Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 28-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.0575 -0.59262 -0.00611 C 1.78441 -1.15126 0.11547 C 0.66481 -0.32665 0.31981 C 0.83888 1.06982 0.3798 C 2.11972 1.62292 0.25395 C 3.22814 0.79439 0.06939 H 3.92115 -1.23858 -0.15888 H 1.66111 -2.23118 0.05964 H 2.25217 2.70344 0.29804 H 4.22283 1.22692 -0.02119 S -2.35162 -0.52081 -0.75452 O -1.47777 0.87276 -0.736 O -3.42185 -0.52105 0.24584 C -0.36709 1.95318 0.52865 H -0.79404 1.92095 1.54954 H -0.17458 3.00928 0.25126 C -0.47345 -1.07069 0.63476 H -0.52543 -2.11147 0.26449 H -0.70569 -1.1443 1.7207 Add virtual bond connecting atoms C14 and O12 Dist= 3.78D+00. The following ModRedundant input section has been read: B 12 14 F B 11 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,17) 1.3959 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,14) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.645 estimate D2E/DX2 ! ! R14 R(11,13) 1.465 estimate D2E/DX2 ! ! R15 R(11,17) 2.4 Frozen ! ! R16 R(12,14) 2.0001 Frozen ! ! R17 R(14,15) 1.107 estimate D2E/DX2 ! ! R18 R(14,16) 1.1088 estimate D2E/DX2 ! ! R19 R(17,18) 1.1059 estimate D2E/DX2 ! ! R20 R(17,19) 1.1129 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.215 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8758 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9091 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2987 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.7402 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9592 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3039 estimate D2E/DX2 ! ! A8 A(2,3,17) 111.6946 estimate D2E/DX2 ! ! A9 A(4,3,17) 128.2891 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0408 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.208 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7129 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2313 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9402 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8283 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0516 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0474 estimate D2E/DX2 ! ! A19 A(12,11,13) 112.3661 estimate D2E/DX2 ! ! A20 A(11,12,14) 139.4421 estimate D2E/DX2 ! ! A21 A(4,14,12) 93.7556 estimate D2E/DX2 ! ! A22 A(4,14,15) 112.5723 estimate D2E/DX2 ! ! A23 A(4,14,16) 113.3235 estimate D2E/DX2 ! ! A24 A(12,14,15) 110.6831 estimate D2E/DX2 ! ! A25 A(12,14,16) 116.9211 estimate D2E/DX2 ! ! A26 A(15,14,16) 108.9899 estimate D2E/DX2 ! ! A27 A(3,17,18) 117.6737 estimate D2E/DX2 ! ! A28 A(3,17,19) 115.1872 estimate D2E/DX2 ! ! A29 A(18,17,19) 104.752 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2497 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.7507 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.6647 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6227 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.7173 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.463 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.197 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9734 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -170.1475 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.5266 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 9.3524 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8337 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 176.9329 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 168.638 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -13.5954 estimate D2E/DX2 ! ! D17 D(2,3,17,18) -26.7057 estimate D2E/DX2 ! ! D18 D(2,3,17,19) 97.6529 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 163.1686 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -72.4728 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0292 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 179.8433 estimate D2E/DX2 ! ! D23 D(14,4,5,6) -177.7616 estimate D2E/DX2 ! ! D24 D(14,4,5,9) 2.1108 estimate D2E/DX2 ! ! D25 D(3,4,14,12) -40.4206 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 73.8225 estimate D2E/DX2 ! ! D27 D(3,4,14,16) -161.9151 estimate D2E/DX2 ! ! D28 D(5,4,14,12) 137.3305 estimate D2E/DX2 ! ! D29 D(5,4,14,15) -108.4263 estimate D2E/DX2 ! ! D30 D(5,4,14,16) 15.836 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.7607 estimate D2E/DX2 ! ! D32 D(4,5,6,10) -179.5792 estimate D2E/DX2 ! ! D33 D(9,5,6,1) -179.1119 estimate D2E/DX2 ! ! D34 D(9,5,6,10) 0.5482 estimate D2E/DX2 ! ! D35 D(13,11,12,14) 58.3968 estimate D2E/DX2 ! ! D36 D(11,12,14,4) 79.1098 estimate D2E/DX2 ! ! D37 D(11,12,14,15) -36.7365 estimate D2E/DX2 ! ! D38 D(11,12,14,16) -162.3138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057504 -0.592621 -0.006113 2 6 0 1.784412 -1.151262 0.115474 3 6 0 0.664808 -0.326646 0.319807 4 6 0 0.838880 1.069825 0.379802 5 6 0 2.119724 1.622919 0.253951 6 6 0 3.228141 0.794389 0.069388 7 1 0 3.921153 -1.238582 -0.158875 8 1 0 1.661107 -2.231180 0.059638 9 1 0 2.252167 2.703438 0.298043 10 1 0 4.222828 1.226925 -0.021189 11 16 0 -2.351621 -0.520814 -0.754523 12 8 0 -1.477768 0.872762 -0.735996 13 8 0 -3.421846 -0.521045 0.245841 14 6 0 -0.367087 1.953183 0.528651 15 1 0 -0.794036 1.920951 1.549541 16 1 0 -0.174584 3.009283 0.251263 17 6 0 -0.473448 -1.070694 0.634756 18 1 0 -0.525429 -2.111474 0.264492 19 1 0 -0.705692 -1.144300 1.720701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429395 1.405438 0.000000 4 C 2.799098 2.428400 1.408557 0.000000 5 C 2.419852 2.797801 2.433500 1.400826 0.000000 6 C 1.399505 2.423228 2.808933 2.425034 1.396107 7 H 1.089262 2.156051 3.415340 3.888357 3.406429 8 H 2.153862 1.088368 2.165075 3.416899 3.886151 9 H 3.406623 3.887266 3.420759 2.161656 1.089498 10 H 2.160776 3.408859 3.897354 3.411243 2.157675 11 S 5.461127 4.273304 3.207917 3.741139 5.060191 12 O 4.821698 3.932365 2.672814 2.578894 3.805874 13 O 6.484642 5.245883 4.091944 4.550011 5.941855 14 C 4.300571 3.799637 2.511184 1.502276 2.523641 15 H 4.855148 4.259511 2.948248 2.181541 3.202714 16 H 4.846272 4.600678 3.440596 2.192060 2.680646 17 C 3.620344 2.318206 1.395861 2.523693 3.758338 18 H 3.900968 2.505909 2.146004 3.463423 4.576312 19 H 4.177066 2.962672 2.123519 3.014310 4.218037 6 7 8 9 10 6 C 0.000000 7 H 2.159940 0.000000 8 H 3.407310 2.478065 0.000000 9 H 2.156218 4.305091 4.975605 0.000000 10 H 1.088436 2.487708 4.304351 2.483043 0.000000 11 S 5.791574 6.341741 4.437364 5.718265 6.842204 12 O 4.774973 5.825735 4.485536 4.281708 5.756142 13 O 6.781138 7.389065 5.366157 6.526441 7.846512 14 C 3.805179 5.389718 4.673589 2.734329 4.679433 15 H 4.431467 5.927423 5.048537 3.384950 5.302621 16 H 4.064157 5.915034 5.555982 2.446395 4.752711 17 C 4.183293 4.468843 2.496761 4.667593 5.269186 18 H 4.750936 4.551184 2.199372 5.558735 5.811408 19 H 4.686192 4.994937 3.089042 5.057467 5.739965 11 12 13 14 15 11 S 0.000000 12 O 1.644998 0.000000 13 O 1.464961 2.585757 0.000000 14 C 3.421340 2.000063 3.941235 0.000000 15 H 3.700946 2.605737 3.816852 1.107041 0.000000 16 H 4.267631 2.690295 4.796661 1.108760 1.803805 17 C 2.400000 2.581597 3.024305 3.027606 3.144765 18 H 2.627464 3.288403 3.304398 4.076308 4.240748 19 H 3.037195 3.271086 3.152959 3.336171 3.071296 16 17 18 19 16 H 0.000000 17 C 4.108844 0.000000 18 H 5.132779 1.105903 0.000000 19 H 4.437744 1.112938 1.757403 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 2.940679 -1.131292 -0.236288 2 6 0 1.619131 -1.502875 0.014835 3 6 0 0.642802 -0.523669 0.266220 4 6 0 1.008161 0.836454 0.241517 5 6 0 2.336246 1.201306 -0.014191 6 6 0 3.302708 0.220550 -0.244802 7 1 0 3.692896 -1.896209 -0.424869 8 1 0 1.346940 -2.556620 0.023635 9 1 0 2.616526 2.253921 -0.035444 10 1 0 4.335105 0.507148 -0.436408 11 16 0 -2.453519 -0.339586 -0.552097 12 8 0 -1.401366 0.919044 -0.673935 13 8 0 -3.423754 -0.152397 0.529436 14 6 0 -0.050276 1.883596 0.441612 15 1 0 -0.388077 1.950741 1.493716 16 1 0 0.258287 2.891171 0.096748 17 6 0 -0.553992 -1.089868 0.708408 18 1 0 -0.777599 -2.127046 0.396507 19 1 0 -0.699572 -1.088118 1.811782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3091120 0.5982097 0.5125212 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 333.0538829505 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=1902639. 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) = 0.932231003628E-01 A.U. after 24 cycles NFock= 23 Conv=0.60D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.12764 -1.10605 -1.00113 -0.99419 -0.96528 Alpha occ. eigenvalues -- -0.88984 -0.83488 -0.78308 -0.75228 -0.71139 Alpha occ. eigenvalues -- -0.62398 -0.58890 -0.58131 -0.56359 -0.54003 Alpha occ. eigenvalues -- -0.52416 -0.52167 -0.51408 -0.49375 -0.48532 Alpha occ. eigenvalues -- -0.46147 -0.44919 -0.44372 -0.41841 -0.39876 Alpha occ. eigenvalues -- -0.37494 -0.36315 -0.34577 -0.29153 Alpha virt. eigenvalues -- -0.05156 -0.02297 0.01148 0.02629 0.03565 Alpha virt. eigenvalues -- 0.06491 0.09498 0.12601 0.15276 0.16825 Alpha virt. eigenvalues -- 0.17178 0.17634 0.18134 0.18492 0.18876 Alpha virt. eigenvalues -- 0.19419 0.20512 0.20810 0.21129 0.21283 Alpha virt. eigenvalues -- 0.21923 0.21967 0.22441 0.22495 0.22688 Alpha virt. eigenvalues -- 0.23029 0.25286 0.25942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.274591 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.739188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083875 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847685 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.787280 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.728764 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.648076 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.817627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861634 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.872531 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.633999 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850516 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.813971 Mulliken charges: 1 1 C -0.063429 2 C -0.274591 3 C 0.260812 4 C -0.195445 5 C -0.083875 6 C -0.218258 7 H 0.138807 8 H 0.159937 9 H 0.138124 10 H 0.152315 11 S 1.212720 12 O -0.728764 13 O -0.648076 14 C 0.182373 15 H 0.138366 16 H 0.127469 17 C -0.633999 18 H 0.149484 19 H 0.186029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075378 2 C -0.114654 3 C 0.260812 4 C -0.195445 5 C 0.054249 6 C -0.065943 11 S 1.212720 12 O -0.728764 13 O -0.648076 14 C 0.448208 17 C -0.298486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8905 Y= 0.0097 Z= -1.1057 Tot= 3.0948 N-N= 3.330538829505D+02 E-N=-5.957367286393D+02 KE=-3.388565650659D+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 -0.007797609 -0.011075843 -0.001118709 2 6 0.037195773 -0.000101379 -0.013566592 3 6 0.014461473 0.007845192 0.005979338 4 6 -0.042609123 0.019455167 -0.000761959 5 6 0.012606369 0.000685622 -0.007870839 6 6 -0.003777127 0.012827310 0.001802719 7 1 0.000407674 0.000100123 0.000526711 8 1 0.001188198 -0.000309811 0.000036866 9 1 0.000378109 -0.000251905 -0.000010615 10 1 -0.000430483 -0.000177573 0.000664316 11 16 0.078190419 0.057262005 0.078055868 12 8 -0.012023757 0.014755830 0.004702401 13 8 0.006394187 -0.006048864 -0.017401067 14 6 0.032386457 -0.046203408 0.001473887 15 1 -0.017147382 -0.011298875 -0.018745114 16 1 -0.018917854 -0.013954408 -0.017132953 17 6 -0.070869577 -0.042727784 -0.003599931 18 1 0.002659558 0.007090635 0.003392838 19 1 -0.012295305 0.012127968 -0.016427166 ------------------------------------------------------------------- Cartesian Forces: Max 0.078190419 RMS 0.024138785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.087788791 RMS 0.021072151 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00308 0.01334 0.01633 0.02024 0.02069 Eigenvalues --- 0.02082 0.02088 0.02105 0.02117 0.02119 Eigenvalues --- 0.02129 0.02144 0.02932 0.04964 0.07238 Eigenvalues --- 0.08793 0.10525 0.12464 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22449 0.23347 0.24364 0.24676 0.24991 Eigenvalues --- 0.25000 0.31987 0.32291 0.32732 0.32915 Eigenvalues --- 0.33038 0.34871 0.34898 0.34994 0.35002 Eigenvalues --- 0.41115 0.41520 0.43383 0.44724 0.45318 Eigenvalues --- 0.45847 0.46189 0.46207 0.895581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.45756335D-02 EMin= 3.07895116D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.13172957 RMS(Int)= 0.00933679 Iteration 2 RMS(Cart)= 0.01305439 RMS(Int)= 0.00150611 Iteration 3 RMS(Cart)= 0.00007387 RMS(Int)= 0.00150547 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00150547 Iteration 1 RMS(Cart)= 0.00036152 RMS(Int)= 0.00004335 Iteration 2 RMS(Cart)= 0.00001325 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.00923 0.00000 -0.01141 -0.01112 2.62613 R2 2.64468 0.00327 0.00000 0.00256 0.00290 2.64758 R3 2.05841 0.00019 0.00000 0.00029 0.00029 2.05870 R4 2.65589 0.03203 0.00000 0.04101 0.04097 2.69686 R5 2.05672 0.00017 0.00000 0.00026 0.00026 2.05698 R6 2.66179 0.03382 0.00000 0.04381 0.04297 2.70475 R7 2.63779 0.05657 0.00000 0.06874 0.06941 2.70720 R8 2.64718 0.01184 0.00000 0.01478 0.01450 2.66168 R9 2.83889 -0.02276 0.00000 -0.03814 -0.03966 2.79923 R10 2.63826 -0.00974 0.00000 -0.01292 -0.01288 2.62538 R11 2.05885 -0.00020 0.00000 -0.00031 -0.00031 2.05854 R12 2.05685 -0.00052 0.00000 -0.00079 -0.00079 2.05606 R13 3.10860 -0.07843 0.00000 -0.10028 -0.10040 3.00819 R14 2.76837 -0.01655 0.00000 -0.01117 -0.01117 2.75720 R15 4.53534 -0.04634 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.08589 0.00000 0.00000 0.00000 3.77957 R17 2.09201 -0.01034 0.00000 -0.01654 -0.01654 2.07547 R18 2.09525 -0.01229 0.00000 -0.01974 -0.01974 2.07552 R19 2.08985 -0.00793 0.00000 -0.01265 -0.01265 2.07721 R20 2.10315 -0.01427 0.00000 -0.02316 -0.02316 2.07999 A1 2.09815 0.00207 0.00000 0.00016 0.00024 2.09839 A2 2.09223 -0.00072 0.00000 0.00079 0.00075 2.09298 A3 2.09281 -0.00136 0.00000 -0.00095 -0.00099 2.09182 A4 2.09961 0.00897 0.00000 0.01985 0.01954 2.11915 A5 2.08986 -0.00570 0.00000 -0.01321 -0.01306 2.07680 A6 2.09368 -0.00327 0.00000 -0.00661 -0.00646 2.08723 A7 2.08225 -0.01733 0.00000 -0.02970 -0.02976 2.05248 A8 1.94944 0.00779 0.00000 0.01562 0.01714 1.96658 A9 2.23907 0.01019 0.00000 0.01837 0.01658 2.25565 A10 2.09511 -0.00547 0.00000 -0.00701 -0.00574 2.08937 A11 2.08057 0.03947 0.00000 0.07321 0.06871 2.14929 A12 2.10684 -0.03392 0.00000 -0.06570 -0.06258 2.04426 A13 2.09843 0.00982 0.00000 0.01844 0.01763 2.11606 A14 2.09335 -0.00450 0.00000 -0.00810 -0.00771 2.08564 A15 2.09140 -0.00532 0.00000 -0.01033 -0.00994 2.08146 A16 2.09265 0.00192 0.00000 -0.00179 -0.00196 2.09069 A17 2.09530 -0.00088 0.00000 0.00111 0.00120 2.09649 A18 2.09522 -0.00104 0.00000 0.00069 0.00077 2.09600 A19 1.96116 0.02461 0.00000 0.04866 0.04866 2.00982 A20 2.43372 -0.08779 0.00000 -0.17791 -0.18199 2.25173 A21 1.63634 0.02776 0.00000 0.05068 0.04532 1.68166 A22 1.96476 0.00706 0.00000 0.04083 0.04054 2.00530 A23 1.97787 0.00497 0.00000 0.03613 0.03810 2.01597 A24 1.93178 -0.02052 0.00000 -0.06857 -0.06975 1.86203 A25 2.04066 -0.02734 0.00000 -0.08758 -0.08619 1.95447 A26 1.90223 0.00908 0.00000 0.02926 0.02324 1.92547 A27 2.05379 -0.00249 0.00000 0.00083 0.00006 2.05385 A28 2.01040 0.01485 0.00000 0.04796 0.04719 2.05759 A29 1.82827 0.00165 0.00000 0.01637 0.01525 1.84352 D1 -0.00436 -0.00074 0.00000 -0.00393 -0.00401 -0.00837 D2 -3.13724 -0.00130 0.00000 -0.00741 -0.00751 3.13844 D3 3.13574 -0.00056 0.00000 -0.00294 -0.00292 3.13282 D4 0.00286 -0.00112 0.00000 -0.00642 -0.00642 -0.00356 D5 -0.01087 -0.00001 0.00000 0.00048 0.00055 -0.01031 D6 3.13666 -0.00030 0.00000 -0.00158 -0.00143 3.13522 D7 3.13222 -0.00019 0.00000 -0.00051 -0.00054 3.13168 D8 -0.00344 -0.00048 0.00000 -0.00257 -0.00252 -0.00596 D9 0.01699 0.00067 0.00000 0.00278 0.00260 0.01959 D10 -2.96963 -0.00451 0.00000 -0.02582 -0.02581 -2.99544 D11 -3.13333 0.00122 0.00000 0.00623 0.00608 -3.12725 D12 0.16323 -0.00396 0.00000 -0.02237 -0.02232 0.14091 D13 -0.01455 -0.00005 0.00000 0.00156 0.00194 -0.01261 D14 3.08806 0.00161 0.00000 0.01472 0.01539 3.10345 D15 2.94329 0.00519 0.00000 0.03405 0.03474 2.97803 D16 -0.23728 0.00685 0.00000 0.04720 0.04819 -0.18910 D17 -0.46610 0.00352 0.00000 0.03622 0.03635 -0.42976 D18 1.70437 0.01784 0.00000 0.10681 0.10764 1.81200 D19 2.84783 0.00084 0.00000 0.00978 0.00895 2.85678 D20 -1.26489 0.01516 0.00000 0.08036 0.08024 -1.18465 D21 -0.00051 -0.00041 0.00000 -0.00457 -0.00497 -0.00548 D22 3.13886 0.00103 0.00000 0.00440 0.00403 -3.14029 D23 -3.10253 -0.00376 0.00000 -0.02109 -0.02052 -3.12305 D24 0.03684 -0.00233 0.00000 -0.01212 -0.01152 0.02532 D25 -0.70547 -0.00563 0.00000 -0.02578 -0.02386 -0.72933 D26 1.28845 -0.01317 0.00000 -0.06696 -0.06779 1.22065 D27 -2.82595 0.00873 0.00000 0.03417 0.03605 -2.78990 D28 2.39687 -0.00329 0.00000 -0.01117 -0.00952 2.38734 D29 -1.89240 -0.01083 0.00000 -0.05234 -0.05346 -1.94586 D30 0.27639 0.01106 0.00000 0.04879 0.05038 0.32678 D31 0.01328 0.00058 0.00000 0.00379 0.00396 0.01724 D32 -3.13425 0.00088 0.00000 0.00585 0.00595 -3.12830 D33 -3.12609 -0.00085 0.00000 -0.00517 -0.00502 -3.13111 D34 0.00957 -0.00055 0.00000 -0.00311 -0.00303 0.00654 D35 1.01922 0.01336 0.00000 0.08430 0.08430 1.10351 D36 1.38073 0.00108 0.00000 0.00349 0.00186 1.38258 D37 -0.64117 -0.01395 0.00000 -0.04671 -0.04263 -0.68380 D38 -2.83291 0.01436 0.00000 0.04630 0.04083 -2.79209 Item Value Threshold Converged? Maximum Force 0.088658 0.000450 NO RMS Force 0.018503 0.000300 NO Maximum Displacement 0.547907 0.001800 NO RMS Displacement 0.130832 0.001200 NO Predicted change in Energy=-4.307274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.114577 -0.571079 0.030404 2 6 0 1.867674 -1.177299 0.125115 3 6 0 0.678126 -0.408572 0.300338 4 6 0 0.810479 1.015691 0.350932 5 6 0 2.086460 1.602473 0.244046 6 6 0 3.227506 0.823857 0.096045 7 1 0 4.007731 -1.182134 -0.094947 8 1 0 1.802944 -2.262410 0.068649 9 1 0 2.183298 2.686750 0.284212 10 1 0 4.205212 1.296296 0.027655 11 16 0 -2.405463 -0.352407 -0.557784 12 8 0 -1.541682 0.963397 -0.795652 13 8 0 -3.456500 -0.231105 0.446922 14 6 0 -0.345730 1.932404 0.481445 15 1 0 -0.844991 1.910541 1.459453 16 1 0 -0.164617 2.969572 0.168749 17 6 0 -0.471005 -1.221879 0.565555 18 1 0 -0.452207 -2.262794 0.212846 19 1 0 -0.842598 -1.266250 1.600667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389691 0.000000 3 C 2.456739 1.427118 0.000000 4 C 2.815927 2.444966 1.431294 0.000000 5 C 2.413917 2.790903 2.455784 1.408498 0.000000 6 C 1.401039 2.419631 2.839006 2.437989 1.389292 7 H 1.089415 2.151348 3.441064 3.905338 3.400034 8 H 2.140664 1.088506 2.180736 3.436658 3.879235 9 H 3.397815 3.880180 3.441921 2.163682 1.089333 10 H 2.162541 3.404740 3.926992 3.421617 2.151669 11 S 5.555594 4.405280 3.201258 3.611058 4.964057 12 O 4.971693 4.129660 2.830378 2.617260 3.827898 13 O 6.593035 5.417164 4.141028 4.446439 5.841881 14 C 4.294717 3.833586 2.561494 1.481288 2.465920 15 H 4.886594 4.321315 3.006945 2.184069 3.188342 16 H 4.827884 4.618295 3.484163 2.191267 2.634763 17 C 3.683249 2.380208 1.432589 2.587466 3.823736 18 H 3.951852 2.562781 2.173350 3.515951 4.624510 19 H 4.313725 3.087189 2.176940 3.082492 4.318492 6 7 8 9 10 6 C 0.000000 7 H 2.160840 0.000000 8 H 3.399290 2.460660 0.000000 9 H 2.143862 4.294249 4.968432 0.000000 10 H 1.088018 2.489306 4.293828 2.467250 0.000000 11 S 5.791497 6.483188 4.663820 5.567958 6.838274 12 O 4.853839 5.990849 4.726454 4.243999 5.815105 13 O 6.775839 7.544059 5.650756 6.351981 7.823718 14 C 3.761041 5.383791 4.731138 2.646492 4.617536 15 H 4.430011 5.960681 5.134142 3.339794 5.285064 16 H 4.014459 5.891917 5.590613 2.367704 4.681364 17 C 4.252583 4.527353 2.549601 4.733059 5.338309 18 H 4.804306 4.599306 2.259757 5.607938 5.864552 19 H 4.816450 5.138860 3.215324 5.149301 5.875491 11 12 13 14 15 11 S 0.000000 12 O 1.591866 0.000000 13 O 1.459049 2.576305 0.000000 14 C 3.246977 2.000063 3.789307 0.000000 15 H 3.409582 2.543218 3.525882 1.098290 0.000000 16 H 4.072443 2.617464 4.599805 1.098316 1.802879 17 C 2.400000 2.788308 3.147838 3.157890 3.278867 18 H 2.838778 3.551384 3.634326 4.205137 4.373218 19 H 2.817191 3.346996 3.038937 3.425044 3.179929 16 17 18 19 16 H 0.000000 17 C 4.221326 0.000000 18 H 5.240450 1.099210 0.000000 19 H 4.522415 1.100685 1.752584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069614 -0.982223 -0.213703 2 6 0 1.785581 -1.486356 -0.045330 3 6 0 0.674357 -0.625005 0.199461 4 6 0 0.924008 0.783719 0.241567 5 6 0 2.234688 1.266186 0.059332 6 6 0 3.298457 0.398770 -0.155418 7 1 0 3.901592 -1.662740 -0.391285 8 1 0 1.630249 -2.562461 -0.097428 9 1 0 2.420940 2.338942 0.093264 10 1 0 4.305387 0.791146 -0.281577 11 16 0 -2.439770 -0.316704 -0.475235 12 8 0 -1.488081 0.926205 -0.764203 13 8 0 -3.416631 -0.115440 0.589688 14 6 0 -0.144728 1.790080 0.439697 15 1 0 -0.585703 1.804281 1.445470 16 1 0 0.100810 2.810623 0.116429 17 6 0 -0.519078 -1.344173 0.532360 18 1 0 -0.605165 -2.381672 0.179588 19 1 0 -0.831480 -1.362948 1.587613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3209057 0.5933880 0.5054551 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 331.8324283885 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.022222 0.001243 -0.015377 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.546095674152E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008300610 -0.011338580 -0.001050765 2 6 0.015564203 0.006985090 -0.009438376 3 6 0.002306806 0.000919299 0.012475254 4 6 -0.035094591 -0.001342864 -0.000817554 5 6 0.011870156 -0.000681894 -0.007355925 6 6 -0.003395996 0.012450317 0.001479182 7 1 0.000544959 0.000025484 0.000549556 8 1 -0.000919225 0.000013301 0.000509184 9 1 0.000001171 0.000672304 -0.000206471 10 1 0.000143756 -0.000292020 0.000508630 11 16 0.067691432 0.025923057 0.035562034 12 8 0.006119060 0.014381899 0.031309343 13 8 0.009820351 -0.006286997 -0.007876007 14 6 0.011845614 -0.046320450 -0.007685607 15 1 -0.014804930 -0.009592847 -0.014788541 16 1 -0.013350443 -0.009318941 -0.013724975 17 6 -0.046217527 0.004571348 -0.006919125 18 1 -0.000958817 0.009702797 -0.001441829 19 1 -0.002865369 0.009529700 -0.011088009 ------------------------------------------------------------------- Cartesian Forces: Max 0.067691432 RMS 0.016824679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.070721018 RMS 0.013610717 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-02 DEPred=-4.31D-02 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1099D+00 Trust test= 8.96D-01 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.01312 0.01600 0.02038 0.02064 Eigenvalues --- 0.02075 0.02088 0.02105 0.02117 0.02119 Eigenvalues --- 0.02129 0.02309 0.02719 0.04537 0.06254 Eigenvalues --- 0.09205 0.10361 0.12576 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.20251 Eigenvalues --- 0.21999 0.22564 0.24341 0.24549 0.24971 Eigenvalues --- 0.30007 0.32019 0.32394 0.32755 0.32882 Eigenvalues --- 0.33142 0.34873 0.34898 0.34994 0.35002 Eigenvalues --- 0.39524 0.41446 0.42880 0.44787 0.45376 Eigenvalues --- 0.45831 0.46126 0.61846 0.893071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.65288599D-02 EMin= 3.56756648D-03 Quartic linear search produced a step of 0.72837. Iteration 1 RMS(Cart)= 0.15566677 RMS(Int)= 0.03219063 Iteration 2 RMS(Cart)= 0.07093091 RMS(Int)= 0.00672861 Iteration 3 RMS(Cart)= 0.00245872 RMS(Int)= 0.00637116 Iteration 4 RMS(Cart)= 0.00003163 RMS(Int)= 0.00637114 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00637114 Iteration 1 RMS(Cart)= 0.00103802 RMS(Int)= 0.00015349 Iteration 2 RMS(Cart)= 0.00005117 RMS(Int)= 0.00015703 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00015738 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62613 -0.00719 -0.00810 -0.01924 -0.02663 2.59951 R2 2.64758 0.00767 0.00211 0.02401 0.02712 2.67470 R3 2.05870 0.00037 0.00021 0.00136 0.00157 2.06027 R4 2.69686 0.00640 0.02984 0.01325 0.04285 2.73971 R5 2.05698 0.00001 0.00019 0.00002 0.00020 2.05718 R6 2.70475 -0.00873 0.03130 -0.03530 -0.00726 2.69749 R7 2.70720 0.00346 0.05055 0.00244 0.05365 2.76085 R8 2.66168 0.00877 0.01056 0.02394 0.03380 2.69548 R9 2.79923 -0.02499 -0.02889 -0.09928 -0.13204 2.66719 R10 2.62538 -0.00672 -0.00938 -0.01748 -0.02657 2.59881 R11 2.05854 0.00066 -0.00023 0.00257 0.00234 2.06088 R12 2.05606 -0.00003 -0.00058 0.00001 -0.00056 2.05550 R13 3.00819 -0.05040 -0.07313 -0.14491 -0.21658 2.79161 R14 2.75720 -0.01302 -0.00814 -0.02010 -0.02823 2.72897 R15 4.53534 -0.05524 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.07072 0.00000 0.00000 0.00000 3.77957 R17 2.07547 -0.00625 -0.01205 -0.02223 -0.03427 2.04120 R18 2.07552 -0.00709 -0.01438 -0.02520 -0.03957 2.03594 R19 2.07721 -0.00874 -0.00921 -0.03275 -0.04196 2.03524 R20 2.07999 -0.00984 -0.01687 -0.03610 -0.05297 2.02702 A1 2.09839 0.00008 0.00018 0.00171 0.00197 2.10036 A2 2.09298 0.00029 0.00055 0.00126 0.00168 2.09466 A3 2.09182 -0.00037 -0.00072 -0.00298 -0.00382 2.08800 A4 2.11915 0.00175 0.01423 0.00315 0.01616 2.13530 A5 2.07680 0.00011 -0.00951 0.00633 -0.00270 2.07410 A6 2.08723 -0.00187 -0.00470 -0.00961 -0.01387 2.07336 A7 2.05248 -0.00174 -0.02168 -0.00499 -0.02689 2.02559 A8 1.96658 0.01562 0.01248 0.08191 0.09911 2.06569 A9 2.25565 -0.01384 0.01208 -0.07739 -0.07003 2.18562 A10 2.08937 0.00123 -0.00418 0.01012 0.00853 2.09790 A11 2.14929 0.00061 0.05005 -0.02352 0.01579 2.16508 A12 2.04426 -0.00182 -0.04558 0.01372 -0.02405 2.02021 A13 2.11606 0.00019 0.01284 -0.00418 0.00658 2.12264 A14 2.08564 -0.00014 -0.00561 0.00156 -0.00305 2.08259 A15 2.08146 -0.00006 -0.00724 0.00272 -0.00352 2.07794 A16 2.09069 -0.00156 -0.00143 -0.00646 -0.00822 2.08247 A17 2.09649 0.00049 0.00087 0.00111 0.00214 2.09863 A18 2.09600 0.00107 0.00056 0.00532 0.00604 2.10204 A19 2.00982 0.01287 0.03544 0.05500 0.09044 2.10026 A20 2.25173 -0.02933 -0.13256 -0.12421 -0.27045 1.98128 A21 1.68166 0.01601 0.03301 0.04302 0.06583 1.74749 A22 2.00530 0.00284 0.02953 0.04840 0.06545 2.07075 A23 2.01597 0.00870 0.02775 0.09215 0.11223 2.12820 A24 1.86203 -0.00949 -0.05081 -0.06113 -0.11400 1.74803 A25 1.95447 -0.02687 -0.06278 -0.21461 -0.26839 1.68607 A26 1.92547 0.00545 0.01692 0.05326 0.03318 1.95865 A27 2.05385 0.00118 0.00004 0.02384 0.01878 2.07263 A28 2.05759 0.00207 0.03437 0.01771 0.04702 2.10461 A29 1.84352 0.00489 0.01111 0.05390 0.05865 1.90217 D1 -0.00837 0.00012 -0.00292 0.00043 -0.00318 -0.01154 D2 3.13844 0.00168 -0.00547 0.02969 0.02323 -3.12151 D3 3.13282 -0.00111 -0.00213 -0.02013 -0.02231 3.11051 D4 -0.00356 0.00045 -0.00467 0.00913 0.00410 0.00054 D5 -0.01031 -0.00118 0.00040 -0.02146 -0.02071 -0.03103 D6 3.13522 -0.00087 -0.00104 -0.01367 -0.01410 3.12112 D7 3.13168 0.00005 -0.00039 -0.00092 -0.00165 3.13003 D8 -0.00596 0.00036 -0.00184 0.00687 0.00496 -0.00101 D9 0.01959 0.00189 0.00189 0.03777 0.03927 0.05885 D10 -2.99544 0.00265 -0.01880 0.04728 0.02657 -2.96887 D11 -3.12725 0.00032 0.00443 0.00839 0.01290 -3.11435 D12 0.14091 0.00108 -0.01626 0.01790 0.00021 0.14112 D13 -0.01261 -0.00287 0.00141 -0.05549 -0.05255 -0.06516 D14 3.10345 -0.00164 0.01121 -0.04001 -0.02732 3.07613 D15 2.97803 -0.00105 0.02530 -0.05204 -0.02431 2.95372 D16 -0.18910 0.00017 0.03510 -0.03656 0.00092 -0.18818 D17 -0.42976 -0.00219 0.02647 -0.04452 -0.01883 -0.44858 D18 1.81200 0.00903 0.07840 0.08549 0.16643 1.97843 D19 2.85678 -0.00284 0.00652 -0.04246 -0.03848 2.81830 D20 -1.18465 0.00838 0.05845 0.08755 0.14678 -1.03787 D21 -0.00548 0.00192 -0.00362 0.03652 0.03195 0.02648 D22 -3.14029 0.00114 0.00294 0.01897 0.02133 -3.11897 D23 -3.12305 0.00074 -0.01495 0.02249 0.00821 -3.11484 D24 0.02532 -0.00004 -0.00839 0.00494 -0.00242 0.02290 D25 -0.72933 -0.01473 -0.01738 -0.24195 -0.25402 -0.98335 D26 1.22065 -0.01601 -0.04938 -0.27372 -0.32682 0.89383 D27 -2.78990 0.00384 0.02626 -0.05142 -0.01588 -2.80578 D28 2.38734 -0.01349 -0.00694 -0.22687 -0.22939 2.15795 D29 -1.94586 -0.01477 -0.03894 -0.25864 -0.30219 -2.24805 D30 0.32678 0.00508 0.03670 -0.03634 0.00875 0.33553 D31 0.01724 0.00014 0.00289 0.00272 0.00633 0.02357 D32 -3.12830 -0.00017 0.00434 -0.00508 -0.00030 -3.12860 D33 -3.13111 0.00092 -0.00366 0.02022 0.01693 -3.11418 D34 0.00654 0.00061 -0.00221 0.01242 0.01030 0.01683 D35 1.10351 -0.00645 0.06140 -0.18802 -0.12662 0.97689 D36 1.38258 -0.00738 0.00135 -0.18860 -0.19139 1.19120 D37 -0.68380 -0.01413 -0.03105 -0.24063 -0.25051 -0.93431 D38 -2.79209 0.00117 0.02974 -0.13993 -0.13277 -2.92485 Item Value Threshold Converged? Maximum Force 0.050375 0.000450 NO RMS Force 0.009737 0.000300 NO Maximum Displacement 1.187047 0.001800 NO RMS Displacement 0.215795 0.001200 NO Predicted change in Energy=-4.973692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079564 -0.576738 -0.036721 2 6 0 1.862007 -1.197845 0.118393 3 6 0 0.642270 -0.459236 0.380310 4 6 0 0.761436 0.963158 0.395011 5 6 0 2.039235 1.577773 0.239917 6 6 0 3.178375 0.832960 0.042756 7 1 0 3.977869 -1.171533 -0.203759 8 1 0 1.817153 -2.284522 0.071494 9 1 0 2.116689 2.665038 0.274651 10 1 0 4.144824 1.321135 -0.061165 11 16 0 -2.054413 -0.103906 -0.769146 12 8 0 -1.491815 1.249155 -0.956223 13 8 0 -2.828342 -0.415466 0.409589 14 6 0 -0.327950 1.845830 0.556935 15 1 0 -1.000973 1.690828 1.387444 16 1 0 -0.269836 2.881959 0.267462 17 6 0 -0.557274 -1.208241 0.747107 18 1 0 -0.648883 -2.231052 0.422449 19 1 0 -0.980723 -1.114245 1.728148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375601 0.000000 3 C 2.475505 1.449794 0.000000 4 C 2.816272 2.440841 1.427452 0.000000 5 C 2.408471 2.783924 2.473990 1.426385 0.000000 6 C 1.415390 2.421304 2.866277 2.445941 1.375231 7 H 1.090246 2.140408 3.460452 3.906517 3.393205 8 H 2.126480 1.088614 2.192576 3.430252 3.872340 9 H 3.396055 3.874421 3.456322 2.178897 1.090573 10 H 2.176533 3.404226 3.953797 3.432719 2.142434 11 S 5.207469 4.162063 2.952897 3.228450 4.539185 12 O 5.007681 4.288442 3.042900 2.642871 3.742600 13 O 5.926934 4.764062 3.471011 3.845428 5.262612 14 C 4.222844 3.775206 2.507160 1.411414 2.403313 15 H 4.880664 4.260467 2.887445 2.149538 3.251533 16 H 4.824271 4.605624 3.465293 2.182107 2.652068 17 C 3.773562 2.499662 1.460977 2.564750 3.842002 18 H 4.104742 2.732131 2.192757 3.491809 4.665453 19 H 4.459776 3.267937 2.209029 3.021254 4.310677 6 7 8 9 10 6 C 0.000000 7 H 2.172085 0.000000 8 H 3.401830 2.446059 0.000000 9 H 2.130132 4.290937 4.962776 0.000000 10 H 1.087721 2.502319 4.293765 2.456050 0.000000 11 S 5.377636 6.152066 4.522254 5.114162 6.400197 12 O 4.793939 6.028547 4.948975 4.067072 5.707716 13 O 6.146038 6.875489 5.018795 5.827610 7.201558 14 C 3.685729 5.312552 4.679416 2.593655 4.545664 15 H 4.473374 5.959355 5.047472 3.450683 5.358580 16 H 4.017344 5.890318 5.575523 2.396374 4.693974 17 C 4.314822 4.633899 2.693091 4.730284 5.400072 18 H 4.917341 4.787646 2.491458 5.625116 5.985946 19 H 4.891856 5.321953 3.455743 5.097999 5.950122 11 12 13 14 15 11 S 0.000000 12 O 1.477258 0.000000 13 O 1.444109 2.534307 0.000000 14 C 2.922437 2.000063 3.374482 0.000000 15 H 2.996946 2.434908 2.954987 1.080154 0.000000 16 H 3.629692 2.378379 4.176023 1.077375 1.791010 17 C 2.400000 3.132650 2.429024 3.068568 3.001917 18 H 2.814278 3.837071 2.836645 4.091705 4.054174 19 H 2.900012 3.612856 2.374992 3.249600 2.825761 16 17 18 19 16 H 0.000000 17 C 4.128247 0.000000 18 H 5.129384 1.077003 0.000000 19 H 4.313771 1.072654 1.749922 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 2.956824 -0.896596 -0.373875 2 6 0 1.726398 -1.475314 -0.165511 3 6 0 0.570186 -0.708945 0.256102 4 6 0 0.760864 0.700916 0.372515 5 6 0 2.050937 1.270572 0.158556 6 6 0 3.131851 0.496156 -0.192394 7 1 0 3.807906 -1.513749 -0.662697 8 1 0 1.623814 -2.551465 -0.293790 9 1 0 2.185018 2.346906 0.272036 10 1 0 4.109830 0.949119 -0.339092 11 16 0 -2.189646 -0.144020 -0.629215 12 8 0 -1.577336 1.194348 -0.756251 13 8 0 -2.880156 -0.518151 0.582673 14 6 0 -0.266505 1.613355 0.695095 15 1 0 -0.876962 1.419493 1.564861 16 1 0 -0.180474 2.666370 0.484157 17 6 0 -0.631542 -1.433255 0.663140 18 1 0 -0.799976 -2.420875 0.267952 19 1 0 -0.968961 -1.402386 1.680874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430363 0.6811727 0.5753582 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7587554817 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998377 -0.055853 0.001931 -0.010914 Ang= -6.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.395610509733E-01 A.U. after 20 cycles NFock= 19 Conv=0.32D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008654212 -0.012501100 0.000683628 2 6 -0.000211336 0.002329248 -0.009507419 3 6 -0.020728430 -0.028516074 0.028616020 4 6 -0.012272197 0.002533301 0.003434119 5 6 0.018906650 -0.000821122 -0.012639229 6 6 -0.004654787 0.013550753 0.000586079 7 1 0.000613475 0.000784029 0.000397522 8 1 -0.002899509 -0.000016602 0.000591445 9 1 -0.001501893 0.000431647 0.000647748 10 1 0.000601016 -0.001350902 0.000743715 11 16 0.015788336 -0.025634272 0.037519554 12 8 0.022535080 0.017082658 0.025090536 13 8 -0.027693715 0.007880277 -0.010252482 14 6 -0.008809485 -0.012803875 -0.008681978 15 1 -0.014221896 -0.006644956 -0.006593112 16 1 0.000393948 0.002556729 -0.005472066 17 6 0.052530010 0.028272637 -0.038738107 18 1 0.001777948 -0.000343988 -0.000664197 19 1 -0.011499005 0.013211613 -0.005761775 ------------------------------------------------------------------- Cartesian Forces: Max 0.052530010 RMS 0.015683839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.071096722 RMS 0.015763447 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.50D-02 DEPred=-4.97D-02 R= 3.03D-01 Trust test= 3.03D-01 RLast= 8.96D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01301 0.01607 0.01840 0.02073 Eigenvalues --- 0.02088 0.02104 0.02117 0.02117 0.02126 Eigenvalues --- 0.02165 0.02225 0.03341 0.04023 0.06567 Eigenvalues --- 0.10666 0.11100 0.14311 0.15941 0.15995 Eigenvalues --- 0.15999 0.15999 0.16011 0.16238 0.21312 Eigenvalues --- 0.21998 0.22531 0.24466 0.24811 0.25413 Eigenvalues --- 0.29151 0.32216 0.32708 0.32871 0.32991 Eigenvalues --- 0.34845 0.34896 0.34986 0.35001 0.35135 Eigenvalues --- 0.39289 0.41615 0.44222 0.44801 0.45825 Eigenvalues --- 0.46116 0.49800 0.63861 0.892481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.52361081D-02 EMin= 4.48662526D-03 Quartic linear search produced a step of -0.34853. Iteration 1 RMS(Cart)= 0.16116263 RMS(Int)= 0.02642308 Iteration 2 RMS(Cart)= 0.05168183 RMS(Int)= 0.00520526 Iteration 3 RMS(Cart)= 0.00631628 RMS(Int)= 0.00122712 Iteration 4 RMS(Cart)= 0.00006496 RMS(Int)= 0.00122658 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122658 Iteration 1 RMS(Cart)= 0.00033834 RMS(Int)= 0.00004694 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00004806 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59951 -0.00860 0.00928 -0.03559 -0.02608 2.57343 R2 2.67470 0.00894 -0.00945 0.04280 0.03358 2.70828 R3 2.06027 0.00002 -0.00055 0.00189 0.00134 2.06161 R4 2.73971 -0.00784 -0.01493 0.01153 -0.00337 2.73635 R5 2.05718 0.00011 -0.00007 0.00017 0.00010 2.05728 R6 2.69749 -0.00855 0.00253 -0.05770 -0.05617 2.64132 R7 2.76085 -0.06888 -0.01870 -0.06015 -0.07831 2.68254 R8 2.69548 0.01449 -0.01178 0.04815 0.03613 2.73160 R9 2.66719 0.00961 0.04602 -0.12452 -0.07987 2.58731 R10 2.59881 -0.00507 0.00926 -0.02903 -0.01973 2.57908 R11 2.06088 0.00034 -0.00082 0.00392 0.00310 2.06399 R12 2.05550 -0.00014 0.00020 -0.00019 0.00001 2.05550 R13 2.79161 0.02133 0.07548 -0.18220 -0.10649 2.68512 R14 2.72897 0.00477 0.00984 -0.02673 -0.01689 2.71209 R15 4.53534 -0.01105 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.03782 0.00000 0.00000 0.00000 3.77957 R17 2.04120 0.00475 0.01194 -0.02480 -0.01285 2.02834 R18 2.03594 0.00395 0.01379 -0.02997 -0.01618 2.01976 R19 2.03524 0.00038 0.01463 -0.04459 -0.02997 2.00528 R20 2.02702 0.00043 0.01846 -0.04946 -0.03100 1.99602 A1 2.10036 -0.00095 -0.00069 -0.00050 -0.00105 2.09931 A2 2.09466 0.00148 -0.00059 0.00524 0.00460 2.09926 A3 2.08800 -0.00049 0.00133 -0.00474 -0.00345 2.08454 A4 2.13530 -0.00170 -0.00563 -0.00004 -0.00566 2.12964 A5 2.07410 0.00404 0.00094 0.01700 0.01803 2.09213 A6 2.07336 -0.00228 0.00483 -0.01718 -0.01233 2.06102 A7 2.02559 0.01231 0.00937 0.01241 0.02153 2.04712 A8 2.06569 0.00250 -0.03454 0.11645 0.08284 2.14853 A9 2.18562 -0.01359 0.02441 -0.12114 -0.09929 2.08634 A10 2.09790 -0.01036 -0.00297 -0.00406 -0.00600 2.09190 A11 2.16508 0.01226 -0.00550 -0.00750 -0.01679 2.14829 A12 2.02021 -0.00190 0.00838 0.01156 0.02253 2.04274 A13 2.12264 0.00095 -0.00229 -0.00118 -0.00412 2.11852 A14 2.08259 -0.00213 0.00106 -0.00388 -0.00252 2.08008 A15 2.07794 0.00119 0.00123 0.00508 0.00660 2.08455 A16 2.08247 -0.00002 0.00287 -0.00772 -0.00496 2.07751 A17 2.09863 -0.00141 -0.00075 -0.00208 -0.00276 2.09587 A18 2.10204 0.00144 -0.00211 0.00977 0.00772 2.10976 A19 2.10026 -0.00120 -0.03152 0.07342 0.04190 2.14217 A20 1.98128 0.00597 0.09426 -0.16560 -0.07481 1.90648 A21 1.74749 0.00795 -0.02294 0.08274 0.05514 1.80263 A22 2.07075 0.02681 -0.02281 0.10606 0.08380 2.15455 A23 2.12820 -0.02477 -0.03912 0.02543 -0.01199 2.11621 A24 1.74803 -0.02780 0.03973 -0.15534 -0.11526 1.63277 A25 1.68607 0.01008 0.09354 -0.22516 -0.13026 1.55581 A26 1.95865 0.00192 -0.01156 0.01562 0.00378 1.96243 A27 2.07263 -0.00083 -0.00654 0.02243 0.01479 2.08742 A28 2.10461 0.00529 -0.01639 0.03225 0.01477 2.11938 A29 1.90217 0.00369 -0.02044 0.06907 0.04737 1.94954 D1 -0.01154 -0.00241 0.00111 -0.01686 -0.01649 -0.02803 D2 -3.12151 -0.00473 -0.00810 -0.00796 -0.01752 -3.13904 D3 3.11051 0.00009 0.00778 -0.01693 -0.00912 3.10139 D4 0.00054 -0.00223 -0.00143 -0.00803 -0.01016 -0.00962 D5 -0.03103 0.00219 0.00722 -0.00389 0.00370 -0.02733 D6 3.12112 0.00148 0.00492 -0.00118 0.00409 3.12521 D7 3.13003 -0.00033 0.00058 -0.00393 -0.00369 3.12634 D8 -0.00101 -0.00103 -0.00173 -0.00123 -0.00330 -0.00431 D9 0.05885 -0.00096 -0.01369 0.02428 0.01101 0.06986 D10 -2.96887 -0.01107 -0.00926 -0.03682 -0.05000 -3.01887 D11 -3.11435 0.00147 -0.00450 0.01599 0.01255 -3.10180 D12 0.14112 -0.00864 -0.00007 -0.04512 -0.04846 0.09266 D13 -0.06516 0.00540 0.01831 -0.01046 0.00817 -0.05699 D14 3.07613 0.00057 0.00952 -0.02649 -0.01627 3.05986 D15 2.95372 0.01765 0.00847 0.07374 0.07999 3.03371 D16 -0.18818 0.01282 -0.00032 0.05772 0.05555 -0.13263 D17 -0.44858 0.00782 0.00656 0.01252 0.01847 -0.43012 D18 1.97843 0.02163 -0.05801 0.22798 0.16989 2.14833 D19 2.81830 -0.00528 0.01341 -0.06631 -0.05282 2.76548 D20 -1.03787 0.00854 -0.05116 0.14914 0.09860 -0.93927 D21 0.02648 -0.00635 -0.01114 -0.01004 -0.02218 0.00430 D22 -3.11897 -0.00289 -0.00743 -0.00122 -0.00900 -3.12797 D23 -3.11484 -0.00191 -0.00286 0.00471 0.00082 -3.11402 D24 0.02290 0.00155 0.00084 0.01353 0.01400 0.03690 D25 -0.98335 0.02222 0.08853 -0.07905 0.01138 -0.97197 D26 0.89383 0.00366 0.11391 -0.17441 -0.06066 0.83318 D27 -2.80578 0.01291 0.00553 0.13157 0.13744 -2.66834 D28 2.15795 0.01759 0.07995 -0.09443 -0.01243 2.14553 D29 -2.24805 -0.00098 0.10532 -0.18979 -0.08446 -2.33251 D30 0.33553 0.00827 -0.00305 0.11619 0.11363 0.44916 D31 0.02357 0.00206 -0.00221 0.01746 0.01562 0.03919 D32 -3.12860 0.00274 0.00011 0.01468 0.01516 -3.11345 D33 -3.11418 -0.00139 -0.00590 0.00869 0.00243 -3.11176 D34 0.01683 -0.00070 -0.00359 0.00591 0.00197 0.01880 D35 0.97689 0.07110 0.04413 0.33394 0.37807 1.35496 D36 1.19120 0.04769 0.06670 0.22284 0.28771 1.47891 D37 -0.93431 0.02549 0.08731 0.13312 0.22118 -0.71314 D38 -2.92485 0.02675 0.04627 0.20484 0.24945 -2.67540 Item Value Threshold Converged? Maximum Force 0.071097 0.000450 NO RMS Force 0.015361 0.000300 NO Maximum Displacement 1.037180 0.001800 NO RMS Displacement 0.194509 0.001200 NO Predicted change in Energy=-5.229181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.173181 -0.563753 -0.027677 2 6 0 1.985564 -1.213800 0.118987 3 6 0 0.752200 -0.506783 0.394085 4 6 0 0.806175 0.889650 0.420536 5 6 0 2.073016 1.564232 0.248698 6 6 0 3.229421 0.865953 0.054322 7 1 0 4.091606 -1.127594 -0.197274 8 1 0 1.950934 -2.300194 0.057840 9 1 0 2.104378 2.655422 0.284117 10 1 0 4.182031 1.380920 -0.048093 11 16 0 -2.237727 -0.057125 -0.490054 12 8 0 -1.501398 1.083170 -0.910198 13 8 0 -3.377194 0.031389 0.377992 14 6 0 -0.302559 1.677701 0.576264 15 1 0 -1.045931 1.510269 1.332210 16 1 0 -0.336002 2.671453 0.184218 17 6 0 -0.468828 -1.165754 0.693982 18 1 0 -0.625135 -2.159266 0.355551 19 1 0 -0.994519 -0.970836 1.589145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361802 0.000000 3 C 2.458104 1.448012 0.000000 4 C 2.813538 2.430307 1.397726 0.000000 5 C 2.411445 2.782433 2.460649 1.445502 0.000000 6 C 1.433160 2.424198 2.852450 2.450877 1.364789 7 H 1.090955 2.131400 3.447716 3.904487 3.394043 8 H 2.125189 1.088665 2.183197 3.408391 3.871062 9 H 3.406265 3.874566 3.440933 2.195881 1.092215 10 H 2.190878 3.403667 3.939883 3.443452 2.137670 11 S 5.454208 4.420974 3.150167 3.315252 4.664446 12 O 5.034172 4.300487 3.050869 2.670804 3.788257 13 O 6.589853 5.511511 4.164346 4.270714 5.663136 14 C 4.179669 3.715560 2.432627 1.369148 2.400736 15 H 4.894054 4.252343 2.860393 2.155600 3.302232 16 H 4.777638 4.526490 3.365918 2.129609 2.652067 17 C 3.761307 2.521303 1.419539 2.434151 3.756605 18 H 4.137599 2.786686 2.151566 3.368792 4.599551 19 H 4.488825 3.331860 2.166689 2.840696 4.199183 6 7 8 9 10 6 C 0.000000 7 H 2.186525 0.000000 8 H 3.414532 2.454088 0.000000 9 H 2.126200 4.300235 4.963152 0.000000 10 H 1.087724 2.514572 4.305765 2.459951 0.000000 11 S 5.571187 6.425891 4.782931 5.177946 6.593678 12 O 4.833025 6.056189 4.929792 4.110959 5.756148 13 O 6.666980 7.580049 5.824751 6.077993 7.690556 14 C 3.661454 5.270363 4.601157 2.614314 4.537560 15 H 4.508522 5.974272 5.012469 3.512025 5.408655 16 H 3.998618 5.846538 5.473876 2.442477 4.704473 17 C 4.267792 4.646865 2.747159 4.625016 5.354131 18 H 4.909205 4.859795 2.597042 5.535031 5.983701 19 H 4.855013 5.393008 3.576001 4.945302 5.916753 11 12 13 14 15 11 S 0.000000 12 O 1.420906 0.000000 13 O 1.435174 2.506848 0.000000 14 C 2.809187 2.000063 3.493284 0.000000 15 H 2.682862 2.327715 2.921029 1.073354 0.000000 16 H 3.393573 2.253561 4.031915 1.068813 1.780514 17 C 2.400000 2.949110 3.160948 2.850744 2.810958 18 H 2.781096 3.589337 3.517570 3.856822 3.820526 19 H 2.589112 3.274535 2.854556 2.918815 2.494903 16 17 18 19 16 H 0.000000 17 C 3.873198 0.000000 18 H 4.842395 1.061146 0.000000 19 H 3.959006 1.056248 1.752302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133973 -0.792667 -0.305393 2 6 0 1.949585 -1.442092 -0.132256 3 6 0 0.738642 -0.743146 0.244347 4 6 0 0.806765 0.649425 0.343039 5 6 0 2.069193 1.324208 0.141992 6 6 0 3.207535 0.630103 -0.149636 7 1 0 4.037180 -1.352353 -0.552684 8 1 0 1.901843 -2.523332 -0.249874 9 1 0 2.112388 2.411650 0.234383 10 1 0 4.158281 1.143756 -0.273676 11 16 0 -2.288703 -0.227097 -0.457388 12 8 0 -1.564597 0.929559 -0.853357 13 8 0 -3.380939 -0.178474 0.472332 14 6 0 -0.285141 1.434957 0.598475 15 1 0 -0.989975 1.231557 1.382009 16 1 0 -0.329643 2.448692 0.262735 17 6 0 -0.471277 -1.409576 0.571547 18 1 0 -0.653999 -2.382261 0.188757 19 1 0 -0.948201 -1.260105 1.502064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4814407 0.6099582 0.5293978 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0393472886 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.019690 0.003604 -0.009761 Ang= 2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.241497012507E-01 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167990 -0.003311816 0.000113282 2 6 -0.002995105 -0.007348959 -0.008010524 3 6 -0.022488190 -0.038699315 0.016653747 4 6 0.022342562 0.022621181 0.002139527 5 6 0.013174672 0.002224871 -0.010843588 6 6 -0.003275510 0.004918899 -0.000163055 7 1 0.000659322 0.001749557 0.000256949 8 1 -0.002054696 -0.000759338 0.000512486 9 1 -0.002403676 -0.000784411 0.000746419 10 1 0.000584696 -0.002004796 0.000476952 11 16 -0.015126612 -0.045692458 0.008806201 12 8 0.036614648 0.040410917 0.003702020 13 8 0.002396445 -0.005619429 0.003925821 14 6 -0.026425807 0.015726783 -0.005353063 15 1 -0.009112334 -0.005653003 0.000120632 16 1 0.002343487 0.012967655 -0.000534197 17 6 0.012395554 0.011605128 -0.018143241 18 1 0.001027928 -0.010095114 -0.001383952 19 1 -0.007825374 0.007743647 0.006977585 ------------------------------------------------------------------- Cartesian Forces: Max 0.045692458 RMS 0.014126849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049167257 RMS 0.010217160 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.54D-02 DEPred=-5.23D-02 R= 2.95D-01 Trust test= 2.95D-01 RLast= 7.35D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.01277 0.01580 0.01999 0.02074 Eigenvalues --- 0.02089 0.02105 0.02117 0.02119 0.02127 Eigenvalues --- 0.02160 0.02375 0.03018 0.04194 0.07328 Eigenvalues --- 0.10714 0.11599 0.14010 0.15922 0.15989 Eigenvalues --- 0.15999 0.15999 0.16037 0.16080 0.20466 Eigenvalues --- 0.21993 0.22579 0.24250 0.24556 0.26542 Eigenvalues --- 0.30929 0.32206 0.32596 0.32868 0.33000 Eigenvalues --- 0.34870 0.34898 0.34994 0.35000 0.36873 Eigenvalues --- 0.38486 0.41219 0.42149 0.44846 0.45427 Eigenvalues --- 0.46099 0.46250 0.61665 0.892631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22614882D-02 EMin= 7.90347121D-03 Quartic linear search produced a step of -0.38012. Iteration 1 RMS(Cart)= 0.15252052 RMS(Int)= 0.01188090 Iteration 2 RMS(Cart)= 0.02176373 RMS(Int)= 0.00096441 Iteration 3 RMS(Cart)= 0.00047327 RMS(Int)= 0.00088871 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00088871 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57343 0.00338 0.00991 0.00596 0.01580 2.58924 R2 2.70828 0.00722 -0.01276 0.00322 -0.00954 2.69874 R3 2.06161 -0.00039 -0.00051 -0.00149 -0.00200 2.05961 R4 2.73635 -0.00109 0.00128 -0.02814 -0.02698 2.70937 R5 2.05728 0.00079 -0.00004 0.00142 0.00139 2.05867 R6 2.64132 0.04022 0.02135 0.05780 0.07915 2.72047 R7 2.68254 -0.01732 0.02977 -0.12204 -0.09226 2.59028 R8 2.73160 0.00692 -0.01373 0.01108 -0.00255 2.72906 R9 2.58731 0.02996 0.03036 0.14129 0.17163 2.75894 R10 2.57908 -0.00012 0.00750 0.00649 0.01406 2.59314 R11 2.06399 -0.00083 -0.00118 -0.00231 -0.00349 2.06049 R12 2.05550 -0.00048 0.00000 -0.00084 -0.00084 2.05466 R13 2.68512 0.04917 0.04048 0.19890 0.23938 2.92451 R14 2.71209 0.00013 0.00642 0.01680 0.02321 2.73530 R15 4.53534 -0.01762 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.01146 0.00000 0.00000 0.00000 3.77957 R17 2.02834 0.00728 0.00489 0.03688 0.04177 2.07011 R18 2.01976 0.01218 0.00615 0.04698 0.05313 2.07289 R19 2.00528 0.00974 0.01139 0.03984 0.05123 2.05651 R20 1.99602 0.01124 0.01178 0.04736 0.05915 2.05517 A1 2.09931 0.00504 0.00040 0.00407 0.00431 2.10362 A2 2.09926 -0.00064 -0.00175 0.00527 0.00355 2.10282 A3 2.08454 -0.00440 0.00131 -0.00914 -0.00780 2.07674 A4 2.12964 -0.00282 0.00215 -0.01659 -0.01478 2.11486 A5 2.09213 0.00355 -0.00685 0.01868 0.01193 2.10406 A6 2.06102 -0.00075 0.00469 -0.00171 0.00312 2.06414 A7 2.04712 -0.00064 -0.00819 0.03387 0.02562 2.07275 A8 2.14853 -0.00830 -0.03149 -0.07528 -0.10663 2.04190 A9 2.08634 0.00898 0.03774 0.04408 0.08203 2.16837 A10 2.09190 -0.00399 0.00228 -0.03307 -0.03073 2.06117 A11 2.14829 -0.01281 0.00638 0.00722 0.01344 2.16173 A12 2.04274 0.01677 -0.00856 0.02509 0.01640 2.05914 A13 2.11852 -0.00301 0.00157 -0.00207 -0.00038 2.11814 A14 2.08008 -0.00105 0.00096 -0.01145 -0.01062 2.06946 A15 2.08455 0.00406 -0.00251 0.01335 0.01074 2.09529 A16 2.07751 0.00533 0.00189 0.01459 0.01649 2.09400 A17 2.09587 -0.00470 0.00105 -0.01623 -0.01520 2.08067 A18 2.10976 -0.00063 -0.00293 0.00170 -0.00125 2.10850 A19 2.14217 0.01406 -0.01593 -0.01351 -0.02943 2.11273 A20 1.90648 0.02147 0.02844 0.19037 0.21872 2.12519 A21 1.80263 -0.01730 -0.02096 -0.06285 -0.08293 1.71970 A22 2.15455 -0.00524 -0.03186 0.03932 0.00586 2.16041 A23 2.11621 0.00755 0.00456 -0.08043 -0.07558 2.04063 A24 1.63277 0.00825 0.04381 -0.02433 0.01923 1.65200 A25 1.55581 0.00449 0.04952 0.17182 0.22246 1.77827 A26 1.96243 -0.00012 -0.00144 0.01699 0.01237 1.97480 A27 2.08742 -0.00091 -0.00562 -0.00589 -0.01096 2.07646 A28 2.11938 -0.00085 -0.00561 0.00720 0.00214 2.12151 A29 1.94954 0.00240 -0.01801 -0.00441 -0.02176 1.92778 D1 -0.02803 -0.00084 0.00627 -0.01803 -0.01119 -0.03922 D2 -3.13904 0.00025 0.00666 -0.03259 -0.02493 3.11922 D3 3.10139 -0.00104 0.00347 0.00105 0.00470 3.10609 D4 -0.00962 0.00005 0.00386 -0.01352 -0.00904 -0.01866 D5 -0.02733 -0.00056 -0.00141 0.01510 0.01358 -0.01375 D6 3.12521 -0.00036 -0.00156 0.00960 0.00802 3.13324 D7 3.12634 -0.00039 0.00140 -0.00391 -0.00215 3.12419 D8 -0.00431 -0.00018 0.00125 -0.00942 -0.00771 -0.01201 D9 0.06986 0.00146 -0.00418 -0.00634 -0.01092 0.05894 D10 -3.01887 0.00043 0.01901 -0.06683 -0.04481 -3.06368 D11 -3.10180 0.00046 -0.00477 0.00832 0.00267 -3.09913 D12 0.09266 -0.00056 0.01842 -0.05216 -0.03121 0.06145 D13 -0.05699 -0.00141 -0.00311 0.03366 0.03013 -0.02686 D14 3.05986 -0.00268 0.00619 -0.00319 0.00247 3.06233 D15 3.03371 -0.00096 -0.03041 0.08812 0.06057 3.09428 D16 -0.13263 -0.00223 -0.02111 0.05127 0.03291 -0.09972 D17 -0.43012 0.00331 -0.00702 0.11297 0.10589 -0.32422 D18 2.14833 0.00535 -0.06458 0.10521 0.04027 2.18860 D19 2.76548 0.00256 0.02008 0.05158 0.07202 2.83750 D20 -0.93927 0.00460 -0.03748 0.04383 0.00640 -0.93287 D21 0.00430 0.00038 0.00843 -0.03853 -0.02906 -0.02475 D22 -3.12797 0.00014 0.00342 -0.01614 -0.01223 -3.14020 D23 -3.11402 0.00196 -0.00031 -0.00368 -0.00305 -3.11707 D24 0.03690 0.00172 -0.00532 0.01871 0.01377 0.05067 D25 -0.97197 -0.00592 -0.00433 0.06453 0.06024 -0.91173 D26 0.83318 -0.01032 0.02306 0.00330 0.02628 0.85945 D27 -2.66834 -0.00264 -0.05224 -0.07798 -0.12914 -2.79749 D28 2.14553 -0.00742 0.00472 0.02788 0.03199 2.17752 D29 -2.33251 -0.01181 0.03211 -0.03335 -0.00198 -2.33449 D30 0.44916 -0.00413 -0.04319 -0.11463 -0.15740 0.29175 D31 0.03919 0.00045 -0.00594 0.01241 0.00655 0.04574 D32 -3.11345 0.00023 -0.00576 0.01785 0.01211 -3.10133 D33 -3.11176 0.00067 -0.00092 -0.01016 -0.01063 -3.12238 D34 0.01880 0.00044 -0.00075 -0.00472 -0.00507 0.01373 D35 1.35496 -0.01160 -0.14371 0.23384 0.09013 1.44509 D36 1.47891 -0.01549 -0.10937 -0.11154 -0.21934 1.25957 D37 -0.71314 -0.00848 -0.08407 -0.12952 -0.21232 -0.92546 D38 -2.67540 -0.00871 -0.09482 -0.15678 -0.25449 -2.92989 Item Value Threshold Converged? Maximum Force 0.049118 0.000450 NO RMS Force 0.010080 0.000300 NO Maximum Displacement 0.799408 0.001800 NO RMS Displacement 0.164861 0.001200 NO Predicted change in Energy=-2.274099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.116263 -0.601899 -0.042794 2 6 0 1.904275 -1.213453 0.142784 3 6 0 0.725665 -0.451465 0.435779 4 6 0 0.818007 0.984959 0.460929 5 6 0 2.108270 1.587845 0.221488 6 6 0 3.225543 0.821238 0.004629 7 1 0 4.011220 -1.194355 -0.232340 8 1 0 1.816691 -2.297843 0.086072 9 1 0 2.187313 2.675184 0.240059 10 1 0 4.199193 1.283738 -0.137746 11 16 0 -2.203853 -0.249106 -0.628529 12 8 0 -1.516191 1.129489 -0.775522 13 8 0 -3.440399 -0.391640 0.110236 14 6 0 -0.326995 1.870438 0.651734 15 1 0 -1.063885 1.749185 1.453179 16 1 0 -0.208495 2.912062 0.328891 17 6 0 -0.420932 -1.155276 0.698140 18 1 0 -0.484170 -2.195602 0.385052 19 1 0 -0.988305 -0.998445 1.612608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370165 0.000000 3 C 2.442667 1.433735 0.000000 4 C 2.837928 2.472693 1.439609 0.000000 5 C 2.425051 2.809818 2.473116 1.444154 0.000000 6 C 1.428114 2.429979 2.838142 2.455859 1.372230 7 H 1.089900 2.140163 3.434115 3.927676 3.401150 8 H 2.140496 1.089399 2.172958 3.451765 3.898966 9 H 3.417927 3.900137 3.456972 2.186468 1.090366 10 H 2.176552 3.403132 3.924954 3.446752 2.143244 11 S 5.363877 4.289709 3.123424 3.441145 4.763541 12 O 4.999422 4.246441 2.998764 2.645408 3.786930 13 O 6.561817 5.407585 4.179192 4.489102 5.892238 14 C 4.295444 3.840309 2.558507 1.459968 2.489073 15 H 5.023859 4.393669 3.013378 2.260557 3.406707 16 H 4.851812 4.638783 3.492477 2.187433 2.670671 17 C 3.656085 2.391316 1.370718 2.484320 3.761485 18 H 3.960562 2.593835 2.123273 3.437644 4.589332 19 H 4.443544 3.251712 2.149839 2.919422 4.267656 6 7 8 9 10 6 C 0.000000 7 H 2.176249 0.000000 8 H 3.423473 2.476900 0.000000 9 H 2.137865 4.303851 4.989196 0.000000 10 H 1.087278 2.487011 4.307451 2.475181 0.000000 11 S 5.569997 6.299015 4.568671 5.346799 6.602233 12 O 4.815360 6.020596 4.857680 4.139628 5.752927 13 O 6.776209 7.502555 5.592065 6.410414 7.825073 14 C 3.760331 5.384668 4.721221 2.671860 4.631833 15 H 4.621533 6.104268 5.152197 3.591576 5.517941 16 H 4.033523 5.914697 5.594949 2.409128 4.721960 17 C 4.205275 4.528940 2.585932 4.656738 5.290846 18 H 4.796666 4.646740 2.322456 5.557194 5.857731 19 H 4.863472 5.332679 3.447716 5.046186 5.931462 11 12 13 14 15 11 S 0.000000 12 O 1.547583 0.000000 13 O 1.447458 2.607868 0.000000 14 C 3.107111 2.000063 3.886322 0.000000 15 H 3.102612 2.357055 3.469070 1.095456 0.000000 16 H 3.858897 2.471308 4.626819 1.096928 1.829753 17 C 2.400000 2.931113 3.169535 3.027527 3.069098 18 H 2.788100 3.669909 3.474061 4.077806 4.127749 19 H 2.657397 3.241903 2.939064 3.096950 2.753289 16 17 18 19 16 H 0.000000 17 C 4.089586 0.000000 18 H 5.115406 1.088256 0.000000 19 H 4.189045 1.087547 1.787241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.026662 -0.974157 -0.317562 2 6 0 1.793766 -1.505392 -0.043502 3 6 0 0.693393 -0.669065 0.337719 4 6 0 0.882676 0.757894 0.358572 5 6 0 2.188892 1.275663 0.024963 6 6 0 3.233565 0.438271 -0.275780 7 1 0 3.863730 -1.623254 -0.574217 8 1 0 1.630293 -2.581198 -0.095537 9 1 0 2.341238 2.355235 0.039603 10 1 0 4.222595 0.836265 -0.489308 11 16 0 -2.286948 -0.266040 -0.505441 12 8 0 -1.521899 1.064980 -0.700626 13 8 0 -3.472111 -0.331415 0.322961 14 6 0 -0.183612 1.715905 0.635614 15 1 0 -0.865543 1.638267 1.489408 16 1 0 -0.020335 2.749565 0.306768 17 6 0 -0.474886 -1.297200 0.683317 18 1 0 -0.630193 -2.328915 0.373886 19 1 0 -0.961276 -1.109357 1.637727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2773787 0.6099843 0.5195359 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 332.7929543226 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.020919 -0.001371 0.014449 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.209413659575E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003538872 -0.004157746 -0.000505632 2 6 0.017264760 0.000900594 -0.010813066 3 6 0.011108063 0.027621131 0.003343553 4 6 -0.027507848 0.020252972 0.007357426 5 6 -0.001267952 -0.004645402 -0.004101985 6 6 -0.004960524 0.005232708 0.000921225 7 1 0.000651299 0.000729479 0.000403256 8 1 0.000345388 -0.000054621 0.000685367 9 1 -0.000942639 -0.000424587 -0.000106539 10 1 0.000232132 -0.000594815 0.000107256 11 16 0.034715303 0.026843715 0.012740809 12 8 0.001795581 -0.015560514 0.029030585 13 8 0.012685102 -0.001206268 -0.002240953 14 6 0.019879226 -0.035389452 -0.017846593 15 1 0.001528605 -0.007219749 -0.012386829 16 1 -0.004569013 -0.007060415 -0.002679448 17 6 -0.053977363 -0.010655729 -0.000791425 18 1 -0.000688471 0.000890952 0.002548409 19 1 -0.002752779 0.004497748 -0.005665417 ------------------------------------------------------------------- Cartesian Forces: Max 0.053977363 RMS 0.014111895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.049586799 RMS 0.011245973 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.21D-03 DEPred=-2.27D-02 R= 1.41D-01 Trust test= 1.41D-01 RLast= 7.00D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00930 0.01246 0.01626 0.01994 0.02074 Eigenvalues --- 0.02090 0.02106 0.02117 0.02119 0.02125 Eigenvalues --- 0.02141 0.02623 0.03216 0.04750 0.07539 Eigenvalues --- 0.10520 0.11323 0.15781 0.15900 0.15977 Eigenvalues --- 0.15997 0.16000 0.16017 0.17967 0.18546 Eigenvalues --- 0.21991 0.22579 0.24406 0.24699 0.25283 Eigenvalues --- 0.30720 0.32220 0.32618 0.32882 0.33247 Eigenvalues --- 0.34874 0.34898 0.34992 0.35000 0.35454 Eigenvalues --- 0.39907 0.42082 0.44004 0.44853 0.45834 Eigenvalues --- 0.45952 0.54004 0.61915 0.893371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.73456141D-02 EMin= 9.30109654D-03 Quartic linear search produced a step of -0.46642. Iteration 1 RMS(Cart)= 0.13826516 RMS(Int)= 0.01488794 Iteration 2 RMS(Cart)= 0.02353919 RMS(Int)= 0.00278877 Iteration 3 RMS(Cart)= 0.00052883 RMS(Int)= 0.00275999 Iteration 4 RMS(Cart)= 0.00000819 RMS(Int)= 0.00275999 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00275999 Iteration 1 RMS(Cart)= 0.00068946 RMS(Int)= 0.00010218 Iteration 2 RMS(Cart)= 0.00003882 RMS(Int)= 0.00010485 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00010516 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58924 -0.00354 -0.00737 -0.00204 -0.00903 2.58020 R2 2.69874 0.00096 0.00445 0.01113 0.01613 2.71487 R3 2.05961 0.00007 0.00093 -0.00058 0.00035 2.05996 R4 2.70937 0.01509 0.01258 0.02278 0.03526 2.74463 R5 2.05867 -0.00001 -0.00065 0.00140 0.00075 2.05942 R6 2.72047 -0.00749 -0.03692 0.05439 0.01569 2.73616 R7 2.59028 0.03896 0.04303 0.02239 0.06598 2.65626 R8 2.72906 -0.00631 0.00119 0.00619 0.00699 2.73605 R9 2.75894 -0.04959 -0.08005 -0.02910 -0.11127 2.64767 R10 2.59314 -0.00619 -0.00656 -0.01004 -0.01640 2.57673 R11 2.06049 -0.00049 0.00163 -0.00227 -0.00064 2.05986 R12 2.05466 -0.00006 0.00039 -0.00111 -0.00072 2.05394 R13 2.92451 -0.04492 -0.11165 0.00903 -0.10210 2.82241 R14 2.73530 -0.01186 -0.01083 -0.00664 -0.01747 2.71783 R15 4.53534 -0.03429 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.03732 0.00000 0.00000 0.00000 3.77957 R17 2.07011 -0.00929 -0.01948 -0.00226 -0.02174 2.04837 R18 2.07289 -0.00641 -0.02478 0.01005 -0.01473 2.05816 R19 2.05651 -0.00154 -0.02389 0.01425 -0.00965 2.04686 R20 2.05517 -0.00268 -0.02759 0.01321 -0.01438 2.04079 A1 2.10362 -0.00029 -0.00201 0.00934 0.00744 2.11106 A2 2.10282 0.00111 -0.00166 0.00511 0.00339 2.10620 A3 2.07674 -0.00082 0.00364 -0.01443 -0.01085 2.06589 A4 2.11486 0.00051 0.00689 -0.00373 0.00263 2.11749 A5 2.10406 -0.00050 -0.00556 0.00894 0.00356 2.10762 A6 2.06414 -0.00003 -0.00145 -0.00552 -0.00690 2.05724 A7 2.07275 -0.00794 -0.01195 -0.01617 -0.02815 2.04459 A8 2.04190 0.01118 0.04973 0.01039 0.06228 2.10418 A9 2.16837 -0.00327 -0.03826 0.00663 -0.03406 2.13431 A10 2.06117 0.00718 0.01433 0.00641 0.02185 2.08302 A11 2.16173 -0.00765 -0.00627 -0.04372 -0.05570 2.10604 A12 2.05914 0.00051 -0.00765 0.03568 0.03249 2.09163 A13 2.11814 0.00067 0.00018 -0.00639 -0.00729 2.11085 A14 2.06946 -0.00124 0.00495 -0.00857 -0.00307 2.06639 A15 2.09529 0.00060 -0.00501 0.01502 0.01055 2.10584 A16 2.09400 -0.00017 -0.00769 0.00880 0.00098 2.09497 A17 2.08067 -0.00056 0.00709 -0.01369 -0.00655 2.07412 A18 2.10850 0.00072 0.00058 0.00487 0.00551 2.11402 A19 2.11273 0.00429 0.01373 0.04773 0.06146 2.17419 A20 2.12519 0.00171 -0.10201 -0.00666 -0.11726 2.00794 A21 1.71970 0.00819 0.03868 -0.07193 -0.03878 1.68093 A22 2.16041 -0.00731 -0.00273 -0.01449 -0.02593 2.13448 A23 2.04063 0.00717 0.03525 0.06824 0.09469 2.13533 A24 1.65200 0.00053 -0.00897 -0.04053 -0.04959 1.60241 A25 1.77827 -0.01567 -0.10376 -0.06659 -0.16062 1.61765 A26 1.97480 0.00270 -0.00577 0.03236 0.01718 1.99197 A27 2.07646 0.00284 0.00511 0.01848 0.01986 2.09632 A28 2.12151 0.00041 -0.00100 0.02585 0.02114 2.14265 A29 1.92778 -0.00041 0.01015 0.02802 0.03409 1.96187 D1 -0.03922 0.00029 0.00522 -0.01738 -0.01312 -0.05234 D2 3.11922 0.00181 0.01163 0.00455 0.01483 3.13405 D3 3.10609 -0.00084 -0.00219 -0.02272 -0.02515 3.08094 D4 -0.01866 0.00068 0.00422 -0.00078 0.00280 -0.01587 D5 -0.01375 -0.00091 -0.00633 -0.00817 -0.01421 -0.02796 D6 3.13324 -0.00063 -0.00374 -0.00341 -0.00665 3.12659 D7 3.12419 0.00021 0.00100 -0.00287 -0.00242 3.12177 D8 -0.01201 0.00049 0.00360 0.00189 0.00514 -0.00687 D9 0.05894 0.00133 0.00509 0.03352 0.03817 0.09711 D10 -3.06368 0.00288 0.02090 -0.01372 0.00442 -3.05925 D11 -3.09913 -0.00017 -0.00125 0.01221 0.01110 -3.08803 D12 0.06145 0.00138 0.01456 -0.03503 -0.02265 0.03880 D13 -0.02686 -0.00249 -0.01405 -0.02576 -0.03853 -0.06538 D14 3.06233 -0.00172 -0.00115 -0.06213 -0.06211 3.00022 D15 3.09428 -0.00400 -0.02825 0.02518 -0.00303 3.09125 D16 -0.09972 -0.00323 -0.01535 -0.01119 -0.02661 -0.12634 D17 -0.32422 0.00061 -0.04939 0.08821 0.03893 -0.28529 D18 2.18860 0.00560 -0.01878 0.22762 0.21037 2.39896 D19 2.83750 0.00230 -0.03359 0.03838 0.00326 2.84076 D20 -0.93287 0.00729 -0.00299 0.17779 0.17470 -0.75817 D21 -0.02475 0.00206 0.01355 0.00198 0.01420 -0.01055 D22 -3.14020 0.00083 0.00571 -0.00101 0.00392 -3.13628 D23 -3.11707 0.00161 0.00142 0.03855 0.04028 -3.07679 D24 0.05067 0.00038 -0.00642 0.03556 0.03000 0.08067 D25 -0.91173 -0.01427 -0.02810 -0.14805 -0.17404 -1.08576 D26 0.85945 -0.00988 -0.01226 -0.25369 -0.26670 0.59275 D27 -2.79749 -0.00307 0.06024 -0.05046 0.01479 -2.78270 D28 2.17752 -0.01332 -0.01492 -0.18520 -0.19805 1.97946 D29 -2.33449 -0.00892 0.00092 -0.29083 -0.29072 -2.62521 D30 0.29175 -0.00212 0.07341 -0.08761 -0.00923 0.28253 D31 0.04574 -0.00024 -0.00306 0.01552 0.01304 0.05878 D32 -3.10133 -0.00053 -0.00565 0.01064 0.00526 -3.09607 D33 -3.12238 0.00098 0.00496 0.01820 0.02335 -3.09904 D34 0.01373 0.00069 0.00236 0.01332 0.01557 0.02930 D35 1.44509 -0.01153 -0.04204 -0.04482 -0.08686 1.35823 D36 1.25957 -0.01059 0.10231 -0.01807 0.07874 1.33831 D37 -0.92546 -0.00486 0.09903 0.02142 0.12096 -0.80450 D38 -2.92989 -0.00488 0.11870 0.01120 0.13108 -2.79882 Item Value Threshold Converged? Maximum Force 0.049393 0.000450 NO RMS Force 0.009960 0.000300 NO Maximum Displacement 0.504987 0.001800 NO RMS Displacement 0.155562 0.001200 NO Predicted change in Energy=-1.769619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073375 -0.594782 -0.123479 2 6 0 1.881996 -1.213831 0.124858 3 6 0 0.708369 -0.458946 0.527591 4 6 0 0.821547 0.984520 0.534255 5 6 0 2.096483 1.597782 0.226478 6 6 0 3.191036 0.835475 -0.056553 7 1 0 3.961598 -1.176538 -0.370269 8 1 0 1.794694 -2.298548 0.066343 9 1 0 2.165410 2.685534 0.240897 10 1 0 4.159206 1.291327 -0.246786 11 16 0 -1.950125 -0.157167 -0.761918 12 8 0 -1.310963 1.187836 -0.876541 13 8 0 -3.173172 -0.421784 -0.052976 14 6 0 -0.306177 1.788788 0.745037 15 1 0 -1.116431 1.489920 1.400110 16 1 0 -0.341076 2.834359 0.442097 17 6 0 -0.482415 -1.120326 0.874588 18 1 0 -0.627997 -2.157659 0.598970 19 1 0 -1.086143 -0.830907 1.721947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365385 0.000000 3 C 2.456745 1.452393 0.000000 4 C 2.827991 2.474854 1.447911 0.000000 5 C 2.425721 2.821613 2.499532 1.447853 0.000000 6 C 1.436648 2.438473 2.860137 2.446578 1.363549 7 H 1.090085 2.138056 3.450303 3.917684 3.395822 8 H 2.138662 1.089796 2.185632 3.456080 3.911279 9 H 3.423104 3.911373 3.477487 2.187573 1.090029 10 H 2.179826 3.405822 3.946061 3.441529 2.138392 11 S 5.082781 4.072845 2.970100 3.265835 4.520155 12 O 4.792415 4.118955 2.959929 2.565011 3.604912 13 O 6.249339 5.119930 3.924894 4.275548 5.650309 14 C 4.225766 3.766755 2.475660 1.401085 2.465393 15 H 4.921563 4.234041 2.808783 2.181947 3.422260 16 H 4.872100 4.629313 3.457529 2.186799 2.741771 17 C 3.730412 2.482192 1.405630 2.499304 3.802482 18 H 4.082239 2.723171 2.162544 3.461020 4.654555 19 H 4.556637 3.392222 2.187490 2.888887 4.273647 6 7 8 9 10 6 C 0.000000 7 H 2.177241 0.000000 8 H 3.433216 2.478912 0.000000 9 H 2.136142 4.302954 5.000897 0.000000 10 H 1.086896 2.478841 4.310008 2.481304 0.000000 11 S 5.283409 6.011736 4.392630 5.101393 6.299795 12 O 4.589611 5.800558 4.763298 3.946763 5.507272 13 O 6.487207 7.181592 5.311890 6.184031 7.532335 14 C 3.712392 5.315164 4.645492 2.677136 4.601177 15 H 4.593956 6.002551 4.960451 3.680183 5.530285 16 H 4.089010 5.938033 5.572203 2.518949 4.807083 17 C 4.264554 4.615417 2.688251 4.679436 5.349598 18 H 4.896282 4.792328 2.484548 5.602487 5.960547 19 H 4.922819 5.475081 3.632385 5.013129 5.991116 11 12 13 14 15 11 S 0.000000 12 O 1.493553 0.000000 13 O 1.438215 2.595565 0.000000 14 C 2.959766 2.000063 3.707170 0.000000 15 H 2.842939 2.304829 3.161685 1.083953 0.000000 16 H 3.603876 2.321750 4.343769 1.089133 1.823864 17 C 2.400000 3.013397 2.930615 2.917325 2.737067 18 H 2.757174 3.719666 3.149001 3.962240 3.766328 19 H 2.714770 3.298183 2.770094 2.902671 2.343232 16 17 18 19 16 H 0.000000 17 C 3.980774 0.000000 18 H 5.002718 1.083152 0.000000 19 H 3.953140 1.079939 1.797567 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 2.903699 -0.965813 -0.421059 2 6 0 1.700341 -1.514028 -0.080963 3 6 0 0.618911 -0.696988 0.440958 4 6 0 0.827356 0.735573 0.468671 5 6 0 2.108183 1.274300 0.061815 6 6 0 3.121001 0.451636 -0.334022 7 1 0 3.726532 -1.596170 -0.758523 8 1 0 1.536781 -2.588943 -0.154870 9 1 0 2.249822 2.354624 0.093514 10 1 0 4.096801 0.849722 -0.599891 11 16 0 -2.116470 -0.190799 -0.599691 12 8 0 -1.402334 1.113244 -0.741753 13 8 0 -3.287577 -0.396012 0.209543 14 6 0 -0.221984 1.604192 0.796426 15 1 0 -0.989765 1.339909 1.514493 16 1 0 -0.214108 2.657750 0.520446 17 6 0 -0.578018 -1.290168 0.878332 18 1 0 -0.815378 -2.308152 0.594454 19 1 0 -1.084822 -0.986043 1.782171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1821874 0.6602869 0.5676592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4599188570 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015029 0.006343 0.001970 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.412568142559E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004446672 -0.003596823 0.001103568 2 6 0.001314358 0.002632504 -0.003893933 3 6 -0.010221008 -0.003344213 0.011857779 4 6 -0.007861656 0.004198362 0.006276949 5 6 0.000970177 -0.004068847 -0.003977431 6 6 -0.002393818 0.002761278 -0.000363552 7 1 0.000319942 0.000442684 -0.000268586 8 1 -0.000579529 0.000777982 0.000382030 9 1 -0.001119075 -0.000202114 0.000637347 10 1 0.000616816 -0.000597206 -0.000134913 11 16 0.014591212 0.002162469 0.011612473 12 8 -0.000191474 -0.007298338 0.019366871 13 8 0.001809736 0.001392102 -0.002615329 14 6 0.000118731 -0.009280021 -0.017924442 15 1 -0.001574391 -0.000813744 -0.002507829 16 1 0.003133105 -0.001593072 0.003110714 17 6 0.005413294 0.012518521 -0.022145498 18 1 0.002335677 0.000178018 0.004602391 19 1 -0.002235426 0.003730460 -0.005118610 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145498 RMS 0.006574164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020726433 RMS 0.004396916 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.68D-02 DEPred=-1.77D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 8.4853D-01 2.0376D+00 Trust test= 9.50D-01 RLast= 6.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00970 0.01360 0.01647 0.01935 0.02074 Eigenvalues --- 0.02085 0.02098 0.02106 0.02118 0.02121 Eigenvalues --- 0.02132 0.02752 0.03427 0.04411 0.07361 Eigenvalues --- 0.11608 0.11809 0.15513 0.15909 0.15977 Eigenvalues --- 0.15999 0.15999 0.16018 0.17563 0.18769 Eigenvalues --- 0.21983 0.22542 0.24390 0.24827 0.25385 Eigenvalues --- 0.31178 0.32229 0.32615 0.32811 0.33144 Eigenvalues --- 0.33831 0.34884 0.34899 0.34994 0.35004 Eigenvalues --- 0.38705 0.41833 0.43976 0.44806 0.45725 Eigenvalues --- 0.46071 0.50077 0.66789 0.890891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.69150740D-03 EMin= 9.70412595D-03 Quartic linear search produced a step of 0.04123. Iteration 1 RMS(Cart)= 0.08323028 RMS(Int)= 0.00652144 Iteration 2 RMS(Cart)= 0.00743676 RMS(Int)= 0.00055983 Iteration 3 RMS(Cart)= 0.00010498 RMS(Int)= 0.00055151 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00055151 Iteration 1 RMS(Cart)= 0.00019248 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58020 -0.00517 -0.00037 -0.01450 -0.01477 2.56544 R2 2.71487 0.00048 0.00066 0.00586 0.00658 2.72146 R3 2.05996 0.00009 0.00001 0.00035 0.00037 2.06033 R4 2.74463 -0.00255 0.00145 -0.00309 -0.00157 2.74305 R5 2.05942 -0.00075 0.00003 -0.00198 -0.00195 2.05747 R6 2.73616 -0.00721 0.00065 -0.01729 -0.01705 2.71911 R7 2.65626 -0.02073 0.00272 -0.04796 -0.04506 2.61119 R8 2.73605 -0.00180 0.00029 0.00037 0.00055 2.73659 R9 2.64767 -0.01107 -0.00459 -0.04756 -0.05269 2.59498 R10 2.57673 -0.00202 -0.00068 -0.00777 -0.00849 2.56824 R11 2.05986 -0.00026 -0.00003 -0.00063 -0.00066 2.05920 R12 2.05394 0.00032 -0.00003 0.00082 0.00079 2.05472 R13 2.82241 -0.01211 -0.00421 -0.04357 -0.04764 2.77476 R14 2.71783 -0.00308 -0.00072 -0.00679 -0.00751 2.71032 R15 4.53534 -0.01698 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.01746 0.00000 0.00000 0.00000 3.77957 R17 2.04837 -0.00011 -0.00090 -0.00283 -0.00372 2.04465 R18 2.05816 -0.00249 -0.00061 -0.00901 -0.00962 2.04854 R19 2.04686 -0.00166 -0.00040 -0.00729 -0.00769 2.03917 R20 2.04079 -0.00177 -0.00059 -0.00795 -0.00854 2.03224 A1 2.11106 -0.00096 0.00031 -0.00275 -0.00246 2.10860 A2 2.10620 0.00106 0.00014 0.00635 0.00642 2.11262 A3 2.06589 -0.00010 -0.00045 -0.00346 -0.00398 2.06191 A4 2.11749 -0.00007 0.00011 -0.00025 -0.00014 2.11736 A5 2.10762 0.00082 0.00015 0.00729 0.00730 2.11492 A6 2.05724 -0.00071 -0.00028 -0.00604 -0.00648 2.05076 A7 2.04459 0.00258 -0.00116 0.00913 0.00749 2.05208 A8 2.10418 -0.00012 0.00257 0.00719 0.00931 2.11349 A9 2.13431 -0.00250 -0.00140 -0.01728 -0.02023 2.11408 A10 2.08302 -0.00149 0.00090 -0.00662 -0.00527 2.07775 A11 2.10604 -0.00083 -0.00230 -0.00359 -0.00741 2.09862 A12 2.09163 0.00229 0.00134 0.00993 0.01232 2.10395 A13 2.11085 0.00059 -0.00030 0.00348 0.00286 2.11371 A14 2.06639 -0.00156 -0.00013 -0.01107 -0.01108 2.05531 A15 2.10584 0.00096 0.00044 0.00739 0.00794 2.11378 A16 2.09497 -0.00059 0.00004 -0.00111 -0.00121 2.09377 A17 2.07412 -0.00053 -0.00027 -0.00580 -0.00603 2.06809 A18 2.11402 0.00113 0.00023 0.00705 0.00732 2.12133 A19 2.17419 -0.00158 0.00253 0.00350 0.00603 2.18023 A20 2.00794 0.00527 -0.00483 0.02420 0.01694 2.02488 A21 1.68093 0.00239 -0.00160 0.03172 0.02830 1.70923 A22 2.13448 0.00104 -0.00107 0.00848 0.00695 2.14143 A23 2.13533 -0.00201 0.00390 -0.01390 -0.01021 2.12512 A24 1.60241 -0.00404 -0.00204 -0.02944 -0.03149 1.57092 A25 1.61765 0.00260 -0.00662 0.01231 0.00749 1.62514 A26 1.99197 0.00073 0.00071 0.00173 0.00186 1.99383 A27 2.09632 0.00010 0.00082 0.00293 0.00337 2.09969 A28 2.14265 -0.00008 0.00087 0.00159 0.00209 2.14474 A29 1.96187 0.00036 0.00141 0.00783 0.00883 1.97069 D1 -0.05234 -0.00016 -0.00054 -0.00578 -0.00664 -0.05898 D2 3.13405 -0.00103 0.00061 -0.03225 -0.03224 3.10181 D3 3.08094 0.00048 -0.00104 0.01392 0.01292 3.09386 D4 -0.01587 -0.00039 0.00012 -0.01255 -0.01268 -0.02855 D5 -0.02796 0.00069 -0.00059 0.01997 0.01944 -0.00852 D6 3.12659 0.00029 -0.00027 0.00691 0.00682 3.13341 D7 3.12177 0.00006 -0.00010 0.00067 0.00039 3.12216 D8 -0.00687 -0.00035 0.00021 -0.01240 -0.01223 -0.01910 D9 0.09711 -0.00056 0.00157 -0.01935 -0.01775 0.07936 D10 -3.05925 -0.00297 0.00018 -0.09133 -0.09223 3.13171 D11 -3.08803 0.00033 0.00046 0.00671 0.00728 -3.08074 D12 0.03880 -0.00208 -0.00093 -0.06527 -0.06719 -0.02840 D13 -0.06538 0.00112 -0.00159 0.03181 0.03041 -0.03497 D14 3.00022 0.00087 -0.00256 0.02799 0.02561 3.02583 D15 3.09125 0.00355 -0.00012 0.10490 0.10465 -3.08729 D16 -0.12634 0.00331 -0.00110 0.10108 0.09985 -0.02649 D17 -0.28529 0.00564 0.00161 0.20194 0.20342 -0.08188 D18 2.39896 0.00674 0.00867 0.23637 0.24505 2.64401 D19 2.84076 0.00315 0.00013 0.12641 0.12654 2.96730 D20 -0.75817 0.00425 0.00720 0.16084 0.16817 -0.59000 D21 -0.01055 -0.00082 0.00059 -0.01954 -0.01923 -0.02978 D22 -3.13628 -0.00033 0.00016 -0.00536 -0.00536 3.14154 D23 -3.07679 -0.00044 0.00166 -0.01516 -0.01354 -3.09033 D24 0.08067 0.00005 0.00124 -0.00098 0.00033 0.08099 D25 -1.08576 0.00244 -0.00718 -0.05077 -0.05690 -1.14267 D26 0.59275 -0.00067 -0.01100 -0.06394 -0.07493 0.51782 D27 -2.78270 -0.00185 0.00061 -0.08356 -0.08210 -2.86480 D28 1.97946 0.00203 -0.00817 -0.05533 -0.06255 1.91691 D29 -2.62521 -0.00108 -0.01199 -0.06849 -0.08058 -2.70578 D30 0.28253 -0.00226 -0.00038 -0.08812 -0.08775 0.19478 D31 0.05878 -0.00013 0.00054 -0.00673 -0.00596 0.05282 D32 -3.09607 0.00026 0.00022 0.00654 0.00696 -3.08911 D33 -3.09904 -0.00065 0.00096 -0.02140 -0.02046 -3.11950 D34 0.02930 -0.00025 0.00064 -0.00813 -0.00755 0.02175 D35 1.35823 0.00332 -0.00358 0.12029 0.11671 1.47494 D36 1.33831 0.00046 0.00325 -0.09014 -0.08774 1.25056 D37 -0.80450 -0.00024 0.00499 -0.09769 -0.09260 -0.89710 D38 -2.79882 -0.00085 0.00540 -0.09819 -0.09279 -2.89160 Item Value Threshold Converged? Maximum Force 0.020752 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.302512 0.001800 NO RMS Displacement 0.085604 0.001200 NO Predicted change in Energy=-5.577146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063812 -0.603518 -0.124032 2 6 0 1.889375 -1.217842 0.169736 3 6 0 0.722329 -0.458082 0.579369 4 6 0 0.823851 0.977170 0.566937 5 6 0 2.081965 1.589834 0.194236 6 6 0 3.169319 0.832656 -0.108053 7 1 0 3.949807 -1.181268 -0.388467 8 1 0 1.793139 -2.301369 0.123748 9 1 0 2.135468 2.678198 0.191858 10 1 0 4.130130 1.284800 -0.341840 11 16 0 -1.893305 -0.121821 -0.811401 12 8 0 -1.341481 1.238874 -0.806667 13 8 0 -3.131975 -0.507519 -0.199866 14 6 0 -0.283809 1.751015 0.811756 15 1 0 -1.096597 1.423877 1.446611 16 1 0 -0.307983 2.806622 0.566286 17 6 0 -0.474099 -1.087095 0.866127 18 1 0 -0.579722 -2.150514 0.716447 19 1 0 -1.191011 -0.688964 1.561864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357570 0.000000 3 C 2.449177 1.451562 0.000000 4 C 2.827266 2.472081 1.438891 0.000000 5 C 2.424068 2.814379 2.488151 1.448141 0.000000 6 C 1.440132 2.433097 2.850669 2.444936 1.359057 7 H 1.090280 2.135020 3.446204 3.917046 3.392253 8 H 2.135112 1.088764 2.179893 3.447427 3.902544 9 H 3.425094 3.903867 3.461702 2.180487 1.089682 10 H 2.179499 3.397927 3.936924 3.442672 2.139019 11 S 5.027675 4.058640 2.981418 3.238909 4.443404 12 O 4.823588 4.174595 3.009994 2.577584 3.583987 13 O 6.196994 5.084793 3.932596 4.294281 5.633771 14 C 4.198343 3.734839 2.438529 1.373202 2.450346 15 H 4.887356 4.186301 2.757239 2.159050 3.420416 16 H 4.845059 4.602385 3.423449 2.151266 2.707554 17 C 3.705546 2.467400 1.381784 2.456701 3.761762 18 H 4.046596 2.695405 2.139732 3.431440 4.620334 19 H 4.577452 3.421478 2.163209 2.797419 4.216124 6 7 8 9 10 6 C 0.000000 7 H 2.178000 0.000000 8 H 3.430702 2.483588 0.000000 9 H 2.136544 4.303962 4.991785 0.000000 10 H 1.087313 2.473092 4.305683 2.490997 0.000000 11 S 5.199604 5.953424 4.383469 5.007759 6.203293 12 O 4.582618 5.833499 4.819215 3.893312 5.491511 13 O 6.442888 7.116259 5.251606 6.168323 7.481359 14 C 3.689651 5.287941 4.605310 2.663990 4.585956 15 H 4.578707 5.968290 4.896733 3.687001 5.525991 16 H 4.054986 5.911312 5.540950 2.475307 4.778858 17 C 4.231898 4.599328 2.676930 4.630542 5.318270 18 H 4.861524 4.762028 2.450412 5.564523 5.924868 19 H 4.910848 5.520342 3.684180 4.927491 5.986183 11 12 13 14 15 11 S 0.000000 12 O 1.468340 0.000000 13 O 1.434239 2.573707 0.000000 14 C 2.955102 2.000063 3.773117 0.000000 15 H 2.850008 2.274084 3.253298 1.081982 0.000000 16 H 3.603755 2.326146 4.421025 1.084042 1.819030 17 C 2.400000 2.993447 2.921739 2.845002 2.651311 18 H 2.859269 3.793166 3.170656 3.913896 3.684640 19 H 2.539145 3.057637 2.627538 2.709092 2.118088 16 17 18 19 16 H 0.000000 17 C 3.908777 0.000000 18 H 4.966850 1.079083 0.000000 19 H 3.740326 1.075417 1.795699 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 2.880501 -0.971968 -0.436644 2 6 0 1.703769 -1.517355 -0.035582 3 6 0 0.634104 -0.694407 0.498838 4 6 0 0.825913 0.731640 0.495995 5 6 0 2.077841 1.271713 0.008029 6 6 0 3.079131 0.454180 -0.411604 7 1 0 3.697101 -1.598620 -0.796065 8 1 0 1.534042 -2.591599 -0.086574 9 1 0 2.200668 2.354426 0.015231 10 1 0 4.039225 0.849904 -0.733893 11 16 0 -2.079014 -0.167366 -0.619228 12 8 0 -1.443134 1.155765 -0.650950 13 8 0 -3.273472 -0.486961 0.107525 14 6 0 -0.200145 1.568225 0.860706 15 1 0 -0.965621 1.279948 1.568964 16 1 0 -0.180558 2.627978 0.633357 17 6 0 -0.566102 -1.252935 0.894918 18 1 0 -0.754095 -2.304451 0.741975 19 1 0 -1.183758 -0.824727 1.664113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691661 0.6688514 0.5754815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6290602139 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002836 -0.000550 -0.001600 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.704041329243E-03 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176363 -0.002980914 -0.001187022 2 6 0.002248053 -0.002835269 -0.002849757 3 6 -0.006548125 -0.007940585 0.002396329 4 6 0.005891116 0.003620192 0.002747809 5 6 0.005173310 0.000054602 -0.002789762 6 6 -0.000140346 0.003604946 0.000654281 7 1 0.000364815 0.000347930 -0.000108809 8 1 0.000121311 -0.000314593 0.000990999 9 1 -0.000348810 0.000351292 -0.000189823 10 1 0.000166982 -0.000274543 -0.000467456 11 16 0.004308817 -0.004423352 0.004857495 12 8 0.003293658 -0.000836551 0.009612599 13 8 0.000354857 -0.000226607 -0.001962823 14 6 -0.009151715 0.008092773 -0.005765845 15 1 -0.003218894 0.000175597 -0.000967506 16 1 0.000494166 0.001781098 0.001884908 17 6 0.000981407 0.002227234 -0.010206005 18 1 -0.001397827 -0.001223492 0.001468930 19 1 -0.002769138 0.000800244 0.001881458 ------------------------------------------------------------------- Cartesian Forces: Max 0.010206005 RMS 0.003619080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011442656 RMS 0.002779445 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.83D-03 DEPred=-5.58D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 1.4270D+00 1.5548D+00 Trust test= 8.66D-01 RLast= 5.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00813 0.01262 0.01775 0.01926 0.02068 Eigenvalues --- 0.02095 0.02102 0.02117 0.02119 0.02131 Eigenvalues --- 0.02296 0.02657 0.03678 0.04376 0.07435 Eigenvalues --- 0.11324 0.11769 0.15816 0.15916 0.15981 Eigenvalues --- 0.15999 0.16010 0.16046 0.18092 0.19248 Eigenvalues --- 0.21985 0.22482 0.24286 0.24731 0.25396 Eigenvalues --- 0.31973 0.32532 0.32608 0.32908 0.33512 Eigenvalues --- 0.34807 0.34895 0.34990 0.34995 0.35560 Eigenvalues --- 0.37745 0.41814 0.43973 0.45215 0.45899 Eigenvalues --- 0.46651 0.52749 0.69232 0.890331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76201446D-03 EMin= 8.13307280D-03 Quartic linear search produced a step of 0.06625. Iteration 1 RMS(Cart)= 0.10969700 RMS(Int)= 0.00729333 Iteration 2 RMS(Cart)= 0.00966893 RMS(Int)= 0.00055699 Iteration 3 RMS(Cart)= 0.00008446 RMS(Int)= 0.00055460 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055460 Iteration 1 RMS(Cart)= 0.00020905 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56544 0.00136 -0.00098 -0.00132 -0.00235 2.56309 R2 2.72146 0.00366 0.00044 0.00690 0.00733 2.72878 R3 2.06033 0.00014 0.00002 0.00041 0.00043 2.06076 R4 2.74305 0.00444 -0.00010 0.01005 0.00991 2.75296 R5 2.05747 0.00026 -0.00013 0.00020 0.00007 2.05754 R6 2.71911 0.01140 -0.00113 0.01829 0.01683 2.73594 R7 2.61119 -0.00087 -0.00299 -0.01493 -0.01780 2.59339 R8 2.73659 0.00485 0.00004 0.00872 0.00880 2.74539 R9 2.59498 0.01144 -0.00349 0.01695 0.01296 2.60794 R10 2.56824 0.00002 -0.00056 -0.00266 -0.00318 2.56507 R11 2.05920 0.00033 -0.00004 0.00058 0.00054 2.05974 R12 2.05472 0.00013 0.00005 0.00059 0.00064 2.05536 R13 2.77476 0.00143 -0.00316 -0.00356 -0.00658 2.76818 R14 2.71032 -0.00108 -0.00050 -0.00173 -0.00222 2.70809 R15 4.53534 -0.00750 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00711 0.00000 0.00000 0.00000 3.77957 R17 2.04465 0.00180 -0.00025 0.00420 0.00395 2.04860 R18 2.04854 0.00130 -0.00064 0.00180 0.00116 2.04971 R19 2.03917 0.00114 -0.00051 0.00345 0.00295 2.04212 R20 2.03224 0.00336 -0.00057 0.01010 0.00954 2.04178 A1 2.10860 0.00096 -0.00016 -0.00006 -0.00031 2.10829 A2 2.11262 0.00003 0.00043 0.00445 0.00491 2.11753 A3 2.06191 -0.00099 -0.00026 -0.00440 -0.00462 2.05729 A4 2.11736 0.00004 -0.00001 0.00085 0.00074 2.11809 A5 2.11492 0.00013 0.00048 0.00155 0.00208 2.11700 A6 2.05076 -0.00017 -0.00043 -0.00241 -0.00280 2.04796 A7 2.05208 -0.00099 0.00050 0.00130 0.00193 2.05402 A8 2.11349 -0.00092 0.00062 -0.00695 -0.00622 2.10727 A9 2.11408 0.00187 -0.00134 0.00334 0.00103 2.11511 A10 2.07775 -0.00177 -0.00035 -0.00840 -0.00897 2.06879 A11 2.09862 -0.00098 -0.00049 -0.00134 -0.00424 2.09438 A12 2.10395 0.00264 0.00082 0.00424 0.00498 2.10893 A13 2.11371 0.00058 0.00019 0.00501 0.00522 2.11892 A14 2.05531 -0.00060 -0.00073 -0.00669 -0.00750 2.04781 A15 2.11378 0.00004 0.00053 0.00214 0.00259 2.11637 A16 2.09377 0.00119 -0.00008 0.00204 0.00194 2.09571 A17 2.06809 -0.00098 -0.00040 -0.00494 -0.00537 2.06272 A18 2.12133 -0.00021 0.00048 0.00289 0.00335 2.12468 A19 2.18023 0.00232 0.00040 0.00260 0.00300 2.18322 A20 2.02488 0.00732 0.00112 0.05216 0.05059 2.07547 A21 1.70923 -0.00766 0.00188 -0.02728 -0.02732 1.68191 A22 2.14143 0.00063 0.00046 0.01173 0.01161 2.15304 A23 2.12512 0.00121 -0.00068 -0.00497 -0.00532 2.11980 A24 1.57092 0.00082 -0.00209 -0.03125 -0.03312 1.53780 A25 1.62514 0.00499 0.00050 0.03745 0.03957 1.66471 A26 1.99383 -0.00130 0.00012 -0.00150 -0.00130 1.99253 A27 2.09969 0.00193 0.00022 0.01424 0.01441 2.11410 A28 2.14474 -0.00015 0.00014 0.00160 0.00169 2.14642 A29 1.97069 -0.00173 0.00058 -0.01160 -0.01108 1.95961 D1 -0.05898 0.00017 -0.00044 0.00652 0.00596 -0.05302 D2 3.10181 0.00031 -0.00214 0.00703 0.00469 3.10649 D3 3.09386 0.00009 0.00086 0.00713 0.00801 3.10186 D4 -0.02855 0.00024 -0.00084 0.00764 0.00673 -0.02181 D5 -0.00852 -0.00013 0.00129 0.00107 0.00244 -0.00608 D6 3.13341 0.00027 0.00045 0.01443 0.01500 -3.13478 D7 3.12216 -0.00004 0.00003 0.00053 0.00052 3.12267 D8 -0.01910 0.00035 -0.00081 0.01389 0.01308 -0.00602 D9 0.07936 -0.00032 -0.00118 -0.01823 -0.01943 0.05992 D10 3.13171 -0.00067 -0.00611 -0.04722 -0.05369 3.07801 D11 -3.08074 -0.00045 0.00048 -0.01867 -0.01816 -3.09890 D12 -0.02840 -0.00080 -0.00445 -0.04766 -0.05242 -0.08081 D13 -0.03497 0.00024 0.00201 0.02235 0.02446 -0.01052 D14 3.02583 -0.00114 0.00170 -0.05487 -0.05286 2.97297 D15 -3.08729 0.00075 0.00693 0.05190 0.05927 -3.02802 D16 -0.02649 -0.00064 0.00661 -0.02532 -0.01805 -0.04454 D17 -0.08188 0.00099 0.01348 0.07577 0.08933 0.00746 D18 2.64401 0.00073 0.01623 0.08559 0.10193 2.74594 D19 2.96730 0.00047 0.00838 0.04562 0.05389 3.02119 D20 -0.59000 0.00021 0.01114 0.05543 0.06649 -0.52351 D21 -0.02978 -0.00011 -0.00127 -0.01572 -0.01718 -0.04697 D22 3.14154 -0.00062 -0.00036 -0.03321 -0.03365 3.10790 D23 -3.09033 0.00145 -0.00090 0.06201 0.06125 -3.02908 D24 0.08099 0.00094 0.00002 0.04452 0.04479 0.12578 D25 -1.14267 0.00226 -0.00377 0.00669 0.00455 -1.13812 D26 0.51782 -0.00166 -0.00496 -0.04656 -0.05142 0.46640 D27 -2.86480 0.00095 -0.00544 -0.01940 -0.02395 -2.88875 D28 1.91691 0.00064 -0.00414 -0.07230 -0.07524 1.84168 D29 -2.70578 -0.00328 -0.00534 -0.12554 -0.13121 -2.83699 D30 0.19478 -0.00067 -0.00581 -0.09839 -0.10374 0.09104 D31 0.05282 0.00010 -0.00039 0.00379 0.00356 0.05638 D32 -3.08911 -0.00031 0.00046 -0.00999 -0.00946 -3.09857 D33 -3.11950 0.00061 -0.00136 0.02173 0.02050 -3.09900 D34 0.02175 0.00021 -0.00050 0.00795 0.00748 0.02923 D35 1.47494 0.00324 0.00773 0.20417 0.21191 1.68684 D36 1.25056 -0.00195 -0.00581 -0.11969 -0.12530 1.12526 D37 -0.89710 -0.00203 -0.00613 -0.12390 -0.13071 -1.02781 D38 -2.89160 -0.00089 -0.00615 -0.12146 -0.12756 -3.01917 Item Value Threshold Converged? Maximum Force 0.011489 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.664951 0.001800 NO RMS Displacement 0.115003 0.001200 NO Predicted change in Energy=-2.245792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015288 -0.614232 -0.176212 2 6 0 1.856258 -1.218310 0.186230 3 6 0 0.714310 -0.446435 0.657868 4 6 0 0.830631 0.996679 0.655563 5 6 0 2.074890 1.591856 0.199260 6 6 0 3.133057 0.824941 -0.167602 7 1 0 3.881878 -1.194799 -0.494289 8 1 0 1.748026 -2.301175 0.151825 9 1 0 2.129759 2.680174 0.175108 10 1 0 4.079994 1.264725 -0.472379 11 16 0 -1.720456 -0.148307 -0.886533 12 8 0 -1.292019 1.244891 -0.740762 13 8 0 -3.020521 -0.649716 -0.551743 14 6 0 -0.279891 1.778832 0.899590 15 1 0 -1.127047 1.444407 1.487551 16 1 0 -0.283417 2.841030 0.680038 17 6 0 -0.476289 -1.062958 0.950710 18 1 0 -0.592474 -2.132161 0.845388 19 1 0 -1.212765 -0.634389 1.615040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.453231 1.456804 0.000000 4 C 2.838945 2.485631 1.447797 0.000000 5 C 2.427375 2.818688 2.493216 1.452800 0.000000 6 C 1.444009 2.435219 2.854494 2.451175 1.357374 7 H 1.090509 2.137007 3.452680 3.928720 3.392884 8 H 2.135260 1.088803 2.182821 3.459943 3.907016 9 H 3.429387 3.908082 3.465867 2.180074 1.089968 10 H 2.179860 3.397680 3.941237 3.449994 2.139756 11 S 4.811331 3.884405 2.898645 3.193289 4.314135 12 O 4.725246 4.103453 2.973569 2.552837 3.512849 13 O 6.047584 4.964964 3.931087 4.358851 5.617104 14 C 4.212162 3.748983 2.449220 1.380062 2.463821 15 H 4.915795 4.205188 2.766632 2.173746 3.454539 16 H 4.853190 4.615225 3.435605 2.154840 2.711678 17 C 3.696270 2.459540 1.372364 2.457083 3.757822 18 H 4.045209 2.695533 2.141149 3.442514 4.626079 19 H 4.591886 3.435311 2.159890 2.785040 4.215362 6 7 8 9 10 6 C 0.000000 7 H 2.178716 0.000000 8 H 3.434085 2.488946 0.000000 9 H 2.136808 4.305047 4.996008 0.000000 10 H 1.087652 2.467587 4.306198 2.495226 0.000000 11 S 5.002066 5.712718 4.212291 4.894031 5.984429 12 O 4.481760 5.725561 4.755331 3.821966 5.378750 13 O 6.339456 6.924126 5.095230 6.175910 7.354501 14 C 3.700949 5.301481 4.617148 2.672771 4.599478 15 H 4.612132 5.998536 4.907096 3.722421 5.566587 16 H 4.056527 5.917487 5.554102 2.470678 4.780393 17 C 4.223998 4.593367 2.668141 4.626454 5.310650 18 H 4.863145 4.763739 2.446944 5.569416 5.925141 19 H 4.918702 5.542447 3.699386 4.922621 5.998104 11 12 13 14 15 11 S 0.000000 12 O 1.464857 0.000000 13 O 1.433061 2.571572 0.000000 14 C 2.996552 2.000063 3.938942 0.000000 15 H 2.919785 2.243302 3.482716 1.084072 0.000000 16 H 3.668155 2.362967 4.603730 1.084657 1.820535 17 C 2.400000 2.975343 2.983497 2.849027 2.645480 18 H 2.864886 3.796013 3.169390 3.923839 3.672871 19 H 2.598440 3.014594 2.821908 2.684355 2.084465 16 17 18 19 16 H 0.000000 17 C 3.918110 0.000000 18 H 4.985528 1.080642 0.000000 19 H 3.717050 1.080464 1.794560 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 2.760566 -1.049948 -0.477262 2 6 0 1.607819 -1.536889 0.045890 3 6 0 0.603462 -0.652446 0.621481 4 6 0 0.841916 0.773723 0.548706 5 6 0 2.066538 1.241484 -0.077494 6 6 0 3.001465 0.372476 -0.539230 7 1 0 3.528119 -1.714834 -0.874752 8 1 0 1.403710 -2.606178 0.067185 9 1 0 2.211113 2.319342 -0.150640 10 1 0 3.937588 0.716552 -0.973135 11 16 0 -1.969151 -0.180481 -0.627939 12 8 0 -1.408092 1.172127 -0.589590 13 8 0 -3.255945 -0.553314 -0.119193 14 6 0 -0.158669 1.659131 0.894331 15 1 0 -0.952060 1.418989 1.592954 16 1 0 -0.098251 2.710705 0.635443 17 6 0 -0.590177 -1.150908 1.079896 18 1 0 -0.809756 -2.207889 1.031275 19 1 0 -1.199272 -0.639240 1.811060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0481921 0.6944243 0.5989464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1331142486 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.019901 0.001192 0.006425 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.274074228707E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-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 0.000004773 -0.001155126 -0.000424780 2 6 0.001809242 -0.000829812 -0.000532054 3 6 0.001050212 -0.001782233 -0.000126255 4 6 -0.000960972 0.004177528 -0.000181045 5 6 0.001868270 -0.000065942 0.000280848 6 6 -0.000332056 0.001573559 -0.000059744 7 1 -0.000023268 0.000228296 -0.000058428 8 1 0.000135866 -0.000109758 0.000771075 9 1 0.000132464 0.000243844 0.000419483 10 1 -0.000136925 -0.000120220 -0.000205963 11 16 -0.001353856 -0.002480835 0.004786519 12 8 0.003154374 -0.000156205 0.005342160 13 8 0.002125175 -0.001127872 -0.000621800 14 6 0.000437864 0.001708894 -0.004706765 15 1 -0.000513077 0.000519435 -0.000371811 16 1 -0.000089358 0.000540581 0.001125719 17 6 -0.004146241 -0.000875120 -0.005410097 18 1 -0.001246964 -0.000550986 0.000463705 19 1 -0.001915521 0.000261972 -0.000490768 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410097 RMS 0.001835354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006019531 RMS 0.001589613 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.04D-03 DEPred=-2.25D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2954D+00 Trust test= 9.07D-01 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01324 0.01781 0.01904 0.02086 Eigenvalues --- 0.02100 0.02112 0.02119 0.02120 0.02145 Eigenvalues --- 0.02345 0.02715 0.04162 0.04396 0.06975 Eigenvalues --- 0.11011 0.11758 0.15427 0.15820 0.15986 Eigenvalues --- 0.15999 0.16000 0.16036 0.17302 0.20060 Eigenvalues --- 0.21986 0.22414 0.23874 0.24542 0.25266 Eigenvalues --- 0.31893 0.32438 0.32613 0.32907 0.33312 Eigenvalues --- 0.34819 0.34893 0.34985 0.34997 0.35398 Eigenvalues --- 0.38560 0.41813 0.43943 0.45110 0.45776 Eigenvalues --- 0.46528 0.49718 0.67851 0.890111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31660029D-03 EMin= 8.82180558D-03 Quartic linear search produced a step of 0.07654. Iteration 1 RMS(Cart)= 0.03587141 RMS(Int)= 0.00102573 Iteration 2 RMS(Cart)= 0.00122531 RMS(Int)= 0.00019420 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00019419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019419 Iteration 1 RMS(Cart)= 0.00005486 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56309 0.00026 -0.00018 0.00016 -0.00002 2.56307 R2 2.72878 0.00116 0.00056 0.00451 0.00509 2.73387 R3 2.06076 -0.00012 0.00003 -0.00025 -0.00021 2.06055 R4 2.75296 0.00202 0.00076 0.00650 0.00724 2.76020 R5 2.05754 0.00007 0.00001 0.00028 0.00028 2.05782 R6 2.73594 0.00602 0.00129 0.01682 0.01800 2.75394 R7 2.59339 0.00501 -0.00136 0.00252 0.00120 2.59459 R8 2.74539 0.00131 0.00067 0.00494 0.00562 2.75101 R9 2.60794 0.00039 0.00099 0.00465 0.00551 2.61345 R10 2.56507 -0.00050 -0.00024 -0.00224 -0.00246 2.56260 R11 2.05974 0.00024 0.00004 0.00094 0.00098 2.06072 R12 2.05536 -0.00011 0.00005 -0.00010 -0.00005 2.05532 R13 2.76818 0.00198 -0.00050 0.00679 0.00632 2.77450 R14 2.70809 -0.00168 -0.00017 -0.00221 -0.00238 2.70572 R15 4.53534 -0.00602 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00404 0.00000 0.00000 0.00000 3.77957 R17 2.04860 0.00004 0.00030 0.00160 0.00190 2.05050 R18 2.04971 0.00030 0.00009 0.00227 0.00236 2.05206 R19 2.04212 0.00063 0.00023 0.00373 0.00396 2.04608 R20 2.04178 0.00111 0.00073 0.00817 0.00890 2.05068 A1 2.10829 0.00043 -0.00002 0.00096 0.00083 2.10913 A2 2.11753 -0.00002 0.00038 0.00244 0.00285 2.12039 A3 2.05729 -0.00041 -0.00035 -0.00330 -0.00362 2.05366 A4 2.11809 0.00030 0.00006 0.00127 0.00119 2.11928 A5 2.11700 -0.00001 0.00016 0.00135 0.00158 2.11858 A6 2.04796 -0.00028 -0.00021 -0.00260 -0.00275 2.04521 A7 2.05402 -0.00105 0.00015 -0.00136 -0.00129 2.05273 A8 2.10727 -0.00075 -0.00048 -0.00677 -0.00710 2.10017 A9 2.11511 0.00174 0.00008 0.00729 0.00721 2.12232 A10 2.06879 -0.00073 -0.00069 -0.00365 -0.00439 2.06439 A11 2.09438 0.00128 -0.00032 0.00582 0.00508 2.09946 A12 2.10893 -0.00050 0.00038 0.00015 0.00073 2.10966 A13 2.11892 0.00051 0.00040 0.00299 0.00330 2.12222 A14 2.04781 -0.00028 -0.00057 -0.00336 -0.00391 2.04390 A15 2.11637 -0.00023 0.00020 0.00044 0.00067 2.11704 A16 2.09571 0.00058 0.00015 0.00198 0.00205 2.09776 A17 2.06272 -0.00038 -0.00041 -0.00299 -0.00337 2.05935 A18 2.12468 -0.00020 0.00026 0.00111 0.00138 2.12606 A19 2.18322 0.00489 0.00023 0.01819 0.01842 2.20164 A20 2.07547 0.00194 0.00387 0.05174 0.05491 2.13038 A21 1.68191 0.00040 -0.00209 0.00570 0.00304 1.68496 A22 2.15304 0.00011 0.00089 0.00273 0.00350 2.15654 A23 2.11980 0.00047 -0.00041 0.00052 0.00003 2.11984 A24 1.53780 -0.00242 -0.00253 -0.02361 -0.02608 1.51172 A25 1.66471 0.00235 0.00303 0.03121 0.03461 1.69933 A26 1.99253 -0.00065 -0.00010 -0.00595 -0.00592 1.98661 A27 2.11410 0.00129 0.00110 0.02050 0.02093 2.13502 A28 2.14642 0.00071 0.00013 0.00792 0.00738 2.15380 A29 1.95961 -0.00143 -0.00085 -0.00706 -0.00861 1.95100 D1 -0.05302 0.00028 0.00046 0.02167 0.02213 -0.03088 D2 3.10649 -0.00002 0.00036 0.02012 0.02047 3.12696 D3 3.10186 0.00032 0.00061 0.01257 0.01319 3.11505 D4 -0.02181 0.00003 0.00052 0.01102 0.01152 -0.01029 D5 -0.00608 0.00030 0.00019 0.00572 0.00592 -0.00015 D6 -3.13478 0.00002 0.00115 -0.00254 -0.00136 -3.13614 D7 3.12267 0.00026 0.00004 0.01455 0.01459 3.13726 D8 -0.00602 -0.00002 0.00100 0.00630 0.00730 0.00128 D9 0.05992 -0.00079 -0.00149 -0.03018 -0.03167 0.02825 D10 3.07801 -0.00118 -0.00411 -0.03722 -0.04138 3.03663 D11 -3.09890 -0.00051 -0.00139 -0.02866 -0.03004 -3.12894 D12 -0.08081 -0.00090 -0.00401 -0.03570 -0.03974 -0.12056 D13 -0.01052 0.00066 0.00187 0.01222 0.01414 0.00363 D14 2.97297 0.00096 -0.00405 0.02860 0.02458 2.99755 D15 -3.02802 0.00124 0.00454 0.02034 0.02506 -3.00296 D16 -0.04454 0.00154 -0.00138 0.03673 0.03550 -0.00904 D17 0.00746 0.00021 0.00684 0.01133 0.01812 0.02558 D18 2.74594 0.00166 0.00780 0.07532 0.08326 2.82920 D19 3.02119 -0.00040 0.00412 0.00337 0.00736 3.02855 D20 -0.52351 0.00105 0.00509 0.06737 0.07250 -0.45101 D21 -0.04697 -0.00007 -0.00132 0.01424 0.01284 -0.03413 D22 3.10790 0.00015 -0.00258 0.00866 0.00602 3.11392 D23 -3.02908 -0.00055 0.00469 -0.00281 0.00193 -3.02715 D24 0.12578 -0.00032 0.00343 -0.00839 -0.00488 0.12090 D25 -1.13812 0.00311 0.00035 0.02359 0.02434 -1.11378 D26 0.46640 0.00048 -0.00394 -0.00071 -0.00464 0.46177 D27 -2.88875 -0.00005 -0.00183 -0.01744 -0.01906 -2.90782 D28 1.84168 0.00341 -0.00576 0.04002 0.03459 1.87627 D29 -2.83699 0.00078 -0.01004 0.01572 0.00562 -2.83137 D30 0.09104 0.00024 -0.00794 -0.00101 -0.00881 0.08223 D31 0.05638 -0.00038 0.00027 -0.02360 -0.02332 0.03306 D32 -3.09857 -0.00009 -0.00072 -0.01508 -0.01579 -3.11436 D33 -3.09900 -0.00061 0.00157 -0.01783 -0.01626 -3.11526 D34 0.02923 -0.00032 0.00057 -0.00931 -0.00873 0.02050 D35 1.68684 -0.00068 0.01622 -0.00542 0.01080 1.69764 D36 1.12526 -0.00066 -0.00959 -0.04677 -0.05648 1.06879 D37 -1.02781 -0.00051 -0.01000 -0.04707 -0.05732 -1.08513 D38 -3.01917 0.00035 -0.00976 -0.03919 -0.04867 -3.06784 Item Value Threshold Converged? Maximum Force 0.006073 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.172286 0.001800 NO RMS Displacement 0.036010 0.001200 NO Predicted change in Energy=-7.009582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019311 -0.617395 -0.178533 2 6 0 1.866938 -1.220825 0.205535 3 6 0 0.716850 -0.445190 0.662852 4 6 0 0.836836 1.007178 0.658663 5 6 0 2.086374 1.594711 0.197427 6 6 0 3.135426 0.824630 -0.183878 7 1 0 3.886741 -1.196358 -0.496857 8 1 0 1.765358 -2.305015 0.200099 9 1 0 2.145895 2.683384 0.177158 10 1 0 4.079038 1.259587 -0.505345 11 16 0 -1.742007 -0.155020 -0.895504 12 8 0 -1.327906 1.237664 -0.684405 13 8 0 -3.018314 -0.715427 -0.568323 14 6 0 -0.267445 1.799074 0.915749 15 1 0 -1.113958 1.472940 1.511100 16 1 0 -0.260184 2.865435 0.710780 17 6 0 -0.477679 -1.067617 0.928952 18 1 0 -0.605983 -2.138639 0.835310 19 1 0 -1.266078 -0.618063 1.523870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356319 0.000000 3 C 2.457420 1.460633 0.000000 4 C 2.846636 2.496083 1.457322 0.000000 5 C 2.430048 2.824085 2.500682 1.455774 0.000000 6 C 1.446702 2.438152 2.859878 2.454937 1.356071 7 H 1.090396 2.138588 3.457946 3.936079 3.393143 8 H 2.136310 1.088952 2.184596 3.470311 3.912917 9 H 3.432858 3.914265 3.473622 2.180631 1.090488 10 H 2.180112 3.398703 3.946551 3.454055 2.139371 11 S 4.837147 3.920805 2.925517 3.227471 4.348857 12 O 4.753467 4.128339 2.971216 2.557941 3.544350 13 O 6.050988 4.971918 3.942114 4.397163 5.655169 14 C 4.223688 3.765605 2.463639 1.382978 2.469456 15 H 4.930342 4.224524 2.783990 2.179261 3.461602 16 H 4.865806 4.634375 3.452119 2.158538 2.717462 17 C 3.695695 2.458461 1.372997 2.470987 3.767955 18 H 4.060150 2.711888 2.155782 3.465414 4.646889 19 H 4.611154 3.452118 2.168696 2.795038 4.230219 6 7 8 9 10 6 C 0.000000 7 H 2.178721 0.000000 8 H 3.437906 2.493017 0.000000 9 H 2.136466 4.305490 5.002945 0.000000 10 H 1.087627 2.463477 4.307802 2.496007 0.000000 11 S 5.025482 5.738128 4.257280 4.931828 6.003158 12 O 4.510261 5.757793 4.785520 3.860012 5.409952 13 O 6.355162 6.922152 5.099096 6.227095 7.367296 14 C 3.706514 5.312752 4.635514 2.674272 4.604613 15 H 4.620662 6.013654 4.927690 3.724408 5.574834 16 H 4.061461 5.929042 5.576483 2.471257 4.783989 17 C 4.227707 4.593219 2.663380 4.638787 5.313827 18 H 4.880352 4.779867 2.460575 5.590877 5.940936 19 H 4.936700 5.565008 3.713190 4.935053 6.017770 11 12 13 14 15 11 S 0.000000 12 O 1.468200 0.000000 13 O 1.431804 2.585636 0.000000 14 C 3.045235 2.000063 4.011542 0.000000 15 H 2.972616 2.218416 3.569246 1.085077 0.000000 16 H 3.728149 2.395039 4.697441 1.085905 1.818924 17 C 2.400000 2.939409 2.969966 2.874420 2.682942 18 H 2.867231 3.772284 3.132900 3.953058 3.709209 19 H 2.508842 2.885138 2.730766 2.685076 2.096568 16 17 18 19 16 H 0.000000 17 C 3.945098 0.000000 18 H 5.017553 1.082737 0.000000 19 H 3.715871 1.085173 1.794991 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 2.759305 -1.077347 -0.466899 2 6 0 1.612366 -1.546150 0.084784 3 6 0 0.605756 -0.641095 0.633476 4 6 0 0.859566 0.790614 0.535623 5 6 0 2.091393 1.230648 -0.103323 6 6 0 3.008179 0.344417 -0.564870 7 1 0 3.522395 -1.752820 -0.854702 8 1 0 1.409967 -2.614090 0.150781 9 1 0 2.249465 2.306130 -0.190010 10 1 0 3.940942 0.669186 -1.020295 11 16 0 -1.989967 -0.174623 -0.632729 12 8 0 -1.424410 1.177696 -0.549126 13 8 0 -3.262386 -0.590759 -0.124947 14 6 0 -0.125198 1.698716 0.879453 15 1 0 -0.917777 1.484180 1.588807 16 1 0 -0.043826 2.749318 0.617150 17 6 0 -0.599285 -1.129634 1.074303 18 1 0 -0.837830 -2.185596 1.055342 19 1 0 -1.261979 -0.578845 1.733899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0322375 0.6889570 0.5924098 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5084317412 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006345 -0.001001 0.002087 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.319595891170E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000827435 -0.000144080 0.000406877 2 6 0.001196817 0.001296253 0.000370332 3 6 -0.000486044 0.000703505 -0.000989335 4 6 -0.004105328 0.000465044 0.000638475 5 6 -0.001169670 -0.000404021 0.000237581 6 6 -0.000249249 -0.000242070 0.000156315 7 1 -0.000251119 0.000066706 -0.000067167 8 1 0.000073419 0.000133611 0.000393042 9 1 0.000157820 -0.000036014 0.000329516 10 1 -0.000139396 -0.000027899 -0.000053859 11 16 0.001798219 0.002982441 0.005274057 12 8 0.000262462 -0.003712611 0.001379918 13 8 0.001758166 -0.000254042 -0.001095694 14 6 0.004552580 -0.002369438 -0.003059058 15 1 0.000248965 0.000013171 -0.000796622 16 1 -0.000300905 -0.000783442 0.000084939 17 6 -0.005063171 0.002399501 -0.005717057 18 1 0.000801146 0.001014315 0.000615511 19 1 0.001742721 -0.001100930 0.001892230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717057 RMS 0.001857037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006412331 RMS 0.001268007 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.55D-04 DEPred=-7.01D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0961D-01 Trust test= 6.49D-01 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01377 0.01800 0.01920 0.02086 Eigenvalues --- 0.02098 0.02114 0.02118 0.02123 0.02172 Eigenvalues --- 0.02341 0.02942 0.04277 0.05090 0.07112 Eigenvalues --- 0.10626 0.11720 0.15252 0.15844 0.15989 Eigenvalues --- 0.15998 0.16000 0.16042 0.17028 0.20132 Eigenvalues --- 0.21997 0.22354 0.23415 0.24679 0.25148 Eigenvalues --- 0.31907 0.32416 0.32630 0.32940 0.33421 Eigenvalues --- 0.34851 0.34893 0.34992 0.35000 0.36701 Eigenvalues --- 0.38588 0.41852 0.43996 0.45320 0.45932 Eigenvalues --- 0.46695 0.56133 0.68316 0.890171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.39687158D-04 EMin= 6.43057827D-03 Quartic linear search produced a step of -0.24256. Iteration 1 RMS(Cart)= 0.03289885 RMS(Int)= 0.00096991 Iteration 2 RMS(Cart)= 0.00098705 RMS(Int)= 0.00009154 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009154 Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56307 -0.00131 0.00000 -0.00329 -0.00327 2.55980 R2 2.73387 -0.00070 -0.00123 0.00266 0.00144 2.73531 R3 2.06055 -0.00022 0.00005 -0.00056 -0.00051 2.06004 R4 2.76020 -0.00049 -0.00176 0.00383 0.00207 2.76226 R5 2.05782 -0.00014 -0.00007 -0.00024 -0.00030 2.05752 R6 2.75394 -0.00189 -0.00437 0.00670 0.00227 2.75621 R7 2.59459 -0.00011 -0.00029 -0.00139 -0.00166 2.59293 R8 2.75101 -0.00146 -0.00136 0.00187 0.00050 2.75152 R9 2.61345 -0.00641 -0.00134 -0.01431 -0.01571 2.59774 R10 2.56260 -0.00063 0.00060 -0.00312 -0.00251 2.56009 R11 2.06072 -0.00003 -0.00024 0.00061 0.00037 2.06109 R12 2.05532 -0.00012 0.00001 -0.00025 -0.00024 2.05508 R13 2.77450 -0.00466 -0.00153 -0.00959 -0.01111 2.76338 R14 2.70572 -0.00172 0.00058 -0.00357 -0.00300 2.70272 R15 4.53534 -0.00455 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00265 0.00000 0.00000 0.00000 3.77957 R17 2.05050 -0.00064 -0.00046 -0.00076 -0.00122 2.04928 R18 2.05206 -0.00079 -0.00057 -0.00152 -0.00209 2.04997 R19 2.04608 -0.00115 -0.00096 -0.00150 -0.00246 2.04362 R20 2.05068 -0.00068 -0.00216 0.00235 0.00020 2.05088 A1 2.10913 -0.00007 -0.00020 0.00011 -0.00010 2.10902 A2 2.12039 -0.00003 -0.00069 0.00174 0.00105 2.12144 A3 2.05366 0.00010 0.00088 -0.00183 -0.00094 2.05272 A4 2.11928 0.00040 -0.00029 0.00226 0.00194 2.12122 A5 2.11858 -0.00013 -0.00038 0.00096 0.00059 2.11917 A6 2.04521 -0.00028 0.00067 -0.00325 -0.00257 2.04264 A7 2.05273 -0.00068 0.00031 -0.00234 -0.00206 2.05067 A8 2.10017 0.00044 0.00172 -0.00078 0.00099 2.10115 A9 2.12232 0.00033 -0.00175 0.00445 0.00261 2.12492 A10 2.06439 0.00080 0.00107 -0.00149 -0.00040 2.06400 A11 2.09946 0.00017 -0.00123 0.00579 0.00440 2.10386 A12 2.10966 -0.00099 -0.00018 -0.00404 -0.00407 2.10559 A13 2.12222 -0.00013 -0.00080 0.00226 0.00143 2.12365 A14 2.04390 0.00010 0.00095 -0.00256 -0.00159 2.04231 A15 2.11704 0.00003 -0.00016 0.00031 0.00016 2.11720 A16 2.09776 -0.00031 -0.00050 0.00020 -0.00031 2.09745 A17 2.05935 0.00017 0.00082 -0.00164 -0.00082 2.05853 A18 2.12606 0.00013 -0.00034 0.00147 0.00114 2.12720 A19 2.20164 0.00307 -0.00447 0.02206 0.01760 2.21924 A20 2.13038 0.00025 -0.01332 0.03090 0.01724 2.14762 A21 1.68496 -0.00134 -0.00074 0.00069 -0.00031 1.68465 A22 2.15654 -0.00053 -0.00085 0.00282 0.00195 2.15849 A23 2.11984 0.00082 -0.00001 0.00211 0.00216 2.12200 A24 1.51172 0.00057 0.00633 -0.02038 -0.01406 1.49766 A25 1.69933 0.00005 -0.00840 0.01786 0.00967 1.70900 A26 1.98661 -0.00013 0.00144 -0.00458 -0.00317 1.98344 A27 2.13502 -0.00073 -0.00508 0.00214 -0.00326 2.13177 A28 2.15380 -0.00038 -0.00179 -0.00344 -0.00556 2.14824 A29 1.95100 0.00031 0.00209 -0.01050 -0.00876 1.94224 D1 -0.03088 0.00021 -0.00537 0.01967 0.01428 -0.01660 D2 3.12696 0.00043 -0.00497 0.02201 0.01701 -3.13921 D3 3.11505 0.00007 -0.00320 0.01268 0.00949 3.12454 D4 -0.01029 0.00029 -0.00280 0.01502 0.01222 0.00193 D5 -0.00015 -0.00007 -0.00144 0.00439 0.00297 0.00281 D6 -3.13614 -0.00010 0.00033 -0.00249 -0.00214 -3.13828 D7 3.13726 0.00007 -0.00354 0.01112 0.00758 -3.13835 D8 0.00128 0.00004 -0.00177 0.00424 0.00247 0.00375 D9 0.02825 -0.00015 0.00768 -0.02818 -0.02050 0.00775 D10 3.03663 0.00062 0.01004 -0.01678 -0.00683 3.02981 D11 -3.12894 -0.00036 0.00729 -0.03039 -0.02309 3.13116 D12 -0.12056 0.00041 0.00964 -0.01899 -0.00941 -0.12997 D13 0.00363 -0.00004 -0.00343 0.01355 0.01014 0.01376 D14 2.99755 -0.00022 -0.00596 0.01520 0.00924 3.00678 D15 -3.00296 -0.00083 -0.00608 0.00243 -0.00359 -3.00656 D16 -0.00904 -0.00101 -0.00861 0.00408 -0.00450 -0.01354 D17 0.02558 0.00027 -0.00440 0.02579 0.02136 0.04694 D18 2.82920 -0.00271 -0.02020 -0.02080 -0.04093 2.78827 D19 3.02855 0.00100 -0.00179 0.03711 0.03526 3.06381 D20 -0.45101 -0.00198 -0.01759 -0.00949 -0.02703 -0.47805 D21 -0.03413 0.00019 -0.00311 0.00948 0.00633 -0.02780 D22 3.11392 0.00017 -0.00146 0.00840 0.00691 3.12083 D23 -3.02715 0.00027 -0.00047 0.00696 0.00649 -3.02067 D24 0.12090 0.00025 0.00118 0.00587 0.00707 0.12797 D25 -1.11378 -0.00045 -0.00590 0.01760 0.01189 -1.10189 D26 0.46177 -0.00071 0.00112 -0.00619 -0.00505 0.45672 D27 -2.90782 0.00015 0.00462 -0.00482 -0.00009 -2.90791 D28 1.87627 -0.00048 -0.00839 0.01954 0.01130 1.88757 D29 -2.83137 -0.00074 -0.00136 -0.00425 -0.00564 -2.83701 D30 0.08223 0.00012 0.00214 -0.00288 -0.00068 0.08155 D31 0.03306 -0.00015 0.00566 -0.01895 -0.01328 0.01978 D32 -3.11436 -0.00012 0.00383 -0.01182 -0.00797 -3.12234 D33 -3.11526 -0.00013 0.00394 -0.01783 -0.01389 -3.12915 D34 0.02050 -0.00010 0.00212 -0.01070 -0.00859 0.01191 D35 1.69764 0.00075 -0.00262 0.10066 0.09804 1.79568 D36 1.06879 -0.00096 0.01370 -0.07417 -0.06046 1.00833 D37 -1.08513 -0.00048 0.01390 -0.07501 -0.06111 -1.14624 D38 -3.06784 -0.00041 0.01181 -0.06790 -0.05613 -3.12397 Item Value Threshold Converged? Maximum Force 0.006363 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.218432 0.001800 NO RMS Displacement 0.033096 0.001200 NO Predicted change in Energy=-3.317281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004290 -0.619249 -0.191406 2 6 0 1.857607 -1.219277 0.208582 3 6 0 0.706816 -0.441969 0.664781 4 6 0 0.833115 1.011077 0.665100 5 6 0 2.082576 1.594534 0.197681 6 6 0 3.122958 0.823314 -0.199996 7 1 0 3.868080 -1.199217 -0.516795 8 1 0 1.758743 -2.303500 0.220884 9 1 0 2.147809 2.683218 0.187724 10 1 0 4.063786 1.255296 -0.533000 11 16 0 -1.712486 -0.149777 -0.909410 12 8 0 -1.339785 1.241009 -0.654099 13 8 0 -2.987253 -0.757762 -0.683913 14 6 0 -0.256265 1.806910 0.928933 15 1 0 -1.104619 1.486979 1.523855 16 1 0 -0.243201 2.872815 0.727770 17 6 0 -0.485317 -1.063143 0.939865 18 1 0 -0.604052 -2.135934 0.872572 19 1 0 -1.253589 -0.620272 1.565524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354586 0.000000 3 C 2.458225 1.461727 0.000000 4 C 2.847027 2.496492 1.458525 0.000000 5 C 2.429358 2.822811 2.501648 1.456040 0.000000 6 C 1.447462 2.437258 2.861211 2.455001 1.354741 7 H 1.090126 2.137423 3.458777 3.936151 3.391688 8 H 2.134964 1.088791 2.183780 3.469948 3.911531 9 H 3.432723 3.913325 3.474311 2.179991 1.090682 10 H 2.180169 3.397157 3.947738 3.454319 2.138731 11 S 4.794153 3.890926 2.901117 3.210413 4.320968 12 O 4.748224 4.125596 2.959803 2.552381 3.544441 13 O 6.013346 4.947951 3.945230 4.420841 5.658062 14 C 4.215759 3.761006 2.460642 1.374666 2.459676 15 H 4.925591 4.222386 2.782111 2.172270 3.453768 16 H 4.856499 4.629056 3.448810 2.151383 2.706332 17 C 3.695155 2.459359 1.372119 2.473085 3.769371 18 H 4.056169 2.709411 2.151992 3.465858 4.646486 19 H 4.606119 3.446685 2.164790 2.797570 4.231590 6 7 8 9 10 6 C 0.000000 7 H 2.178578 0.000000 8 H 3.437324 2.492572 0.000000 9 H 2.135529 4.304530 5.001983 0.000000 10 H 1.087500 2.462356 4.306576 2.495871 0.000000 11 S 4.983142 5.691941 4.238575 4.912377 5.956613 12 O 4.505192 5.752861 4.788530 3.866774 5.404946 13 O 6.329981 6.871565 5.072715 6.242512 7.334325 14 C 3.696091 5.304446 4.632177 2.663996 4.593948 15 H 4.613515 6.008963 4.925882 3.714097 5.567471 16 H 4.048732 5.918869 5.573056 2.458561 4.770329 17 C 4.228198 4.592651 2.662936 4.640505 5.314022 18 H 4.878336 4.775745 2.456741 5.591599 5.938416 19 H 4.935096 5.559022 3.703439 4.937700 6.016314 11 12 13 14 15 11 S 0.000000 12 O 1.462319 0.000000 13 O 1.430218 2.590391 0.000000 14 C 3.054294 2.000063 4.078862 0.000000 15 H 2.994871 2.204379 3.668434 1.084432 0.000000 16 H 3.738344 2.403091 4.764846 1.084799 1.815581 17 C 2.400000 2.929156 2.998265 2.879200 2.688439 18 H 2.889447 3.778329 3.162538 3.958554 3.714867 19 H 2.560713 2.898020 2.843318 2.700207 2.112921 16 17 18 19 16 H 0.000000 17 C 3.949097 0.000000 18 H 5.023818 1.081437 0.000000 19 H 3.731537 1.085277 1.788662 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 2.730121 -1.099442 -0.474185 2 6 0 1.593138 -1.549274 0.108760 3 6 0 0.595587 -0.628310 0.650390 4 6 0 0.863682 0.800464 0.531957 5 6 0 2.091431 1.218974 -0.129506 6 6 0 2.988472 0.319233 -0.599727 7 1 0 3.481496 -1.786289 -0.864124 8 1 0 1.390200 -2.614172 0.210122 9 1 0 2.261954 2.292036 -0.224619 10 1 0 3.914743 0.628152 -1.078524 11 16 0 -1.970606 -0.169364 -0.622598 12 8 0 -1.431783 1.185832 -0.515412 13 8 0 -3.257872 -0.623375 -0.195582 14 6 0 -0.097030 1.722213 0.874185 15 1 0 -0.886244 1.529621 1.592545 16 1 0 -0.005606 2.767293 0.598073 17 6 0 -0.604901 -1.101421 1.116976 18 1 0 -0.836880 -2.157405 1.141280 19 1 0 -1.235725 -0.543677 1.801672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0064617 0.6941074 0.5966221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6000603697 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005188 -0.000601 0.001834 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.343295044252E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000364629 0.000705540 0.000081548 2 6 -0.000720644 0.000631636 0.000384873 3 6 0.001410354 0.000899291 -0.000004903 4 6 0.001606529 -0.003835962 -0.000903553 5 6 -0.000852526 0.000316248 0.000014895 6 6 0.000560536 -0.000880321 -0.000076488 7 1 -0.000062699 -0.000055406 -0.000000562 8 1 -0.000020758 -0.000068781 -0.000003171 9 1 0.000165560 -0.000016090 0.000102336 10 1 -0.000046480 0.000023268 -0.000025102 11 16 -0.000009048 -0.000172875 0.005067277 12 8 0.000558757 -0.000937644 -0.000011059 13 8 0.002046593 -0.000153025 -0.000248623 14 6 -0.001325414 0.001231460 -0.000030150 15 1 -0.000395823 -0.000096335 -0.000330928 16 1 -0.000510730 0.000073596 -0.000118399 17 6 -0.003097426 0.002157181 -0.001951110 18 1 -0.000031279 0.000332133 -0.001115310 19 1 0.000359869 -0.000153916 -0.000831572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067277 RMS 0.001183556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004902948 RMS 0.000859162 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.37D-04 DEPred=-3.32D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.1015D-01 Trust test= 7.14D-01 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.01392 0.01846 0.01930 0.02045 Eigenvalues --- 0.02089 0.02111 0.02117 0.02119 0.02125 Eigenvalues --- 0.02386 0.03312 0.04405 0.05067 0.06878 Eigenvalues --- 0.09932 0.11735 0.15539 0.15860 0.15989 Eigenvalues --- 0.15994 0.16001 0.16051 0.17115 0.20105 Eigenvalues --- 0.21998 0.22195 0.22831 0.24691 0.24917 Eigenvalues --- 0.32170 0.32619 0.32647 0.32936 0.34515 Eigenvalues --- 0.34889 0.34957 0.34993 0.35061 0.37563 Eigenvalues --- 0.40847 0.42219 0.44142 0.45269 0.46163 Eigenvalues --- 0.46667 0.55780 0.68457 0.887071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38537009D-04 EMin= 7.09356199D-03 Quartic linear search produced a step of -0.20867. Iteration 1 RMS(Cart)= 0.01223247 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00009181 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001903 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55980 0.00017 0.00068 -0.00097 -0.00029 2.55951 R2 2.73531 -0.00073 -0.00030 -0.00051 -0.00082 2.73449 R3 2.06004 -0.00002 0.00011 -0.00023 -0.00013 2.05991 R4 2.76226 -0.00077 -0.00043 -0.00063 -0.00106 2.76120 R5 2.05752 0.00007 0.00006 0.00007 0.00013 2.05765 R6 2.75621 -0.00191 -0.00047 -0.00204 -0.00250 2.75371 R7 2.59293 -0.00001 0.00035 -0.00021 0.00013 2.59306 R8 2.75152 -0.00006 -0.00011 0.00049 0.00039 2.75191 R9 2.59774 0.00285 0.00328 0.00192 0.00521 2.60295 R10 2.56009 0.00052 0.00052 -0.00003 0.00049 2.56058 R11 2.06109 -0.00001 -0.00008 0.00015 0.00007 2.06116 R12 2.05508 -0.00002 0.00005 -0.00017 -0.00012 2.05496 R13 2.76338 -0.00153 0.00232 -0.00808 -0.00576 2.75762 R14 2.70272 -0.00180 0.00063 -0.00277 -0.00214 2.70058 R15 4.53534 -0.00490 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00103 0.00000 0.00000 0.00000 3.77957 R17 2.04928 0.00016 0.00025 -0.00018 0.00008 2.04936 R18 2.04997 0.00009 0.00044 -0.00069 -0.00025 2.04972 R19 2.04362 -0.00026 0.00051 -0.00205 -0.00153 2.04209 R20 2.05088 -0.00080 -0.00004 -0.00238 -0.00242 2.04845 A1 2.10902 -0.00020 0.00002 -0.00036 -0.00033 2.10869 A2 2.12144 0.00002 -0.00022 0.00001 -0.00021 2.12123 A3 2.05272 0.00018 0.00020 0.00035 0.00055 2.05327 A4 2.12122 0.00015 -0.00040 0.00136 0.00097 2.12219 A5 2.11917 -0.00006 -0.00012 -0.00004 -0.00017 2.11901 A6 2.04264 -0.00009 0.00054 -0.00136 -0.00083 2.04181 A7 2.05067 0.00031 0.00043 -0.00071 -0.00027 2.05041 A8 2.10115 0.00034 -0.00021 0.00172 0.00150 2.10265 A9 2.12492 -0.00069 -0.00054 -0.00103 -0.00156 2.12336 A10 2.06400 0.00003 0.00008 0.00005 0.00013 2.06413 A11 2.10386 0.00018 -0.00092 0.00372 0.00283 2.10669 A12 2.10559 -0.00019 0.00085 -0.00288 -0.00207 2.10352 A13 2.12365 -0.00001 -0.00030 0.00056 0.00027 2.12392 A14 2.04231 0.00013 0.00033 0.00018 0.00051 2.04282 A15 2.11720 -0.00012 -0.00003 -0.00078 -0.00082 2.11638 A16 2.09745 -0.00029 0.00006 -0.00085 -0.00077 2.09668 A17 2.05853 0.00018 0.00017 0.00036 0.00053 2.05906 A18 2.12720 0.00011 -0.00024 0.00049 0.00025 2.12745 A19 2.21924 0.00255 -0.00367 0.01535 0.01167 2.23091 A20 2.14762 -0.00175 -0.00360 0.00033 -0.00319 2.14443 A21 1.68465 0.00136 0.00007 0.00649 0.00661 1.69125 A22 2.15849 -0.00004 -0.00041 0.00011 -0.00029 2.15820 A23 2.12200 0.00027 -0.00045 0.00427 0.00381 2.12581 A24 1.49766 -0.00128 0.00293 -0.01006 -0.00713 1.49053 A25 1.70900 -0.00031 -0.00202 -0.00314 -0.00521 1.70379 A26 1.98344 -0.00021 0.00066 -0.00323 -0.00259 1.98085 A27 2.13177 -0.00024 0.00068 -0.00096 -0.00022 2.13155 A28 2.14824 0.00033 0.00116 0.00138 0.00260 2.15084 A29 1.94224 0.00029 0.00183 0.00151 0.00340 1.94564 D1 -0.01660 -0.00013 -0.00298 0.00205 -0.00093 -0.01753 D2 -3.13921 -0.00017 -0.00355 0.00471 0.00117 -3.13804 D3 3.12454 -0.00001 -0.00198 0.00206 0.00008 3.12462 D4 0.00193 -0.00005 -0.00255 0.00472 0.00217 0.00410 D5 0.00281 0.00007 -0.00062 0.00100 0.00038 0.00319 D6 -3.13828 0.00006 0.00045 -0.00025 0.00019 -3.13808 D7 -3.13835 -0.00005 -0.00158 0.00099 -0.00059 -3.13894 D8 0.00375 -0.00005 -0.00052 -0.00026 -0.00077 0.00297 D9 0.00775 0.00005 0.00428 -0.00325 0.00103 0.00878 D10 3.02981 -0.00034 0.00142 -0.00356 -0.00212 3.02769 D11 3.13116 0.00009 0.00482 -0.00579 -0.00098 3.13018 D12 -0.12997 -0.00030 0.00196 -0.00609 -0.00412 -0.13409 D13 0.01376 0.00010 -0.00212 0.00153 -0.00059 0.01318 D14 3.00678 0.00020 -0.00193 0.00807 0.00615 3.01293 D15 -3.00656 0.00041 0.00075 0.00164 0.00237 -3.00419 D16 -0.01354 0.00051 0.00094 0.00817 0.00911 -0.00443 D17 0.04694 -0.00075 -0.00446 -0.01999 -0.02444 0.02249 D18 2.78827 0.00052 0.00854 -0.01355 -0.00502 2.78324 D19 3.06381 -0.00108 -0.00736 -0.02027 -0.02762 3.03619 D20 -0.47805 0.00018 0.00564 -0.01383 -0.00820 -0.48624 D21 -0.02780 -0.00016 -0.00132 0.00140 0.00008 -0.02772 D22 3.12083 0.00006 -0.00144 0.00699 0.00555 3.12638 D23 -3.02067 -0.00029 -0.00135 -0.00573 -0.00708 -3.02774 D24 0.12797 -0.00008 -0.00148 -0.00014 -0.00161 0.12636 D25 -1.10189 0.00069 -0.00248 0.00265 0.00013 -1.10176 D26 0.45672 0.00004 0.00105 -0.00516 -0.00411 0.45260 D27 -2.90791 0.00010 0.00002 0.00102 0.00101 -2.90690 D28 1.88757 0.00081 -0.00236 0.00961 0.00722 1.89479 D29 -2.83701 0.00016 0.00118 0.00180 0.00298 -2.83403 D30 0.08155 0.00022 0.00014 0.00797 0.00810 0.08965 D31 0.01978 0.00008 0.00277 -0.00274 0.00003 0.01981 D32 -3.12234 0.00008 0.00166 -0.00143 0.00023 -3.12211 D33 -3.12915 -0.00015 0.00290 -0.00856 -0.00565 -3.13481 D34 0.01191 -0.00014 0.00179 -0.00726 -0.00546 0.00645 D35 1.79568 -0.00082 -0.02046 0.00992 -0.01054 1.78515 D36 1.00833 -0.00016 0.01262 -0.01242 0.00019 1.00852 D37 -1.14624 0.00001 0.01275 -0.01156 0.00122 -1.14502 D38 -3.12397 0.00037 0.01171 -0.00716 0.00453 -3.11944 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.056534 0.001800 NO RMS Displacement 0.012210 0.001200 NO Predicted change in Energy=-8.678573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011330 -0.619665 -0.185121 2 6 0 1.863639 -1.219577 0.211623 3 6 0 0.710289 -0.443604 0.661795 4 6 0 0.834081 1.008325 0.658698 5 6 0 2.084519 1.592851 0.194602 6 6 0 3.128186 0.822587 -0.197164 7 1 0 3.876569 -1.199877 -0.505966 8 1 0 1.766275 -2.303959 0.227566 9 1 0 2.150284 2.681558 0.186868 10 1 0 4.069564 1.255352 -0.527382 11 16 0 -1.732553 -0.140817 -0.898190 12 8 0 -1.354246 1.246634 -0.650531 13 8 0 -2.996913 -0.761094 -0.655433 14 6 0 -0.255849 1.807692 0.923950 15 1 0 -1.104448 1.488779 1.519145 16 1 0 -0.246374 2.873046 0.720410 17 6 0 -0.483528 -1.064083 0.931432 18 1 0 -0.608157 -2.133820 0.842656 19 1 0 -1.253455 -0.625274 1.555694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354435 0.000000 3 C 2.458262 1.461165 0.000000 4 C 2.846541 2.494677 1.457200 0.000000 5 C 2.428661 2.821140 2.500785 1.456246 0.000000 6 C 1.447029 2.436519 2.861342 2.455589 1.355001 7 H 1.090058 2.137104 3.458460 3.935649 3.391396 8 H 2.134787 1.088861 2.182792 3.467865 3.909922 9 H 3.431887 3.911730 3.473583 2.180533 1.090719 10 H 2.180067 3.396691 3.947825 3.454875 2.139059 11 S 4.821014 3.915099 2.914225 3.214348 4.332416 12 O 4.770527 4.144911 2.973451 2.561181 3.557979 13 O 6.028281 4.958523 3.947054 4.419762 5.664323 14 C 4.218596 3.763509 2.463835 1.377423 2.460777 15 H 4.928457 4.225440 2.786113 2.174649 3.454671 16 H 4.861240 4.632557 3.452363 2.156010 2.710800 17 C 3.695704 2.459979 1.372187 2.470901 3.767901 18 H 4.055820 2.709948 2.151242 3.462219 4.643119 19 H 4.606393 3.446157 2.165260 2.798402 4.232578 6 7 8 9 10 6 C 0.000000 7 H 2.178485 0.000000 8 H 3.436639 2.492069 0.000000 9 H 2.135309 4.304139 5.000450 0.000000 10 H 1.087438 2.462896 4.306249 2.495567 0.000000 11 S 5.004635 5.721686 4.264775 4.921338 5.979243 12 O 4.525214 5.776482 4.807850 3.878398 5.425215 13 O 6.343098 6.889094 5.084101 6.249396 7.349663 14 C 3.698516 5.307260 4.634610 2.663908 4.595720 15 H 4.615704 6.011695 4.928904 3.713619 5.568946 16 H 4.053884 5.923796 5.576292 2.462784 4.775065 17 C 4.228207 4.592929 2.663519 4.639091 5.313997 18 H 4.876662 4.775332 2.458701 5.588105 5.936713 19 H 4.936354 5.558575 3.701443 4.939055 6.017516 11 12 13 14 15 11 S 0.000000 12 O 1.459271 0.000000 13 O 1.429084 2.594099 0.000000 14 C 3.049186 2.000063 4.075112 0.000000 15 H 2.982215 2.197391 3.656793 1.084474 0.000000 16 H 3.729874 2.398348 4.760817 1.084665 1.813963 17 C 2.400000 2.932605 2.987816 2.880796 2.692221 18 H 2.875216 3.770109 3.136048 3.958061 3.718490 19 H 2.546719 2.895104 2.819073 2.704375 2.119613 16 17 18 19 16 H 0.000000 17 C 3.949906 0.000000 18 H 5.021408 1.080625 0.000000 19 H 3.734991 1.083995 1.789007 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 2.745467 -1.091631 -0.471313 2 6 0 1.606796 -1.547862 0.102949 3 6 0 0.601667 -0.634121 0.641277 4 6 0 0.862917 0.795016 0.528368 5 6 0 2.092752 1.221799 -0.124329 6 6 0 2.997781 0.328145 -0.591591 7 1 0 3.501889 -1.774327 -0.858585 8 1 0 1.408607 -2.613999 0.201381 9 1 0 2.261241 2.295935 -0.210994 10 1 0 3.925440 0.643206 -1.063509 11 16 0 -1.982720 -0.161934 -0.619949 12 8 0 -1.443905 1.189912 -0.511957 13 8 0 -3.258496 -0.634360 -0.182355 14 6 0 -0.101412 1.715753 0.874209 15 1 0 -0.892135 1.518023 1.589571 16 1 0 -0.016166 2.762284 0.602172 17 6 0 -0.601019 -1.112649 1.096747 18 1 0 -0.838319 -2.166893 1.093922 19 1 0 -1.237532 -0.564404 1.781820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158243 0.6909191 0.5931668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4746504835 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002569 -0.000207 -0.001070 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.353734089077E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000466782 0.000559720 -0.000154053 2 6 -0.000758658 0.000062386 0.000412661 3 6 0.000534942 0.000964250 -0.000312310 4 6 -0.000133213 -0.000788658 0.000085697 5 6 -0.000769097 0.000293822 0.000247735 6 6 0.000299077 -0.000555549 -0.000043497 7 1 0.000000608 -0.000060283 0.000032630 8 1 -0.000004547 -0.000108546 -0.000062128 9 1 0.000020746 -0.000048404 -0.000072770 10 1 -0.000035909 0.000041707 -0.000000545 11 16 0.000578553 -0.002014837 0.004014402 12 8 0.001008863 0.000609816 0.000524648 13 8 0.001337062 -0.000021923 -0.000257756 14 6 0.000250753 -0.000622207 -0.000825561 15 1 -0.000085882 -0.000163877 -0.000043527 16 1 -0.000009850 -0.000080036 -0.000092877 17 6 -0.003195405 0.002175504 -0.003108689 18 1 0.000207802 -0.000229963 -0.000304890 19 1 0.000287371 -0.000012922 -0.000039171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014402 RMS 0.000978081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660199 RMS 0.000600637 Search for a local minimum. Step number 11 out of a maximum of 97 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 8 9 10 11 DE= -1.04D-04 DEPred=-8.68D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 2.4000D+00 1.4832D-01 Trust test= 1.20D+00 RLast= 4.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00749 0.01386 0.01791 0.01936 0.02015 Eigenvalues --- 0.02093 0.02115 0.02119 0.02122 0.02133 Eigenvalues --- 0.02353 0.03267 0.04278 0.04968 0.06798 Eigenvalues --- 0.09676 0.11708 0.15179 0.15716 0.15964 Eigenvalues --- 0.15999 0.16001 0.16020 0.16712 0.17359 Eigenvalues --- 0.21996 0.22227 0.22936 0.24681 0.25041 Eigenvalues --- 0.32199 0.32591 0.32904 0.33111 0.33812 Eigenvalues --- 0.34872 0.34897 0.34991 0.35035 0.37454 Eigenvalues --- 0.41616 0.43261 0.45039 0.45215 0.45893 Eigenvalues --- 0.47085 0.56596 0.68715 0.870781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.68272592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25549 -0.25549 Iteration 1 RMS(Cart)= 0.00463881 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55951 0.00050 -0.00007 0.00138 0.00131 2.56082 R2 2.73449 -0.00030 -0.00021 -0.00057 -0.00078 2.73371 R3 2.05991 0.00002 -0.00003 0.00007 0.00004 2.05995 R4 2.76120 -0.00041 -0.00027 -0.00074 -0.00101 2.76019 R5 2.05765 0.00011 0.00003 0.00040 0.00043 2.05808 R6 2.75371 -0.00125 -0.00064 -0.00200 -0.00264 2.75107 R7 2.59306 0.00020 0.00003 0.00088 0.00091 2.59397 R8 2.75191 -0.00042 0.00010 -0.00090 -0.00080 2.75110 R9 2.60295 -0.00085 0.00133 -0.00295 -0.00162 2.60133 R10 2.56058 0.00036 0.00013 0.00088 0.00101 2.56159 R11 2.06116 -0.00005 0.00002 -0.00014 -0.00013 2.06103 R12 2.05496 -0.00001 -0.00003 -0.00007 -0.00010 2.05486 R13 2.75762 0.00033 -0.00147 0.00138 -0.00009 2.75753 R14 2.70058 -0.00122 -0.00055 -0.00167 -0.00222 2.69836 R15 4.53534 -0.00466 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00095 0.00000 0.00000 0.00000 3.77957 R17 2.04936 0.00009 0.00002 0.00043 0.00045 2.04980 R18 2.04972 -0.00006 -0.00007 -0.00020 -0.00026 2.04946 R19 2.04209 0.00023 -0.00039 0.00100 0.00060 2.04269 R20 2.04845 -0.00023 -0.00062 -0.00062 -0.00124 2.04721 A1 2.10869 -0.00013 -0.00008 -0.00024 -0.00032 2.10837 A2 2.12123 0.00001 -0.00005 -0.00027 -0.00032 2.12091 A3 2.05327 0.00012 0.00014 0.00051 0.00065 2.05391 A4 2.12219 -0.00007 0.00025 -0.00010 0.00014 2.12233 A5 2.11901 0.00001 -0.00004 -0.00014 -0.00018 2.11882 A6 2.04181 0.00006 -0.00021 0.00025 0.00004 2.04184 A7 2.05041 0.00012 -0.00007 -0.00005 -0.00012 2.05029 A8 2.10265 0.00010 0.00038 -0.00013 0.00025 2.10290 A9 2.12336 -0.00022 -0.00040 0.00043 0.00003 2.12339 A10 2.06413 0.00036 0.00003 0.00102 0.00105 2.06518 A11 2.10669 -0.00042 0.00072 -0.00016 0.00056 2.10725 A12 2.10352 0.00005 -0.00053 -0.00102 -0.00155 2.10197 A13 2.12392 -0.00015 0.00007 -0.00047 -0.00040 2.12351 A14 2.04282 0.00012 0.00013 0.00058 0.00071 2.04353 A15 2.11638 0.00003 -0.00021 -0.00011 -0.00032 2.11606 A16 2.09668 -0.00013 -0.00020 -0.00020 -0.00040 2.09628 A17 2.05906 0.00012 0.00013 0.00049 0.00062 2.05968 A18 2.12745 0.00001 0.00006 -0.00028 -0.00022 2.12723 A19 2.23091 0.00159 0.00298 0.00861 0.01159 2.24251 A20 2.14443 -0.00058 -0.00082 -0.00077 -0.00159 2.14284 A21 1.69125 0.00008 0.00169 0.00170 0.00338 1.69464 A22 2.15820 -0.00016 -0.00007 -0.00089 -0.00096 2.15724 A23 2.12581 0.00009 0.00097 0.00045 0.00142 2.12723 A24 1.49053 -0.00015 -0.00182 -0.00156 -0.00338 1.48715 A25 1.70379 -0.00003 -0.00133 -0.00129 -0.00262 1.70116 A26 1.98085 0.00008 -0.00066 0.00062 -0.00005 1.98081 A27 2.13155 -0.00032 -0.00006 -0.00270 -0.00277 2.12878 A28 2.15084 -0.00001 0.00066 -0.00006 0.00059 2.15143 A29 1.94564 0.00032 0.00087 0.00187 0.00273 1.94836 D1 -0.01753 -0.00004 -0.00024 -0.00056 -0.00080 -0.01833 D2 -3.13804 -0.00004 0.00030 -0.00086 -0.00056 -3.13860 D3 3.12462 -0.00002 0.00002 -0.00055 -0.00053 3.12408 D4 0.00410 -0.00003 0.00056 -0.00085 -0.00029 0.00381 D5 0.00319 0.00001 0.00010 0.00031 0.00041 0.00360 D6 -3.13808 0.00003 0.00005 0.00139 0.00144 -3.13664 D7 -3.13894 -0.00001 -0.00015 0.00030 0.00015 -3.13878 D8 0.00297 0.00002 -0.00020 0.00139 0.00119 0.00416 D9 0.00878 0.00002 0.00026 -0.00066 -0.00040 0.00838 D10 3.02769 0.00001 -0.00054 0.00159 0.00105 3.02874 D11 3.13018 0.00002 -0.00025 -0.00038 -0.00063 3.12955 D12 -0.13409 0.00001 -0.00105 0.00187 0.00081 -0.13327 D13 0.01318 0.00004 -0.00015 0.00207 0.00192 0.01510 D14 3.01293 0.00000 0.00157 0.00066 0.00224 3.01517 D15 -3.00419 0.00003 0.00061 -0.00016 0.00044 -3.00375 D16 -0.00443 -0.00001 0.00233 -0.00157 0.00076 -0.00367 D17 0.02249 -0.00014 -0.00624 -0.00474 -0.01099 0.01150 D18 2.78324 -0.00013 -0.00128 -0.00733 -0.00861 2.77463 D19 3.03619 -0.00013 -0.00706 -0.00244 -0.00950 3.02670 D20 -0.48624 -0.00012 -0.00209 -0.00502 -0.00712 -0.49336 D21 -0.02772 -0.00008 0.00002 -0.00240 -0.00238 -0.03009 D22 3.12638 -0.00007 0.00142 -0.00273 -0.00131 3.12507 D23 -3.02774 0.00000 -0.00181 -0.00107 -0.00287 -3.03061 D24 0.12636 0.00001 -0.00041 -0.00140 -0.00181 0.12455 D25 -1.10176 0.00011 0.00003 0.00098 0.00102 -1.10074 D26 0.45260 -0.00003 -0.00105 0.00012 -0.00093 0.45168 D27 -2.90690 0.00007 0.00026 0.00128 0.00154 -2.90536 D28 1.89479 0.00010 0.00184 -0.00029 0.00156 1.89635 D29 -2.83403 -0.00005 0.00076 -0.00115 -0.00039 -2.83442 D30 0.08965 0.00005 0.00207 0.00001 0.00208 0.09173 D31 0.01981 0.00005 0.00001 0.00119 0.00119 0.02101 D32 -3.12211 0.00002 0.00006 0.00006 0.00012 -3.12199 D33 -3.13481 0.00004 -0.00144 0.00153 0.00009 -3.13472 D34 0.00645 0.00001 -0.00140 0.00041 -0.00099 0.00547 D35 1.78515 -0.00035 -0.00269 -0.00276 -0.00545 1.77970 D36 1.00852 -0.00019 0.00005 0.00022 0.00027 1.00879 D37 -1.14502 -0.00001 0.00031 0.00129 0.00161 -1.14341 D38 -3.11944 -0.00008 0.00116 0.00079 0.00194 -3.11750 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.023112 0.001800 NO RMS Displacement 0.004632 0.001200 NO Predicted change in Energy=-2.011873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013066 -0.619538 -0.182564 2 6 0 1.863727 -1.219096 0.212307 3 6 0 0.710170 -0.442907 0.659829 4 6 0 0.834665 1.007559 0.657016 5 6 0 2.084637 1.592683 0.193750 6 6 0 3.129815 0.822303 -0.195602 7 1 0 3.878667 -1.200570 -0.501004 8 1 0 1.766068 -2.303675 0.228544 9 1 0 2.150227 2.681327 0.185168 10 1 0 4.071167 1.255470 -0.525194 11 16 0 -1.740579 -0.136195 -0.894434 12 8 0 -1.358540 1.250610 -0.649172 13 8 0 -2.996595 -0.768904 -0.647394 14 6 0 -0.253680 1.807619 0.922221 15 1 0 -1.102715 1.488322 1.517018 16 1 0 -0.244977 2.872709 0.718009 17 6 0 -0.484594 -1.062997 0.928624 18 1 0 -0.609308 -2.132223 0.830425 19 1 0 -1.252008 -0.627445 1.557105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355128 0.000000 3 C 2.458486 1.460630 0.000000 4 C 2.845658 2.492936 1.455801 0.000000 5 C 2.428480 2.820505 2.500003 1.455821 0.000000 6 C 1.446619 2.436530 2.861328 2.455400 1.355536 7 H 1.090078 2.137554 3.458463 3.934818 3.391680 8 H 2.135492 1.089088 2.182518 3.466319 3.909514 9 H 3.431535 3.911026 3.472737 2.180561 1.090652 10 H 2.180053 3.397083 3.947792 3.454565 2.139368 11 S 4.830892 3.922828 2.918215 3.216684 4.336524 12 O 4.777668 4.150253 2.976750 2.564245 3.561320 13 O 6.029461 4.956258 3.944009 4.419939 5.665998 14 C 4.217021 3.761436 2.462260 1.376563 2.458575 15 H 4.926592 4.222815 2.784057 2.173518 3.452701 16 H 4.860213 4.630901 3.450942 2.155953 2.709320 17 C 3.696622 2.460099 1.372670 2.470104 3.767442 18 H 4.054128 2.707725 2.150329 3.460254 4.640864 19 H 4.606231 3.444756 2.165480 2.799572 4.233309 6 7 8 9 10 6 C 0.000000 7 H 2.178547 0.000000 8 H 3.436778 2.492420 0.000000 9 H 2.135544 4.304354 4.999971 0.000000 10 H 1.087386 2.463691 4.306868 2.495534 0.000000 11 S 5.012766 5.732680 4.272660 4.923652 5.987442 12 O 4.531501 5.784339 4.813160 3.880016 5.431124 13 O 6.345782 6.890355 5.079936 6.251962 7.352977 14 C 3.697082 5.305758 4.632851 2.661838 4.593928 15 H 4.614213 6.009720 4.926391 3.711970 5.567217 16 H 4.053156 5.923010 5.574839 2.461209 4.773899 17 C 4.228733 4.593562 2.663620 4.638423 5.314492 18 H 4.874730 4.773112 2.456434 5.585845 5.934729 19 H 4.937016 5.557708 3.699136 4.940181 6.018100 11 12 13 14 15 11 S 0.000000 12 O 1.459225 0.000000 13 O 1.427909 2.600320 0.000000 14 C 3.047871 2.000063 4.077468 0.000000 15 H 2.976748 2.194160 3.656027 1.084710 0.000000 16 H 3.726970 2.395916 4.764144 1.084525 1.814017 17 C 2.400000 2.933598 2.980012 2.879895 2.690262 18 H 2.870373 3.767508 3.121174 3.956925 3.717958 19 H 2.547562 2.899328 2.814855 2.707263 2.121407 16 17 18 19 16 H 0.000000 17 C 3.948614 0.000000 18 H 5.019434 1.080945 0.000000 19 H 3.737549 1.083337 1.790387 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 2.749219 -1.090985 -0.470275 2 6 0 1.608390 -1.548002 0.100701 3 6 0 0.602195 -0.635288 0.637327 4 6 0 0.863865 0.792579 0.527419 5 6 0 2.093790 1.221416 -0.122811 6 6 0 3.001095 0.328598 -0.588807 7 1 0 3.506623 -1.773592 -0.855834 8 1 0 1.410046 -2.614498 0.197446 9 1 0 2.261863 2.295646 -0.208269 10 1 0 3.929125 0.645091 -1.058915 11 16 0 -1.988074 -0.156314 -0.618486 12 8 0 -1.446259 1.194284 -0.510515 13 8 0 -3.256479 -0.642731 -0.178632 14 6 0 -0.099244 1.713057 0.873926 15 1 0 -0.890955 1.513565 1.588064 16 1 0 -0.014864 2.759866 0.603251 17 6 0 -0.601734 -1.114390 1.090359 18 1 0 -0.840099 -2.168630 1.076147 19 1 0 -1.236112 -0.570753 1.780027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183736 0.6901647 0.5921722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4583634273 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000874 -0.000115 -0.000032 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.355933838159E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000120342 0.000076923 0.000032108 2 6 -0.000028908 -0.000002169 -0.000001524 3 6 0.000101929 0.000170587 -0.000096886 4 6 0.000451308 -0.000289034 -0.000031045 5 6 0.000101172 0.000034140 0.000028524 6 6 -0.000098063 -0.000129585 0.000013615 7 1 -0.000026817 -0.000034351 0.000054655 8 1 0.000050318 0.000010797 -0.000075507 9 1 0.000009369 -0.000035562 -0.000083787 10 1 -0.000018516 0.000032854 0.000021993 11 16 0.001817794 -0.001827081 0.003850281 12 8 0.000602016 0.000121354 0.000622978 13 8 0.000620980 0.000169072 -0.000172535 14 6 -0.001044901 -0.000144300 -0.000651246 15 1 -0.000017430 -0.000026778 0.000090826 16 1 0.000064325 0.000004658 -0.000028035 17 6 -0.002691879 0.001954183 -0.003596623 18 1 0.000121028 -0.000152340 0.000021306 19 1 0.000106615 0.000066632 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850281 RMS 0.000924368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004605929 RMS 0.000525707 Search for a local minimum. Step number 12 out of a maximum of 97 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 8 9 10 11 12 DE= -2.20D-05 DEPred=-2.01D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.4000D+00 7.5591D-02 Trust test= 1.09D+00 RLast= 2.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00742 0.01385 0.01831 0.01917 0.02030 Eigenvalues --- 0.02101 0.02115 0.02119 0.02123 0.02185 Eigenvalues --- 0.02424 0.03318 0.04323 0.04879 0.07050 Eigenvalues --- 0.09400 0.11613 0.13196 0.15683 0.15945 Eigenvalues --- 0.16000 0.16007 0.16018 0.16215 0.17470 Eigenvalues --- 0.21993 0.22207 0.22806 0.24742 0.24900 Eigenvalues --- 0.32178 0.32656 0.32938 0.33167 0.34470 Eigenvalues --- 0.34851 0.34896 0.34990 0.35038 0.37146 Eigenvalues --- 0.41651 0.43479 0.45147 0.45317 0.46408 Eigenvalues --- 0.47698 0.57463 0.68331 0.851661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.88402219D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08620 -0.06661 -0.01960 Iteration 1 RMS(Cart)= 0.00150166 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56082 -0.00017 0.00011 -0.00048 -0.00037 2.56045 R2 2.73371 -0.00007 -0.00008 -0.00014 -0.00022 2.73349 R3 2.05995 -0.00002 0.00000 -0.00007 -0.00006 2.05988 R4 2.76019 -0.00010 -0.00011 -0.00015 -0.00025 2.75994 R5 2.05808 -0.00002 0.00004 -0.00004 0.00000 2.05808 R6 2.75107 -0.00024 -0.00028 -0.00040 -0.00067 2.75039 R7 2.59397 -0.00001 0.00008 0.00011 0.00019 2.59416 R8 2.75110 0.00000 -0.00006 0.00011 0.00004 2.75115 R9 2.60133 0.00038 -0.00004 0.00113 0.00109 2.60242 R10 2.56159 -0.00007 0.00010 -0.00023 -0.00013 2.56146 R11 2.06103 -0.00003 -0.00001 -0.00009 -0.00010 2.06093 R12 2.05486 -0.00001 -0.00001 -0.00004 -0.00005 2.05481 R13 2.75753 -0.00015 -0.00012 -0.00087 -0.00099 2.75654 R14 2.69836 -0.00065 -0.00023 -0.00095 -0.00119 2.69717 R15 4.53534 -0.00461 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00105 0.00000 0.00000 0.00000 3.77957 R17 2.04980 0.00007 0.00004 0.00017 0.00021 2.05002 R18 2.04946 0.00001 -0.00003 -0.00004 -0.00007 2.04938 R19 2.04269 0.00013 0.00002 0.00037 0.00039 2.04308 R20 2.04721 -0.00005 -0.00015 -0.00026 -0.00041 2.04680 A1 2.10837 0.00004 -0.00003 0.00012 0.00008 2.10845 A2 2.12091 -0.00007 -0.00003 -0.00039 -0.00042 2.12048 A3 2.05391 0.00003 0.00007 0.00027 0.00034 2.05425 A4 2.12233 -0.00008 0.00003 -0.00027 -0.00024 2.12210 A5 2.11882 -0.00003 -0.00002 -0.00031 -0.00033 2.11849 A6 2.04184 0.00011 -0.00001 0.00058 0.00057 2.04241 A7 2.05029 0.00009 -0.00002 0.00028 0.00027 2.05055 A8 2.10290 0.00005 0.00005 0.00010 0.00015 2.10305 A9 2.12339 -0.00014 -0.00003 -0.00025 -0.00028 2.12311 A10 2.06518 0.00002 0.00009 -0.00004 0.00005 2.06523 A11 2.10725 -0.00038 0.00010 -0.00067 -0.00057 2.10668 A12 2.10197 0.00035 -0.00017 0.00067 0.00050 2.10246 A13 2.12351 -0.00011 -0.00003 -0.00030 -0.00033 2.12318 A14 2.04353 0.00010 0.00007 0.00043 0.00050 2.04403 A15 2.11606 0.00002 -0.00004 -0.00012 -0.00016 2.11590 A16 2.09628 0.00004 -0.00005 0.00019 0.00014 2.09642 A17 2.05968 0.00002 0.00006 0.00016 0.00023 2.05991 A18 2.12723 -0.00006 -0.00001 -0.00035 -0.00037 2.12686 A19 2.24251 0.00038 0.00123 0.00259 0.00381 2.24632 A20 2.14284 -0.00041 -0.00020 -0.00025 -0.00045 2.14240 A21 1.69464 -0.00038 0.00042 0.00016 0.00058 1.69521 A22 2.15724 -0.00003 -0.00009 0.00003 -0.00006 2.15718 A23 2.12723 0.00000 0.00020 -0.00028 -0.00008 2.12716 A24 1.48715 0.00012 -0.00043 0.00023 -0.00020 1.48695 A25 1.70116 0.00023 -0.00033 -0.00024 -0.00057 1.70059 A26 1.98081 0.00004 -0.00005 0.00022 0.00017 1.98098 A27 2.12878 -0.00011 -0.00024 -0.00091 -0.00115 2.12762 A28 2.15143 -0.00009 0.00010 -0.00073 -0.00063 2.15080 A29 1.94836 0.00015 0.00030 0.00069 0.00099 1.94936 D1 -0.01833 -0.00004 -0.00009 -0.00096 -0.00105 -0.01938 D2 -3.13860 -0.00004 -0.00003 -0.00083 -0.00085 -3.13945 D3 3.12408 -0.00003 -0.00004 -0.00118 -0.00122 3.12286 D4 0.00381 -0.00003 0.00002 -0.00104 -0.00103 0.00279 D5 0.00360 0.00001 0.00004 0.00058 0.00063 0.00422 D6 -3.13664 0.00002 0.00013 0.00049 0.00062 -3.13602 D7 -3.13878 0.00000 0.00000 0.00079 0.00079 -3.13799 D8 0.00416 0.00001 0.00009 0.00070 0.00079 0.00495 D9 0.00838 0.00002 -0.00001 0.00036 0.00034 0.00873 D10 3.02874 0.00000 0.00005 0.00145 0.00150 3.03024 D11 3.12955 0.00002 -0.00007 0.00022 0.00014 3.12970 D12 -0.13327 0.00000 -0.00001 0.00131 0.00130 -0.13198 D13 0.01510 0.00003 0.00015 0.00059 0.00075 0.01584 D14 3.01517 0.00001 0.00031 0.00027 0.00058 3.01575 D15 -3.00375 0.00004 0.00008 -0.00054 -0.00046 -3.00420 D16 -0.00367 0.00001 0.00024 -0.00086 -0.00062 -0.00429 D17 0.01150 0.00009 -0.00143 0.00256 0.00114 0.01264 D18 2.77463 -0.00003 -0.00084 -0.00046 -0.00130 2.77333 D19 3.02670 0.00008 -0.00136 0.00374 0.00238 3.02908 D20 -0.49336 -0.00004 -0.00077 0.00072 -0.00005 -0.49341 D21 -0.03009 -0.00005 -0.00020 -0.00097 -0.00117 -0.03127 D22 3.12507 -0.00007 0.00000 -0.00177 -0.00177 3.12330 D23 -3.03061 0.00003 -0.00039 -0.00054 -0.00092 -3.03153 D24 0.12455 0.00002 -0.00019 -0.00133 -0.00152 0.12303 D25 -1.10074 0.00014 0.00009 -0.00001 0.00008 -1.10066 D26 0.45168 0.00003 -0.00016 0.00037 0.00021 0.45188 D27 -2.90536 0.00011 0.00015 0.00026 0.00041 -2.90496 D28 1.89635 0.00009 0.00028 -0.00040 -0.00013 1.89622 D29 -2.83442 -0.00002 0.00003 -0.00002 0.00000 -2.83442 D30 0.09173 0.00006 0.00034 -0.00014 0.00020 0.09193 D31 0.02101 0.00003 0.00010 0.00040 0.00051 0.02151 D32 -3.12199 0.00002 0.00001 0.00050 0.00051 -3.12148 D33 -3.13472 0.00005 -0.00010 0.00124 0.00114 -3.13358 D34 0.00547 0.00004 -0.00019 0.00133 0.00114 0.00661 D35 1.77970 0.00002 -0.00068 0.00222 0.00155 1.78124 D36 1.00879 -0.00002 0.00003 -0.00082 -0.00079 1.00800 D37 -1.14341 -0.00002 0.00016 -0.00086 -0.00070 -1.14411 D38 -3.11750 -0.00006 0.00026 -0.00112 -0.00087 -3.11837 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006706 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-2.546358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012806 -0.619829 -0.182297 2 6 0 1.863178 -1.219071 0.211531 3 6 0 0.710026 -0.442468 0.658942 4 6 0 0.834940 1.007605 0.656813 5 6 0 2.084885 1.592652 0.193304 6 6 0 3.129865 0.821867 -0.195528 7 1 0 3.878425 -1.201411 -0.499567 8 1 0 1.765436 -2.303653 0.227009 9 1 0 2.150659 2.681222 0.183462 10 1 0 4.071307 1.254992 -0.524832 11 16 0 -1.741059 -0.134537 -0.894089 12 8 0 -1.360029 1.251867 -0.648111 13 8 0 -2.994290 -0.772453 -0.649942 14 6 0 -0.253990 1.807569 0.922916 15 1 0 -1.102765 1.487664 1.517962 16 1 0 -0.245656 2.872679 0.718998 17 6 0 -0.484947 -1.062033 0.928529 18 1 0 -0.608604 -2.131711 0.831630 19 1 0 -1.250974 -0.625898 1.557921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354930 0.000000 3 C 2.458034 1.460496 0.000000 4 C 2.845303 2.492717 1.455445 0.000000 5 C 2.428412 2.820509 2.499754 1.455844 0.000000 6 C 1.446500 2.436312 2.860818 2.455131 1.355465 7 H 1.090043 2.137099 3.457873 3.934434 3.391702 8 H 2.135118 1.089088 2.182765 3.466264 3.909524 9 H 3.431328 3.910974 3.472599 2.180865 1.090599 10 H 2.180070 3.396917 3.947264 3.454208 2.139067 11 S 4.831292 3.922899 2.917969 3.216450 4.336294 12 O 4.779321 4.151335 2.977295 2.565225 3.562519 13 O 6.027204 4.953443 3.942592 4.420319 5.665933 14 C 4.217310 3.761518 2.462047 1.377142 2.459442 15 H 4.926493 4.222558 2.783800 2.174106 3.453528 16 H 4.860815 4.631104 3.450672 2.156399 2.710396 17 C 3.696451 2.460170 1.372771 2.469683 3.767220 18 H 4.053202 2.706870 2.149919 3.459724 4.640391 19 H 4.605237 3.444207 2.165025 2.798457 4.232268 6 7 8 9 10 6 C 0.000000 7 H 2.178631 0.000000 8 H 3.436434 2.491500 0.000000 9 H 2.135340 4.304246 4.999927 0.000000 10 H 1.087359 2.464093 4.306537 2.494934 0.000000 11 S 5.012843 5.733451 4.272872 4.922914 5.987548 12 O 4.533087 5.786366 4.814155 3.880657 5.432735 13 O 6.344574 6.887730 5.076279 6.252434 7.351792 14 C 3.697702 5.306059 4.632981 2.663156 4.594508 15 H 4.614596 6.009476 4.926178 3.713522 5.567600 16 H 4.054175 5.923779 5.575030 2.462881 4.774955 17 C 4.228410 4.593245 2.664202 4.638265 5.314161 18 H 4.873892 4.771894 2.455850 5.585515 5.933912 19 H 4.935824 5.556546 3.699313 4.939361 6.016833 11 12 13 14 15 11 S 0.000000 12 O 1.458700 0.000000 13 O 1.427281 2.601669 0.000000 14 C 3.047073 2.000063 4.079171 0.000000 15 H 2.976062 2.194005 3.658662 1.084822 0.000000 16 H 3.725806 2.395380 4.766128 1.084487 1.814179 17 C 2.400000 2.933547 2.978629 2.878887 2.688882 18 H 2.872153 3.768670 3.119958 3.956262 3.716870 19 H 2.548327 2.899046 2.816964 2.705359 2.119129 16 17 18 19 16 H 0.000000 17 C 3.947547 0.000000 18 H 5.018799 1.081153 0.000000 19 H 3.735572 1.083119 1.790981 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 2.748998 -1.091563 -0.469677 2 6 0 1.607849 -1.548046 0.100618 3 6 0 0.602140 -0.634740 0.636779 4 6 0 0.864253 0.792683 0.526868 5 6 0 2.094033 1.221155 -0.123929 6 6 0 3.001120 0.327783 -0.589078 7 1 0 3.506475 -1.774823 -0.853836 8 1 0 1.409341 -2.614534 0.197110 9 1 0 2.262102 2.295191 -0.211142 10 1 0 3.929214 0.644038 -1.059157 11 16 0 -1.988337 -0.155018 -0.617750 12 8 0 -1.447458 1.195373 -0.509573 13 8 0 -3.254813 -0.646856 -0.180410 14 6 0 -0.099289 1.713317 0.874055 15 1 0 -0.890684 1.513516 1.588628 16 1 0 -0.015271 2.760082 0.603249 17 6 0 -0.601787 -1.113067 1.090941 18 1 0 -0.838982 -2.167805 1.078402 19 1 0 -1.234542 -0.568648 1.781140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179003 0.6902856 0.5921890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4641615341 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000025 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.356206362193E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.000105834 0.000090321 -0.000029956 2 6 -0.000159406 -0.000137318 0.000034554 3 6 -0.000020023 0.000014285 0.000016293 4 6 0.000008090 0.000256313 -0.000000113 5 6 -0.000091609 0.000064204 0.000051831 6 6 0.000024062 -0.000084417 -0.000007115 7 1 0.000018785 -0.000012049 0.000010401 8 1 0.000001273 0.000005772 -0.000049016 9 1 -0.000021406 -0.000018039 -0.000032843 10 1 0.000015126 0.000014917 -0.000000975 11 16 0.002182544 -0.002057829 0.003671403 12 8 0.000644092 0.000365389 0.000762403 13 8 0.000221123 0.000093103 -0.000091018 14 6 -0.000636942 -0.000393235 -0.000807547 15 1 0.000070014 -0.000010709 0.000067953 16 1 0.000090465 -0.000002904 -0.000009494 17 6 -0.002427214 0.001799449 -0.003554904 18 1 0.000001103 -0.000037992 -0.000026367 19 1 -0.000025912 0.000050741 -0.000005489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671403 RMS 0.000906468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599524 RMS 0.000515534 Search for a local minimum. Step number 13 out of a maximum of 97 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 8 9 10 11 12 13 DE= -2.73D-06 DEPred=-2.55D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 2.4000D+00 2.3435D-02 Trust test= 1.07D+00 RLast= 7.81D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00723 0.01364 0.01771 0.01855 0.02061 Eigenvalues --- 0.02079 0.02111 0.02119 0.02123 0.02132 Eigenvalues --- 0.02434 0.03436 0.04351 0.05191 0.06972 Eigenvalues --- 0.09176 0.11381 0.11930 0.15811 0.15939 Eigenvalues --- 0.15991 0.16002 0.16017 0.16176 0.18187 Eigenvalues --- 0.21947 0.22083 0.22423 0.24681 0.24863 Eigenvalues --- 0.32237 0.32655 0.32850 0.32993 0.34405 Eigenvalues --- 0.34858 0.34914 0.35007 0.35040 0.36984 Eigenvalues --- 0.41659 0.43563 0.45207 0.45617 0.46811 Eigenvalues --- 0.52552 0.60296 0.68303 0.811651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.21051376D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09241 -0.01714 -0.11709 0.04183 Iteration 1 RMS(Cart)= 0.00135723 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56045 0.00015 0.00008 0.00014 0.00021 2.56066 R2 2.73349 0.00002 -0.00004 -0.00004 -0.00009 2.73340 R3 2.05988 0.00002 0.00000 0.00003 0.00003 2.05992 R4 2.75994 -0.00001 -0.00006 -0.00002 -0.00007 2.75986 R5 2.05808 -0.00001 0.00003 -0.00005 -0.00002 2.05805 R6 2.75039 -0.00001 -0.00016 0.00003 -0.00012 2.75027 R7 2.59416 0.00000 0.00008 -0.00002 0.00006 2.59422 R8 2.75115 -0.00008 -0.00007 -0.00012 -0.00019 2.75096 R9 2.60242 -0.00024 -0.00024 -0.00001 -0.00025 2.60217 R10 2.56146 0.00009 0.00004 0.00011 0.00015 2.56161 R11 2.06093 -0.00002 -0.00002 -0.00006 -0.00008 2.06085 R12 2.05481 0.00002 -0.00001 0.00005 0.00004 2.05486 R13 2.75654 0.00016 0.00014 -0.00015 -0.00001 2.75653 R14 2.69717 -0.00025 -0.00019 -0.00042 -0.00061 2.69656 R15 4.53534 -0.00460 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00107 0.00000 0.00000 0.00000 3.77957 R17 2.05002 -0.00001 0.00005 -0.00006 -0.00001 2.05001 R18 2.04938 0.00000 -0.00002 -0.00001 -0.00003 2.04936 R19 2.04308 0.00004 0.00015 0.00005 0.00019 2.04328 R20 2.04680 0.00004 -0.00003 0.00000 -0.00003 2.04677 A1 2.10845 0.00000 0.00000 0.00003 0.00003 2.10847 A2 2.12048 0.00000 -0.00005 -0.00008 -0.00013 2.12035 A3 2.05425 0.00000 0.00006 0.00005 0.00010 2.05436 A4 2.12210 -0.00007 -0.00005 -0.00020 -0.00025 2.12185 A5 2.11849 0.00002 -0.00004 -0.00007 -0.00011 2.11838 A6 2.04241 0.00005 0.00009 0.00027 0.00036 2.04277 A7 2.05055 0.00004 0.00003 0.00015 0.00018 2.05073 A8 2.10305 0.00004 -0.00003 -0.00009 -0.00012 2.10292 A9 2.12311 -0.00009 0.00004 -0.00012 -0.00008 2.12302 A10 2.06523 0.00006 0.00008 0.00001 0.00009 2.06532 A11 2.10668 -0.00027 -0.00013 -0.00028 -0.00040 2.10627 A12 2.10246 0.00020 0.00002 0.00024 0.00026 2.10272 A13 2.12318 -0.00005 -0.00007 -0.00012 -0.00019 2.12299 A14 2.04403 0.00002 0.00008 0.00006 0.00014 2.04417 A15 2.11590 0.00003 0.00000 0.00006 0.00006 2.11596 A16 2.09642 0.00002 0.00002 0.00010 0.00011 2.09653 A17 2.05991 0.00000 0.00005 0.00003 0.00007 2.05998 A18 2.12686 -0.00002 -0.00006 -0.00013 -0.00019 2.12668 A19 2.24632 0.00009 0.00074 0.00070 0.00143 2.24775 A20 2.14240 -0.00029 -0.00003 0.00033 0.00030 2.14270 A21 1.69521 -0.00041 0.00003 -0.00001 0.00003 1.69524 A22 2.15718 -0.00001 -0.00007 0.00002 -0.00005 2.15714 A23 2.12716 -0.00003 -0.00006 -0.00063 -0.00069 2.12647 A24 1.48695 0.00011 0.00002 0.00096 0.00099 1.48794 A25 1.70059 0.00029 -0.00003 0.00033 0.00030 1.70089 A26 1.98098 0.00005 0.00012 0.00037 0.00049 1.98147 A27 2.12762 0.00000 -0.00031 0.00023 -0.00008 2.12755 A28 2.15080 -0.00002 -0.00012 0.00004 -0.00008 2.15072 A29 1.94936 0.00003 0.00015 0.00044 0.00060 1.94996 D1 -0.01938 -0.00004 -0.00012 -0.00111 -0.00123 -0.02061 D2 -3.13945 -0.00005 -0.00017 -0.00119 -0.00136 -3.14081 D3 3.12286 -0.00001 -0.00016 -0.00076 -0.00091 3.12195 D4 0.00279 -0.00003 -0.00021 -0.00083 -0.00104 0.00174 D5 0.00422 0.00001 0.00007 0.00013 0.00020 0.00443 D6 -3.13602 0.00003 0.00016 0.00048 0.00064 -3.13538 D7 -3.13799 -0.00001 0.00011 -0.00021 -0.00010 -3.13809 D8 0.00495 0.00000 0.00019 0.00014 0.00034 0.00529 D9 0.00873 0.00002 -0.00004 0.00122 0.00118 0.00991 D10 3.03024 -0.00005 0.00031 0.00062 0.00093 3.03116 D11 3.12970 0.00003 0.00001 0.00129 0.00130 3.13100 D12 -0.13198 -0.00003 0.00035 0.00069 0.00104 -0.13093 D13 0.01584 0.00003 0.00024 -0.00039 -0.00015 0.01569 D14 3.01575 -0.00001 -0.00003 -0.00053 -0.00057 3.01518 D15 -3.00420 0.00008 -0.00011 0.00022 0.00011 -3.00409 D16 -0.00429 0.00005 -0.00038 0.00007 -0.00031 -0.00460 D17 0.01264 0.00001 0.00030 -0.00076 -0.00046 0.01218 D18 2.77333 0.00006 -0.00056 0.00170 0.00114 2.77448 D19 3.02908 -0.00004 0.00066 -0.00137 -0.00071 3.02837 D20 -0.49341 0.00000 -0.00020 0.00109 0.00090 -0.49252 D21 -0.03127 -0.00005 -0.00029 -0.00055 -0.00084 -0.03211 D22 3.12330 -0.00005 -0.00049 -0.00078 -0.00127 3.12202 D23 -3.03153 0.00002 -0.00001 -0.00036 -0.00037 -3.03190 D24 0.12303 0.00003 -0.00021 -0.00059 -0.00080 0.12223 D25 -1.10066 0.00019 0.00008 -0.00005 0.00003 -1.10063 D26 0.45188 0.00005 0.00012 0.00111 0.00123 0.45312 D27 -2.90496 0.00012 0.00011 -0.00027 -0.00016 -2.90512 D28 1.89622 0.00014 -0.00020 -0.00021 -0.00041 1.89581 D29 -2.83442 0.00001 -0.00015 0.00095 0.00079 -2.83362 D30 0.09193 0.00007 -0.00016 -0.00044 -0.00060 0.09133 D31 0.02151 0.00003 0.00014 0.00071 0.00084 0.02236 D32 -3.12148 0.00002 0.00005 0.00034 0.00039 -3.12109 D33 -3.13358 0.00003 0.00035 0.00095 0.00130 -3.13229 D34 0.00661 0.00001 0.00026 0.00058 0.00084 0.00745 D35 1.78124 0.00008 0.00017 0.00274 0.00291 1.78415 D36 1.00800 0.00003 -0.00006 -0.00102 -0.00108 1.00692 D37 -1.14411 0.00002 0.00001 -0.00113 -0.00113 -1.14523 D38 -3.11837 -0.00003 -0.00012 -0.00159 -0.00171 -3.12008 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007239 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-7.153317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012416 -0.619889 -0.182253 2 6 0 1.862481 -1.219046 0.211188 3 6 0 0.709960 -0.442073 0.659457 4 6 0 0.835093 1.007917 0.657262 5 6 0 2.084704 1.592853 0.193030 6 6 0 3.129647 0.821745 -0.195548 7 1 0 3.877952 -1.201697 -0.499397 8 1 0 1.764322 -2.303595 0.225470 9 1 0 2.150255 2.681381 0.181979 10 1 0 4.071054 1.254826 -0.525083 11 16 0 -1.740043 -0.134875 -0.894214 12 8 0 -1.360158 1.251651 -0.647178 13 8 0 -2.992512 -0.774969 -0.653773 14 6 0 -0.253869 1.807527 0.923611 15 1 0 -1.101918 1.487717 1.519734 16 1 0 -0.245083 2.872609 0.719641 17 6 0 -0.485048 -1.061365 0.929684 18 1 0 -0.609120 -2.131047 0.832219 19 1 0 -1.250918 -0.624618 1.558819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355042 0.000000 3 C 2.457926 1.460457 0.000000 4 C 2.845220 2.492764 1.455381 0.000000 5 C 2.428521 2.820725 2.499680 1.455744 0.000000 6 C 1.446453 2.436385 2.860621 2.454979 1.355546 7 H 1.090061 2.137138 3.457766 3.934367 3.391858 8 H 2.135145 1.089075 2.182954 3.466413 3.909731 9 H 3.431380 3.911138 3.472521 2.180832 1.090556 10 H 2.180092 3.397048 3.947094 3.454034 2.139050 11 S 4.829906 3.921162 2.917324 3.216267 4.335415 12 O 4.778935 4.150486 2.976808 2.565170 3.562224 13 O 6.025408 4.951395 3.942549 4.421318 5.665843 14 C 4.217097 3.761201 2.461594 1.377010 2.459422 15 H 4.926105 4.222146 2.783355 2.173954 3.453368 16 H 4.860273 4.630549 3.450050 2.155864 2.709797 17 C 3.696426 2.460079 1.372804 2.469598 3.767115 18 H 4.053182 2.706702 2.149989 3.459690 4.640332 19 H 4.605146 3.444228 2.164998 2.798109 4.231895 6 7 8 9 10 6 C 0.000000 7 H 2.178669 0.000000 8 H 3.436439 2.491394 0.000000 9 H 2.135411 4.304359 5.000082 0.000000 10 H 1.087382 2.464234 4.306588 2.494888 0.000000 11 S 5.011699 5.732002 4.270552 4.921779 5.986349 12 O 4.532895 5.786065 4.812864 3.880030 5.432585 13 O 6.343523 6.885434 5.073188 6.252431 7.350551 14 C 3.697630 5.305877 4.632691 2.663354 4.594470 15 H 4.614309 6.009071 4.925900 3.713630 5.567329 16 H 4.053691 5.923296 5.574495 2.462375 4.774474 17 C 4.228270 4.593227 2.664342 4.638107 5.314053 18 H 4.873773 4.771867 2.455839 5.585376 5.933838 19 H 4.935495 5.556490 3.699791 4.938957 6.016506 11 12 13 14 15 11 S 0.000000 12 O 1.458695 0.000000 13 O 1.426959 2.602270 0.000000 14 C 3.047315 2.000063 4.081371 0.000000 15 H 2.977777 2.194977 3.663090 1.084817 0.000000 16 H 3.726176 2.395640 4.768591 1.084472 1.814453 17 C 2.400000 2.932977 2.979385 2.878198 2.688216 18 H 2.871282 3.767667 3.118922 3.955619 3.716313 19 H 2.548816 2.898058 2.819808 2.704243 2.117945 16 17 18 19 16 H 0.000000 17 C 3.946879 0.000000 18 H 5.018144 1.081255 0.000000 19 H 3.734504 1.083104 1.791418 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 2.747868 -1.092798 -0.469349 2 6 0 1.606335 -1.548313 0.101216 3 6 0 0.601899 -0.633869 0.637719 4 6 0 0.864757 0.793260 0.526619 5 6 0 2.094108 1.220654 -0.125469 6 6 0 3.000683 0.326277 -0.589923 7 1 0 3.504885 -1.776850 -0.853057 8 1 0 1.406861 -2.614636 0.197397 9 1 0 2.262205 2.294478 -0.214669 10 1 0 3.928717 0.641767 -1.060690 11 16 0 -1.987790 -0.154889 -0.617220 12 8 0 -1.447323 1.195656 -0.508977 13 8 0 -3.254290 -0.648336 -0.182825 14 6 0 -0.098362 1.714197 0.873654 15 1 0 -0.888788 1.515305 1.589542 16 1 0 -0.013556 2.760653 0.601961 17 6 0 -0.602029 -1.111075 1.093153 18 1 0 -0.840133 -2.165717 1.080931 19 1 0 -1.234210 -0.565325 1.782806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170268 0.6905038 0.5923776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4725433326 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 -0.000015 0.000113 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.356283635085E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.000020553 0.000015813 -0.000005941 2 6 -0.000016305 -0.000057186 0.000011204 3 6 -0.000063078 -0.000119669 0.000020634 4 6 0.000050403 0.000140054 -0.000033498 5 6 0.000008651 -0.000002728 -0.000006168 6 6 -0.000005658 -0.000004735 0.000003791 7 1 0.000008964 0.000001732 0.000000035 8 1 -0.000006468 0.000014126 -0.000016523 9 1 -0.000006888 -0.000003870 -0.000004283 10 1 0.000010913 0.000001849 0.000001631 11 16 0.002393866 -0.001888937 0.003616418 12 8 0.000602744 0.000315610 0.000774856 13 8 0.000033578 0.000019996 -0.000026565 14 6 -0.000662403 -0.000235615 -0.000720180 15 1 0.000035648 -0.000004968 0.000006107 16 1 0.000017588 0.000024005 -0.000014975 17 6 -0.002409835 0.001753387 -0.003643129 18 1 0.000008109 0.000012605 0.000031372 19 1 -0.000020382 0.000018533 0.000005213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643129 RMS 0.000904778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555074 RMS 0.000509988 Search for a local minimum. Step number 14 out of a maximum of 97 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 8 9 10 11 12 13 14 DE= -7.73D-07 DEPred=-7.15D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.53D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00783 0.01324 0.01663 0.01821 0.01976 Eigenvalues --- 0.02081 0.02112 0.02121 0.02123 0.02137 Eigenvalues --- 0.02540 0.03648 0.04317 0.05056 0.06929 Eigenvalues --- 0.08779 0.10678 0.11996 0.15656 0.15888 Eigenvalues --- 0.15997 0.16004 0.16035 0.16184 0.17566 Eigenvalues --- 0.21560 0.22014 0.22403 0.24609 0.24864 Eigenvalues --- 0.32233 0.32673 0.32832 0.33471 0.34054 Eigenvalues --- 0.34859 0.34906 0.35003 0.35045 0.37822 Eigenvalues --- 0.41701 0.43665 0.45222 0.45728 0.47349 Eigenvalues --- 0.51383 0.63161 0.71338 0.803121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.33972756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08396 -0.01186 -0.09895 0.01386 0.01299 Iteration 1 RMS(Cart)= 0.00036956 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.00004 -0.00004 0.00015 0.00011 2.56077 R2 2.73340 0.00002 0.00001 -0.00003 -0.00002 2.73338 R3 2.05992 0.00001 0.00000 0.00002 0.00002 2.05994 R4 2.75986 0.00001 0.00002 -0.00001 0.00001 2.75987 R5 2.05805 -0.00001 -0.00002 -0.00003 -0.00005 2.05800 R6 2.75027 0.00011 0.00004 0.00027 0.00032 2.75059 R7 2.59422 -0.00001 -0.00001 -0.00006 -0.00007 2.59416 R8 2.75096 -0.00001 0.00000 -0.00006 -0.00005 2.75091 R9 2.60217 0.00000 0.00003 0.00011 0.00014 2.60232 R10 2.56161 0.00002 -0.00003 0.00007 0.00004 2.56165 R11 2.06085 0.00000 -0.00001 -0.00002 -0.00003 2.06082 R12 2.05486 0.00001 0.00000 0.00003 0.00004 2.05489 R13 2.75653 0.00007 0.00000 0.00014 0.00015 2.75668 R14 2.69656 -0.00004 -0.00005 -0.00010 -0.00015 2.69641 R15 4.53534 -0.00456 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00112 0.00000 0.00000 0.00000 3.77957 R17 2.05001 -0.00002 0.00000 -0.00008 -0.00008 2.04993 R18 2.04936 0.00003 0.00000 0.00009 0.00009 2.04944 R19 2.04328 -0.00002 0.00005 -0.00006 -0.00001 2.04326 R20 2.04677 0.00002 0.00003 0.00006 0.00009 2.04686 A1 2.10847 0.00001 0.00002 0.00001 0.00003 2.10851 A2 2.12035 0.00000 -0.00003 0.00003 0.00000 2.12036 A3 2.05436 -0.00001 0.00001 -0.00004 -0.00003 2.05432 A4 2.12185 -0.00002 -0.00005 -0.00003 -0.00009 2.12176 A5 2.11838 0.00001 -0.00003 0.00003 0.00001 2.11839 A6 2.04277 0.00001 0.00008 0.00000 0.00008 2.04285 A7 2.05073 0.00000 0.00004 0.00000 0.00004 2.05078 A8 2.10292 0.00002 -0.00003 -0.00018 -0.00021 2.10272 A9 2.12302 -0.00003 -0.00001 0.00018 0.00018 2.12320 A10 2.06532 0.00000 -0.00002 -0.00004 -0.00006 2.06526 A11 2.10627 -0.00016 -0.00013 0.00005 -0.00008 2.10619 A12 2.10272 0.00015 0.00013 0.00002 0.00015 2.10287 A13 2.12299 -0.00001 -0.00003 0.00002 -0.00002 2.12297 A14 2.04417 0.00000 0.00002 -0.00004 -0.00002 2.04416 A15 2.11596 0.00001 0.00001 0.00002 0.00003 2.11599 A16 2.09653 0.00002 0.00004 0.00003 0.00007 2.09660 A17 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05995 A18 2.12668 -0.00001 -0.00004 0.00000 -0.00004 2.12663 A19 2.24775 0.00001 -0.00007 0.00028 0.00021 2.24796 A20 2.14270 -0.00041 0.00008 0.00007 0.00015 2.14285 A21 1.69524 -0.00037 -0.00013 -0.00029 -0.00042 1.69482 A22 2.15714 -0.00001 0.00002 -0.00009 -0.00007 2.15707 A23 2.12647 0.00002 -0.00015 -0.00010 -0.00025 2.12622 A24 1.48794 0.00003 0.00025 0.00018 0.00043 1.48837 A25 1.70089 0.00028 0.00012 0.00001 0.00013 1.70102 A26 1.98147 0.00001 0.00009 0.00022 0.00031 1.98177 A27 2.12755 0.00000 -0.00001 -0.00001 -0.00002 2.12753 A28 2.15072 -0.00001 -0.00010 -0.00010 -0.00020 2.15052 A29 1.94996 0.00000 0.00000 0.00004 0.00005 1.95001 D1 -0.02061 -0.00002 -0.00015 -0.00029 -0.00043 -0.02104 D2 -3.14081 -0.00004 -0.00018 -0.00047 -0.00064 -3.14146 D3 3.12195 0.00000 -0.00015 -0.00016 -0.00031 3.12163 D4 0.00174 -0.00002 -0.00018 -0.00035 -0.00053 0.00122 D5 0.00443 0.00001 0.00005 -0.00006 -0.00001 0.00442 D6 -3.13538 0.00002 0.00006 0.00003 0.00009 -3.13529 D7 -3.13809 -0.00001 0.00005 -0.00017 -0.00012 -3.13821 D8 0.00529 -0.00001 0.00006 -0.00009 -0.00002 0.00526 D9 0.00991 -0.00001 0.00012 0.00031 0.00043 0.01034 D10 3.03116 -0.00006 0.00019 0.00039 0.00057 3.03174 D11 3.13100 0.00001 0.00015 0.00049 0.00064 3.13163 D12 -0.13093 -0.00004 0.00021 0.00056 0.00078 -0.13015 D13 0.01569 0.00004 0.00000 -0.00002 -0.00002 0.01567 D14 3.01518 0.00002 -0.00015 0.00024 0.00010 3.01528 D15 -3.00409 0.00009 -0.00007 -0.00007 -0.00013 -3.00423 D16 -0.00460 0.00007 -0.00021 0.00020 -0.00001 -0.00461 D17 0.01218 0.00005 0.00066 0.00023 0.00089 0.01306 D18 2.77448 0.00004 0.00030 0.00004 0.00034 2.77482 D19 3.02837 0.00000 0.00073 0.00029 0.00102 3.02939 D20 -0.49252 -0.00002 0.00037 0.00011 0.00048 -0.49204 D21 -0.03211 -0.00005 -0.00009 -0.00031 -0.00041 -0.03252 D22 3.12202 -0.00003 -0.00027 -0.00008 -0.00035 3.12167 D23 -3.03190 0.00000 0.00007 -0.00058 -0.00051 -3.03241 D24 0.12223 0.00002 -0.00011 -0.00035 -0.00045 0.12177 D25 -1.10063 0.00023 -0.00002 -0.00011 -0.00013 -1.10076 D26 0.45312 0.00002 0.00020 -0.00010 0.00010 0.45322 D27 -2.90512 0.00014 -0.00004 0.00010 0.00006 -2.90505 D28 1.89581 0.00019 -0.00018 0.00016 -0.00002 1.89579 D29 -2.83362 -0.00001 0.00004 0.00017 0.00021 -2.83342 D30 0.09133 0.00010 -0.00020 0.00037 0.00017 0.09150 D31 0.02236 0.00002 0.00007 0.00036 0.00043 0.02279 D32 -3.12109 0.00002 0.00006 0.00027 0.00033 -3.12076 D33 -3.13229 0.00000 0.00026 0.00012 0.00038 -3.13191 D34 0.00745 0.00000 0.00025 0.00003 0.00028 0.00773 D35 1.78415 0.00004 0.00064 -0.00077 -0.00013 1.78402 D36 1.00692 0.00001 -0.00016 0.00077 0.00061 1.00753 D37 -1.14523 0.00002 -0.00020 0.00084 0.00063 -1.14460 D38 -3.12008 0.00001 -0.00032 0.00060 0.00028 -3.11980 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.543124D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4605 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4554 -DE/DX = 0.0001 ! ! R7 R(3,17) 1.3728 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4557 -DE/DX = 0.0 ! ! R9 R(4,14) 1.377 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3555 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0874 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4587 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.427 -DE/DX = 0.0 ! ! R15 R(11,17) 2.4 -DE/DX = -0.0046 ! ! R16 R(12,14) 2.0001 -DE/DX = -0.0011 ! ! R17 R(14,15) 1.0848 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0813 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4874 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.573 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3743 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.042 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4983 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4887 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6403 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.334 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.6804 -DE/DX = -0.0002 ! ! A12 A(5,4,14) 120.477 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6381 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1224 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.2355 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1223 -DE/DX = 0.0 ! ! A17 A(1,6,10) 118.028 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8496 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.7869 -DE/DX = 0.0 ! ! A20 A(11,12,14) 122.7677 -DE/DX = -0.0004 ! ! A21 A(4,14,12) 97.13 -DE/DX = -0.0004 ! ! A22 A(4,14,15) 123.5948 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.8378 -DE/DX = 0.0 ! ! A24 A(12,14,15) 85.2524 -DE/DX = 0.0 ! ! A25 A(12,14,16) 97.4538 -DE/DX = 0.0003 ! ! A26 A(15,14,16) 113.5296 -DE/DX = 0.0 ! ! A27 A(3,17,18) 121.8994 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.2272 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.7243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1807 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9553 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8744 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0999 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2538 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.644 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7994 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3029 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5676 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.6729 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.3929 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -7.5018 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.899 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.7573 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -172.1219 -DE/DX = 0.0001 ! ! D16 D(17,3,4,14) -0.2636 -DE/DX = 0.0001 ! ! D17 D(2,3,17,18) 0.6978 -DE/DX = 0.0001 ! ! D18 D(2,3,17,19) 158.9658 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 173.5128 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -28.2192 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.8397 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.8787 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -173.7152 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 7.0032 -DE/DX = 0.0 ! ! D25 D(3,4,14,12) -63.0617 -DE/DX = 0.0002 ! ! D26 D(3,4,14,15) 25.9617 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -166.4509 -DE/DX = 0.0001 ! ! D28 D(5,4,14,12) 108.622 -DE/DX = 0.0002 ! ! D29 D(5,4,14,15) -162.3547 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 5.2328 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) 1.281 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8253 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.4668 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4269 -DE/DX = 0.0 ! ! D35 D(13,11,12,14) 102.2245 -DE/DX = 0.0 ! ! D36 D(11,12,14,4) 57.6923 -DE/DX = 0.0 ! ! D37 D(11,12,14,15) -65.617 -DE/DX = 0.0 ! ! D38 D(11,12,14,16) -178.7674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012416 -0.619889 -0.182253 2 6 0 1.862481 -1.219046 0.211188 3 6 0 0.709960 -0.442073 0.659457 4 6 0 0.835093 1.007917 0.657262 5 6 0 2.084704 1.592853 0.193030 6 6 0 3.129647 0.821745 -0.195548 7 1 0 3.877952 -1.201697 -0.499397 8 1 0 1.764322 -2.303595 0.225470 9 1 0 2.150255 2.681381 0.181979 10 1 0 4.071054 1.254826 -0.525083 11 16 0 -1.740043 -0.134875 -0.894214 12 8 0 -1.360158 1.251651 -0.647178 13 8 0 -2.992512 -0.774969 -0.653773 14 6 0 -0.253869 1.807527 0.923611 15 1 0 -1.101918 1.487717 1.519734 16 1 0 -0.245083 2.872609 0.719641 17 6 0 -0.485048 -1.061365 0.929684 18 1 0 -0.609120 -2.131047 0.832219 19 1 0 -1.250918 -0.624618 1.558819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355042 0.000000 3 C 2.457926 1.460457 0.000000 4 C 2.845220 2.492764 1.455381 0.000000 5 C 2.428521 2.820725 2.499680 1.455744 0.000000 6 C 1.446453 2.436385 2.860621 2.454979 1.355546 7 H 1.090061 2.137138 3.457766 3.934367 3.391858 8 H 2.135145 1.089075 2.182954 3.466413 3.909731 9 H 3.431380 3.911138 3.472521 2.180832 1.090556 10 H 2.180092 3.397048 3.947094 3.454034 2.139050 11 S 4.829906 3.921162 2.917324 3.216267 4.335415 12 O 4.778935 4.150486 2.976808 2.565170 3.562224 13 O 6.025408 4.951395 3.942549 4.421318 5.665843 14 C 4.217097 3.761201 2.461594 1.377010 2.459422 15 H 4.926105 4.222146 2.783355 2.173954 3.453368 16 H 4.860273 4.630549 3.450050 2.155864 2.709797 17 C 3.696426 2.460079 1.372804 2.469598 3.767115 18 H 4.053182 2.706702 2.149989 3.459690 4.640332 19 H 4.605146 3.444228 2.164998 2.798109 4.231895 6 7 8 9 10 6 C 0.000000 7 H 2.178669 0.000000 8 H 3.436439 2.491394 0.000000 9 H 2.135411 4.304359 5.000082 0.000000 10 H 1.087382 2.464234 4.306588 2.494888 0.000000 11 S 5.011699 5.732002 4.270552 4.921779 5.986349 12 O 4.532895 5.786065 4.812864 3.880030 5.432585 13 O 6.343523 6.885434 5.073188 6.252431 7.350551 14 C 3.697630 5.305877 4.632691 2.663354 4.594470 15 H 4.614309 6.009071 4.925900 3.713630 5.567329 16 H 4.053691 5.923296 5.574495 2.462375 4.774474 17 C 4.228270 4.593227 2.664342 4.638107 5.314053 18 H 4.873773 4.771867 2.455839 5.585376 5.933838 19 H 4.935495 5.556490 3.699791 4.938957 6.016506 11 12 13 14 15 11 S 0.000000 12 O 1.458695 0.000000 13 O 1.426959 2.602270 0.000000 14 C 3.047315 2.000063 4.081371 0.000000 15 H 2.977777 2.194977 3.663090 1.084817 0.000000 16 H 3.726176 2.395640 4.768591 1.084472 1.814453 17 C 2.400000 2.932977 2.979385 2.878198 2.688216 18 H 2.871282 3.767667 3.118922 3.955619 3.716313 19 H 2.548816 2.898058 2.819808 2.704243 2.117945 16 17 18 19 16 H 0.000000 17 C 3.946879 0.000000 18 H 5.018144 1.081255 0.000000 19 H 3.734504 1.083104 1.791418 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 2.747868 -1.092798 -0.469349 2 6 0 1.606335 -1.548313 0.101216 3 6 0 0.601899 -0.633869 0.637719 4 6 0 0.864757 0.793260 0.526619 5 6 0 2.094108 1.220654 -0.125469 6 6 0 3.000683 0.326277 -0.589923 7 1 0 3.504885 -1.776850 -0.853057 8 1 0 1.406861 -2.614636 0.197397 9 1 0 2.262205 2.294478 -0.214669 10 1 0 3.928717 0.641767 -1.060690 11 16 0 -1.987790 -0.154889 -0.617220 12 8 0 -1.447323 1.195656 -0.508977 13 8 0 -3.254290 -0.648336 -0.182825 14 6 0 -0.098362 1.714197 0.873654 15 1 0 -0.888788 1.515305 1.589542 16 1 0 -0.013556 2.760653 0.601961 17 6 0 -0.602029 -1.111075 1.093153 18 1 0 -0.840133 -2.165717 1.080931 19 1 0 -1.234210 -0.565325 1.782806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170268 0.6905038 0.5923776 ********************************************************************** 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 -- -1.17035 -1.10105 -1.08256 -1.01653 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84758 -0.77482 -0.75077 -0.71701 Alpha occ. eigenvalues -- -0.63540 -0.61214 -0.59172 -0.56591 -0.54708 Alpha occ. eigenvalues -- -0.54127 -0.52933 -0.51818 -0.51247 -0.49645 Alpha occ. eigenvalues -- -0.48078 -0.45684 -0.44770 -0.43501 -0.42975 Alpha occ. eigenvalues -- -0.39914 -0.37751 -0.34518 -0.31021 Alpha virt. eigenvalues -- -0.03513 -0.01761 0.02044 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08914 0.09990 0.14111 0.14240 0.15938 Alpha virt. eigenvalues -- 0.16800 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20949 0.21162 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22342 0.22483 0.23730 0.27425 0.28387 Alpha virt. eigenvalues -- 0.28942 0.29538 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260882 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226283 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859624 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840014 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858420 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846020 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808750 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628078 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624960 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066208 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853322 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.548404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824845 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823916 Mulliken charges: 1 1 C -0.054970 2 C -0.260882 3 C 0.207435 4 C -0.163133 5 C -0.063931 6 C -0.226283 7 H 0.140376 8 H 0.159986 9 H 0.141580 10 H 0.153980 11 S 1.191250 12 O -0.628078 13 O -0.624960 14 C -0.066208 15 H 0.144325 16 H 0.146678 17 C -0.548404 18 H 0.175155 19 H 0.176084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085406 2 C -0.100896 3 C 0.207435 4 C -0.163133 5 C 0.077649 6 C -0.072303 11 S 1.191250 12 O -0.628078 13 O -0.624960 14 C 0.224795 17 C -0.197165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4823 Y= 0.7222 Z= -0.5318 Tot= 2.6394 N-N= 3.374725433326D+02 E-N=-6.034659792383D+02 KE=-3.431280258138D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.0124163566,-0.6198888145,-0.182252 7774|C,1.8624805007,-1.2190458751,0.2111884202|C,0.7099601627,-0.44207 3053,0.6594573896|C,0.8350927236,1.0079167806,0.6572621661|C,2.0847036 42,1.5928530255,0.1930296975|C,3.1296465402,0.8217447081,-0.1955476283 |H,3.8779519072,-1.2016966082,-0.4993974634|H,1.7643221569,-2.30359452 21,0.2254703508|H,2.150255024,2.6813809388,0.1819794691|H,4.0710541241 ,1.2548256766,-0.5250826454|S,-1.7400425981,-0.1348747036,-0.894214258 3|O,-1.3601581562,1.2516507902,-0.6471778502|O,-2.9925118845,-0.774969 1878,-0.6537731904|C,-0.2538694819,1.8075274398,0.9236111215|H,-1.1019 176606,1.4877170295,1.5197342013|H,-0.2450831207,2.8726089361,0.719640 878|C,-0.4850483403,-1.0613649515,0.9296840963|H,-0.6091204307,-2.1310 470059,0.8322191986|H,-1.250918035,-0.6246182534,1.5588191145||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0035628|RMSD=4.689e-009|RMSF=9.048e- 004|Dipole=0.960218,0.389771,-0.0658947|PG=C01 [X(C8H8O2S1)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 16:12:40 2018. 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0124163566,-0.6198888145,-0.1822527774 C,0,1.8624805007,-1.2190458751,0.2111884202 C,0,0.7099601627,-0.442073053,0.6594573896 C,0,0.8350927236,1.0079167806,0.6572621661 C,0,2.084703642,1.5928530255,0.1930296975 C,0,3.1296465402,0.8217447081,-0.1955476283 H,0,3.8779519072,-1.2016966082,-0.4993974634 H,0,1.7643221569,-2.3035945221,0.2254703508 H,0,2.150255024,2.6813809388,0.1819794691 H,0,4.0710541241,1.2548256766,-0.5250826454 S,0,-1.7400425981,-0.1348747036,-0.8942142583 O,0,-1.3601581562,1.2516507902,-0.6471778502 O,0,-2.9925118845,-0.7749691878,-0.6537731904 C,0,-0.2538694819,1.8075274398,0.9236111215 H,0,-1.1019176606,1.4877170295,1.5197342013 H,0,-0.2450831207,2.8726089361,0.719640878 C,0,-0.4850483403,-1.0613649515,0.9296840963 H,0,-0.6091204307,-2.1310470059,0.8322191986 H,0,-1.250918035,-0.6246182534,1.5588191145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4554 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4587 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.427 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R16 R(12,14) 2.0001 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0813 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8067 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4874 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7059 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.573 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3743 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.042 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4983 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4887 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6403 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.334 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.6804 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.477 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6381 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1224 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2355 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1223 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.028 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8496 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.7869 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 122.7677 calculate D2E/DX2 analytically ! ! A21 A(4,14,12) 97.13 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.5948 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 121.8378 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 85.2524 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 97.4538 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.5296 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 121.8994 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.2272 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7243 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1807 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9553 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8744 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0999 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.644 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7994 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3029 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5676 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.6729 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.3929 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -7.5018 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.899 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.7573 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -172.1219 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2636 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 0.6978 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 158.9658 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 173.5128 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -28.2192 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8397 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.8787 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -173.7152 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 7.0032 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,12) -63.0617 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 25.9617 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -166.4509 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,12) 108.622 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -162.3547 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 5.2328 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.281 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8253 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.4668 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4269 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,14) 102.2245 calculate D2E/DX2 analytically ! ! D36 D(11,12,14,4) 57.6923 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,15) -65.617 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,16) -178.7674 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012416 -0.619889 -0.182253 2 6 0 1.862481 -1.219046 0.211188 3 6 0 0.709960 -0.442073 0.659457 4 6 0 0.835093 1.007917 0.657262 5 6 0 2.084704 1.592853 0.193030 6 6 0 3.129647 0.821745 -0.195548 7 1 0 3.877952 -1.201697 -0.499397 8 1 0 1.764322 -2.303595 0.225470 9 1 0 2.150255 2.681381 0.181979 10 1 0 4.071054 1.254826 -0.525083 11 16 0 -1.740043 -0.134875 -0.894214 12 8 0 -1.360158 1.251651 -0.647178 13 8 0 -2.992512 -0.774969 -0.653773 14 6 0 -0.253869 1.807527 0.923611 15 1 0 -1.101918 1.487717 1.519734 16 1 0 -0.245083 2.872609 0.719641 17 6 0 -0.485048 -1.061365 0.929684 18 1 0 -0.609120 -2.131047 0.832219 19 1 0 -1.250918 -0.624618 1.558819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355042 0.000000 3 C 2.457926 1.460457 0.000000 4 C 2.845220 2.492764 1.455381 0.000000 5 C 2.428521 2.820725 2.499680 1.455744 0.000000 6 C 1.446453 2.436385 2.860621 2.454979 1.355546 7 H 1.090061 2.137138 3.457766 3.934367 3.391858 8 H 2.135145 1.089075 2.182954 3.466413 3.909731 9 H 3.431380 3.911138 3.472521 2.180832 1.090556 10 H 2.180092 3.397048 3.947094 3.454034 2.139050 11 S 4.829906 3.921162 2.917324 3.216267 4.335415 12 O 4.778935 4.150486 2.976808 2.565170 3.562224 13 O 6.025408 4.951395 3.942549 4.421318 5.665843 14 C 4.217097 3.761201 2.461594 1.377010 2.459422 15 H 4.926105 4.222146 2.783355 2.173954 3.453368 16 H 4.860273 4.630549 3.450050 2.155864 2.709797 17 C 3.696426 2.460079 1.372804 2.469598 3.767115 18 H 4.053182 2.706702 2.149989 3.459690 4.640332 19 H 4.605146 3.444228 2.164998 2.798109 4.231895 6 7 8 9 10 6 C 0.000000 7 H 2.178669 0.000000 8 H 3.436439 2.491394 0.000000 9 H 2.135411 4.304359 5.000082 0.000000 10 H 1.087382 2.464234 4.306588 2.494888 0.000000 11 S 5.011699 5.732002 4.270552 4.921779 5.986349 12 O 4.532895 5.786065 4.812864 3.880030 5.432585 13 O 6.343523 6.885434 5.073188 6.252431 7.350551 14 C 3.697630 5.305877 4.632691 2.663354 4.594470 15 H 4.614309 6.009071 4.925900 3.713630 5.567329 16 H 4.053691 5.923296 5.574495 2.462375 4.774474 17 C 4.228270 4.593227 2.664342 4.638107 5.314053 18 H 4.873773 4.771867 2.455839 5.585376 5.933838 19 H 4.935495 5.556490 3.699791 4.938957 6.016506 11 12 13 14 15 11 S 0.000000 12 O 1.458695 0.000000 13 O 1.426959 2.602270 0.000000 14 C 3.047315 2.000063 4.081371 0.000000 15 H 2.977777 2.194977 3.663090 1.084817 0.000000 16 H 3.726176 2.395640 4.768591 1.084472 1.814453 17 C 2.400000 2.932977 2.979385 2.878198 2.688216 18 H 2.871282 3.767667 3.118922 3.955619 3.716313 19 H 2.548816 2.898058 2.819808 2.704243 2.117945 16 17 18 19 16 H 0.000000 17 C 3.946879 0.000000 18 H 5.018144 1.081255 0.000000 19 H 3.734504 1.083104 1.791418 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 2.747868 -1.092798 -0.469349 2 6 0 1.606335 -1.548313 0.101216 3 6 0 0.601899 -0.633869 0.637719 4 6 0 0.864757 0.793260 0.526619 5 6 0 2.094108 1.220654 -0.125469 6 6 0 3.000683 0.326277 -0.589923 7 1 0 3.504885 -1.776850 -0.853057 8 1 0 1.406861 -2.614636 0.197397 9 1 0 2.262205 2.294478 -0.214669 10 1 0 3.928717 0.641767 -1.060690 11 16 0 -1.987790 -0.154889 -0.617220 12 8 0 -1.447323 1.195656 -0.508977 13 8 0 -3.254290 -0.648336 -0.182825 14 6 0 -0.098362 1.714197 0.873654 15 1 0 -0.888788 1.515305 1.589542 16 1 0 -0.013556 2.760653 0.601961 17 6 0 -0.602029 -1.111075 1.093153 18 1 0 -0.840133 -2.165717 1.080931 19 1 0 -1.234210 -0.565325 1.782806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170268 0.6905038 0.5923776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4725433326 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_EXOPM6MINI.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=1902639. 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) = -0.356283635216E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.28D-01 Max=5.31D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=6.63D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.84D-02 Max=2.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.66D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.65D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.40D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.26D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.88D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.92D-06 Max=1.15D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.47D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.96D-07 Max=5.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=8.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.97D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.57D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.09 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 -- -1.17035 -1.10105 -1.08256 -1.01653 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84758 -0.77482 -0.75077 -0.71701 Alpha occ. eigenvalues -- -0.63540 -0.61214 -0.59172 -0.56591 -0.54708 Alpha occ. eigenvalues -- -0.54127 -0.52933 -0.51818 -0.51247 -0.49645 Alpha occ. eigenvalues -- -0.48078 -0.45684 -0.44770 -0.43501 -0.42975 Alpha occ. eigenvalues -- -0.39914 -0.37751 -0.34518 -0.31021 Alpha virt. eigenvalues -- -0.03513 -0.01761 0.02044 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08914 0.09990 0.14111 0.14240 0.15938 Alpha virt. eigenvalues -- 0.16800 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20949 0.21162 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22342 0.22483 0.23730 0.27425 0.28387 Alpha virt. eigenvalues -- 0.28942 0.29538 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260882 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226283 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859624 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840014 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858420 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846020 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808750 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628078 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624960 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066208 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853322 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.548404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824845 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823916 Mulliken charges: 1 1 C -0.054970 2 C -0.260882 3 C 0.207435 4 C -0.163133 5 C -0.063931 6 C -0.226283 7 H 0.140376 8 H 0.159986 9 H 0.141580 10 H 0.153980 11 S 1.191250 12 O -0.628078 13 O -0.624960 14 C -0.066208 15 H 0.144325 16 H 0.146678 17 C -0.548404 18 H 0.175155 19 H 0.176084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085406 2 C -0.100896 3 C 0.207435 4 C -0.163133 5 C 0.077649 6 C -0.072303 11 S 1.191250 12 O -0.628078 13 O -0.624960 14 C 0.224795 17 C -0.197165 APT charges: 1 1 C 0.121343 2 C -0.406859 3 C 0.498042 4 C -0.476441 5 C 0.062692 6 C -0.457513 7 H 0.171448 8 H 0.184058 9 H 0.158494 10 H 0.201617 11 S 1.397377 12 O -0.552070 13 O -0.836369 14 C 0.101180 15 H 0.123939 16 H 0.179856 17 C -0.873390 18 H 0.222182 19 H 0.180401 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.292791 2 C -0.222800 3 C 0.498042 4 C -0.476441 5 C 0.221186 6 C -0.255895 11 S 1.397377 12 O -0.552070 13 O -0.836369 14 C 0.404975 17 C -0.470807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4823 Y= 0.7222 Z= -0.5318 Tot= 2.6394 N-N= 3.374725433326D+02 E-N=-6.034659792388D+02 KE=-3.431280258144D+01 Exact polarizability: 162.839 9.473 116.313 -15.860 -0.972 48.127 Approx polarizability: 130.139 15.569 106.964 -17.169 -1.728 38.812 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 --- -422.6035 -0.1829 -0.0262 -0.0086 2.6818 14.8448 Low frequencies --- 22.3248 68.9745 98.9069 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.7993644 34.1854720 41.6425809 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 -- -422.6035 68.9242 98.8023 Red. masses -- 8.0759 7.6647 5.1851 Frc consts -- 0.8498 0.0215 0.0298 IR Inten -- 31.3695 2.9992 1.4522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.12 0.05 0.05 0.21 -0.01 0.21 2 6 -0.02 0.02 0.02 0.05 0.01 -0.13 0.19 -0.04 0.14 3 6 0.01 0.04 -0.06 0.01 -0.03 -0.12 0.06 -0.06 -0.06 4 6 -0.01 -0.07 -0.07 0.00 -0.02 -0.04 0.00 -0.05 -0.11 5 6 -0.05 -0.01 0.02 0.09 0.03 0.15 -0.04 -0.03 -0.18 6 6 0.00 -0.02 0.02 0.16 0.06 0.21 0.07 0.00 -0.01 7 1 -0.01 0.00 0.02 0.15 0.08 0.06 0.33 0.01 0.41 8 1 -0.01 0.02 0.03 0.02 0.01 -0.27 0.28 -0.04 0.27 9 1 -0.04 -0.01 0.03 0.10 0.04 0.25 -0.16 -0.02 -0.35 10 1 -0.01 0.02 0.04 0.23 0.10 0.38 0.05 0.02 -0.03 11 16 0.11 -0.05 0.11 -0.13 -0.06 0.00 -0.12 0.10 0.00 12 8 0.25 0.07 0.26 0.04 -0.10 -0.24 -0.13 0.09 0.15 13 8 0.01 0.04 0.02 -0.12 0.22 0.35 -0.09 0.00 -0.03 14 6 -0.34 -0.10 -0.32 -0.04 -0.04 -0.11 0.02 -0.07 -0.01 15 1 0.06 -0.01 0.16 -0.11 -0.06 -0.20 0.11 -0.09 0.08 16 1 -0.34 -0.12 -0.42 -0.03 -0.03 -0.08 -0.01 -0.06 0.01 17 6 -0.21 0.10 -0.27 0.02 -0.07 -0.14 0.04 -0.08 -0.13 18 1 -0.16 0.08 -0.26 0.04 -0.07 -0.19 0.07 -0.09 -0.16 19 1 0.07 -0.05 0.11 0.03 -0.12 -0.09 0.00 -0.10 -0.16 4 5 6 A A A Frequencies -- 111.6580 157.5707 214.3017 Red. masses -- 5.6105 12.4238 5.3404 Frc consts -- 0.0412 0.1817 0.1445 IR Inten -- 3.7381 6.4345 50.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 -0.04 -0.05 0.09 0.02 0.01 -0.05 2 6 0.10 -0.02 0.15 -0.07 -0.05 0.04 0.02 -0.05 -0.10 3 6 0.02 -0.08 0.11 -0.10 -0.03 -0.05 0.04 -0.09 0.05 4 6 -0.06 -0.06 0.09 -0.10 -0.03 -0.01 -0.09 -0.08 -0.09 5 6 -0.18 0.02 -0.08 -0.11 -0.04 -0.03 -0.06 -0.03 0.02 6 6 -0.17 0.07 -0.17 -0.09 -0.05 0.02 0.03 0.02 0.11 7 1 0.04 0.10 0.00 0.00 -0.05 0.18 0.00 0.05 -0.14 8 1 0.24 -0.03 0.30 -0.06 -0.05 0.08 0.00 -0.06 -0.23 9 1 -0.28 0.03 -0.16 -0.13 -0.04 -0.09 -0.09 -0.02 0.06 10 1 -0.28 0.13 -0.35 -0.09 -0.05 0.01 0.09 0.07 0.27 11 16 0.06 0.00 -0.06 0.11 0.13 -0.17 0.00 0.12 0.02 12 8 0.19 -0.05 -0.12 -0.11 0.22 -0.10 -0.02 0.13 -0.05 13 8 -0.02 0.27 0.05 0.46 -0.23 0.47 0.05 -0.01 -0.05 14 6 -0.09 -0.11 0.11 -0.06 -0.02 0.06 -0.18 -0.10 -0.22 15 1 -0.10 -0.16 0.09 -0.10 -0.05 0.00 -0.10 -0.04 -0.11 16 1 -0.12 -0.09 0.17 -0.02 0.00 0.15 -0.19 -0.11 -0.29 17 6 0.03 -0.14 0.05 -0.12 -0.04 -0.15 0.18 -0.13 0.33 18 1 0.08 -0.15 0.02 -0.16 -0.03 -0.23 0.19 -0.13 0.42 19 1 -0.06 -0.17 -0.02 -0.19 -0.08 -0.17 0.15 -0.06 0.23 7 8 9 A A A Frequencies -- 242.5018 293.1390 301.2636 Red. masses -- 3.8841 10.2458 10.5968 Frc consts -- 0.1346 0.5187 0.5667 IR Inten -- 15.7428 41.7641 92.6241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.02 0.06 0.00 -0.03 -0.05 2 6 0.12 0.00 0.18 0.01 -0.01 0.00 0.06 -0.03 0.07 3 6 0.09 0.00 0.13 -0.05 -0.04 -0.05 0.01 -0.04 0.00 4 6 0.08 -0.01 0.11 -0.03 -0.03 0.06 -0.05 -0.02 0.01 5 6 0.12 -0.01 0.19 -0.05 -0.01 0.01 0.02 -0.04 0.09 6 6 -0.03 -0.01 -0.12 -0.06 0.03 -0.05 -0.03 -0.02 -0.03 7 1 -0.14 -0.01 -0.34 0.10 0.04 0.17 -0.01 -0.01 -0.10 8 1 0.22 0.00 0.37 0.06 -0.01 0.03 0.13 -0.03 0.19 9 1 0.24 -0.01 0.43 -0.10 0.00 -0.02 0.08 -0.03 0.22 10 1 -0.09 0.00 -0.24 -0.12 0.05 -0.16 -0.06 0.01 -0.07 11 16 -0.10 0.05 -0.05 -0.04 0.15 0.32 0.24 -0.13 0.16 12 8 -0.03 0.03 -0.01 0.21 0.04 -0.40 -0.49 0.22 -0.14 13 8 -0.01 -0.08 0.03 0.00 -0.26 -0.14 -0.01 0.24 -0.07 14 6 -0.04 -0.01 -0.14 0.06 0.05 0.03 0.02 0.06 -0.07 15 1 -0.05 0.06 -0.13 -0.09 0.12 -0.14 -0.15 0.15 -0.24 16 1 -0.04 -0.05 -0.27 0.23 0.06 0.11 0.11 0.04 -0.11 17 6 0.01 0.00 -0.06 -0.08 -0.10 -0.17 -0.01 -0.13 -0.14 18 1 0.01 0.00 -0.14 -0.09 -0.10 -0.44 0.06 -0.15 -0.28 19 1 -0.06 -0.03 -0.11 -0.01 -0.28 0.04 -0.01 -0.29 0.00 10 11 12 A A A Frequencies -- 351.5998 420.7954 439.6859 Red. masses -- 2.7424 2.6806 2.5457 Frc consts -- 0.1997 0.2797 0.2900 IR Inten -- 16.6854 5.0252 6.2735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.06 -0.10 -0.05 0.08 -0.05 0.16 2 6 -0.04 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 -0.05 0.02 0.04 0.05 0.15 0.02 0.01 0.06 -0.04 4 6 -0.05 0.02 0.02 -0.01 0.16 -0.05 0.06 0.06 0.12 5 6 -0.04 -0.01 -0.01 0.05 0.01 -0.07 0.06 -0.01 0.08 6 6 -0.02 0.00 0.03 0.03 -0.10 0.07 -0.08 -0.05 -0.14 7 1 -0.05 0.00 0.01 -0.17 -0.15 -0.18 0.24 -0.07 0.51 8 1 -0.05 0.03 -0.04 -0.13 0.06 0.14 -0.20 0.03 -0.24 9 1 -0.05 -0.01 -0.04 0.15 -0.01 -0.14 0.12 -0.02 0.07 10 1 -0.01 0.01 0.05 0.12 -0.17 0.20 -0.25 -0.06 -0.50 11 16 0.00 0.00 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 12 8 0.06 -0.05 0.10 0.01 0.00 -0.03 -0.02 0.01 0.01 13 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.09 0.21 -0.10 -0.14 -0.02 0.08 -0.09 -0.01 -0.04 15 1 0.07 0.49 -0.06 -0.06 -0.30 0.10 -0.11 -0.05 -0.07 16 1 0.26 0.14 -0.33 -0.36 0.03 0.25 -0.15 -0.01 -0.06 17 6 0.03 -0.23 -0.02 0.12 -0.08 -0.06 0.08 -0.02 0.03 18 1 0.22 -0.28 -0.21 0.36 -0.14 -0.22 0.12 -0.03 -0.08 19 1 -0.14 -0.45 -0.02 -0.05 -0.32 -0.04 0.10 -0.13 0.12 13 14 15 A A A Frequencies -- 451.2226 491.8466 559.0795 Red. masses -- 2.8848 4.8306 6.7550 Frc consts -- 0.3461 0.6885 1.2440 IR Inten -- 10.1274 0.2362 1.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.12 -0.16 -0.08 0.25 -0.03 -0.14 2 6 -0.02 0.01 -0.08 0.14 -0.14 -0.05 0.11 0.33 -0.04 3 6 0.12 -0.01 0.22 0.17 -0.01 -0.11 -0.15 0.05 0.05 4 6 0.10 -0.02 0.21 -0.16 0.07 0.08 -0.16 0.01 0.06 5 6 -0.07 -0.02 -0.13 -0.17 -0.06 0.07 -0.02 -0.35 0.01 6 6 0.05 0.00 0.07 -0.17 -0.09 0.11 0.24 -0.08 -0.12 7 1 -0.08 0.00 -0.19 0.18 -0.02 -0.16 0.10 -0.22 -0.06 8 1 -0.20 0.01 -0.43 0.06 -0.12 0.02 0.13 0.31 0.02 9 1 -0.29 -0.02 -0.53 -0.08 -0.08 0.01 -0.01 -0.33 0.04 10 1 0.05 0.02 0.07 -0.18 0.07 0.16 0.17 0.17 -0.06 11 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 12 8 -0.05 0.02 -0.04 0.03 -0.02 0.01 0.01 0.01 -0.01 13 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 -0.03 -0.02 -0.08 0.20 0.05 -0.12 0.08 0.09 15 1 0.02 0.06 0.02 -0.15 0.41 0.02 -0.14 0.10 0.08 16 1 -0.08 -0.08 -0.26 0.11 0.17 -0.05 -0.07 0.09 0.14 17 6 -0.03 0.04 -0.06 0.14 0.15 -0.08 -0.14 -0.01 0.09 18 1 -0.12 0.07 -0.28 -0.03 0.19 0.08 -0.13 -0.01 0.12 19 1 -0.02 -0.03 0.01 0.27 0.37 -0.12 -0.14 -0.01 0.10 16 17 18 A A A Frequencies -- 709.9609 723.1114 751.3182 Red. masses -- 2.3031 1.2036 1.0961 Frc consts -- 0.6840 0.3708 0.3645 IR Inten -- 2.3732 25.4709 6.2199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.01 3 6 0.09 -0.02 0.21 -0.03 0.01 -0.06 -0.02 0.00 -0.03 4 6 -0.10 -0.01 -0.19 0.03 0.01 0.07 0.02 0.00 0.03 5 6 0.01 -0.01 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.03 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 -0.01 7 1 0.00 0.01 -0.04 -0.09 0.00 -0.17 0.05 0.00 0.10 8 1 -0.26 -0.01 -0.57 -0.04 0.00 -0.08 0.03 0.01 0.08 9 1 0.14 0.00 0.30 -0.13 0.00 -0.28 0.05 0.00 0.11 10 1 -0.09 0.01 -0.17 -0.07 -0.01 -0.16 0.05 0.00 0.11 11 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 8 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.05 15 1 0.06 -0.05 0.07 -0.21 -0.04 -0.25 0.34 0.10 0.42 16 1 0.00 0.05 0.14 0.15 0.04 0.20 -0.34 -0.12 -0.53 17 6 -0.02 0.01 -0.07 0.00 -0.03 -0.04 0.00 -0.02 -0.02 18 1 0.13 -0.03 0.19 0.26 -0.09 0.56 0.15 -0.05 0.32 19 1 -0.32 0.09 -0.39 -0.25 0.17 -0.41 -0.16 0.10 -0.25 19 20 21 A A A Frequencies -- 813.8007 823.0944 849.0910 Red. masses -- 1.2824 5.3752 3.0489 Frc consts -- 0.5004 2.1456 1.2951 IR Inten -- 44.1115 4.3529 63.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.22 0.21 0.13 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.09 -0.19 0.06 -0.05 0.10 0.03 3 6 -0.03 0.00 -0.06 0.10 -0.04 -0.06 0.06 0.09 -0.02 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.02 -0.11 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.00 -0.08 -0.07 0.03 6 6 0.01 -0.01 0.06 0.29 0.10 -0.13 -0.05 -0.01 0.01 7 1 -0.21 0.00 -0.47 -0.33 0.11 0.01 -0.06 -0.04 0.09 8 1 -0.12 0.01 -0.22 0.01 -0.21 -0.11 -0.12 0.11 0.02 9 1 -0.13 0.01 -0.27 -0.12 -0.18 0.01 -0.10 -0.06 0.14 10 1 -0.29 0.00 -0.52 0.21 -0.02 -0.28 -0.02 0.08 0.12 11 16 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.07 -0.04 12 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.06 0.21 -0.03 13 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.12 -0.06 0.03 14 6 0.02 0.01 0.02 -0.11 0.09 0.08 0.06 -0.07 0.01 15 1 0.21 0.01 0.23 -0.08 0.26 0.15 0.17 0.15 0.17 16 1 -0.14 -0.02 -0.15 -0.08 0.06 -0.08 0.50 -0.05 0.14 17 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.07 0.06 -0.02 18 1 -0.07 0.00 -0.07 -0.01 0.06 -0.03 0.53 -0.06 0.16 19 1 0.13 -0.06 0.19 0.33 0.18 -0.01 0.11 -0.20 0.18 22 23 24 A A A Frequencies -- 882.5549 896.9576 945.1116 Red. masses -- 4.6053 1.5059 1.5349 Frc consts -- 2.1135 0.7138 0.8078 IR Inten -- 41.3302 4.7842 6.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 -0.03 0.00 -0.06 0.04 -0.02 0.01 2 6 0.07 -0.18 -0.03 -0.05 -0.02 -0.11 0.03 -0.10 -0.03 3 6 -0.03 -0.10 0.05 0.03 0.00 0.08 -0.03 0.02 -0.02 4 6 0.02 0.11 0.05 -0.03 0.00 -0.06 -0.01 0.00 0.01 5 6 0.11 0.14 -0.07 0.03 -0.01 0.08 0.03 0.04 -0.05 6 6 0.03 0.00 -0.05 0.04 0.00 0.07 0.04 0.02 0.00 7 1 0.19 0.09 0.02 0.18 0.02 0.31 0.02 0.06 -0.18 8 1 0.15 -0.19 -0.16 0.30 -0.03 0.54 0.08 -0.09 0.02 9 1 0.25 0.11 -0.09 -0.23 -0.01 -0.41 0.10 0.04 0.12 10 1 0.19 -0.14 0.14 -0.18 0.02 -0.34 0.00 -0.03 -0.11 11 16 0.01 -0.08 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.09 0.23 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 13 8 -0.14 -0.07 0.04 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 -0.09 0.17 0.03 0.01 0.02 0.00 -0.06 -0.05 0.06 15 1 0.05 0.01 0.16 0.07 -0.05 0.06 -0.19 0.38 -0.02 16 1 -0.18 0.24 0.32 -0.05 0.03 0.06 0.25 -0.11 -0.19 17 6 -0.15 -0.12 0.06 -0.01 0.02 0.00 -0.05 0.11 0.06 18 1 -0.27 -0.09 0.32 0.09 -0.01 -0.04 0.41 -0.03 -0.19 19 1 0.03 -0.02 0.16 -0.16 -0.05 -0.09 -0.44 -0.41 0.05 25 26 27 A A A Frequencies -- 956.2031 962.4810 985.1969 Red. masses -- 1.5417 1.5156 1.6784 Frc consts -- 0.8305 0.8272 0.9598 IR Inten -- 3.0269 1.1865 3.4316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 0.04 -0.08 0.04 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 -0.03 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 -0.02 -0.08 0.08 -0.09 -0.05 -0.09 -0.04 -0.01 -0.07 6 6 -0.03 0.02 -0.06 0.02 0.00 0.06 0.06 0.00 0.11 7 1 0.10 0.11 0.02 -0.15 0.05 -0.34 0.30 0.02 0.57 8 1 -0.04 -0.08 -0.24 0.19 -0.02 0.30 -0.18 -0.01 -0.38 9 1 -0.22 -0.06 -0.19 0.23 -0.04 0.55 0.13 -0.01 0.27 10 1 0.10 0.14 0.30 -0.17 0.08 -0.26 -0.22 0.02 -0.43 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 13 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.06 0.06 -0.06 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 0.22 -0.42 0.03 0.10 -0.33 -0.05 0.01 -0.05 -0.02 16 1 -0.33 0.13 0.19 -0.22 0.10 0.18 -0.04 0.01 0.02 17 6 -0.03 0.08 0.04 0.00 0.01 0.01 -0.01 0.01 0.00 18 1 0.31 -0.03 -0.12 0.04 0.00 -0.02 0.07 -0.01 0.03 19 1 -0.25 -0.29 0.08 -0.08 -0.02 -0.05 0.02 -0.06 0.08 28 29 30 A A A Frequencies -- 1031.1112 1067.2055 1107.7503 Red. masses -- 1.3699 1.2916 1.7833 Frc consts -- 0.8581 0.8667 1.2893 IR Inten -- 119.7141 23.9124 3.8940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 -0.01 0.05 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.00 0.02 -0.04 0.00 0.01 0.00 0.06 0.28 -0.03 8 1 0.07 -0.02 0.08 0.01 0.00 -0.01 0.54 -0.05 -0.28 9 1 0.03 0.01 0.00 -0.03 -0.01 -0.02 0.50 -0.16 -0.27 10 1 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 -0.33 0.01 11 16 -0.02 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.05 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 13 8 0.06 0.02 -0.02 -0.06 -0.03 0.02 0.01 0.00 0.00 14 6 -0.01 0.02 0.01 0.08 0.00 0.08 -0.01 -0.01 0.01 15 1 0.02 0.01 0.03 -0.47 -0.17 -0.56 -0.02 0.05 0.00 16 1 0.02 0.03 0.05 -0.38 -0.10 -0.48 0.05 -0.02 -0.02 17 6 -0.08 0.01 -0.09 -0.01 0.01 -0.02 0.00 0.02 0.01 18 1 0.32 -0.10 0.55 0.08 -0.01 0.07 0.05 0.00 -0.04 19 1 0.43 -0.20 0.55 0.07 -0.04 0.10 -0.06 -0.03 -0.02 31 32 33 A A A Frequencies -- 1167.4526 1175.7450 1194.5189 Red. masses -- 1.3899 8.8151 1.0591 Frc consts -- 1.1161 7.1797 0.8903 IR Inten -- 17.3390 272.0792 2.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.01 3 6 -0.02 0.08 0.02 -0.02 0.03 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.01 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.01 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.33 0.47 -0.16 0.19 0.28 -0.09 -0.35 -0.49 0.17 8 1 -0.29 0.01 0.15 -0.14 0.01 0.08 0.24 -0.07 -0.12 9 1 0.29 -0.12 -0.15 0.21 -0.08 -0.11 0.27 -0.04 -0.14 10 1 -0.15 0.53 0.08 -0.06 0.22 0.03 -0.16 0.63 0.09 11 16 -0.02 -0.02 0.01 0.26 0.20 -0.06 0.00 0.00 0.00 12 8 0.01 0.02 0.00 -0.09 -0.24 -0.02 0.00 0.00 0.00 13 8 0.03 0.01 -0.01 -0.41 -0.16 0.14 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 -0.06 -0.07 -0.01 0.00 0.00 15 1 -0.03 0.05 -0.02 0.24 0.11 0.28 0.00 0.04 0.01 16 1 0.16 -0.07 -0.09 0.23 -0.01 0.18 0.03 0.00 0.00 17 6 -0.01 -0.05 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.00 18 1 -0.18 0.00 0.06 -0.06 0.00 0.22 0.02 0.00 0.00 19 1 0.04 0.05 -0.01 0.11 -0.08 0.16 -0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1272.1992 1303.9951 1320.8905 Red. masses -- 1.3191 1.1481 1.2002 Frc consts -- 1.2579 1.1502 1.2338 IR Inten -- 1.0409 27.2167 24.9554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.04 0.00 -0.01 0.02 0.01 2 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 3 6 -0.05 0.10 0.03 0.05 0.03 -0.02 0.03 -0.05 -0.02 4 6 0.06 0.07 -0.03 0.03 0.05 -0.02 0.05 -0.03 -0.02 5 6 0.01 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 7 1 0.06 0.06 -0.03 -0.13 -0.15 0.06 0.07 0.13 -0.03 8 1 0.61 -0.17 -0.31 -0.06 0.01 0.03 -0.08 0.05 0.04 9 1 -0.56 0.09 0.29 -0.12 0.00 0.06 -0.21 0.04 0.11 10 1 -0.04 0.09 0.02 0.03 -0.16 -0.02 -0.08 0.21 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 15 1 -0.01 0.07 0.01 0.02 -0.11 -0.01 -0.14 0.60 0.00 16 1 0.10 -0.04 -0.03 0.16 -0.04 -0.10 -0.52 0.12 0.34 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.01 0.00 18 1 -0.05 -0.01 0.00 -0.57 0.14 0.37 -0.11 0.03 0.08 19 1 0.10 0.14 -0.01 -0.31 -0.51 0.09 -0.11 -0.17 0.01 37 38 39 A A A Frequencies -- 1361.3382 1382.0100 1452.0174 Red. masses -- 1.9559 1.9832 6.4790 Frc consts -- 2.1357 2.2317 8.0483 IR Inten -- 7.4595 17.8633 10.9713 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 -0.02 0.19 0.01 2 6 0.09 -0.10 -0.05 0.06 -0.01 -0.03 0.19 -0.14 -0.10 3 6 -0.04 0.10 0.03 0.04 -0.09 -0.02 -0.13 0.33 0.07 4 6 0.07 0.07 -0.05 0.08 0.07 -0.04 -0.24 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.04 -0.02 -0.02 0.23 0.06 -0.12 6 6 -0.03 0.07 0.02 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.27 -0.38 0.13 -0.14 -0.11 0.07 -0.28 -0.25 0.14 8 1 -0.19 -0.01 0.09 -0.45 0.12 0.23 -0.09 -0.01 0.05 9 1 0.15 -0.09 -0.07 -0.48 0.08 0.24 -0.05 0.05 0.03 10 1 0.10 -0.43 -0.05 -0.09 0.12 0.05 -0.17 0.39 0.09 11 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.08 -0.02 -0.06 0.05 0.04 0.05 0.00 -0.03 15 1 -0.07 0.44 -0.02 -0.01 -0.19 0.01 0.03 -0.11 -0.01 16 1 -0.27 0.02 0.20 0.28 -0.02 -0.17 -0.21 0.01 0.09 17 6 -0.05 -0.04 0.02 -0.08 -0.02 0.04 0.06 -0.01 -0.03 18 1 0.10 -0.07 -0.09 0.25 -0.10 -0.17 -0.21 0.09 0.10 19 1 0.13 0.23 -0.01 0.04 0.19 -0.04 0.05 0.03 0.00 40 41 42 A A A Frequencies -- 1557.2033 1640.0668 1650.9384 Red. masses -- 8.0088 9.6255 9.8486 Frc consts -- 11.4422 15.2544 15.8156 IR Inten -- 134.2650 99.1441 41.4587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.05 0.05 0.07 -0.02 0.33 0.24 -0.17 2 6 0.15 0.04 -0.07 -0.13 -0.02 0.06 -0.28 -0.15 0.14 3 6 -0.24 -0.27 0.10 0.40 0.12 -0.17 -0.32 -0.08 0.14 4 6 -0.26 0.41 0.10 -0.36 0.21 0.15 0.02 0.02 -0.01 5 6 0.14 -0.08 -0.07 -0.11 0.15 0.06 -0.23 0.22 0.12 6 6 -0.06 0.05 0.03 0.16 -0.22 -0.08 0.18 -0.32 -0.09 7 1 -0.07 -0.01 0.03 0.10 0.11 -0.05 0.17 -0.05 -0.09 8 1 -0.22 0.10 0.10 0.10 -0.07 -0.04 -0.11 -0.15 0.05 9 1 -0.25 0.02 0.11 -0.05 0.12 0.02 0.01 0.16 -0.01 10 1 -0.07 0.09 0.03 0.10 0.07 -0.06 0.15 -0.11 -0.08 11 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.05 0.06 0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.16 -0.25 -0.13 0.25 -0.23 -0.11 0.01 -0.02 -0.01 15 1 0.24 0.08 0.06 0.17 0.07 -0.09 0.02 0.00 -0.01 16 1 0.09 -0.17 0.03 -0.09 -0.15 0.08 0.02 -0.01 0.00 17 6 0.15 0.13 -0.11 -0.28 -0.12 0.13 0.26 0.10 -0.12 18 1 0.15 0.08 0.04 0.00 -0.16 -0.04 -0.01 0.14 0.04 19 1 0.13 -0.17 0.13 -0.14 0.13 0.03 0.14 -0.10 -0.06 43 44 45 A A A Frequencies -- 1730.9482 2706.2106 2713.9847 Red. masses -- 9.6236 1.0964 1.0943 Frc consts -- 16.9886 4.7307 4.7488 IR Inten -- 53.9783 36.9389 58.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.23 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.27 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.05 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.01 0.00 10 1 -0.07 -0.25 0.04 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 0.58 0.10 -0.52 0.02 0.00 -0.01 16 1 -0.01 -0.02 0.00 0.01 0.59 -0.13 0.00 0.02 0.00 17 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 0.04 18 1 0.00 -0.02 0.00 0.01 0.02 0.00 -0.16 -0.54 0.01 19 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.50 -0.38 -0.53 46 47 48 A A A Frequencies -- 2744.4044 2747.3048 2757.1450 Red. masses -- 1.0704 1.0697 1.0706 Frc consts -- 4.7500 4.7571 4.7951 IR Inten -- 60.4780 45.4992 46.3553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 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 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.34 -0.31 -0.17 -0.47 0.42 0.24 -0.23 0.20 0.12 8 1 0.06 0.34 -0.03 -0.07 -0.36 0.03 0.14 0.73 -0.07 9 1 0.11 0.69 -0.06 0.09 0.61 -0.05 0.01 0.09 -0.01 10 1 -0.31 -0.10 0.16 -0.05 -0.02 0.03 0.40 0.13 -0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.04 0.01 -0.03 0.05 0.01 -0.04 0.12 0.03 -0.11 16 1 0.00 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.21 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 19 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.05 0.07 49 50 51 A A A Frequencies -- 2758.6682 2766.2855 2778.8805 Red. masses -- 1.0557 1.0769 1.0540 Frc consts -- 4.7334 4.8553 4.7953 IR Inten -- 234.4559 196.9389 131.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 0.03 -0.01 0.00 0.00 7 1 -0.15 0.13 0.08 0.24 -0.22 -0.12 0.07 -0.06 -0.03 8 1 0.05 0.27 -0.02 -0.05 -0.28 0.03 -0.03 -0.14 0.01 9 1 0.00 0.03 0.00 0.05 0.30 -0.02 0.01 0.06 0.00 10 1 -0.03 -0.01 0.02 0.68 0.23 -0.34 0.07 0.02 -0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.41 -0.11 0.37 -0.08 -0.02 0.07 -0.06 -0.02 0.06 16 1 0.06 0.71 -0.18 0.01 0.14 -0.04 0.01 0.12 -0.03 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 18 1 0.02 0.07 0.00 0.04 0.15 0.00 -0.18 -0.78 -0.01 19 1 0.02 -0.02 -0.02 0.07 -0.06 -0.08 -0.32 0.28 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 -- 894.753212613.658583046.60588 X 0.99981 -0.00204 -0.01929 Y 0.00213 0.99999 0.00466 Z 0.01928 -0.00470 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09680 0.03314 0.02843 Rotational constants (GHZ): 2.01703 0.69050 0.59238 1 imaginary frequencies ignored. Zero-point vibrational energy 346256.4 (Joules/Mol) 82.75726 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.17 142.15 160.65 226.71 308.33 (Kelvin) 348.91 421.76 433.45 505.87 605.43 632.61 649.21 707.66 804.39 1021.47 1040.39 1080.98 1170.88 1184.25 1221.65 1269.80 1290.52 1359.80 1375.76 1384.79 1417.48 1483.54 1535.47 1593.80 1679.70 1691.63 1718.64 1830.41 1876.16 1900.46 1958.66 1988.40 2089.13 2240.47 2359.69 2375.33 2490.45 3893.63 3904.81 3948.58 3952.75 3966.91 3969.10 3980.06 3998.18 Zero-point correction= 0.131882 (Hartree/Particle) Thermal correction to Energy= 0.142081 Thermal correction to Enthalpy= 0.143025 Thermal correction to Gibbs Free Energy= 0.095872 Sum of electronic and zero-point Energies= 0.128319 Sum of electronic and thermal Energies= 0.138518 Sum of electronic and thermal Enthalpies= 0.139462 Sum of electronic and thermal Free Energies= 0.092309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.157 38.190 99.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.345 Vibrational 87.380 32.228 27.632 Vibration 1 0.598 1.969 4.184 Vibration 2 0.604 1.950 3.478 Vibration 3 0.607 1.940 3.240 Vibration 4 0.621 1.894 2.579 Vibration 5 0.644 1.819 2.007 Vibration 6 0.659 1.775 1.784 Vibration 7 0.688 1.687 1.456 Vibration 8 0.693 1.671 1.410 Vibration 9 0.728 1.572 1.159 Vibration 10 0.783 1.425 0.889 Vibration 11 0.800 1.384 0.828 Vibration 12 0.810 1.358 0.792 Vibration 13 0.848 1.268 0.679 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.798022D-44 -44.097985 -101.539363 Total V=0 0.365963D+17 16.563437 38.138722 Vib (Bot) 0.975596D-58 -58.010730 -133.574642 Vib (Bot) 1 0.299275D+01 0.476070 1.096192 Vib (Bot) 2 0.207763D+01 0.317569 0.731229 Vib (Bot) 3 0.183363D+01 0.263311 0.606295 Vib (Bot) 4 0.128397D+01 0.108554 0.249954 Vib (Bot) 5 0.925195D+00 -0.033767 -0.077751 Vib (Bot) 6 0.807649D+00 -0.092777 -0.213628 Vib (Bot) 7 0.651243D+00 -0.186257 -0.428873 Vib (Bot) 8 0.630814D+00 -0.200099 -0.460744 Vib (Bot) 9 0.524197D+00 -0.280505 -0.645887 Vib (Bot) 10 0.417026D+00 -0.379837 -0.874607 Vib (Bot) 11 0.393268D+00 -0.405311 -0.933264 Vib (Bot) 12 0.379673D+00 -0.420590 -0.968445 Vib (Bot) 13 0.336565D+00 -0.472930 -1.088963 Vib (Bot) 14 0.278246D+00 -0.555571 -1.279249 Vib (V=0) 0.447396D+03 2.650692 6.103444 Vib (V=0) 1 0.353423D+01 0.548294 1.262494 Vib (V=0) 2 0.263695D+01 0.421102 0.969623 Vib (V=0) 3 0.240057D+01 0.380315 0.875708 Vib (V=0) 4 0.187789D+01 0.273669 0.630147 Vib (V=0) 5 0.155166D+01 0.190796 0.439324 Vib (V=0) 6 0.144989D+01 0.161336 0.371490 Vib (V=0) 7 0.132105D+01 0.120918 0.278424 Vib (V=0) 8 0.130494D+01 0.115590 0.266156 Vib (V=0) 9 0.122442D+01 0.087930 0.202467 Vib (V=0) 10 0.115108D+01 0.061107 0.140704 Vib (V=0) 11 0.113613D+01 0.055428 0.127627 Vib (V=0) 12 0.112781D+01 0.052238 0.120282 Vib (V=0) 13 0.110272D+01 0.042467 0.097784 Vib (V=0) 14 0.107221D+01 0.030279 0.069719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.955500D+06 5.980231 13.769990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020551 0.000015809 -0.000005940 2 6 -0.000016301 -0.000057186 0.000011203 3 6 -0.000063083 -0.000119671 0.000020636 4 6 0.000050399 0.000140058 -0.000033497 5 6 0.000008653 -0.000002728 -0.000006169 6 6 -0.000005659 -0.000004732 0.000003792 7 1 0.000008964 0.000001732 0.000000035 8 1 -0.000006468 0.000014125 -0.000016524 9 1 -0.000006888 -0.000003871 -0.000004283 10 1 0.000010913 0.000001848 0.000001631 11 16 0.002393865 -0.001888934 0.003616416 12 8 0.000602742 0.000315607 0.000774854 13 8 0.000033578 0.000019995 -0.000026565 14 6 -0.000662398 -0.000235615 -0.000720179 15 1 0.000035648 -0.000004968 0.000006107 16 1 0.000017587 0.000024004 -0.000014975 17 6 -0.002409830 0.001753388 -0.003643127 18 1 0.000008109 0.000012605 0.000031371 19 1 -0.000020382 0.000018533 0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643127 RMS 0.000904777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004555071 RMS 0.000509987 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 --- 0.00573 0.00740 0.00884 0.01109 0.01697 Eigenvalues --- 0.01944 0.02214 0.02297 0.02486 0.02696 Eigenvalues --- 0.03033 0.03083 0.04016 0.04127 0.04806 Eigenvalues --- 0.06400 0.06956 0.08257 0.08804 0.10282 Eigenvalues --- 0.10730 0.10946 0.11152 0.11211 0.12471 Eigenvalues --- 0.14390 0.14831 0.15034 0.16471 0.20104 Eigenvalues --- 0.24796 0.26218 0.26267 0.26496 0.26955 Eigenvalues --- 0.27426 0.27668 0.27884 0.28059 0.35205 Eigenvalues --- 0.40587 0.41326 0.44411 0.45367 0.51726 Eigenvalues --- 0.63745 0.65677 0.68020 0.717221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 65.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045887 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.00004 0.00000 0.00005 0.00005 2.56070 R2 2.73340 0.00002 0.00000 -0.00001 -0.00001 2.73339 R3 2.05992 0.00001 0.00000 0.00002 0.00002 2.05994 R4 2.75986 0.00001 0.00000 0.00005 0.00005 2.75992 R5 2.05805 -0.00001 0.00000 -0.00007 -0.00007 2.05799 R6 2.75027 0.00011 0.00000 0.00039 0.00039 2.75066 R7 2.59422 -0.00001 0.00000 -0.00008 -0.00008 2.59414 R8 2.75096 -0.00001 0.00000 -0.00005 -0.00005 2.75090 R9 2.60217 0.00000 0.00000 0.00011 0.00011 2.60228 R10 2.56161 0.00002 0.00000 0.00000 0.00000 2.56161 R11 2.06085 0.00000 0.00000 -0.00001 -0.00001 2.06084 R12 2.05486 0.00001 0.00000 0.00004 0.00004 2.05489 R13 2.75653 0.00007 0.00000 0.00007 0.00007 2.75660 R14 2.69656 -0.00004 0.00000 -0.00013 -0.00013 2.69643 R15 4.53534 -0.00456 0.00000 0.00000 0.00000 4.53534 R16 3.77957 -0.00112 0.00000 0.00000 0.00000 3.77957 R17 2.05001 -0.00002 0.00000 -0.00014 -0.00014 2.04986 R18 2.04936 0.00003 0.00000 0.00009 0.00009 2.04944 R19 2.04328 -0.00002 0.00000 -0.00009 -0.00009 2.04319 R20 2.04677 0.00002 0.00000 0.00014 0.00014 2.04691 A1 2.10847 0.00001 0.00000 0.00003 0.00003 2.10850 A2 2.12035 0.00000 0.00000 0.00003 0.00003 2.12039 A3 2.05436 -0.00001 0.00000 -0.00006 -0.00006 2.05430 A4 2.12185 -0.00002 0.00000 -0.00003 -0.00003 2.12182 A5 2.11838 0.00001 0.00000 0.00002 0.00002 2.11840 A6 2.04277 0.00001 0.00000 0.00001 0.00001 2.04278 A7 2.05073 0.00000 0.00000 -0.00002 -0.00002 2.05071 A8 2.10292 0.00002 0.00000 -0.00015 -0.00015 2.10278 A9 2.12302 -0.00003 0.00000 0.00017 0.00017 2.12320 A10 2.06532 0.00000 0.00000 -0.00008 -0.00008 2.06524 A11 2.10627 -0.00016 0.00000 -0.00002 -0.00002 2.10625 A12 2.10272 0.00015 0.00000 0.00014 0.00014 2.10286 A13 2.12299 -0.00001 0.00000 0.00004 0.00004 2.12303 A14 2.04417 0.00000 0.00000 -0.00006 -0.00006 2.04412 A15 2.11596 0.00001 0.00000 0.00001 0.00001 2.11597 A16 2.09653 0.00002 0.00000 0.00004 0.00004 2.09657 A17 2.05998 -0.00001 0.00000 -0.00003 -0.00003 2.05994 A18 2.12668 -0.00001 0.00000 -0.00001 -0.00001 2.12667 A19 2.24775 0.00001 0.00000 0.00024 0.00024 2.24799 A20 2.14270 -0.00041 0.00000 0.00026 0.00026 2.14296 A21 1.69524 -0.00037 0.00000 -0.00068 -0.00068 1.69456 A22 2.15714 -0.00001 0.00000 -0.00016 -0.00016 2.15698 A23 2.12647 0.00002 0.00000 -0.00022 -0.00022 2.12626 A24 1.48794 0.00003 0.00000 0.00065 0.00065 1.48858 A25 1.70089 0.00028 0.00000 0.00016 0.00016 1.70105 A26 1.98147 0.00001 0.00000 0.00037 0.00037 1.98183 A27 2.12755 0.00000 0.00000 0.00011 0.00011 2.12766 A28 2.15072 -0.00001 0.00000 -0.00012 -0.00012 2.15060 A29 1.94996 0.00000 0.00000 -0.00008 -0.00008 1.94988 D1 -0.02061 -0.00002 0.00000 -0.00044 -0.00044 -0.02105 D2 -3.14081 -0.00004 0.00000 -0.00070 -0.00070 -3.14151 D3 3.12195 0.00000 0.00000 -0.00028 -0.00028 3.12167 D4 0.00174 -0.00002 0.00000 -0.00054 -0.00054 0.00120 D5 0.00443 0.00001 0.00000 -0.00013 -0.00013 0.00430 D6 -3.13538 0.00002 0.00000 0.00000 0.00000 -3.13538 D7 -3.13809 -0.00001 0.00000 -0.00029 -0.00029 -3.13838 D8 0.00529 -0.00001 0.00000 -0.00016 -0.00016 0.00513 D9 0.00991 -0.00001 0.00000 0.00056 0.00056 0.01047 D10 3.03116 -0.00006 0.00000 0.00064 0.00064 3.03180 D11 3.13100 0.00001 0.00000 0.00081 0.00081 3.13181 D12 -0.13093 -0.00004 0.00000 0.00089 0.00089 -0.13004 D13 0.01569 0.00004 0.00000 -0.00013 -0.00013 0.01556 D14 3.01518 0.00002 0.00000 0.00021 0.00021 3.01539 D15 -3.00409 0.00009 0.00000 -0.00019 -0.00019 -3.00428 D16 -0.00460 0.00007 0.00000 0.00015 0.00015 -0.00445 D17 0.01218 0.00005 0.00000 0.00083 0.00083 0.01301 D18 2.77448 0.00004 0.00000 0.00051 0.00051 2.77499 D19 3.02837 0.00000 0.00000 0.00089 0.00089 3.02926 D20 -0.49252 -0.00002 0.00000 0.00058 0.00058 -0.49194 D21 -0.03211 -0.00005 0.00000 -0.00042 -0.00042 -0.03253 D22 3.12202 -0.00003 0.00000 -0.00036 -0.00036 3.12166 D23 -3.03190 0.00000 0.00000 -0.00075 -0.00075 -3.03265 D24 0.12223 0.00002 0.00000 -0.00069 -0.00069 0.12154 D25 -1.10063 0.00023 0.00000 -0.00028 -0.00028 -1.10091 D26 0.45312 0.00002 0.00000 0.00003 0.00003 0.45315 D27 -2.90512 0.00014 0.00000 0.00004 0.00004 -2.90507 D28 1.89581 0.00019 0.00000 0.00005 0.00005 1.89586 D29 -2.83362 -0.00001 0.00000 0.00036 0.00036 -2.83326 D30 0.09133 0.00010 0.00000 0.00037 0.00037 0.09170 D31 0.02236 0.00002 0.00000 0.00057 0.00057 0.02293 D32 -3.12109 0.00002 0.00000 0.00043 0.00043 -3.12066 D33 -3.13229 0.00000 0.00000 0.00050 0.00050 -3.13178 D34 0.00745 0.00000 0.00000 0.00037 0.00037 0.00782 D35 1.78415 0.00004 0.00000 -0.00003 -0.00003 1.78412 D36 1.00692 0.00001 0.00000 0.00108 0.00108 1.00800 D37 -1.14523 0.00002 0.00000 0.00117 0.00117 -1.14406 D38 -3.12008 0.00001 0.00000 0.00074 0.00074 -3.11934 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 16:12:45 2018.