 0.00004 -0.00005 0.00000 2.82109 R2 2.53729 -0.00003 -0.00001 0.00002 0.00002 2.53731 R3 2.04670 -0.00001 0.00001 -0.00002 -0.00001 2.04668 R4 2.08720 0.00000 0.00004 -0.00001 0.00002 2.08722 R5 3.55107 0.00002 -0.00006 -0.00004 -0.00010 3.55097 R6 2.85341 -0.00002 0.00001 -0.00007 -0.00006 2.85335 R7 2.86183 0.00000 0.00005 -0.00003 0.00001 2.86184 R8 2.09454 0.00000 0.00001 0.00000 0.00001 2.09455 R9 2.72933 -0.00006 -0.00015 -0.00012 -0.00027 2.72906 R10 2.88494 0.00001 0.00008 -0.00004 0.00004 2.88498 R11 2.03991 -0.00001 0.00005 -0.00002 0.00003 2.03994 R12 3.21606 0.00003 0.00005 0.00018 0.00023 3.21629 R13 2.75141 -0.00006 -0.00004 -0.00003 -0.00007 2.75134 R14 2.80507 -0.00002 0.00004 -0.00009 -0.00004 2.80503 R15 2.51966 -0.00003 0.00001 -0.00007 -0.00006 2.51961 R16 2.52336 -0.00003 0.00002 -0.00006 -0.00004 2.52332 R17 2.04070 0.00000 0.00001 0.00000 0.00000 2.04070 R18 2.04222 -0.00001 0.00000 -0.00002 -0.00002 2.04220 R19 2.04479 -0.00001 0.00000 -0.00002 -0.00002 2.04477 R20 2.04290 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02641 0.00000 -0.00006 -0.00001 -0.00007 2.02634 A2 2.07114 0.00001 0.00018 0.00000 0.00018 2.07132 A3 2.18561 -0.00001 -0.00012 0.00001 -0.00011 2.18550 A4 1.98931 0.00000 0.00003 0.00000 0.00003 1.98934 A5 1.83006 -0.00001 0.00001 -0.00013 -0.00012 1.82994 A6 1.92231 0.00000 -0.00007 0.00003 -0.00004 1.92227 A7 1.92089 0.00000 -0.00024 0.00009 -0.00015 1.92075 A8 1.97254 0.00000 0.00013 -0.00008 0.00005 1.97260 A9 1.81517 0.00001 0.00013 0.00009 0.00022 1.81539 A10 2.00224 0.00001 -0.00003 -0.00001 -0.00004 2.00219 A11 1.86346 0.00000 0.00020 0.00005 0.00026 1.86372 A12 1.89835 -0.00001 -0.00016 -0.00002 -0.00018 1.89817 A13 1.80321 -0.00001 -0.00002 0.00007 0.00005 1.80326 A14 1.99561 0.00000 0.00005 -0.00009 -0.00005 1.99556 A15 1.89125 0.00001 -0.00002 0.00003 0.00001 1.89126 A16 2.00664 0.00000 0.00005 0.00001 0.00005 2.00670 A17 2.19890 -0.00001 -0.00013 0.00000 -0.00013 2.19877 A18 2.07733 0.00001 0.00008 0.00000 0.00008 2.07740 A19 2.03458 0.00000 0.00001 -0.00006 -0.00005 2.03454 A20 1.69167 -0.00001 0.00001 0.00001 0.00002 1.69169 A21 1.86824 0.00002 0.00000 0.00007 0.00007 1.86831 A22 1.94288 -0.00001 0.00007 -0.00010 -0.00003 1.94285 A23 1.96113 0.00000 -0.00001 0.00000 -0.00001 1.96112 A24 2.13023 0.00000 0.00005 -0.00001 0.00004 2.13026 A25 2.19182 0.00000 -0.00003 0.00001 -0.00003 2.19180 A26 1.96094 0.00000 -0.00001 0.00003 0.00002 1.96096 A27 2.13984 0.00001 0.00003 -0.00001 0.00001 2.13986 A28 2.18235 -0.00001 -0.00001 -0.00002 -0.00004 2.18231 A29 2.15745 -0.00001 -0.00004 -0.00002 -0.00006 2.15739 A30 2.15411 0.00000 0.00001 -0.00001 -0.00001 2.15410 A31 1.97150 0.00001 0.00003 0.00003 0.00006 1.97156 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15658 -0.00001 -0.00004 -0.00001 -0.00005 2.15653 A34 1.97298 0.00001 0.00004 0.00002 0.00006 1.97304 D1 3.12357 0.00000 0.00031 -0.00002 0.00029 3.12386 D2 -1.05788 0.00000 0.00004 0.00001 0.00005 -1.05783 D3 0.88536 0.00000 0.00017 0.00006 0.00023 0.88558 D4 -0.01133 0.00000 0.00022 -0.00017 0.00005 -0.01128 D5 2.09040 0.00000 -0.00005 -0.00014 -0.00019 2.09021 D6 -2.24954 0.00000 0.00008 -0.00009 -0.00001 -2.24955 D7 0.03680 0.00000 -0.00007 -0.00018 -0.00025 0.03655 D8 -3.13231 0.00000 -0.00012 -0.00019 -0.00031 -3.13262 D9 -3.11198 0.00000 0.00003 -0.00002 0.00000 -3.11198 D10 0.00210 0.00000 -0.00003 -0.00003 -0.00005 0.00204 D11 0.93660 0.00001 0.00026 0.00033 0.00060 0.93719 D12 2.94115 0.00000 0.00034 0.00025 0.00059 2.94174 D13 3.08313 0.00001 0.00018 0.00030 0.00048 3.08361 D14 -1.19550 0.00000 0.00025 0.00022 0.00048 -1.19502 D15 -1.08232 0.00001 0.00028 0.00031 0.00060 -1.08172 D16 0.92224 0.00000 0.00036 0.00023 0.00059 0.92283 D17 -0.87401 0.00000 -0.00004 0.00020 0.00016 -0.87385 D18 2.27831 0.00000 -0.00004 0.00028 0.00025 2.27856 D19 -3.12139 0.00000 -0.00013 0.00023 0.00011 -3.12128 D20 0.03093 0.00000 -0.00012 0.00032 0.00019 0.03113 D21 1.07890 -0.00001 0.00001 0.00011 0.00012 1.07902 D22 -2.05197 -0.00001 0.00001 0.00019 0.00020 -2.05176 D23 3.09525 0.00001 0.00001 0.00027 0.00028 3.09552 D24 -0.02089 0.00001 0.00006 0.00027 0.00033 -0.02055 D25 1.10907 0.00001 -0.00008 0.00016 0.00007 1.10915 D26 -2.00706 0.00001 -0.00003 0.00016 0.00013 -2.00693 D27 -0.92831 0.00000 -0.00008 0.00010 0.00002 -0.92829 D28 2.23874 0.00000 -0.00003 0.00011 0.00008 2.23882 D29 -1.04449 0.00001 0.00044 0.00033 0.00077 -1.04372 D30 3.12089 0.00000 0.00039 0.00028 0.00067 3.12156 D31 0.99760 0.00001 0.00035 0.00034 0.00069 0.99830 D32 0.87876 0.00000 0.00019 0.00018 0.00037 0.87913 D33 -2.26610 0.00000 0.00026 0.00016 0.00042 -2.26568 D34 -3.14113 0.00000 0.00006 0.00006 0.00011 -3.14102 D35 -0.00281 0.00000 0.00012 0.00004 0.00017 -0.00265 D36 -1.14076 0.00000 0.00005 0.00011 0.00016 -1.14061 D37 1.99756 0.00000 0.00011 0.00010 0.00021 1.99777 D38 0.06433 -0.00001 -0.00045 -0.00046 -0.00091 0.06342 D39 -1.87937 -0.00002 -0.00048 -0.00051 -0.00099 -1.88036 D40 -0.00056 -0.00001 -0.00016 -0.00029 -0.00045 -0.00101 D41 3.13000 -0.00001 -0.00016 -0.00038 -0.00054 3.12946 D42 -3.13874 -0.00001 -0.00023 -0.00028 -0.00051 -3.13925 D43 -0.00819 -0.00001 -0.00023 -0.00037 -0.00060 -0.00878 D44 -3.13597 0.00000 -0.00009 -0.00006 -0.00015 -3.13612 D45 -0.00788 0.00000 0.00000 0.00002 0.00002 -0.00786 D46 0.00190 0.00000 -0.00001 -0.00008 -0.00009 0.00181 D47 3.12999 0.00000 0.00007 0.00001 0.00008 3.13007 D48 -0.00259 0.00001 0.00006 0.00004 0.00011 -0.00248 D49 3.12020 0.00000 -0.00005 -0.00007 -0.00012 3.12008 D50 -3.13207 0.00001 0.00007 0.00014 0.00021 -3.13186 D51 -0.00928 0.00000 -0.00005 0.00002 -0.00002 -0.00930 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-6.616821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910037 -0.680013 -0.242953 2 6 0 -1.443274 -0.852692 -0.025224 3 6 0 -2.295158 1.645165 -0.073091 4 6 0 -3.362165 0.584260 -0.244697 5 1 0 -3.522712 -1.562667 -0.379224 6 1 0 -4.388522 0.890570 -0.379093 7 1 0 -2.666794 2.688288 -0.121099 8 1 0 -1.112282 -1.906367 -0.012735 9 8 0 -1.423524 1.549381 -1.220554 10 8 0 0.786109 0.160008 -1.147308 11 16 0 -0.633586 0.060045 -1.454317 12 6 0 -1.480636 1.324406 1.177658 13 6 0 -1.004759 -0.081474 1.196579 14 6 0 -0.261393 -0.626241 2.162817 15 1 0 0.079730 -1.650743 2.148815 16 1 0 0.075866 -0.081452 3.033074 17 6 0 -1.243740 2.236384 2.121010 18 1 0 -0.665600 2.034107 3.013009 19 1 0 -1.598481 3.256241 2.068817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492856 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342688 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157120 0.000000 6 H 2.161292 3.440737 2.246158 1.079489 2.601537 7 H 3.379270 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683125 1.444158 2.375308 3.846981 10 O 3.896792 2.693470 3.585225 4.266483 4.703562 11 S 2.682782 1.879093 2.679778 3.030367 3.483686 12 C 2.842362 2.487585 1.526665 2.472056 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239701 15 H 3.949883 2.771799 4.630331 4.750871 4.401854 16 H 4.472835 3.500827 4.272145 4.796563 5.175668 17 C 4.107340 3.766766 2.503817 3.579638 5.087009 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673948 0.000000 10 O 5.282109 4.400890 3.026723 2.611168 0.000000 11 S 3.993172 3.580371 2.484771 1.701989 1.455947 12 C 3.326784 2.225739 3.462747 2.409419 3.449554 13 C 3.857132 3.488584 2.191856 2.945774 2.959615 14 C 5.078900 4.689172 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883975 3.826515 16 H 5.702497 5.014225 3.744191 4.795951 4.247157 17 C 4.236908 2.693762 4.661816 3.416189 4.371902 18 H 5.164705 3.775628 4.988185 4.328102 4.788313 19 H 4.401476 2.501919 5.587645 3.709979 5.061263 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335283 0.000000 15 H 4.051935 3.497055 2.132011 1.079891 0.000000 16 H 4.545330 2.800304 2.130837 1.080688 1.801279 17 C 4.229858 1.333318 2.506821 3.026777 4.106349 18 H 4.884153 2.129900 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107349 5.186645 16 17 18 19 16 H 0.000000 17 C 2.818791 0.000000 18 H 2.241822 1.082046 0.000000 19 H 3.856608 1.081053 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569235 1.1202929 0.9694646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8324663273 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000031 0.000287 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) = -0.323588164098E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9991 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 -0.000014599 0.000037027 -0.000011824 2 6 -0.000018527 -0.000030678 0.000024826 3 6 0.000005225 -0.000013428 -0.000030180 4 6 -0.000009564 -0.000035596 -0.000006056 5 1 0.000008571 0.000005242 0.000000238 6 1 0.000016049 -0.000003711 -0.000000380 7 1 -0.000002348 0.000004828 0.000010264 8 1 -0.000004756 0.000004433 0.000016888 9 8 0.000006870 0.000026460 0.000016423 10 8 -0.000029428 0.000013415 -0.000015119 11 16 0.000028466 -0.000012635 -0.000020572 12 6 0.000005723 0.000000312 0.000011511 13 6 -0.000002489 -0.000002085 -0.000015164 14 6 0.000018094 -0.000003268 0.000013122 15 1 -0.000001119 -0.000001096 -0.000001155 16 1 -0.000003911 -0.000000963 -0.000002344 17 6 -0.000001175 0.000011251 0.000012058 18 1 -0.000002415 -0.000000028 -0.000001711 19 1 0.000001334 0.000000521 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037027 RMS 0.000014439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031396 RMS 0.000008409 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.90D-08 DEPred=-6.62D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.84D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00451 0.00874 0.00931 0.01050 0.01455 Eigenvalues --- 0.01761 0.02338 0.02611 0.02659 0.02787 Eigenvalues --- 0.03568 0.03908 0.04309 0.05205 0.07520 Eigenvalues --- 0.07882 0.09011 0.10644 0.11717 0.11980 Eigenvalues --- 0.13568 0.14366 0.15882 0.15987 0.16002 Eigenvalues --- 0.16007 0.16093 0.17815 0.20319 0.22536 Eigenvalues --- 0.25079 0.25315 0.26051 0.27524 0.28534 Eigenvalues --- 0.29629 0.30768 0.31287 0.31451 0.31674 Eigenvalues --- 0.32362 0.36157 0.37228 0.37230 0.37262 Eigenvalues --- 0.37382 0.42716 0.54628 0.60334 0.70265 Eigenvalues --- 0.99346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.69505549D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46835 -0.26667 -0.40718 0.21377 -0.00828 Iteration 1 RMS(Cart)= 0.00048867 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 0.00001 0.00001 2.82110 R2 2.53731 -0.00003 -0.00002 -0.00005 -0.00006 2.53725 R3 2.04668 -0.00001 -0.00002 0.00000 -0.00002 2.04666 R4 2.08722 -0.00001 -0.00001 0.00000 -0.00001 2.08721 R5 3.55097 0.00003 0.00006 0.00001 0.00007 3.55104 R6 2.85335 0.00000 -0.00004 0.00003 -0.00001 2.85333 R7 2.86184 0.00001 0.00002 0.00002 0.00004 2.86188 R8 2.09455 0.00000 -0.00001 0.00003 0.00002 2.09457 R9 2.72906 -0.00001 -0.00018 0.00001 -0.00016 2.72890 R10 2.88498 0.00001 0.00004 0.00004 0.00008 2.88506 R11 2.03994 -0.00002 -0.00001 -0.00002 -0.00002 2.03991 R12 3.21629 0.00001 0.00008 0.00010 0.00018 3.21647 R13 2.75134 -0.00003 -0.00005 -0.00002 -0.00007 2.75127 R14 2.80503 0.00001 -0.00001 0.00002 0.00002 2.80505 R15 2.51961 0.00001 -0.00001 0.00003 0.00002 2.51963 R16 2.52332 0.00002 -0.00002 0.00005 0.00004 2.52336 R17 2.04070 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04220 0.00000 -0.00002 0.00000 -0.00001 2.04219 R19 2.04477 0.00000 -0.00001 0.00000 -0.00001 2.04476 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02634 0.00001 -0.00001 0.00001 0.00001 2.02635 A2 2.07132 -0.00001 0.00010 -0.00005 0.00005 2.07137 A3 2.18550 0.00000 -0.00009 0.00004 -0.00005 2.18545 A4 1.98934 0.00000 0.00002 0.00000 0.00002 1.98936 A5 1.82994 -0.00002 -0.00011 -0.00011 -0.00022 1.82972 A6 1.92227 0.00001 0.00004 0.00007 0.00011 1.92239 A7 1.92075 0.00001 -0.00004 0.00008 0.00004 1.92079 A8 1.97260 -0.00001 0.00004 -0.00008 -0.00004 1.97256 A9 1.81539 0.00001 0.00004 0.00004 0.00008 1.81547 A10 2.00219 0.00000 0.00001 -0.00004 -0.00003 2.00216 A11 1.86372 -0.00001 0.00010 0.00004 0.00013 1.86385 A12 1.89817 0.00000 -0.00009 0.00001 -0.00009 1.89808 A13 1.80326 0.00000 0.00003 0.00004 0.00007 1.80333 A14 1.99556 -0.00001 -0.00008 -0.00004 -0.00011 1.99545 A15 1.89126 0.00001 0.00006 0.00000 0.00006 1.89132 A16 2.00670 0.00000 0.00001 0.00001 0.00002 2.00671 A17 2.19877 0.00000 -0.00008 0.00003 -0.00005 2.19872 A18 2.07740 0.00000 0.00006 -0.00003 0.00003 2.07743 A19 2.03454 0.00000 -0.00002 -0.00003 -0.00005 2.03449 A20 1.69169 0.00000 0.00002 0.00000 0.00002 1.69171 A21 1.86831 0.00002 0.00004 0.00008 0.00012 1.86843 A22 1.94285 -0.00001 -0.00010 -0.00006 -0.00016 1.94269 A23 1.96112 -0.00001 0.00000 -0.00003 -0.00004 1.96108 A24 2.13026 0.00000 0.00001 0.00000 0.00001 2.13027 A25 2.19180 0.00001 0.00000 0.00003 0.00003 2.19183 A26 1.96096 0.00000 0.00001 0.00002 0.00002 1.96098 A27 2.13986 0.00000 0.00001 -0.00001 0.00000 2.13986 A28 2.18231 0.00000 -0.00002 0.00000 -0.00002 2.18229 A29 2.15739 0.00000 -0.00004 0.00001 -0.00003 2.15736 A30 2.15410 0.00000 0.00000 0.00000 0.00000 2.15410 A31 1.97156 0.00000 0.00004 -0.00001 0.00003 1.97159 A32 2.15355 0.00000 0.00000 0.00001 0.00000 2.15355 A33 2.15653 0.00000 -0.00003 0.00001 -0.00002 2.15651 A34 1.97304 0.00000 0.00003 -0.00001 0.00002 1.97306 D1 3.12386 -0.00001 0.00016 -0.00010 0.00007 3.12393 D2 -1.05783 -0.00001 0.00004 -0.00006 -0.00002 -1.05785 D3 0.88558 0.00000 0.00006 -0.00005 0.00001 0.88559 D4 -0.01128 0.00000 -0.00010 -0.00002 -0.00011 -0.01139 D5 2.09021 0.00000 -0.00022 0.00002 -0.00020 2.09001 D6 -2.24955 0.00000 -0.00020 0.00003 -0.00017 -2.24973 D7 0.03655 0.00000 -0.00013 -0.00005 -0.00018 0.03637 D8 -3.13262 0.00001 -0.00029 0.00006 -0.00023 -3.13285 D9 -3.11198 0.00000 0.00015 -0.00013 0.00002 -3.11196 D10 0.00204 0.00000 -0.00001 -0.00003 -0.00003 0.00201 D11 0.93719 0.00001 0.00027 0.00023 0.00051 0.93770 D12 2.94174 0.00000 0.00018 0.00019 0.00038 2.94212 D13 3.08361 0.00001 0.00020 0.00021 0.00041 3.08403 D14 -1.19502 0.00000 0.00011 0.00017 0.00028 -1.19474 D15 -1.08172 0.00000 0.00025 0.00018 0.00043 -1.08129 D16 0.92283 -0.00001 0.00016 0.00014 0.00030 0.92313 D17 -0.87385 0.00001 0.00025 0.00021 0.00046 -0.87339 D18 2.27856 0.00001 0.00026 0.00024 0.00051 2.27906 D19 -3.12128 0.00001 0.00016 0.00022 0.00038 -3.12090 D20 0.03113 0.00000 0.00017 0.00025 0.00042 0.03154 D21 1.07902 0.00000 0.00016 0.00014 0.00030 1.07932 D22 -2.05176 -0.00001 0.00018 0.00016 0.00034 -2.05142 D23 3.09552 0.00001 0.00020 0.00009 0.00029 3.09581 D24 -0.02055 0.00000 0.00035 -0.00001 0.00033 -0.02022 D25 1.10915 0.00001 0.00009 0.00003 0.00013 1.10927 D26 -2.00693 0.00001 0.00024 -0.00007 0.00018 -2.00675 D27 -0.92829 0.00000 0.00002 0.00001 0.00003 -0.92826 D28 2.23882 0.00000 0.00017 -0.00009 0.00008 2.23889 D29 -1.04372 0.00000 0.00033 0.00025 0.00057 -1.04315 D30 3.12156 0.00000 0.00026 0.00026 0.00051 3.12208 D31 0.99830 0.00001 0.00030 0.00027 0.00057 0.99887 D32 0.87913 0.00000 0.00028 0.00014 0.00042 0.87956 D33 -2.26568 0.00000 0.00026 0.00024 0.00050 -2.26518 D34 -3.14102 0.00000 0.00015 0.00006 0.00021 -3.14081 D35 -0.00265 0.00000 0.00013 0.00016 0.00029 -0.00236 D36 -1.14061 0.00000 0.00018 0.00009 0.00028 -1.14033 D37 1.99777 0.00000 0.00016 0.00019 0.00036 1.99812 D38 0.06342 -0.00001 -0.00042 -0.00032 -0.00074 0.06268 D39 -1.88036 -0.00002 -0.00045 -0.00039 -0.00084 -1.88120 D40 -0.00101 -0.00001 -0.00040 -0.00025 -0.00064 -0.00166 D41 3.12946 0.00000 -0.00041 -0.00027 -0.00069 3.12877 D42 -3.13925 -0.00001 -0.00038 -0.00035 -0.00072 -3.13997 D43 -0.00878 0.00000 -0.00039 -0.00038 -0.00077 -0.00955 D44 -3.13612 0.00000 -0.00004 -0.00008 -0.00012 -3.13624 D45 -0.00786 0.00000 -0.00005 -0.00005 -0.00010 -0.00797 D46 0.00181 0.00000 -0.00007 0.00004 -0.00003 0.00178 D47 3.13007 0.00000 -0.00008 0.00006 -0.00002 3.13005 D48 -0.00248 0.00000 -0.00002 0.00002 0.00000 -0.00248 D49 3.12008 0.00000 0.00007 -0.00004 0.00003 3.12010 D50 -3.13186 0.00000 -0.00001 0.00005 0.00005 -3.13181 D51 -0.00930 0.00000 0.00009 -0.00001 0.00008 -0.00923 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-3.431488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4442 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.702 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1008 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2201 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9808 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8481 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.138 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0506 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0215 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0143 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7173 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.783 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.757 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3191 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3373 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.361 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9752 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9801 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0265 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.5703 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9267 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0464 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.317 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3638 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0552 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5807 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3547 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6047 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0374 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6093 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.421 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9618 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3891 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0469 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9842 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6094 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7403 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.646 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7604 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.8899 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.094 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4857 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3031 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1171 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.6973 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.5495 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.678 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.4698 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.978 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8741 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.0678 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.5516 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.8361 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.7834 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8231 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.5574 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3604 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1776 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5494 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9886 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1872 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2748 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.8009 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.8523 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.1982 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.3705 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.8139 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9672 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1516 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.3519 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.4637 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.6336 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.7367 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.0579 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.3047 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.8657 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.5031 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.6866 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4504 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.1037 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3399 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.1421 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7673 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.4423 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) -0.533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910037 -0.680013 -0.242953 2 6 0 -1.443274 -0.852692 -0.025224 3 6 0 -2.295158 1.645165 -0.073091 4 6 0 -3.362165 0.584260 -0.244697 5 1 0 -3.522712 -1.562667 -0.379224 6 1 0 -4.388522 0.890570 -0.379093 7 1 0 -2.666794 2.688288 -0.121099 8 1 0 -1.112282 -1.906367 -0.012735 9 8 0 -1.423524 1.549381 -1.220554 10 8 0 0.786109 0.160008 -1.147308 11 16 0 -0.633586 0.060045 -1.454317 12 6 0 -1.480636 1.324406 1.177658 13 6 0 -1.004759 -0.081474 1.196579 14 6 0 -0.261393 -0.626241 2.162817 15 1 0 0.079730 -1.650743 2.148815 16 1 0 0.075866 -0.081452 3.033074 17 6 0 -1.243740 2.236384 2.121010 18 1 0 -0.665600 2.034107 3.013009 19 1 0 -1.598481 3.256241 2.068817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492856 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342688 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157120 0.000000 6 H 2.161292 3.440737 2.246158 1.079489 2.601537 7 H 3.379270 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683125 1.444158 2.375308 3.846981 10 O 3.896792 2.693470 3.585225 4.266483 4.703562 11 S 2.682782 1.879093 2.679778 3.030367 3.483686 12 C 2.842362 2.487585 1.526665 2.472056 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239701 15 H 3.949883 2.771799 4.630331 4.750871 4.401854 16 H 4.472835 3.500827 4.272145 4.796563 5.175668 17 C 4.107340 3.766766 2.503817 3.579638 5.087009 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673948 0.000000 10 O 5.282109 4.400890 3.026723 2.611168 0.000000 11 S 3.993172 3.580371 2.484771 1.701989 1.455947 12 C 3.326784 2.225739 3.462747 2.409419 3.449554 13 C 3.857132 3.488584 2.191856 2.945774 2.959615 14 C 5.078900 4.689172 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883975 3.826515 16 H 5.702497 5.014225 3.744191 4.795951 4.247157 17 C 4.236908 2.693762 4.661816 3.416189 4.371902 18 H 5.164705 3.775628 4.988185 4.328102 4.788313 19 H 4.401476 2.501919 5.587645 3.709979 5.061263 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335283 0.000000 15 H 4.051935 3.497055 2.132011 1.079891 0.000000 16 H 4.545330 2.800304 2.130837 1.080688 1.801279 17 C 4.229858 1.333318 2.506821 3.026777 4.106349 18 H 4.884153 2.129900 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107349 5.186645 16 17 18 19 16 H 0.000000 17 C 2.818791 0.000000 18 H 2.241822 1.082046 0.000000 19 H 3.856608 1.081053 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569235 1.1202929 0.9694646 ********************************************************************** 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 -- -1.17310 -1.11263 -1.03893 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79889 -0.78177 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51911 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01790 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20386 0.20429 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22821 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414666 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821079 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572380 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822544 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047227 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839184 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837231 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839294 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843087 Mulliken charges: 1 1 C -0.095630 2 C -0.414666 3 C 0.156557 4 C -0.250161 5 H 0.149665 6 H 0.164193 7 H 0.148919 8 H 0.178921 9 O -0.572380 10 O -0.652818 11 S 1.177456 12 C -0.047227 13 C 0.087792 14 C -0.360152 15 H 0.160816 16 H 0.162769 17 C -0.311675 18 H 0.160706 19 H 0.156913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054036 2 C -0.235745 3 C 0.305476 4 C -0.085968 9 O -0.572380 10 O -0.652818 11 S 1.177456 12 C -0.047227 13 C 0.087792 14 C -0.036568 17 C 0.005945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5148 Z= 3.5004 Tot= 3.8880 N-N= 3.528324663273D+02 E-N=-6.337370966822D+02 KE=-3.453678357736D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|XP715|20-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.9100372234,-0.6800132406,-0.2429532611|C,-1.443 2736026,-0.8526919479,-0.02522437|C,-2.2951578282,1.6451650901,-0.0730 908024|C,-3.3621651377,0.5842601157,-0.2446965349|H,-3.5227115753,-1.5 626665066,-0.3792236243|H,-4.3885218716,0.8905700131,-0.379093361|H,-2 .66679372,2.6882875045,-0.1210994025|H,-1.1122816462,-1.9063670963,-0. 0127349833|O,-1.4235239895,1.5493809023,-1.2205543334|O,0.7861089543,0 .1600082334,-1.1473077291|S,-0.6335861169,0.0600453664,-1.4543170779|C ,-1.4806358555,1.3244059098,1.1776582073|C,-1.0047585497,-0.0814742922 ,1.196578599|C,-0.2613926717,-0.6262414915,2.1628171985|H,0.0797295014 ,-1.6507431388,2.1488147383|H,0.0758662838,-0.0814520919,3.0330744336| C,-1.2437399472,2.236383619,2.1210101491|H,-0.6656002779,2.0341071024, 3.0130092072|H,-1.5984806461,3.2562411691,2.0688170172||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0323588|RMSD=5.670e-009|RMSF=1.444e-005|Dip ole=-1.2433106,-0.8099826,0.37147|PG=C01 [X(C8H8O2S1)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 15:42:58 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9100372234,-0.6800132406,-0.2429532611 C,0,-1.4432736026,-0.8526919479,-0.02522437 C,0,-2.2951578282,1.6451650901,-0.0730908024 C,0,-3.3621651377,0.5842601157,-0.2446965349 H,0,-3.5227115753,-1.5626665066,-0.3792236243 H,0,-4.3885218716,0.8905700131,-0.379093361 H,0,-2.66679372,2.6882875045,-0.1210994025 H,0,-1.1122816462,-1.9063670963,-0.0127349833 O,0,-1.4235239895,1.5493809023,-1.2205543334 O,0,0.7861089543,0.1600082334,-1.1473077291 S,0,-0.6335861169,0.0600453664,-1.4543170779 C,0,-1.4806358555,1.3244059098,1.1776582073 C,0,-1.0047585497,-0.0814742922,1.196578599 C,0,-0.2613926717,-0.6262414915,2.1628171985 H,0,0.0797295014,-1.6507431388,2.1488147383 H,0,0.0758662838,-0.0814520919,3.0330744336 C,0,-1.2437399472,2.236383619,2.1210101491 H,0,-0.6656002779,2.0341071024,3.0130092072 H,0,-1.5984806461,3.2562411691,2.0688170172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8791 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4442 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.702 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4844 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1008 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6779 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2201 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9808 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.8481 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.138 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.0506 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.0215 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 104.0143 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7173 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 106.783 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.757 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.3191 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3373 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 108.361 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9752 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9801 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0265 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 116.5703 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.9267 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 107.0464 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.317 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3638 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.0552 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.5807 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3547 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.6047 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 125.0374 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.6093 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.421 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9618 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.3891 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0469 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9842 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -60.6094 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.7403 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.646 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 119.7604 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -128.8899 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.094 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4857 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3031 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1171 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 53.6973 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) 168.5495 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 176.678 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) -68.4698 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -61.978 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) 52.8741 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -50.0678 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 130.5516 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -178.8361 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 1.7834 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 61.8231 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -117.5574 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3604 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1776 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 63.5494 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -114.9886 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -53.1872 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 128.2748 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -59.8009 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 178.8523 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 57.1982 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 50.3705 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -129.8139 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -179.9672 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) -0.1516 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -65.3519 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 114.4637 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) 3.6336 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) -107.7367 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -0.0579 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 179.3047 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) -179.8657 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -0.5031 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) -179.6866 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.4504 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 0.1037 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.3399 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -0.1421 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 178.7673 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) -179.4423 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) -0.533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910037 -0.680013 -0.242953 2 6 0 -1.443274 -0.852692 -0.025224 3 6 0 -2.295158 1.645165 -0.073091 4 6 0 -3.362165 0.584260 -0.244697 5 1 0 -3.522712 -1.562667 -0.379224 6 1 0 -4.388522 0.890570 -0.379093 7 1 0 -2.666794 2.688288 -0.121099 8 1 0 -1.112282 -1.906367 -0.012735 9 8 0 -1.423524 1.549381 -1.220554 10 8 0 0.786109 0.160008 -1.147308 11 16 0 -0.633586 0.060045 -1.454317 12 6 0 -1.480636 1.324406 1.177658 13 6 0 -1.004759 -0.081474 1.196579 14 6 0 -0.261393 -0.626241 2.162817 15 1 0 0.079730 -1.650743 2.148815 16 1 0 0.075866 -0.081452 3.033074 17 6 0 -1.243740 2.236384 2.121010 18 1 0 -0.665600 2.034107 3.013009 19 1 0 -1.598481 3.256241 2.068817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492856 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342688 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157120 0.000000 6 H 2.161292 3.440737 2.246158 1.079489 2.601537 7 H 3.379270 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683125 1.444158 2.375308 3.846981 10 O 3.896792 2.693470 3.585225 4.266483 4.703562 11 S 2.682782 1.879093 2.679778 3.030367 3.483686 12 C 2.842362 2.487585 1.526665 2.472056 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239701 15 H 3.949883 2.771799 4.630331 4.750871 4.401854 16 H 4.472835 3.500827 4.272145 4.796563 5.175668 17 C 4.107340 3.766766 2.503817 3.579638 5.087009 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673948 0.000000 10 O 5.282109 4.400890 3.026723 2.611168 0.000000 11 S 3.993172 3.580371 2.484771 1.701989 1.455947 12 C 3.326784 2.225739 3.462747 2.409419 3.449554 13 C 3.857132 3.488584 2.191856 2.945774 2.959615 14 C 5.078900 4.689172 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883975 3.826515 16 H 5.702497 5.014225 3.744191 4.795951 4.247157 17 C 4.236908 2.693762 4.661816 3.416189 4.371902 18 H 5.164705 3.775628 4.988185 4.328102 4.788313 19 H 4.401476 2.501919 5.587645 3.709979 5.061263 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335283 0.000000 15 H 4.051935 3.497055 2.132011 1.079891 0.000000 16 H 4.545330 2.800304 2.130837 1.080688 1.801279 17 C 4.229858 1.333318 2.506821 3.026777 4.106349 18 H 4.884153 2.129900 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107349 5.186645 16 17 18 19 16 H 0.000000 17 C 2.818791 0.000000 18 H 2.241822 1.082046 0.000000 19 H 3.856608 1.081053 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569235 1.1202929 0.9694646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8324663273 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\xp715\Desktop\TS comp\EX3\ext_exo_minPM6.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) = -0.323588164122E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11263 -1.03893 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79889 -0.78177 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51911 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01790 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20386 0.20429 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22821 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414666 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821079 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572380 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822544 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047227 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839184 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837231 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839294 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843087 Mulliken charges: 1 1 C -0.095630 2 C -0.414666 3 C 0.156557 4 C -0.250161 5 H 0.149665 6 H 0.164193 7 H 0.148919 8 H 0.178921 9 O -0.572380 10 O -0.652818 11 S 1.177456 12 C -0.047227 13 C 0.087792 14 C -0.360152 15 H 0.160816 16 H 0.162769 17 C -0.311675 18 H 0.160706 19 H 0.156913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054036 2 C -0.235745 3 C 0.305476 4 C -0.085968 9 O -0.572380 10 O -0.652818 11 S 1.177456 12 C -0.047227 13 C 0.087792 14 C -0.036568 17 C 0.005945 APT charges: 1 1 C -0.051593 2 C -0.547099 3 C 0.368528 4 C -0.365499 5 H 0.173200 6 H 0.202671 7 H 0.104671 8 H 0.170812 9 O -0.772965 10 O -0.714706 11 S 1.409580 12 C -0.046991 13 C 0.177835 14 C -0.468864 15 H 0.205954 16 H 0.175467 17 C -0.393173 18 H 0.170090 19 H 0.202088 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121607 2 C -0.376287 3 C 0.473199 4 C -0.162827 9 O -0.772965 10 O -0.714706 11 S 1.409580 12 C -0.046991 13 C 0.177835 14 C -0.087443 17 C -0.020995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5148 Z= 3.5004 Tot= 3.8880 N-N= 3.528324663273D+02 E-N=-6.337370966947D+02 KE=-3.453678357797D+01 Exact polarizability: 89.119 7.441 110.083 9.817 12.805 79.863 Approx polarizability: 63.224 7.775 92.972 9.993 9.855 63.901 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 --- -1.7027 -0.1547 -0.0911 0.1164 0.8507 1.2752 Low frequencies --- 55.6506 111.1802 177.5389 Diagonal vibrational polarizability: 31.2229227 11.5873471 24.4030280 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 -- 55.6505 111.1802 177.5389 Red. masses -- 4.0847 6.3252 5.3474 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3177 4.3191 4.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 6 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 7 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 9 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 10 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 11 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 12 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 13 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 16 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 17 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 18 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 19 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 4 5 6 A A A Frequencies -- 226.4631 293.3479 302.7750 Red. masses -- 7.0767 6.4111 3.2818 Frc consts -- 0.2138 0.3250 0.1773 IR Inten -- 14.5746 5.3023 5.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 4 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 5 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 6 1 -0.46 0.13 0.23 -0.39 -0.06 0.11 0.01 0.05 -0.01 7 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 8 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 9 8 0.07 -0.15 0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 10 8 0.01 0.27 0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 11 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 12 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 0.02 0.03 0.01 13 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 14 6 0.01 -0.09 0.09 0.18 -0.01 0.07 0.13 0.08 0.15 15 1 0.02 -0.13 0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 -0.05 -0.11 0.21 0.20 0.16 0.16 0.14 0.24 0.26 17 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 18 1 -0.05 -0.10 0.03 -0.04 -0.15 -0.26 -0.10 -0.35 -0.25 19 1 -0.10 -0.15 0.14 0.14 -0.17 -0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4659 363.7463 392.4496 Red. masses -- 3.5147 6.8657 2.6567 Frc consts -- 0.2471 0.5352 0.2411 IR Inten -- 0.9017 35.0087 2.4984 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 -0.06 0.02 -0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.22 0.30 -0.02 0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 8 1 -0.11 0.07 -0.04 0.02 0.06 -0.04 -0.13 0.10 -0.09 9 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 10 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 11 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 12 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 13 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 14 6 0.05 0.08 0.09 0.03 -0.19 -0.07 0.14 -0.04 0.08 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 17 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 18 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 10 11 12 A A A Frequencies -- 445.4335 470.7056 512.2589 Red. masses -- 3.3246 2.9837 3.6179 Frc consts -- 0.3886 0.3895 0.5593 IR Inten -- 12.2265 7.9647 10.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.22 2 6 -0.02 0.00 -0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.02 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 0.10 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 10 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 11 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 13 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 14 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 17 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 18 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 19 1 0.23 0.23 -0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0154 614.5868 618.3000 Red. masses -- 2.7374 1.8410 1.2964 Frc consts -- 0.5094 0.4097 0.2920 IR Inten -- 9.0257 6.3129 5.1486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 0.00 -0.02 -0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 0.05 0.10 0.00 -0.01 0.02 0.02 9 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 10 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 12 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 13 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 14 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 15 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 18 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 19 1 0.12 -0.07 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 17 18 A A A Frequencies -- 630.5033 698.1162 751.3128 Red. masses -- 6.4378 3.5342 4.7997 Frc consts -- 1.5079 1.0148 1.5963 IR Inten -- 59.7092 47.3413 3.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 10 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 11 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 0.00 -0.02 12 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 13 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 14 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 18 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 19 1 -0.05 0.10 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3566 837.6041 864.4872 Red. masses -- 2.3196 3.9202 1.8648 Frc consts -- 0.9220 1.6205 0.8211 IR Inten -- 14.0173 3.1092 15.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 13 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 18 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0745 948.8305 966.8993 Red. masses -- 1.7884 1.5847 1.5878 Frc consts -- 0.9154 0.8406 0.8746 IR Inten -- 7.2871 9.8358 3.2090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 0.18 0.05 -0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 6 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 13 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 14 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 18 1 -0.41 -0.20 -0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 19 1 0.47 -0.26 0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6160 1035.7288 1042.0078 Red. masses -- 1.3851 3.1641 1.4115 Frc consts -- 0.8652 1.9998 0.9030 IR Inten -- 14.8355 68.6431 131.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 6 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 -0.01 0.01 0.11 7 1 -0.03 0.01 0.00 0.45 -0.13 0.00 -0.09 0.10 -0.10 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.05 0.03 -0.06 9 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 10 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 13 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 15 1 0.34 0.28 -0.50 -0.08 0.11 -0.03 -0.08 -0.11 0.15 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.09 -0.10 -0.07 0.16 17 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 18 1 -0.08 -0.08 0.15 -0.32 -0.20 0.05 -0.28 -0.27 0.52 19 1 -0.10 -0.07 0.13 0.00 -0.26 0.32 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8740 1073.9670 1091.9131 Red. masses -- 2.0692 2.3557 1.9547 Frc consts -- 1.3721 1.6008 1.3731 IR Inten -- 9.5848 139.8375 117.2198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 2 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 3 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 4 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 5 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 6 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.21 7 1 0.02 -0.44 0.60 0.10 -0.27 0.33 0.11 -0.02 -0.03 8 1 -0.05 -0.35 0.27 0.23 0.34 -0.42 -0.45 -0.44 0.64 9 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 10 8 0.00 -0.10 0.05 -0.01 0.18 -0.10 0.00 0.15 -0.09 11 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 12 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 13 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 14 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 15 1 -0.02 -0.03 0.04 -0.10 0.08 0.00 0.00 -0.08 0.08 16 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 17 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 18 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 19 1 0.01 -0.08 0.10 0.10 -0.09 0.08 -0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1118.5068 1145.9551 1195.4157 Red. masses -- 1.7380 1.1683 1.4568 Frc consts -- 1.2811 0.9039 1.2266 IR Inten -- 52.3746 3.5770 5.9758 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 8 1 0.74 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 10 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 13 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 18 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.5860 1225.4058 1258.0126 Red. masses -- 1.5040 2.2694 1.8274 Frc consts -- 1.2730 2.0078 1.7039 IR Inten -- 20.5901 13.9371 41.9506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 13 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.4127 1312.6856 1330.4688 Red. masses -- 2.2559 2.4286 1.1565 Frc consts -- 2.2858 2.4656 1.2061 IR Inten -- 16.4439 0.2423 18.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 6 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 -0.01 0.00 0.00 7 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 8 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 13 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.04 0.01 15 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 16 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 17 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 18 1 -0.01 -0.01 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 19 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 40 41 42 A A A Frequencies -- 1350.8111 1736.7897 1790.9783 Red. masses -- 1.4491 8.5749 9.7413 Frc consts -- 1.5578 15.2396 18.4097 IR Inten -- 40.1845 6.4381 6.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 0.04 0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 -0.10 0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 0.14 -0.11 0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 13 6 -0.07 -0.06 -0.08 0.00 0.01 0.01 -0.29 0.54 0.12 14 6 0.05 -0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 15 1 -0.44 0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 0.05 0.32 0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 18 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 19 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4996 2705.5448 2720.1866 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0155 4.6043 4.6668 IR Inten -- 0.5064 55.5686 40.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 17 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.6981 2729.3689 2757.8186 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8048 IR Inten -- 78.8137 75.8396 100.4150 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 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 -0.01 -0.03 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9159 2781.0355 2789.7287 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9015 4.8095 4.8370 IR Inten -- 157.5002 169.3961 124.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.07 -0.43 -0.01 0.00 -0.03 0.02 -0.01 0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 17 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 18 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 19 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1330.024311610.954751861.58552 X 0.99511 -0.07530 0.06386 Y 0.07197 0.99600 0.05303 Z -0.06760 -0.04817 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05377 0.04653 Rotational constants (GHZ): 1.35692 1.12029 0.96946 Zero-point vibrational energy 353113.9 (Joules/Mol) 84.39625 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.07 159.96 255.44 325.83 422.06 (Kelvin) 435.63 497.05 523.35 564.65 640.88 677.24 737.03 808.61 884.25 889.59 907.15 1004.43 1080.97 1181.75 1205.12 1243.80 1341.05 1365.15 1391.15 1481.39 1490.18 1499.21 1526.36 1545.20 1571.02 1609.28 1648.77 1719.93 1724.50 1763.08 1810.00 1886.83 1888.66 1914.25 1943.51 2498.85 2576.82 2594.83 3892.67 3913.74 3918.79 3926.95 3967.88 3989.60 4001.28 4013.79 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.012 24.448 Vibration 1 0.596 1.975 4.606 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.584 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143725D-45 -45.842467 -105.556182 Total V=0 0.104794D+17 16.020337 36.888190 Vib (Bot) 0.234833D-59 -59.629241 -137.301401 Vib (Bot) 1 0.371251D+01 0.569668 1.311709 Vib (Bot) 2 0.184170D+01 0.265218 0.610687 Vib (Bot) 3 0.113226D+01 0.053946 0.124216 Vib (Bot) 4 0.871052D+00 -0.059956 -0.138054 Vib (Bot) 5 0.650704D+00 -0.186616 -0.429700 Vib (Bot) 6 0.627128D+00 -0.202644 -0.466604 Vib (Bot) 7 0.535625D+00 -0.271139 -0.624322 Vib (Bot) 8 0.502636D+00 -0.298747 -0.687890 Vib (Bot) 9 0.456659D+00 -0.340408 -0.783817 Vib (Bot) 10 0.386413D+00 -0.412948 -0.950849 Vib (Bot) 11 0.358130D+00 -0.445959 -1.026858 Vib (Bot) 12 0.317333D+00 -0.498485 -1.147804 Vib (Bot) 13 0.276002D+00 -0.559088 -1.287348 Vib (Bot) 14 0.239308D+00 -0.621043 -1.430004 Vib (Bot) 15 0.236945D+00 -0.625353 -1.439928 Vib (V=0) 0.171224D+03 2.233564 5.142971 Vib (V=0) 1 0.424603D+01 0.627983 1.445985 Vib (V=0) 2 0.240836D+01 0.381722 0.878947 Vib (V=0) 3 0.173775D+01 0.239986 0.552589 Vib (V=0) 4 0.150436D+01 0.177351 0.408365 Vib (V=0) 5 0.132062D+01 0.120778 0.278101 Vib (V=0) 6 0.130205D+01 0.114629 0.263943 Vib (V=0) 7 0.123273D+01 0.090868 0.209232 Vib (V=0) 8 0.120897D+01 0.082417 0.189771 Vib (V=0) 9 0.117715D+01 0.070833 0.163100 Vib (V=0) 10 0.113191D+01 0.053813 0.123910 Vib (V=0) 11 0.111503D+01 0.047285 0.108878 Vib (V=0) 12 0.109220D+01 0.038302 0.088193 Vib (V=0) 13 0.107112D+01 0.029838 0.068704 Vib (V=0) 14 0.105432D+01 0.022972 0.052894 Vib (V=0) 15 0.105330D+01 0.022553 0.051930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714923D+06 5.854259 13.479930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014599 0.000037027 -0.000011826 2 6 -0.000018526 -0.000030678 0.000024827 3 6 0.000005226 -0.000013428 -0.000030179 4 6 -0.000009564 -0.000035597 -0.000006055 5 1 0.000008571 0.000005242 0.000000238 6 1 0.000016048 -0.000003711 -0.000000380 7 1 -0.000002348 0.000004828 0.000010264 8 1 -0.000004756 0.000004433 0.000016889 9 8 0.000006870 0.000026460 0.000016422 10 8 -0.000029427 0.000013415 -0.000015119 11 16 0.000028462 -0.000012635 -0.000020573 12 6 0.000005721 0.000000311 0.000011513 13 6 -0.000002488 -0.000002084 -0.000015165 14 6 0.000018093 -0.000003268 0.000013122 15 1 -0.000001119 -0.000001096 -0.000001155 16 1 -0.000003910 -0.000000963 -0.000002344 17 6 -0.000001173 0.000011251 0.000012057 18 1 -0.000002415 -0.000000028 -0.000001711 19 1 0.000001333 0.000000520 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037027 RMS 0.000014439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031395 RMS 0.000008409 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 --- 0.00221 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04939 Eigenvalues --- 0.05622 0.05754 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09496 0.09669 0.09931 0.10452 Eigenvalues --- 0.10643 0.10689 0.13703 0.14380 0.15115 Eigenvalues --- 0.15568 0.16566 0.20020 0.25078 0.25909 Eigenvalues --- 0.26106 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28588 0.30253 0.32567 0.34546 Eigenvalues --- 0.36375 0.43388 0.48686 0.64536 0.77303 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 71.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095841 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 0.00000 0.00000 2.82109 R2 2.53731 -0.00003 0.00000 -0.00007 -0.00007 2.53725 R3 2.04668 -0.00001 0.00000 -0.00002 -0.00002 2.04666 R4 2.08722 -0.00001 0.00000 -0.00003 -0.00003 2.08719 R5 3.55097 0.00003 0.00000 0.00019 0.00019 3.55116 R6 2.85335 0.00000 0.00000 -0.00005 -0.00005 2.85330 R7 2.86184 0.00001 0.00000 0.00005 0.00005 2.86189 R8 2.09455 0.00000 0.00000 0.00004 0.00004 2.09459 R9 2.72906 -0.00001 0.00000 -0.00015 -0.00015 2.72892 R10 2.88498 0.00001 0.00000 0.00006 0.00006 2.88504 R11 2.03994 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R12 3.21629 0.00001 0.00000 0.00027 0.00027 3.21656 R13 2.75134 -0.00003 0.00000 -0.00009 -0.00009 2.75125 R14 2.80503 0.00001 0.00000 -0.00001 -0.00001 2.80502 R15 2.51961 0.00001 0.00000 0.00001 0.00001 2.51962 R16 2.52332 0.00002 0.00000 0.00004 0.00004 2.52336 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.04477 0.00000 0.00000 -0.00002 -0.00002 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02634 0.00001 0.00000 0.00004 0.00004 2.02638 A2 2.07132 -0.00001 0.00000 -0.00007 -0.00007 2.07125 A3 2.18550 0.00000 0.00000 0.00003 0.00003 2.18553 A4 1.98934 0.00000 0.00000 0.00000 0.00000 1.98935 A5 1.82994 -0.00002 0.00000 -0.00044 -0.00044 1.82951 A6 1.92227 0.00001 0.00000 0.00031 0.00031 1.92258 A7 1.92075 0.00001 0.00000 0.00023 0.00023 1.92098 A8 1.97260 -0.00001 0.00000 -0.00014 -0.00014 1.97246 A9 1.81539 0.00001 0.00000 0.00001 0.00001 1.81540 A10 2.00219 0.00000 0.00000 -0.00003 -0.00003 2.00216 A11 1.86372 -0.00001 0.00000 0.00018 0.00018 1.86389 A12 1.89817 0.00000 0.00000 -0.00008 -0.00008 1.89809 A13 1.80326 0.00000 0.00000 0.00006 0.00006 1.80332 A14 1.99556 -0.00001 0.00000 -0.00015 -0.00015 1.99541 A15 1.89126 0.00001 0.00000 0.00007 0.00007 1.89132 A16 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A17 2.19877 0.00000 0.00000 0.00003 0.00003 2.19880 A18 2.07740 0.00000 0.00000 -0.00003 -0.00003 2.07737 A19 2.03454 0.00000 0.00000 -0.00008 -0.00008 2.03446 A20 1.69169 0.00000 0.00000 0.00003 0.00003 1.69172 A21 1.86831 0.00002 0.00000 0.00030 0.00030 1.86861 A22 1.94285 -0.00001 0.00000 -0.00042 -0.00042 1.94242 A23 1.96112 -0.00001 0.00000 -0.00006 -0.00006 1.96106 A24 2.13026 0.00000 0.00000 -0.00001 -0.00001 2.13025 A25 2.19180 0.00001 0.00000 0.00007 0.00007 2.19187 A26 1.96096 0.00000 0.00000 0.00008 0.00008 1.96104 A27 2.13986 0.00000 0.00000 -0.00003 -0.00003 2.13983 A28 2.18231 0.00000 0.00000 -0.00005 -0.00005 2.18226 A29 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A30 2.15410 0.00000 0.00000 -0.00002 -0.00002 2.15408 A31 1.97156 0.00000 0.00000 0.00003 0.00003 1.97159 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97304 0.00000 0.00000 0.00000 0.00000 1.97305 D1 3.12386 -0.00001 0.00000 -0.00011 -0.00011 3.12375 D2 -1.05783 -0.00001 0.00000 -0.00012 -0.00012 -1.05795 D3 0.88558 0.00000 0.00000 -0.00019 -0.00019 0.88540 D4 -0.01128 0.00000 0.00000 -0.00024 -0.00024 -0.01152 D5 2.09021 0.00000 0.00000 -0.00024 -0.00024 2.08997 D6 -2.24955 0.00000 0.00000 -0.00032 -0.00032 -2.24987 D7 0.03655 0.00000 0.00000 -0.00024 -0.00024 0.03630 D8 -3.13262 0.00001 0.00000 -0.00017 -0.00017 -3.13278 D9 -3.11198 0.00000 0.00000 -0.00011 -0.00011 -3.11209 D10 0.00204 0.00000 0.00000 -0.00003 -0.00003 0.00201 D11 0.93719 0.00001 0.00000 0.00087 0.00087 0.93807 D12 2.94174 0.00000 0.00000 0.00051 0.00051 2.94225 D13 3.08361 0.00001 0.00000 0.00074 0.00074 3.08435 D14 -1.19502 0.00000 0.00000 0.00038 0.00038 -1.19465 D15 -1.08172 0.00000 0.00000 0.00070 0.00070 -1.08102 D16 0.92283 -0.00001 0.00000 0.00034 0.00034 0.92316 D17 -0.87385 0.00001 0.00000 0.00103 0.00103 -0.87282 D18 2.27856 0.00001 0.00000 0.00125 0.00125 2.27981 D19 -3.12128 0.00001 0.00000 0.00088 0.00088 -3.12040 D20 0.03113 0.00000 0.00000 0.00110 0.00110 0.03223 D21 1.07902 0.00000 0.00000 0.00066 0.00066 1.07968 D22 -2.05176 -0.00001 0.00000 0.00088 0.00088 -2.05088 D23 3.09552 0.00001 0.00000 0.00037 0.00037 3.09590 D24 -0.02055 0.00000 0.00000 0.00030 0.00030 -0.02025 D25 1.10915 0.00001 0.00000 0.00020 0.00020 1.10935 D26 -2.00693 0.00001 0.00000 0.00013 0.00013 -2.00680 D27 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D28 2.23882 0.00000 0.00000 0.00000 0.00000 2.23882 D29 -1.04372 0.00000 0.00000 0.00093 0.00093 -1.04280 D30 3.12156 0.00000 0.00000 0.00086 0.00086 3.12242 D31 0.99830 0.00001 0.00000 0.00096 0.00096 0.99926 D32 0.87913 0.00000 0.00000 0.00077 0.00077 0.87990 D33 -2.26568 0.00000 0.00000 0.00095 0.00095 -2.26473 D34 -3.14102 0.00000 0.00000 0.00053 0.00053 -3.14049 D35 -0.00265 0.00000 0.00000 0.00072 0.00072 -0.00193 D36 -1.14061 0.00000 0.00000 0.00057 0.00057 -1.14004 D37 1.99777 0.00000 0.00000 0.00075 0.00075 1.99852 D38 0.06342 -0.00001 0.00000 -0.00124 -0.00124 0.06218 D39 -1.88036 -0.00002 0.00000 -0.00147 -0.00147 -1.88183 D40 -0.00101 -0.00001 0.00000 -0.00125 -0.00125 -0.00226 D41 3.12946 0.00000 0.00000 -0.00148 -0.00148 3.12798 D42 -3.13925 -0.00001 0.00000 -0.00145 -0.00145 -3.14070 D43 -0.00878 0.00000 0.00000 -0.00168 -0.00168 -0.01046 D44 -3.13612 0.00000 0.00000 -0.00023 -0.00023 -3.13635 D45 -0.00786 0.00000 0.00000 -0.00022 -0.00022 -0.00808 D46 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D47 3.13007 0.00000 0.00000 -0.00001 -0.00001 3.13007 D48 -0.00248 0.00000 0.00000 -0.00017 -0.00017 -0.00265 D49 3.12008 0.00000 0.00000 -0.00012 -0.00012 3.11996 D50 -3.13186 0.00000 0.00000 0.00008 0.00008 -3.13177 D51 -0.00930 0.00000 0.00000 0.00013 0.00013 -0.00917 Item Value Threshold Converged? 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 15:43:06 2017.