Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.06293 -0.66089 -0.00673 C -1.53772 -0.70982 -0.0337 C -2.30113 1.71149 -0.12742 C -3.53506 0.78676 -0.03454 H -3.46996 -1.21843 -0.88848 H -4.18328 0.96603 -0.9299 H -2.64865 2.77708 -0.14843 H -1.19021 -1.7754 -0.01265 O -1.52824 1.38938 -1.28664 O -1.40202 -0.58928 -2.55226 S -1.05386 0.01761 -1.30511 C -1.46492 1.48535 1.15163 C -0.99332 0.03755 1.18056 C -0.2074 -0.50789 2.14045 H 0.23266 -1.47197 1.99282 H -0.02632 0.02737 3.04907 C -1.16144 2.4234 2.08143 H -0.54495 2.17192 2.91904 H -1.53962 3.41894 1.97758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,11) 1.5427 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5448 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.43 estimate D2E/DX2 ! ! R10 R(3,12) 1.5448 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,11) 1.4516 estimate D2E/DX2 ! ! R13 R(10,11) 1.43 estimate D2E/DX2 ! ! R14 R(12,13) 1.523 estimate D2E/DX2 ! ! R15 R(12,17) 1.3552 estimate D2E/DX2 ! ! R16 R(13,14) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,11) 108.2334 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0686 estimate D2E/DX2 ! ! A7 A(8,2,11) 111.498 estimate D2E/DX2 ! ! A8 A(8,2,13) 109.8744 estimate D2E/DX2 ! ! A9 A(11,2,13) 108.2351 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.8149 estimate D2E/DX2 ! ! A11 A(4,3,9) 110.2201 estimate D2E/DX2 ! ! A12 A(4,3,12) 107.1556 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.4987 estimate D2E/DX2 ! ! A14 A(7,3,12) 108.813 estimate D2E/DX2 ! ! A15 A(9,3,12) 110.2215 estimate D2E/DX2 ! ! A16 A(1,4,3) 108.8134 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 108.5707 estimate D2E/DX2 ! ! A19 A(3,9,11) 113.5666 estimate D2E/DX2 ! ! A20 A(2,11,9) 109.4283 estimate D2E/DX2 ! ! A21 A(2,11,10) 116.2505 estimate D2E/DX2 ! ! A22 A(9,11,10) 109.4265 estimate D2E/DX2 ! ! A23 A(3,12,13) 108.8152 estimate D2E/DX2 ! ! A24 A(3,12,17) 126.0128 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.1456 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8743 estimate D2E/DX2 ! ! A27 A(2,13,14) 124.9802 estimate D2E/DX2 ! ! A28 A(12,13,14) 125.1455 estimate D2E/DX2 ! ! A29 A(13,14,15) 120.2269 estimate D2E/DX2 ! ! A30 A(13,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A32 A(12,17,18) 120.2269 estimate D2E/DX2 ! ! A33 A(12,17,19) 119.8865 estimate D2E/DX2 ! ! A34 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -58.0696 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 63.1476 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 1.8305 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -118.9152 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 59.0109 estimate D2E/DX2 ! ! D12 D(1,2,11,10) -65.5425 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 179.9699 estimate D2E/DX2 ! ! D14 D(8,2,11,10) 55.4165 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -59.0684 estimate D2E/DX2 ! ! D16 D(13,2,11,10) 176.3782 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -59.5342 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 120.4658 estimate D2E/DX2 ! ! D19 D(8,2,13,12) 179.9743 estimate D2E/DX2 ! ! D20 D(8,2,13,14) -0.0257 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 58.0108 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -121.9893 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9707 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 59.9503 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 57.417 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -62.6034 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -62.5305 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 177.4491 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -59.0705 estimate D2E/DX2 ! ! D30 D(7,3,9,11) 179.9675 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 59.0068 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 62.4732 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -119.3255 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 179.9732 estimate D2E/DX2 ! ! D35 D(7,3,12,17) -1.8255 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -57.4734 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 120.7279 estimate D2E/DX2 ! ! D38 D(3,9,11,2) 0.051 estimate D2E/DX2 ! ! D39 D(3,9,11,10) 128.4919 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -1.7345 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 178.2656 estimate D2E/DX2 ! ! D42 D(17,12,13,2) -179.9551 estimate D2E/DX2 ! ! D43 D(17,12,13,14) 0.045 estimate D2E/DX2 ! ! D44 D(3,12,17,18) -177.9178 estimate D2E/DX2 ! ! D45 D(3,12,17,19) 2.0822 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.0001 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.9999 estimate D2E/DX2 ! ! D48 D(2,13,14,15) 11.8401 estimate D2E/DX2 ! ! D49 D(2,13,14,16) -168.1599 estimate D2E/DX2 ! ! D50 D(12,13,14,15) -168.16 estimate D2E/DX2 ! ! D51 D(12,13,14,16) 11.84 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062934 -0.660886 -0.006730 2 6 0 -1.537725 -0.709821 -0.033699 3 6 0 -2.301128 1.711495 -0.127423 4 6 0 -3.535064 0.786765 -0.034536 5 1 0 -3.469957 -1.218427 -0.888479 6 1 0 -4.183279 0.966026 -0.929898 7 1 0 -2.648654 2.777077 -0.148433 8 1 0 -1.190209 -1.775398 -0.012655 9 8 0 -1.528237 1.389377 -1.286638 10 8 0 -1.402022 -0.589277 -2.552257 11 16 0 -1.053864 0.017614 -1.305113 12 6 0 -1.464922 1.485354 1.151627 13 6 0 -0.993324 0.037550 1.180555 14 6 0 -0.207404 -0.507890 2.140447 15 1 0 0.232663 -1.471969 1.992822 16 1 0 -0.026325 0.027374 3.049074 17 6 0 -1.161444 2.423405 2.081427 18 1 0 -0.544951 2.171923 2.919039 19 1 0 -1.539624 3.418943 1.977584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.494615 2.540539 0.000000 4 C 1.522948 2.495824 1.544783 0.000000 5 H 1.119822 2.173212 3.244967 2.180425 0.000000 6 H 2.180425 3.257391 2.177656 1.119818 2.298344 7 H 3.465732 3.661392 1.121018 2.181752 4.145632 8 H 2.179283 1.121010 3.661384 3.473255 2.504901 9 O 2.863047 2.444704 1.430000 2.440955 3.275584 10 O 3.040307 2.525090 3.461469 3.575231 2.727699 11 S 2.486468 1.542652 2.410779 2.891767 2.745703 12 C 2.915781 2.495815 1.544781 2.486061 3.936067 13 C 2.486110 1.526220 2.494644 2.915169 3.462959 14 C 3.576008 2.556842 3.801655 4.180909 4.508159 15 H 3.939166 2.796771 4.588025 4.838163 4.698464 16 H 4.362641 3.511592 4.254542 4.732502 5.377261 17 C 4.181975 3.799006 2.585481 3.576306 5.235696 18 H 4.788023 4.243667 3.546418 4.425273 5.877697 19 H 4.785706 4.592598 2.815373 3.867657 5.783226 6 7 8 9 10 6 H 0.000000 7 H 2.499133 0.000000 8 H 4.161155 4.782314 0.000000 9 O 2.712147 2.115787 3.428279 0.000000 10 O 3.575809 4.320278 2.810930 2.352190 0.000000 11 S 3.291431 3.390561 2.214482 1.451587 1.430000 12 C 3.462935 2.181726 3.473258 2.440974 4.245799 13 C 3.935975 3.465738 2.179287 2.863671 3.807077 14 C 5.235173 4.689316 2.684833 4.133900 4.843058 15 H 5.829808 5.562495 2.477614 4.694989 4.910100 16 H 5.830400 4.966038 3.738823 4.786354 5.800665 17 C 4.508162 2.703545 4.692116 3.542261 5.532193 18 H 5.431937 3.768443 4.959085 4.389412 6.188204 19 H 4.632404 2.482316 5.573538 3.843750 6.050143 11 12 13 14 15 11 S 0.000000 12 C 2.891159 0.000000 13 C 2.486485 1.522950 0.000000 14 C 3.586716 2.555804 1.355200 0.000000 15 H 3.840622 3.512144 2.107479 1.070000 0.000000 16 H 4.473799 2.792055 2.103938 1.070000 1.852234 17 C 4.155485 1.355200 2.555805 3.083206 4.138275 18 H 4.769014 2.107479 2.789070 2.810967 3.839336 19 H 4.751958 2.103938 3.516748 4.149861 5.202139 16 17 18 19 16 H 0.000000 17 C 2.822375 0.000000 18 H 2.210197 1.070000 0.000000 19 H 3.865347 1.070000 1.852234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597797 0.087953 1.745885 2 6 0 0.386078 0.959794 0.511196 3 6 0 -0.283385 -1.431449 -0.025567 4 6 0 0.174296 -1.344125 1.447273 5 1 0 1.676699 0.118982 2.044226 6 1 0 1.037307 -2.042348 1.594544 7 1 0 -0.594617 -2.485691 -0.245548 8 1 0 0.697279 2.014033 0.731195 9 8 0 0.767204 -1.002748 -0.895841 10 8 0 2.626907 0.381766 -0.499077 11 16 0 1.205070 0.359211 -0.649979 12 6 0 -1.512165 -0.507495 -0.176426 13 6 0 -1.089547 0.924662 0.123069 14 6 0 -1.901158 2.007853 0.055608 15 1 0 -1.487857 2.993982 0.096015 16 1 0 -2.958898 1.876510 -0.038386 17 6 0 -2.756528 -0.891433 -0.551553 18 1 0 -3.535017 -0.165193 -0.658473 19 1 0 -2.961230 -1.924356 -0.741467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7459523 1.0219574 0.8878903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1782420115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173592520035 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 1.0050 ********************************************************************** 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 -- -1.28075 -1.12189 -1.09210 -1.00976 -0.99491 Alpha occ. eigenvalues -- -0.92325 -0.86568 -0.80474 -0.78412 -0.71090 Alpha occ. eigenvalues -- -0.67417 -0.63679 -0.61256 -0.60499 -0.56965 Alpha occ. eigenvalues -- -0.54880 -0.53944 -0.53431 -0.51605 -0.49930 Alpha occ. eigenvalues -- -0.48346 -0.46904 -0.44953 -0.43489 -0.42310 Alpha occ. eigenvalues -- -0.41781 -0.37053 -0.35476 -0.28670 Alpha virt. eigenvalues -- -0.03706 -0.01637 0.01412 0.04439 0.05070 Alpha virt. eigenvalues -- 0.06835 0.09485 0.11174 0.11461 0.11783 Alpha virt. eigenvalues -- 0.12621 0.13335 0.15149 0.17020 0.17831 Alpha virt. eigenvalues -- 0.18435 0.18757 0.18947 0.20532 0.20605 Alpha virt. eigenvalues -- 0.20992 0.21303 0.22109 0.28032 0.29374 Alpha virt. eigenvalues -- 0.30256 0.31401 0.33865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.558354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.934259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.270811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.837230 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832838 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841371 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.772062 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.504912 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.743032 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.673131 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047678 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.882110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.371890 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.308106 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839376 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838875 Mulliken charges: 1 1 C -0.078828 2 C -0.558354 3 C 0.065741 4 C -0.270811 5 H 0.162770 6 H 0.167162 7 H 0.158629 8 H 0.227938 9 O -0.504912 10 O -0.743032 11 S 1.326869 12 C -0.047678 13 C 0.117890 14 C -0.371890 15 H 0.163959 16 H 0.170905 17 C -0.308106 18 H 0.160624 19 H 0.161125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083942 2 C -0.330415 3 C 0.224369 4 C -0.103650 9 O -0.504912 10 O -0.743032 11 S 1.326869 12 C -0.047678 13 C 0.117890 14 C -0.037027 17 C 0.013643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2899 Y= 0.6669 Z= 0.2324 Tot= 3.3649 N-N= 3.551782420115D+02 E-N=-6.373310042189D+02 KE=-3.465033459864D+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 -0.016574855 0.121869654 -0.050443016 2 6 -0.075854373 -0.096837781 0.173359277 3 6 -0.059222382 0.034795643 0.074929390 4 6 0.077373628 -0.101416976 -0.062035887 5 1 -0.013634999 -0.013667733 0.033161110 6 1 -0.015002209 0.003185978 0.033575247 7 1 0.006851329 -0.003295979 -0.010245168 8 1 0.000181275 -0.009671809 0.004778640 9 8 -0.051623244 0.134264002 0.018432710 10 8 -0.018743287 -0.029659075 -0.032043178 11 16 0.170903540 -0.035141139 -0.168499969 12 6 0.013733537 -0.011618324 0.003552102 13 6 0.005429694 0.017911495 0.021900076 14 6 -0.023709610 0.014292347 -0.031451153 15 1 0.001028216 -0.005355008 0.007638877 16 1 0.007676177 -0.000870444 0.004505961 17 6 -0.011647589 -0.029746466 -0.032263412 18 1 0.000978009 0.004522545 0.006453147 19 1 0.001857143 0.006439070 0.004695246 ------------------------------------------------------------------- Cartesian Forces: Max 0.173359277 RMS 0.056789710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185148434 RMS 0.029011053 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00528 0.00754 0.00941 0.01643 0.02180 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03187 Eigenvalues --- 0.03857 0.05469 0.05710 0.06033 0.06902 Eigenvalues --- 0.07253 0.08362 0.09117 0.10083 0.11352 Eigenvalues --- 0.11629 0.12905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17538 0.19411 0.21449 0.24979 Eigenvalues --- 0.25000 0.26501 0.27098 0.27563 0.28535 Eigenvalues --- 0.29435 0.29464 0.31461 0.31462 0.31582 Eigenvalues --- 0.31582 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38248 0.53930 0.53930 0.58777 0.85427 Eigenvalues --- 1.05454 RFO step: Lambda=-1.50057554D-01 EMin= 5.28396141D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.03647622 RMS(Int)= 0.00173028 Iteration 2 RMS(Cart)= 0.00165387 RMS(Int)= 0.00080912 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00080912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00186 0.00000 -0.00259 -0.00264 2.88153 R2 2.87795 -0.07938 0.00000 -0.14123 -0.14123 2.73672 R3 2.11616 -0.01435 0.00000 -0.02015 -0.02015 2.09601 R4 2.11840 0.00934 0.00000 0.01314 0.01314 2.13155 R5 2.91519 0.18515 0.00000 0.16839 0.16941 3.08460 R6 2.88414 0.00353 0.00000 0.00236 0.00222 2.88636 R7 2.91922 -0.01370 0.00000 -0.03352 -0.03349 2.88573 R8 2.11842 -0.00506 0.00000 -0.00713 -0.00713 2.11129 R9 2.70231 0.02477 0.00000 0.03179 0.03158 2.73389 R10 2.91921 -0.00743 0.00000 -0.01934 -0.02001 2.89920 R11 2.11615 -0.01765 0.00000 -0.02478 -0.02478 2.09137 R12 2.74310 0.13896 0.00000 0.09927 0.10038 2.84348 R13 2.70231 0.04510 0.00000 0.02448 0.02448 2.72679 R14 2.87796 -0.01185 0.00000 -0.03272 -0.03390 2.84406 R15 2.56096 -0.02946 0.00000 -0.02795 -0.02795 2.53300 R16 2.56096 -0.02562 0.00000 -0.02431 -0.02431 2.53665 R17 2.02201 0.00419 0.00000 0.00525 0.00525 2.02726 R18 2.02201 0.00469 0.00000 0.00587 0.00587 2.02788 R19 2.02201 0.00455 0.00000 0.00570 0.00570 2.02771 R20 2.02201 0.00488 0.00000 0.00611 0.00611 2.02812 A1 1.91767 0.01850 0.00000 0.02857 0.02810 1.94577 A2 1.91065 0.01381 0.00000 0.04888 0.04689 1.95754 A3 1.92433 0.00579 0.00000 0.02130 0.01837 1.94269 A4 1.91765 0.01304 0.00000 0.01085 0.01059 1.92824 A5 1.88903 0.00263 0.00000 -0.00067 -0.00084 1.88819 A6 1.90361 -0.02161 0.00000 -0.01765 -0.01701 1.88659 A7 1.94601 -0.00684 0.00000 0.00874 0.00888 1.95489 A8 1.91767 0.00402 0.00000 -0.00305 -0.00352 1.91415 A9 1.88906 0.00813 0.00000 0.00104 0.00100 1.89006 A10 1.89918 0.01877 0.00000 0.02792 0.02744 1.92662 A11 1.92370 -0.00047 0.00000 -0.02291 -0.02364 1.90006 A12 1.87022 -0.02125 0.00000 -0.00045 0.00032 1.87054 A13 1.94602 -0.01841 0.00000 -0.00864 -0.00773 1.93829 A14 1.89915 0.00865 0.00000 0.01279 0.01218 1.91133 A15 1.92373 0.01282 0.00000 -0.00755 -0.00798 1.91575 A16 1.89915 0.03342 0.00000 0.04137 0.04067 1.93983 A17 1.92433 0.00350 0.00000 0.01627 0.01231 1.93664 A18 1.89492 0.00991 0.00000 0.05291 0.05103 1.94595 A19 1.98211 0.01949 0.00000 0.04100 0.04136 2.02347 A20 1.90988 -0.07775 0.00000 -0.08966 -0.08854 1.82135 A21 2.02895 0.00001 0.00000 -0.02177 -0.02211 2.00684 A22 1.90985 0.03751 0.00000 0.04251 0.03924 1.94909 A23 1.89918 0.01814 0.00000 0.01823 0.01726 1.91645 A24 2.19934 -0.01257 0.00000 -0.01424 -0.01386 2.18548 A25 2.18420 -0.00519 0.00000 -0.00338 -0.00300 2.18120 A26 1.91767 0.00818 0.00000 0.00977 0.00938 1.92705 A27 2.18132 -0.00693 0.00000 -0.00953 -0.00939 2.17193 A28 2.18420 -0.00125 0.00000 -0.00024 -0.00010 2.18410 A29 2.09836 0.00504 0.00000 0.01064 0.01064 2.10899 A30 2.09241 0.00407 0.00000 0.00859 0.00859 2.10101 A31 2.09241 -0.00912 0.00000 -0.01923 -0.01923 2.07318 A32 2.09836 0.00416 0.00000 0.00876 0.00876 2.10712 A33 2.09241 0.00453 0.00000 0.00955 0.00955 2.10196 A34 2.09241 -0.00868 0.00000 -0.01831 -0.01831 2.07410 D1 3.14105 -0.01592 0.00000 -0.03079 -0.03100 3.11005 D2 -1.01351 -0.01466 0.00000 -0.01382 -0.01397 -1.02748 D3 1.03806 -0.01540 0.00000 -0.02270 -0.02250 1.01556 D4 -1.02650 0.01174 0.00000 0.04477 0.04529 -0.98121 D5 1.10213 0.01301 0.00000 0.06174 0.06231 1.16444 D6 -3.12949 0.01227 0.00000 0.05285 0.05378 -3.07571 D7 0.03195 -0.00135 0.00000 -0.01169 -0.01198 0.01997 D8 2.10837 0.03323 0.00000 0.08778 0.08752 2.19589 D9 -2.07546 -0.03415 0.00000 -0.10451 -0.10469 -2.18015 D10 0.00096 0.00042 0.00000 -0.00504 -0.00519 -0.00423 D11 1.02994 -0.01977 0.00000 -0.03177 -0.03072 0.99921 D12 -1.14393 -0.00513 0.00000 0.00286 0.00209 -1.14184 D13 3.14107 -0.00611 0.00000 -0.01332 -0.01248 3.12859 D14 0.96720 0.00854 0.00000 0.02131 0.02034 0.98754 D15 -1.03094 -0.00002 0.00000 -0.01100 -0.01065 -1.04159 D16 3.07838 0.01462 0.00000 0.02363 0.02216 3.10054 D17 -1.03907 0.02312 0.00000 0.03597 0.03566 -1.00341 D18 2.10252 0.01183 0.00000 0.02094 0.02082 2.12334 D19 3.14114 0.01811 0.00000 0.03552 0.03531 -3.10673 D20 -0.00045 0.00681 0.00000 0.02049 0.02047 0.02002 D21 1.01248 0.01890 0.00000 0.02601 0.02594 1.03842 D22 -2.12911 0.00761 0.00000 0.01097 0.01111 -2.11801 D23 3.14108 0.01191 0.00000 0.00961 0.00944 -3.13266 D24 1.04633 -0.01769 0.00000 -0.06533 -0.06647 0.97986 D25 1.00212 0.02280 0.00000 0.01672 0.01661 1.01873 D26 -1.09264 -0.00680 0.00000 -0.05822 -0.05930 -1.15194 D27 -1.09136 0.02039 0.00000 0.03913 0.03906 -1.05231 D28 3.09707 -0.00920 0.00000 -0.03581 -0.03686 3.06021 D29 -1.03097 0.00875 0.00000 0.00805 0.00721 -1.02377 D30 3.14103 -0.00240 0.00000 -0.00591 -0.00632 3.13470 D31 1.02986 -0.00980 0.00000 -0.01120 -0.01119 1.01867 D32 1.09036 -0.02900 0.00000 -0.05253 -0.05232 1.03804 D33 -2.08262 -0.01598 0.00000 -0.03164 -0.03153 -2.11416 D34 3.14112 -0.01389 0.00000 -0.01310 -0.01291 3.12822 D35 -0.03186 -0.00086 0.00000 0.00778 0.00788 -0.02398 D36 -1.00310 -0.02291 0.00000 -0.02029 -0.01971 -1.02281 D37 2.10710 -0.00989 0.00000 0.00059 0.00108 2.10818 D38 0.00089 0.00749 0.00000 0.01538 0.01499 0.01589 D39 2.24261 -0.02188 0.00000 -0.04708 -0.04838 2.19423 D40 -0.03027 0.00114 0.00000 0.01182 0.01212 -0.01815 D41 3.11132 0.01246 0.00000 0.02689 0.02709 3.13841 D42 -3.14081 -0.01157 0.00000 -0.00859 -0.00836 3.13401 D43 0.00078 -0.00025 0.00000 0.00648 0.00660 0.00739 D44 -3.10525 -0.00896 0.00000 -0.01684 -0.01669 -3.12194 D45 0.03634 -0.00833 0.00000 -0.01451 -0.01435 0.02200 D46 0.00000 0.00647 0.00000 0.00764 0.00748 0.00748 D47 3.14159 0.00711 0.00000 0.00998 0.00982 -3.13177 D48 0.20665 0.00245 0.00000 -0.00632 -0.00646 0.20019 D49 -2.93494 0.00305 0.00000 -0.00408 -0.00423 -2.93917 D50 -2.93495 -0.01054 0.00000 -0.02361 -0.02346 -2.95841 D51 0.20665 -0.00994 0.00000 -0.02137 -0.02123 0.18541 Item Value Threshold Converged? Maximum Force 0.185148 0.000450 NO RMS Force 0.029011 0.000300 NO Maximum Displacement 0.151514 0.001800 NO RMS Displacement 0.036650 0.001200 NO Predicted change in Energy=-7.678689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051148 -0.615122 -0.017489 2 6 0 -1.529563 -0.713355 -0.033569 3 6 0 -2.307085 1.722086 -0.109660 4 6 0 -3.493973 0.763463 -0.044424 5 1 0 -3.517037 -1.204127 -0.833736 6 1 0 -4.200895 0.936006 -0.878262 7 1 0 -2.662404 2.781269 -0.120524 8 1 0 -1.203102 -1.791662 0.021077 9 8 0 -1.528531 1.422882 -1.291735 10 8 0 -1.367395 -0.615351 -2.622048 11 16 0 -0.985817 0.022579 -1.385291 12 6 0 -1.458920 1.479000 1.145437 13 6 0 -0.992208 0.048513 1.176286 14 6 0 -0.227323 -0.494089 2.136702 15 1 0 0.204065 -1.468276 2.011322 16 1 0 -0.038412 0.041387 3.047271 17 6 0 -1.164925 2.403226 2.070676 18 1 0 -0.548456 2.158050 2.914014 19 1 0 -1.545275 3.402755 1.980667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524838 0.000000 3 C 2.454520 2.557676 0.000000 4 C 1.448212 2.457645 1.527062 0.000000 5 H 1.109161 2.197994 3.248230 2.120131 0.000000 6 H 2.113965 3.251141 2.189792 1.106705 2.247179 7 H 3.420119 3.674682 1.117246 2.183768 4.137929 8 H 2.191120 1.127966 3.685417 3.432353 2.535783 9 O 2.845263 2.479212 1.446710 2.419417 3.326424 10 O 3.101411 2.595405 3.557909 3.614915 2.857565 11 S 2.557955 1.632303 2.502260 2.938993 2.866373 12 C 2.876271 2.490274 1.534191 2.463575 3.918181 13 C 2.470779 1.527397 2.486646 2.874042 3.461800 14 C 3.553756 2.540469 3.779284 4.124288 4.488861 15 H 3.929422 2.785130 4.580704 4.783538 4.691560 16 H 4.347452 3.504960 4.235309 4.692641 5.358578 17 C 4.126584 3.778079 2.553889 3.547807 5.194327 18 H 4.748438 4.230341 3.524975 4.401511 5.844856 19 H 4.733246 4.582550 2.788274 3.855422 5.747354 6 7 8 9 10 6 H 0.000000 7 H 2.519151 0.000000 8 H 4.151596 4.802220 0.000000 9 O 2.747642 2.121937 3.487502 0.000000 10 O 3.670997 4.412674 2.897725 2.439280 0.000000 11 S 3.380555 3.467124 2.305766 1.504705 1.442957 12 C 3.450888 2.178746 3.467976 2.438811 4.311452 13 C 3.912095 3.455319 2.182940 2.875353 3.874121 14 C 5.188879 4.663975 2.666779 4.137886 4.894912 15 H 5.790850 5.551580 2.458816 4.719202 4.966395 16 H 5.791064 4.942390 3.724839 4.791237 5.859921 17 C 4.479519 2.680806 4.668982 3.521234 5.583409 18 H 5.405096 3.750413 4.939420 4.380564 6.245830 19 H 4.616345 2.459517 5.562288 3.824761 6.112430 11 12 13 14 15 11 S 0.000000 12 C 2.957967 0.000000 13 C 2.561716 1.505013 0.000000 14 C 3.639601 2.528343 1.342336 0.000000 15 H 3.895568 3.493095 2.104519 1.072779 0.000000 16 H 4.532719 2.775166 2.100087 1.073107 1.846907 17 C 4.200389 1.340408 2.524765 3.045963 4.106845 18 H 4.820326 2.101885 2.768892 2.782299 3.812005 19 H 4.802943 2.099024 3.493402 4.116643 5.175720 16 17 18 19 16 H 0.000000 17 C 2.793036 0.000000 18 H 2.181322 1.073016 0.000000 19 H 3.834981 1.073233 1.847722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529200 0.030014 1.747877 2 6 0 0.368194 0.955589 0.546828 3 6 0 -0.335393 -1.437264 -0.019676 4 6 0 0.116436 -1.322288 1.434473 5 1 0 1.559547 0.052126 2.157918 6 1 0 0.920769 -2.045818 1.667603 7 1 0 -0.659488 -2.482445 -0.245056 8 1 0 0.662867 2.009881 0.818756 9 8 0 0.754346 -1.033748 -0.881428 10 8 0 2.696109 0.376255 -0.443782 11 16 0 1.272157 0.364169 -0.676889 12 6 0 -1.522103 -0.482197 -0.202183 13 6 0 -1.097474 0.925716 0.118032 14 6 0 -1.892554 2.005479 0.056185 15 1 0 -1.484217 2.994320 0.135611 16 1 0 -2.951983 1.892684 -0.072059 17 6 0 -2.750398 -0.842630 -0.599766 18 1 0 -3.524625 -0.109641 -0.720861 19 1 0 -2.976468 -1.872377 -0.800618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7424572 0.9998763 0.8757049 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 354.0854805538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.004066 0.009555 0.005986 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.919695001513E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0027 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 -0.001206033 0.088702611 -0.048790839 2 6 -0.053797590 -0.067131843 0.117995688 3 6 -0.039313960 0.022204097 0.052279457 4 6 0.055184692 -0.074311438 -0.054269314 5 1 -0.009849924 -0.016904947 0.029007148 6 1 -0.016794931 0.008227369 0.027717943 7 1 0.006324505 -0.002238631 -0.011337091 8 1 -0.001568183 -0.000603246 0.001213246 9 8 -0.043346371 0.094953423 0.021779276 10 8 -0.015047110 -0.016964667 -0.013304334 11 16 0.119024701 -0.031296282 -0.108639413 12 6 0.008803422 -0.013507390 -0.003191980 13 6 -0.000283179 0.011379930 0.003284557 14 6 -0.012222310 0.006713243 -0.017731393 15 1 0.000586199 -0.004326358 0.007054834 16 1 0.007184393 -0.001242418 0.003688175 17 6 -0.006650831 -0.013694464 -0.016992599 18 1 0.000863200 0.004478321 0.005705727 19 1 0.002109311 0.005562690 0.004530912 ------------------------------------------------------------------- Cartesian Forces: Max 0.119024701 RMS 0.039972090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112932962 RMS 0.018765462 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-02 DEPred=-7.68D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1441D+00 Trust test= 1.06D+00 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94703. Iteration 1 RMS(Cart)= 0.05974713 RMS(Int)= 0.01552342 Iteration 2 RMS(Cart)= 0.01847375 RMS(Int)= 0.00446749 Iteration 3 RMS(Cart)= 0.00017021 RMS(Int)= 0.00446514 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00446514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88153 -0.00457 -0.00513 0.00000 -0.00516 2.87637 R2 2.73672 -0.05046 -0.27498 0.00000 -0.27437 2.46236 R3 2.09601 -0.00823 -0.03922 0.00000 -0.03922 2.05679 R4 2.13155 0.00018 0.02559 0.00000 0.02559 2.15714 R5 3.08460 0.11293 0.32985 0.00000 0.33468 3.41929 R6 2.88636 -0.00205 0.00433 0.00000 0.00321 2.88957 R7 2.88573 -0.00611 -0.06520 0.00000 -0.06465 2.82108 R8 2.11129 -0.00402 -0.01388 0.00000 -0.01388 2.09741 R9 2.73389 0.00647 0.06148 0.00000 0.06021 2.79410 R10 2.89920 -0.00315 -0.03896 0.00000 -0.04256 2.85664 R11 2.09137 -0.00887 -0.04825 0.00000 -0.04825 2.04312 R12 2.84348 0.09949 0.19544 0.00000 0.20054 3.04402 R13 2.72679 0.02288 0.04767 0.00000 0.04767 2.77446 R14 2.84406 -0.00617 -0.06600 0.00000 -0.07248 2.77159 R15 2.53300 -0.00799 -0.05442 0.00000 -0.05442 2.47858 R16 2.53665 -0.00800 -0.04733 0.00000 -0.04733 2.48932 R17 2.02726 0.00334 0.01022 0.00000 0.01022 2.03748 R18 2.02788 0.00377 0.01143 0.00000 0.01143 2.03931 R19 2.02771 0.00396 0.01110 0.00000 0.01110 2.03880 R20 2.02812 0.00405 0.01189 0.00000 0.01189 2.04001 A1 1.94577 0.01413 0.05472 0.00000 0.05186 1.99763 A2 1.95754 0.00814 0.09129 0.00000 0.07975 2.03728 A3 1.94269 0.00553 0.03576 0.00000 0.01983 1.96252 A4 1.92824 0.00800 0.02062 0.00000 0.01930 1.94754 A5 1.88819 -0.00103 -0.00163 0.00000 -0.00316 1.88503 A6 1.88659 -0.00910 -0.03312 0.00000 -0.02930 1.85729 A7 1.95489 -0.00282 0.01729 0.00000 0.01818 1.97307 A8 1.91415 0.00158 -0.00686 0.00000 -0.00940 1.90474 A9 1.89006 0.00298 0.00194 0.00000 0.00179 1.89185 A10 1.92662 0.01297 0.05343 0.00000 0.05063 1.97725 A11 1.90006 -0.00291 -0.04603 0.00000 -0.04965 1.85041 A12 1.87054 -0.01018 0.00062 0.00000 0.00482 1.87536 A13 1.93829 -0.01249 -0.01506 0.00000 -0.01002 1.92826 A14 1.91133 0.00600 0.02372 0.00000 0.02014 1.93147 A15 1.91575 0.00674 -0.01553 0.00000 -0.01821 1.89754 A16 1.93983 0.01912 0.07919 0.00000 0.07506 2.01488 A17 1.93664 0.00473 0.02397 0.00000 0.00270 1.93934 A18 1.94595 0.00697 0.09936 0.00000 0.08850 2.03444 A19 2.02347 0.01075 0.08052 0.00000 0.08157 2.10504 A20 1.82135 -0.04634 -0.17238 0.00000 -0.16472 1.65663 A21 2.00684 -0.00556 -0.04305 0.00000 -0.04357 1.96328 A22 1.94909 0.02025 0.07640 0.00000 0.05730 2.00639 A23 1.91645 0.00998 0.03361 0.00000 0.02842 1.94486 A24 2.18548 -0.00853 -0.02698 0.00000 -0.02501 2.16048 A25 2.18120 -0.00137 -0.00584 0.00000 -0.00376 2.17744 A26 1.92705 0.00582 0.01827 0.00000 0.01568 1.94274 A27 2.17193 -0.00578 -0.01828 0.00000 -0.01726 2.15467 A28 2.18410 -0.00015 -0.00019 0.00000 0.00081 2.18492 A29 2.10899 0.00436 0.02071 0.00000 0.02071 2.12970 A30 2.10101 0.00408 0.01673 0.00000 0.01673 2.11774 A31 2.07318 -0.00844 -0.03745 0.00000 -0.03745 2.03573 A32 2.10712 0.00395 0.01706 0.00000 0.01706 2.12418 A33 2.10196 0.00434 0.01859 0.00000 0.01858 2.12054 A34 2.07410 -0.00830 -0.03566 0.00000 -0.03566 2.03844 D1 3.11005 -0.01077 -0.06035 0.00000 -0.06153 3.04852 D2 -1.02748 -0.00988 -0.02721 0.00000 -0.02830 -1.05578 D3 1.01556 -0.01179 -0.04381 0.00000 -0.04309 0.97247 D4 -0.98121 0.01395 0.08817 0.00000 0.09078 -0.89043 D5 1.16444 0.01484 0.12132 0.00000 0.12402 1.28846 D6 -3.07571 0.01292 0.10471 0.00000 0.10922 -2.96648 D7 0.01997 -0.00035 -0.02332 0.00000 -0.02463 -0.00466 D8 2.19589 0.02620 0.17040 0.00000 0.16636 2.36225 D9 -2.18015 -0.02623 -0.20383 0.00000 -0.20262 -2.38277 D10 -0.00423 0.00032 -0.01011 0.00000 -0.01163 -0.01586 D11 0.99921 -0.01178 -0.05982 0.00000 -0.05391 0.94531 D12 -1.14184 -0.00062 0.00407 0.00000 -0.00031 -1.14215 D13 3.12859 -0.00425 -0.02429 0.00000 -0.01970 3.10890 D14 0.98754 0.00691 0.03960 0.00000 0.03390 1.02144 D15 -1.04159 -0.00207 -0.02074 0.00000 -0.01870 -1.06028 D16 3.10054 0.00909 0.04315 0.00000 0.03490 3.13544 D17 -1.00341 0.01685 0.06943 0.00000 0.06785 -0.93556 D18 2.12334 0.00933 0.04054 0.00000 0.04005 2.16340 D19 -3.10673 0.01172 0.06875 0.00000 0.06733 -3.03940 D20 0.02002 0.00420 0.03986 0.00000 0.03953 0.05955 D21 1.03842 0.01233 0.05052 0.00000 0.04969 1.08811 D22 -2.11801 0.00481 0.02162 0.00000 0.02189 -2.09612 D23 -3.13266 0.00676 0.01838 0.00000 0.01773 -3.11493 D24 0.97986 -0.01873 -0.12942 0.00000 -0.13555 0.84431 D25 1.01873 0.01592 0.03234 0.00000 0.03197 1.05070 D26 -1.15194 -0.00957 -0.11546 0.00000 -0.12131 -1.27325 D27 -1.05231 0.01517 0.07604 0.00000 0.07628 -0.97603 D28 3.06021 -0.01031 -0.07176 0.00000 -0.07700 2.98321 D29 -1.02377 0.00341 0.01403 0.00000 0.00996 -1.01381 D30 3.13470 -0.00285 -0.01231 0.00000 -0.01410 3.12060 D31 1.01867 -0.00671 -0.02179 0.00000 -0.02081 0.99786 D32 1.03804 -0.02107 -0.10187 0.00000 -0.10066 0.93738 D33 -2.11416 -0.01232 -0.06139 0.00000 -0.06085 -2.17500 D34 3.12822 -0.00813 -0.02513 0.00000 -0.02386 3.10436 D35 -0.02398 0.00062 0.01535 0.00000 0.01595 -0.00803 D36 -1.02281 -0.01542 -0.03838 0.00000 -0.03524 -1.05805 D37 2.10818 -0.00667 0.00210 0.00000 0.00457 2.11275 D38 0.01589 0.00574 0.02920 0.00000 0.02658 0.04246 D39 2.19423 -0.01985 -0.09419 0.00000 -0.09905 2.09518 D40 -0.01815 0.00083 0.02360 0.00000 0.02488 0.00673 D41 3.13841 0.00847 0.05274 0.00000 0.05344 -3.09134 D42 3.13401 -0.00784 -0.01628 0.00000 -0.01524 3.11877 D43 0.00739 -0.00020 0.01285 0.00000 0.01333 0.02071 D44 -3.12194 -0.00599 -0.03249 0.00000 -0.03159 3.12966 D45 0.02200 -0.00577 -0.02793 0.00000 -0.02704 -0.00504 D46 0.00748 0.00411 0.01457 0.00000 0.01368 0.02116 D47 -3.13177 0.00433 0.01913 0.00000 0.01823 -3.11354 D48 0.20019 0.00062 -0.01257 0.00000 -0.01333 0.18686 D49 -2.93917 0.00096 -0.00823 0.00000 -0.00898 -2.94815 D50 -2.95841 -0.00796 -0.04569 0.00000 -0.04493 -3.00334 D51 0.18541 -0.00762 -0.04134 0.00000 -0.04059 0.14483 Item Value Threshold Converged? Maximum Force 0.112933 0.000450 NO RMS Force 0.018765 0.000300 NO Maximum Displacement 0.292982 0.001800 NO RMS Displacement 0.070480 0.001200 NO Predicted change in Energy=-6.501298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030431 -0.524732 -0.041027 2 6 0 -1.520271 -0.714865 -0.032122 3 6 0 -2.320648 1.732087 -0.071081 4 6 0 -3.417376 0.719300 -0.063950 5 1 0 -3.598399 -1.149291 -0.728022 6 1 0 -4.215512 0.865856 -0.778400 7 1 0 -2.689860 2.778751 -0.063544 8 1 0 -1.236083 -1.814042 0.086586 9 8 0 -1.531668 1.470592 -1.293909 10 8 0 -1.299730 -0.664695 -2.754348 11 16 0 -0.853868 0.030236 -1.540330 12 6 0 -1.449217 1.465099 1.134932 13 6 0 -0.992794 0.071667 1.168408 14 6 0 -0.265841 -0.466171 2.126280 15 1 0 0.147178 -1.458532 2.041862 16 1 0 -0.059453 0.067603 3.041196 17 6 0 -1.172241 2.364829 2.048215 18 1 0 -0.554420 2.134436 2.902157 19 1 0 -1.557772 3.371107 1.983811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522108 0.000000 3 C 2.365993 2.574819 0.000000 4 C 1.303022 2.378413 1.492849 0.000000 5 H 1.088405 2.234193 3.219714 1.991330 0.000000 6 H 1.970246 3.212465 2.200264 1.081174 2.108123 7 H 3.321068 3.684329 1.109901 2.184174 4.086133 8 H 2.213209 1.141510 3.711627 3.346420 2.585734 9 O 2.792368 2.523581 1.478573 2.373422 3.384582 10 O 3.221339 2.731606 3.739888 3.692981 3.102371 11 S 2.700616 1.809409 2.684480 3.037446 3.095735 12 C 2.800454 2.473723 1.511669 2.422227 3.863240 13 C 2.443438 1.529097 2.461000 2.795842 3.446210 14 C 3.513347 2.508813 3.725985 4.016793 4.440680 15 H 3.912494 2.763121 4.553542 4.677974 4.668751 16 H 4.321766 3.491636 4.191631 4.619771 5.311494 17 C 4.020866 3.732753 2.492111 3.494229 5.093406 18 H 4.675910 4.202544 3.481607 4.358546 5.764276 19 H 4.631010 4.556375 2.736959 3.831909 5.652627 6 7 8 9 10 6 H 0.000000 7 H 2.549078 0.000000 8 H 4.099641 4.819726 0.000000 9 O 2.799013 2.136934 3.575187 0.000000 10 O 3.840409 4.585870 3.065283 2.597331 0.000000 11 S 3.546751 3.620234 2.488836 1.610826 1.468183 12 C 3.416478 2.168230 3.449235 2.430247 4.436764 13 C 3.847948 3.424330 2.187562 2.882773 4.003056 14 C 5.080488 4.604423 2.630300 4.129293 4.992882 15 H 5.691197 5.516891 2.421343 4.746120 5.072214 16 H 5.700819 4.889659 3.695235 4.788416 5.971840 17 C 4.415673 2.633254 4.616820 3.478310 5.679690 18 H 5.344098 3.710880 4.897202 4.359205 6.355051 19 H 4.579265 2.413332 5.530707 3.788942 6.229320 11 12 13 14 15 11 S 0.000000 12 C 3.093590 0.000000 13 C 2.712615 1.466661 0.000000 14 C 3.746495 2.472438 1.317289 0.000000 15 H 4.006323 3.452334 2.098563 1.078189 0.000000 16 H 4.650040 2.741947 2.092481 1.079158 1.835879 17 C 4.292941 1.311608 2.462692 2.973586 4.044625 18 H 4.924735 2.090875 2.730032 2.729179 3.760554 19 H 4.906778 2.089317 3.445342 4.051430 5.122073 16 17 18 19 16 H 0.000000 17 C 2.738896 0.000000 18 H 2.129818 1.078888 0.000000 19 H 3.778380 1.079526 1.838322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397237 -0.099110 1.739421 2 6 0 0.328627 0.932840 0.622646 3 6 0 -0.440008 -1.438483 -0.022120 4 6 0 0.007668 -1.293781 1.394653 5 1 0 1.307359 -0.114870 2.336124 6 1 0 0.687816 -2.047627 1.766209 7 1 0 -0.789022 -2.462602 -0.269606 8 1 0 0.586133 1.978649 1.000823 9 8 0 0.723989 -1.072658 -0.857262 10 8 0 2.824675 0.360164 -0.327858 11 16 0 1.409492 0.378394 -0.718354 12 6 0 -1.540750 -0.428907 -0.255068 13 6 0 -1.113606 0.924581 0.114675 14 6 0 -1.874619 1.998958 0.071971 15 1 0 -1.477164 2.987930 0.234623 16 1 0 -2.933725 1.929153 -0.122971 17 6 0 -2.734859 -0.741122 -0.698850 18 1 0 -3.499581 0.006192 -0.842799 19 1 0 -3.001151 -1.761032 -0.931763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7440821 0.9574839 0.8516708 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5916877102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.012735 0.018467 0.011888 Ang= -2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.293378617007E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0008 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 0.049651228 -0.056405067 -0.040014307 2 6 -0.015178566 -0.039480339 0.048387680 3 6 -0.007594934 0.012354018 0.013612672 4 6 -0.010206053 0.054742789 -0.038536929 5 1 -0.006270872 -0.028527205 0.018602247 6 1 -0.026247164 0.020630957 0.014137780 7 1 0.005207857 0.000191574 -0.013630706 8 1 -0.003642553 0.013466718 -0.006049808 9 8 -0.020740887 0.043568354 0.014358732 10 8 -0.004044020 0.003396026 0.014922636 11 16 0.025123043 -0.019176206 -0.023115214 12 6 -0.001750179 -0.014794964 -0.018169767 13 6 -0.009158088 -0.004746109 -0.030681984 14 6 0.011643698 -0.010488333 0.012360574 15 1 -0.000144569 -0.002456632 0.005886771 16 1 0.006147988 -0.001852572 0.002213283 17 6 0.004011871 0.021215447 0.017266827 18 1 0.000679065 0.004428902 0.004305545 19 1 0.002513135 0.003932642 0.004143970 ------------------------------------------------------------------- Cartesian Forces: Max 0.056405067 RMS 0.021587482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089642089 RMS 0.013415826 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00653 0.00925 0.01307 0.01509 Eigenvalues --- 0.01967 0.02680 0.02681 0.02682 0.02682 Eigenvalues --- 0.03643 0.05204 0.05790 0.06426 0.07177 Eigenvalues --- 0.08193 0.08807 0.10231 0.10778 0.11848 Eigenvalues --- 0.12423 0.13499 0.14855 0.15872 0.16000 Eigenvalues --- 0.16000 0.16000 0.19394 0.21018 0.24853 Eigenvalues --- 0.24967 0.26357 0.26792 0.27719 0.28568 Eigenvalues --- 0.29375 0.31131 0.31431 0.31489 0.31580 Eigenvalues --- 0.33291 0.37230 0.37230 0.37230 0.37421 Eigenvalues --- 0.38328 0.42921 0.53930 0.58368 0.79772 Eigenvalues --- 1.05395 RFO step: Lambda=-6.09675895D-02 EMin= 5.05451262D-03 Quartic linear search produced a step of -0.02712. Iteration 1 RMS(Cart)= 0.05842042 RMS(Int)= 0.00479658 Iteration 2 RMS(Cart)= 0.00378887 RMS(Int)= 0.00203220 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00203200 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00203200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87637 -0.01283 0.00014 -0.03595 -0.03473 2.84164 R2 2.46236 0.08964 0.00744 0.15606 0.16577 2.62813 R3 2.05679 0.00790 0.00106 0.01031 0.01137 2.06816 R4 2.15714 -0.01450 -0.00069 -0.03009 -0.03078 2.12636 R5 3.41929 0.01474 -0.00908 0.08930 0.08001 3.49929 R6 2.88957 -0.00516 -0.00009 -0.01829 -0.01880 2.87078 R7 2.82108 0.01047 0.00175 0.01537 0.01795 2.83903 R8 2.09741 -0.00164 0.00038 -0.00688 -0.00650 2.09090 R9 2.79410 -0.01245 -0.00163 -0.01591 -0.01822 2.77588 R10 2.85664 0.01504 0.00115 0.02782 0.02875 2.88539 R11 2.04312 0.01283 0.00131 0.02023 0.02154 2.06466 R12 3.04402 0.04110 -0.00544 0.07934 0.07245 3.11647 R13 2.77446 -0.01272 -0.00129 -0.00070 -0.00200 2.77247 R14 2.77159 0.02536 0.00197 0.03697 0.03810 2.80968 R15 2.47858 0.03972 0.00148 0.04808 0.04956 2.52814 R16 2.48932 0.03066 0.00128 0.03603 0.03731 2.52663 R17 2.03748 0.00174 -0.00028 0.00576 0.00548 2.04296 R18 2.03931 0.00214 -0.00031 0.00682 0.00651 2.04582 R19 2.03880 0.00285 -0.00030 0.00825 0.00795 2.04675 R20 2.04001 0.00252 -0.00032 0.00772 0.00740 2.04741 A1 1.99763 -0.00176 -0.00141 0.00903 0.00638 2.00401 A2 2.03728 0.00042 -0.00216 0.04522 0.03259 2.06987 A3 1.96252 0.01357 -0.00054 0.10394 0.09503 2.05756 A4 1.94754 -0.00351 -0.00052 0.00593 0.00480 1.95234 A5 1.88503 -0.00814 0.00009 -0.05053 -0.04919 1.83584 A6 1.85729 0.01499 0.00079 0.05165 0.05133 1.90863 A7 1.97307 0.00809 -0.00049 0.03298 0.03189 2.00496 A8 1.90474 0.00127 0.00026 0.00543 0.00518 1.90993 A9 1.89185 -0.01257 -0.00005 -0.04586 -0.04477 1.84707 A10 1.97725 0.00065 -0.00137 0.03220 0.02915 2.00640 A11 1.85041 -0.00092 0.00135 -0.03595 -0.03384 1.81657 A12 1.87536 0.00582 -0.00013 0.03590 0.03445 1.90980 A13 1.92826 -0.00475 0.00027 -0.02977 -0.02961 1.89865 A14 1.93147 0.00509 -0.00055 0.02607 0.02349 1.95496 A15 1.89754 -0.00624 0.00049 -0.03187 -0.03014 1.86740 A16 2.01488 -0.00958 -0.00204 -0.00588 -0.00910 2.00578 A17 1.93934 0.01901 -0.00007 0.11189 0.10346 2.04280 A18 2.03444 0.00058 -0.00240 0.05481 0.04278 2.07722 A19 2.10504 -0.00466 -0.00221 0.00236 -0.00057 2.10447 A20 1.65663 0.00952 0.00447 0.01542 0.01924 1.67587 A21 1.96328 -0.01336 0.00118 -0.06570 -0.06437 1.89891 A22 2.00639 0.00066 -0.00155 -0.00032 -0.00126 2.00513 A23 1.94486 0.00480 -0.00077 0.02187 0.02085 1.96572 A24 2.16048 -0.00613 0.00068 -0.02445 -0.02364 2.13684 A25 2.17744 0.00134 0.00010 0.00243 0.00265 2.18009 A26 1.94274 0.00660 -0.00043 0.02121 0.02035 1.96308 A27 2.15467 -0.00725 0.00047 -0.02358 -0.02287 2.13180 A28 2.18492 0.00066 -0.00002 0.00244 0.00261 2.18753 A29 2.12970 0.00316 -0.00056 0.01713 0.01657 2.14627 A30 2.11774 0.00397 -0.00045 0.01972 0.01926 2.13700 A31 2.03573 -0.00713 0.00102 -0.03685 -0.03583 1.99990 A32 2.12418 0.00365 -0.00046 0.01845 0.01798 2.14216 A33 2.12054 0.00391 -0.00050 0.01985 0.01934 2.13989 A34 2.03844 -0.00756 0.00097 -0.03827 -0.03731 2.00114 D1 3.04852 -0.00208 0.00167 -0.01109 -0.00916 3.03936 D2 -1.05578 0.00005 0.00077 -0.00109 -0.00031 -1.05609 D3 0.97247 -0.01089 0.00117 -0.05274 -0.05176 0.92070 D4 -0.89043 0.01794 -0.00246 0.21539 0.21300 -0.67744 D5 1.28846 0.02008 -0.00336 0.22539 0.22185 1.51030 D6 -2.96648 0.00914 -0.00296 0.17374 0.17039 -2.79609 D7 -0.00466 0.00335 0.00067 -0.00022 0.00026 -0.00439 D8 2.36225 0.01470 -0.00451 0.19712 0.19728 2.55953 D9 -2.38277 -0.01020 0.00550 -0.19256 -0.19228 -2.57505 D10 -0.01586 0.00115 0.00032 0.00478 0.00474 -0.01113 D11 0.94531 0.00836 0.00146 0.01474 0.01755 0.96286 D12 -1.14215 0.00707 0.00001 0.02896 0.03027 -1.11188 D13 3.10890 0.00340 0.00053 0.00772 0.00849 3.11739 D14 1.02144 0.00211 -0.00092 0.02194 0.02121 1.04265 D15 -1.06028 0.00145 0.00051 0.00387 0.00350 -1.05679 D16 3.13544 0.00016 -0.00095 0.01809 0.01622 -3.13152 D17 -0.93556 0.00334 -0.00184 0.03742 0.03637 -0.89919 D18 2.16340 0.00347 -0.00109 0.03948 0.03892 2.20232 D19 -3.03940 -0.00182 -0.00183 -0.00240 -0.00390 -3.04330 D20 0.05955 -0.00169 -0.00107 -0.00034 -0.00135 0.05820 D21 1.08811 -0.00458 -0.00135 -0.01723 -0.01783 1.07028 D22 -2.09612 -0.00445 -0.00059 -0.01517 -0.01528 -2.11140 D23 -3.11493 0.00112 -0.00048 -0.00667 -0.00781 -3.12274 D24 0.84431 -0.01878 0.00368 -0.23859 -0.23569 0.60862 D25 1.05070 0.00725 -0.00087 0.03545 0.03494 1.08564 D26 -1.27325 -0.01264 0.00329 -0.19647 -0.19293 -1.46618 D27 -0.97603 0.01212 -0.00207 0.07274 0.07065 -0.90538 D28 2.98321 -0.00777 0.00209 -0.15918 -0.15722 2.82599 D29 -1.01381 -0.00764 -0.00027 -0.02343 -0.02415 -1.03796 D30 3.12060 -0.00506 0.00038 -0.02242 -0.02235 3.09825 D31 0.99786 -0.00434 0.00056 -0.01538 -0.01480 0.98307 D32 0.93738 -0.00470 0.00273 -0.05752 -0.05547 0.88191 D33 -2.17500 -0.00507 0.00165 -0.05223 -0.05087 -2.22588 D34 3.10436 0.00323 0.00065 0.02312 0.02366 3.12802 D35 -0.00803 0.00286 -0.00043 0.02841 0.02826 0.02023 D36 -1.05805 -0.00352 0.00096 -0.01812 -0.01797 -1.07602 D37 2.11275 -0.00388 -0.00012 -0.01283 -0.01337 2.09938 D38 0.04246 0.00078 -0.00072 0.00638 0.00562 0.04808 D39 2.09518 -0.00898 0.00269 -0.06079 -0.05808 2.03709 D40 0.00673 -0.00258 -0.00067 0.00310 0.00280 0.00952 D41 -3.09134 -0.00248 -0.00145 0.00175 0.00087 -3.09046 D42 3.11877 -0.00236 0.00041 -0.00279 -0.00245 3.11632 D43 0.02071 -0.00226 -0.00036 -0.00414 -0.00438 0.01633 D44 3.12966 -0.00015 0.00086 -0.00851 -0.00786 3.12179 D45 -0.00504 -0.00065 0.00073 -0.01275 -0.01223 -0.01727 D46 0.02116 -0.00060 -0.00037 -0.00274 -0.00290 0.01826 D47 -3.11354 -0.00109 -0.00049 -0.00698 -0.00727 -3.12081 D48 0.18686 -0.00312 0.00036 -0.03792 -0.03740 0.14946 D49 -2.94815 -0.00316 0.00024 -0.03748 -0.03708 -2.98523 D50 -3.00334 -0.00287 0.00122 -0.03525 -0.03420 -3.03754 D51 0.14483 -0.00291 0.00110 -0.03482 -0.03388 0.11095 Item Value Threshold Converged? Maximum Force 0.089642 0.000450 NO RMS Force 0.013416 0.000300 NO Maximum Displacement 0.318522 0.001800 NO RMS Displacement 0.058308 0.001200 NO Predicted change in Energy=-4.477817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006664 -0.576657 -0.124346 2 6 0 -1.516884 -0.751542 -0.018611 3 6 0 -2.343819 1.770802 -0.077254 4 6 0 -3.438408 0.744943 -0.158109 5 1 0 -3.582428 -1.317846 -0.687280 6 1 0 -4.325483 0.962587 -0.757647 7 1 0 -2.687955 2.822352 -0.085204 8 1 0 -1.229998 -1.831809 0.111164 9 8 0 -1.536905 1.528061 -1.280469 10 8 0 -1.299461 -0.660739 -2.716177 11 16 0 -0.824426 0.062012 -1.531090 12 6 0 -1.453142 1.469252 1.125717 13 6 0 -0.997705 0.054315 1.159889 14 6 0 -0.256511 -0.496348 2.126874 15 1 0 0.132214 -1.503465 2.068915 16 1 0 -0.002825 0.032713 3.036687 17 6 0 -1.165555 2.388760 2.053940 18 1 0 -0.549029 2.175368 2.918495 19 1 0 -1.533422 3.406474 2.001221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503732 0.000000 3 C 2.439702 2.655085 0.000000 4 C 1.390744 2.439504 1.502348 0.000000 5 H 1.094422 2.243723 3.383198 2.134446 0.000000 6 H 2.123588 3.372334 2.245693 1.092574 2.399470 7 H 3.414143 3.761457 1.106459 2.210006 4.278296 8 H 2.188016 1.125221 3.775567 3.404296 2.536848 9 O 2.815431 2.605624 1.468931 2.342793 3.554606 10 O 3.104707 2.707837 3.737244 3.618667 3.124125 11 S 2.673761 1.851746 2.709642 3.030574 3.197281 12 C 2.856892 2.499095 1.526885 2.472673 3.948257 13 C 2.466435 1.519150 2.507763 2.858517 3.460586 14 C 3.554965 2.501353 3.788799 4.109308 4.433513 15 H 3.939787 2.764539 4.632235 4.771196 4.629215 16 H 4.403012 3.498897 4.265892 4.745231 5.339054 17 C 4.114403 3.778941 2.512402 3.572276 5.205237 18 H 4.782519 4.257950 3.515601 4.456469 5.865634 19 H 4.749086 4.622672 2.766266 3.921151 5.809102 6 7 8 9 10 6 H 0.000000 7 H 2.567567 0.000000 8 H 4.259755 4.881129 0.000000 9 O 2.892969 2.104463 3.649598 0.000000 10 O 3.953206 4.580596 3.061061 2.628400 0.000000 11 S 3.696843 3.630813 2.539301 1.649163 1.467126 12 C 3.471903 2.195899 3.460652 2.408361 4.395524 13 C 3.946645 3.474080 2.170541 2.901380 3.953005 14 C 5.196680 4.671079 2.606572 4.165047 4.956805 15 H 5.825970 5.595201 2.407534 4.816065 5.065273 16 H 5.826406 4.973752 3.679821 4.819470 5.937810 17 C 4.463646 2.661135 4.646690 3.463666 5.663161 18 H 5.407999 3.743768 4.939868 4.361903 6.352651 19 H 4.623802 2.455059 5.577096 3.781261 6.233042 11 12 13 14 15 11 S 0.000000 12 C 3.071520 0.000000 13 C 2.696563 1.486821 0.000000 14 C 3.743660 2.509546 1.337033 0.000000 15 H 4.040534 3.498574 2.128315 1.081088 0.000000 16 H 4.641171 2.796224 2.124293 1.082600 1.820621 17 C 4.287489 1.337833 2.505421 3.025810 4.102907 18 H 4.933652 2.128396 2.791571 2.801838 3.836625 19 H 4.915824 2.127389 3.497400 4.108322 5.185213 16 17 18 19 16 H 0.000000 17 C 2.805118 0.000000 18 H 2.214335 1.083095 0.000000 19 H 3.846710 1.083443 1.823744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511827 -0.008595 1.727943 2 6 0 0.333791 0.990625 0.618406 3 6 0 -0.444417 -1.479292 0.032421 4 6 0 0.106748 -1.302624 1.418804 5 1 0 1.357238 0.113500 2.412144 6 1 0 0.669315 -2.121308 1.873767 7 1 0 -0.784205 -2.504524 -0.207777 8 1 0 0.576491 2.036898 0.953866 9 8 0 0.681602 -1.136124 -0.846257 10 8 0 2.781675 0.366739 -0.356792 11 16 0 1.375653 0.358216 -0.775705 12 6 0 -1.536591 -0.441559 -0.215858 13 6 0 -1.100418 0.939558 0.120156 14 6 0 -1.869296 2.031308 0.052583 15 1 0 -1.488741 3.029964 0.215721 16 1 0 -2.928721 1.982951 -0.164909 17 6 0 -2.757534 -0.774667 -0.649603 18 1 0 -3.541397 -0.044710 -0.810278 19 1 0 -3.041290 -1.797659 -0.865979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6790712 0.9620586 0.8462477 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 350.4450269246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.014605 -0.010798 -0.001228 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700695079286E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 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 0.003400325 0.047551615 -0.033267336 2 6 -0.013778645 -0.014749856 0.029368441 3 6 -0.004438740 -0.011587695 0.011571094 4 6 0.018816395 -0.043446159 -0.026959978 5 1 -0.000816446 -0.007120131 0.018555463 6 1 -0.005344185 0.006568189 0.018124667 7 1 0.003287312 -0.000748491 -0.008979631 8 1 -0.000892829 0.007582153 -0.007709577 9 8 -0.007512287 0.024549725 0.005524919 10 8 -0.001049248 0.005321944 0.011178653 11 16 0.009375029 -0.012663910 -0.010676072 12 6 0.000607630 -0.001125229 0.004606970 13 6 -0.001340258 0.000840711 -0.006507545 14 6 -0.001070969 0.002399617 -0.002384904 15 1 -0.001850666 0.000126781 0.002920236 16 1 0.003204584 -0.001074708 -0.001450720 17 6 -0.001498689 -0.003559468 -0.004917428 18 1 -0.000821683 0.001829392 -0.000310855 19 1 0.001723370 -0.000694480 0.001313604 ------------------------------------------------------------------- Cartesian Forces: Max 0.047551615 RMS 0.013424090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032650158 RMS 0.005427237 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.63D-02 DEPred=-4.48D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 8.4853D-01 2.0018D+00 Trust test= 8.12D-01 RLast= 6.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00621 0.00914 0.01216 0.01334 Eigenvalues --- 0.01585 0.02670 0.02681 0.02681 0.02683 Eigenvalues --- 0.03681 0.04784 0.05519 0.06649 0.07609 Eigenvalues --- 0.07910 0.08633 0.10888 0.11852 0.12181 Eigenvalues --- 0.12675 0.14073 0.14726 0.15825 0.16000 Eigenvalues --- 0.16000 0.16000 0.18884 0.21079 0.24819 Eigenvalues --- 0.24964 0.26399 0.26561 0.27709 0.28146 Eigenvalues --- 0.29403 0.30952 0.31328 0.31482 0.31580 Eigenvalues --- 0.33363 0.37230 0.37230 0.37230 0.37374 Eigenvalues --- 0.38153 0.48730 0.53921 0.67175 0.78105 Eigenvalues --- 1.04719 RFO step: Lambda=-3.21198732D-02 EMin= 5.01199234D-03 Quartic linear search produced a step of 0.35554. Iteration 1 RMS(Cart)= 0.03932169 RMS(Int)= 0.02350207 Iteration 2 RMS(Cart)= 0.01636794 RMS(Int)= 0.00474037 Iteration 3 RMS(Cart)= 0.00059166 RMS(Int)= 0.00469621 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00469621 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00469621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84164 -0.00861 -0.01235 -0.02845 -0.03847 2.80317 R2 2.62813 -0.03265 0.05894 -0.14742 -0.08410 2.54403 R3 2.06816 -0.00429 0.00404 -0.01531 -0.01126 2.05689 R4 2.12636 -0.00840 -0.01094 -0.02052 -0.03146 2.09490 R5 3.49929 0.00284 0.02845 0.00064 0.02823 3.52752 R6 2.87078 -0.00737 -0.00668 -0.01763 -0.02481 2.84597 R7 2.83903 0.00016 0.00638 -0.01014 -0.00228 2.83675 R8 2.09090 -0.00167 -0.00231 -0.00386 -0.00618 2.08473 R9 2.77588 -0.00880 -0.00648 -0.01866 -0.02586 2.75002 R10 2.88539 -0.00187 0.01022 -0.01043 -0.00107 2.88432 R11 2.06466 -0.00430 0.00766 -0.01734 -0.00968 2.05498 R12 3.11647 0.01147 0.02576 0.00573 0.02893 3.14539 R13 2.77247 -0.01131 -0.00071 -0.00995 -0.01066 2.76180 R14 2.80968 -0.00729 0.01355 -0.02615 -0.01437 2.79531 R15 2.52814 -0.00451 0.01762 -0.02009 -0.00247 2.52567 R16 2.52663 -0.00110 0.01327 -0.01065 0.00261 2.52924 R17 2.04296 -0.00094 0.00195 -0.00385 -0.00190 2.04106 R18 2.04582 -0.00099 0.00231 -0.00421 -0.00190 2.04392 R19 2.04675 -0.00108 0.00283 -0.00477 -0.00195 2.04481 R20 2.04741 -0.00130 0.00263 -0.00528 -0.00265 2.04476 A1 2.00401 0.00608 0.00227 0.02492 0.02446 2.02847 A2 2.06987 -0.00149 0.01159 0.03484 0.02199 2.09186 A3 2.05756 0.00167 0.03379 0.05869 0.07024 2.12780 A4 1.95234 0.00245 0.00171 0.01768 0.01621 1.96855 A5 1.83584 -0.00333 -0.01749 -0.02039 -0.03549 1.80035 A6 1.90863 0.00268 0.01825 0.01946 0.03756 1.94618 A7 2.00496 -0.00112 0.01134 -0.02310 -0.01245 1.99251 A8 1.90993 0.00062 0.00184 0.02402 0.02433 1.93426 A9 1.84707 -0.00139 -0.01592 -0.01914 -0.03422 1.81285 A10 2.00640 0.00310 0.01036 0.01005 0.01780 2.02420 A11 1.81657 0.00147 -0.01203 0.01702 0.00700 1.82357 A12 1.90980 -0.00094 0.01225 0.00887 0.02109 1.93090 A13 1.89865 -0.00732 -0.01053 -0.04739 -0.05873 1.83992 A14 1.95496 0.00045 0.00835 0.00822 0.01476 1.96972 A15 1.86740 0.00326 -0.01072 0.00211 -0.00829 1.85911 A16 2.00578 0.00214 -0.00324 0.00935 0.00410 2.00989 A17 2.04280 0.00485 0.03678 0.06755 0.08378 2.12658 A18 2.07722 -0.00172 0.01521 0.03638 0.02889 2.10611 A19 2.10447 -0.00850 -0.00020 -0.04538 -0.04570 2.05877 A20 1.67587 -0.00061 0.00684 0.01361 0.01900 1.69487 A21 1.89891 -0.00470 -0.02289 -0.01815 -0.04082 1.85809 A22 2.00513 -0.00261 -0.00045 -0.02257 -0.02226 1.98287 A23 1.96572 -0.00068 0.00741 -0.00806 -0.00170 1.96402 A24 2.13684 -0.00029 -0.00841 0.00432 -0.00356 2.13327 A25 2.18009 0.00092 0.00094 0.00396 0.00543 2.18552 A26 1.96308 -0.00090 0.00723 -0.00640 0.00014 1.96323 A27 2.13180 0.00146 -0.00813 0.01011 0.00230 2.13411 A28 2.18753 -0.00063 0.00093 -0.00348 -0.00220 2.18533 A29 2.14627 0.00113 0.00589 0.00284 0.00873 2.15500 A30 2.13700 0.00150 0.00685 0.00460 0.01144 2.14844 A31 1.99990 -0.00263 -0.01274 -0.00742 -0.02016 1.97974 A32 2.14216 0.00113 0.00639 0.00270 0.00908 2.15124 A33 2.13989 0.00127 0.00688 0.00316 0.01002 2.14991 A34 2.00114 -0.00239 -0.01326 -0.00584 -0.01912 1.98201 D1 3.03936 0.00027 -0.00326 0.02478 0.02193 3.06129 D2 -1.05609 -0.00189 -0.00011 -0.00696 -0.00770 -1.06378 D3 0.92070 -0.00396 -0.01840 -0.03046 -0.04899 0.87171 D4 -0.67744 0.01160 0.07573 0.24611 0.32120 -0.35624 D5 1.51030 0.00944 0.07888 0.21438 0.29157 1.80188 D6 -2.79609 0.00738 0.06058 0.19088 0.25028 -2.54581 D7 -0.00439 0.00248 0.00009 0.01904 0.01887 0.01447 D8 2.55953 0.01052 0.07014 0.21695 0.29585 2.85538 D9 -2.57505 -0.00766 -0.06836 -0.19248 -0.26998 -2.84503 D10 -0.01113 0.00039 0.00168 0.00544 0.00701 -0.00412 D11 0.96286 -0.00256 0.00624 -0.00811 0.00050 0.96336 D12 -1.11188 0.00203 0.01076 0.01623 0.02902 -1.08286 D13 3.11739 -0.00260 0.00302 -0.01524 -0.01182 3.10556 D14 1.04265 0.00199 0.00754 0.00911 0.01670 1.05935 D15 -1.05679 -0.00349 0.00124 -0.01260 -0.01240 -1.06918 D16 -3.13152 0.00110 0.00577 0.01174 0.01613 -3.11539 D17 -0.89919 0.00628 0.01293 0.03739 0.04930 -0.84989 D18 2.20232 0.00433 0.01384 0.04320 0.05627 2.25859 D19 -3.04330 0.00110 -0.00139 -0.01266 -0.01506 -3.05836 D20 0.05820 -0.00085 -0.00048 -0.00685 -0.00809 0.05012 D21 1.07028 0.00296 -0.00634 0.01315 0.00736 1.07764 D22 -2.11140 0.00101 -0.00543 0.01896 0.01433 -2.09707 D23 -3.12274 -0.00032 -0.00278 -0.02526 -0.02848 3.13196 D24 0.60862 -0.01088 -0.08380 -0.23803 -0.32139 0.28723 D25 1.08564 0.00601 0.01242 0.01614 0.02955 1.11520 D26 -1.46618 -0.00455 -0.06860 -0.19663 -0.26336 -1.72954 D27 -0.90538 0.00195 0.02512 0.00141 0.02617 -0.87920 D28 2.82599 -0.00861 -0.05590 -0.21136 -0.26674 2.55924 D29 -1.03796 0.00133 -0.00859 0.01692 0.00679 -1.03117 D30 3.09825 0.00064 -0.00795 0.02006 0.01189 3.11014 D31 0.98307 0.00233 -0.00526 0.03568 0.03029 1.01335 D32 0.88191 -0.00489 -0.01972 -0.02010 -0.03859 0.84332 D33 -2.22588 -0.00325 -0.01809 -0.02711 -0.04415 -2.27003 D34 3.12802 -0.00117 0.00841 0.00673 0.01578 -3.13938 D35 0.02023 0.00047 0.01005 -0.00028 0.01022 0.03045 D36 -1.07602 -0.00779 -0.00639 -0.04513 -0.05252 -1.12854 D37 2.09938 -0.00616 -0.00475 -0.05214 -0.05809 2.04129 D38 0.04808 0.00054 0.00200 -0.01091 -0.00879 0.03930 D39 2.03709 -0.00604 -0.02065 -0.03147 -0.05213 1.98496 D40 0.00952 -0.00146 0.00099 -0.00732 -0.00636 0.00316 D41 -3.09046 0.00051 0.00031 -0.01371 -0.01371 -3.10417 D42 3.11632 -0.00317 -0.00087 -0.00010 -0.00082 3.11550 D43 0.01633 -0.00120 -0.00156 -0.00649 -0.00816 0.00818 D44 3.12179 -0.00095 -0.00280 0.00544 0.00275 3.12455 D45 -0.01727 -0.00140 -0.00435 -0.00401 -0.00825 -0.02551 D46 0.01826 0.00092 -0.00103 -0.00222 -0.00336 0.01489 D47 -3.12081 0.00047 -0.00258 -0.01167 -0.01436 -3.13517 D48 0.14946 -0.00126 -0.01330 -0.04219 -0.05561 0.09385 D49 -2.98523 -0.00141 -0.01318 -0.04588 -0.05918 -3.04442 D50 -3.03754 -0.00347 -0.01216 -0.03562 -0.04765 -3.08519 D51 0.11095 -0.00363 -0.01204 -0.03930 -0.05122 0.05973 Item Value Threshold Converged? Maximum Force 0.032650 0.000450 NO RMS Force 0.005427 0.000300 NO Maximum Displacement 0.234272 0.001800 NO RMS Displacement 0.051885 0.001200 NO Predicted change in Energy=-2.319098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983304 -0.557081 -0.210349 2 6 0 -1.525911 -0.753640 -0.016007 3 6 0 -2.338541 1.757009 -0.094985 4 6 0 -3.412415 0.718533 -0.242601 5 1 0 -3.597787 -1.380162 -0.570480 6 1 0 -4.391556 0.984779 -0.633676 7 1 0 -2.674118 2.807371 -0.128992 8 1 0 -1.246099 -1.821745 0.082936 9 8 0 -1.498143 1.581072 -1.269941 10 8 0 -1.275312 -0.615187 -2.677686 11 16 0 -0.780812 0.097013 -1.501176 12 6 0 -1.460305 1.454128 1.116052 13 6 0 -1.012083 0.044939 1.152903 14 6 0 -0.268136 -0.503159 2.121144 15 1 0 0.085954 -1.523219 2.095099 16 1 0 0.034541 0.034618 3.009416 17 6 0 -1.177149 2.377472 2.039937 18 1 0 -0.569382 2.176990 2.912458 19 1 0 -1.527846 3.399501 1.982661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483374 0.000000 3 C 2.405003 2.640069 0.000000 4 C 1.346242 2.403650 1.501142 0.000000 5 H 1.088461 2.234422 3.413742 2.132226 0.000000 6 H 2.130660 3.408158 2.258627 1.087449 2.495398 7 H 3.379608 3.743254 1.103191 2.218385 4.310860 8 H 2.168703 1.108572 3.746006 3.354387 2.480400 9 O 2.810718 2.650283 1.455248 2.337486 3.696844 10 O 3.001394 2.677033 3.664439 3.503663 3.227909 11 S 2.635346 1.866685 2.675720 2.982555 3.314151 12 C 2.850232 2.481956 1.526317 2.489532 3.930193 13 C 2.471153 1.506021 2.499580 2.857054 3.418601 14 C 3.579232 2.492419 3.782348 4.119018 4.370418 15 H 3.958390 2.765344 4.629745 4.767481 4.549256 16 H 4.452458 3.494217 4.270299 4.787991 5.292549 17 C 4.115529 3.761968 2.508325 3.599787 5.176251 18 H 4.801467 4.251994 3.514402 4.490471 5.827129 19 H 4.752072 4.609041 2.769769 3.961184 5.800721 6 7 8 9 10 6 H 0.000000 7 H 2.554631 0.000000 8 H 4.275981 4.849007 0.000000 9 O 3.021960 2.046581 3.670554 0.000000 10 O 4.055718 4.490702 3.012917 2.618196 0.000000 11 S 3.818136 3.579600 2.531311 1.664471 1.461484 12 C 3.445877 2.203348 3.441592 2.389667 4.325360 13 C 3.936497 3.469388 2.164278 2.909662 3.895955 14 C 5.177411 4.670275 2.617130 4.166100 4.904663 15 H 5.812432 5.596302 2.431518 4.844530 5.045497 16 H 5.810789 4.987444 3.694646 4.801410 5.872061 17 C 4.406837 2.670203 4.633360 3.419442 5.587630 18 H 5.348406 3.752028 4.945101 4.325526 6.288426 19 H 4.569129 2.474598 5.563250 3.726525 6.156324 11 12 13 14 15 11 S 0.000000 12 C 3.025451 0.000000 13 C 2.664645 1.479215 0.000000 14 C 3.707323 2.502489 1.338416 0.000000 15 H 4.038518 3.494860 2.133667 1.080084 0.000000 16 H 4.584118 2.799000 2.131236 1.081594 1.807063 17 C 4.230491 1.336527 2.500957 3.021743 4.100470 18 H 4.883766 2.131513 2.799582 2.810717 3.845659 19 H 4.858148 2.130739 3.493937 4.103267 5.181715 16 17 18 19 16 H 0.000000 17 C 2.810168 0.000000 18 H 2.227977 1.082066 0.000000 19 H 3.849379 1.082041 1.810444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577158 0.001350 1.693889 2 6 0 0.321893 1.002876 0.629849 3 6 0 -0.407369 -1.471311 0.067232 4 6 0 0.200900 -1.262682 1.423664 5 1 0 1.262316 0.236559 2.506282 6 1 0 0.567738 -2.106764 2.002887 7 1 0 -0.711999 -2.504252 -0.172065 8 1 0 0.577797 2.035437 0.941720 9 8 0 0.665603 -1.158581 -0.864797 10 8 0 2.726450 0.377669 -0.367007 11 16 0 1.332077 0.365445 -0.804626 12 6 0 -1.514742 -0.452402 -0.188101 13 6 0 -1.097679 0.930178 0.132226 14 6 0 -1.879580 2.012667 0.041636 15 1 0 -1.531521 3.016764 0.234573 16 1 0 -2.925405 1.964761 -0.230025 17 6 0 -2.727369 -0.811053 -0.620777 18 1 0 -3.528980 -0.104812 -0.792561 19 1 0 -2.998886 -1.835261 -0.840071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6736179 0.9806986 0.8633429 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5688181901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.006209 -0.005699 -0.005740 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.274717152040E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9992 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 -0.003869634 0.002446695 -0.013213654 2 6 0.000740937 -0.007984804 0.012529889 3 6 -0.001755115 -0.002640066 0.003119891 4 6 -0.003687020 -0.001802325 -0.010593714 5 1 0.000779203 -0.003506107 0.008646616 6 1 0.000024851 0.004115338 0.009159501 7 1 -0.000535816 0.001272281 -0.003757512 8 1 0.001185450 0.000317464 -0.005425223 9 8 -0.000590594 0.014480716 0.001247023 10 8 -0.000206070 0.002946022 0.003525505 11 16 0.009512068 -0.011181676 -0.009227368 12 6 -0.002490172 0.003118348 0.005823956 13 6 0.001362927 -0.001991384 0.002953803 14 6 -0.000619135 0.002238997 -0.002164330 15 1 -0.001381566 -0.000168094 0.001315966 16 1 0.001678178 -0.000212283 -0.001106503 17 6 -0.000278393 -0.001743911 -0.003214084 18 1 -0.000235089 0.000597262 -0.000141368 19 1 0.000364988 -0.000302474 0.000521604 ------------------------------------------------------------------- Cartesian Forces: Max 0.014480716 RMS 0.005010836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012374449 RMS 0.002348632 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.05D-02 DEPred=-2.32D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-01 DXNew= 1.4270D+00 2.5749D+00 Trust test= 8.82D-01 RLast= 8.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00572 0.00906 0.00974 0.01386 Eigenvalues --- 0.01544 0.02585 0.02681 0.02682 0.02684 Eigenvalues --- 0.03718 0.04426 0.05046 0.06898 0.07417 Eigenvalues --- 0.07937 0.08903 0.10497 0.12484 0.12594 Eigenvalues --- 0.14421 0.14534 0.15250 0.15849 0.16000 Eigenvalues --- 0.16000 0.16000 0.18619 0.20984 0.24769 Eigenvalues --- 0.24968 0.26199 0.26684 0.27626 0.28165 Eigenvalues --- 0.29434 0.30757 0.31386 0.31554 0.31604 Eigenvalues --- 0.33826 0.37230 0.37230 0.37230 0.37341 Eigenvalues --- 0.38473 0.50068 0.53918 0.68426 0.78294 Eigenvalues --- 1.04053 RFO step: Lambda=-5.52800818D-03 EMin= 4.44592874D-03 Quartic linear search produced a step of 0.51882. Iteration 1 RMS(Cart)= 0.05023479 RMS(Int)= 0.01077893 Iteration 2 RMS(Cart)= 0.00794410 RMS(Int)= 0.00430802 Iteration 3 RMS(Cart)= 0.00013375 RMS(Int)= 0.00430538 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00430538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80317 0.00610 -0.01996 0.04568 0.02764 2.83081 R2 2.54403 0.00470 -0.04363 0.03025 -0.00980 2.53423 R3 2.05689 -0.00065 -0.00584 -0.00133 -0.00717 2.04972 R4 2.09490 -0.00049 -0.01632 0.01159 -0.00473 2.09016 R5 3.52752 0.00642 0.01465 0.02167 0.03550 3.56302 R6 2.84597 0.00187 -0.01287 0.02401 0.01103 2.85700 R7 2.83675 0.00262 -0.00118 0.00619 0.00619 2.84294 R8 2.08473 0.00149 -0.00320 0.00866 0.00546 2.09019 R9 2.75002 0.00236 -0.01342 0.02014 0.00604 2.75606 R10 2.88432 0.00137 -0.00056 0.00240 0.00117 2.88549 R11 2.05498 -0.00231 -0.00502 -0.01039 -0.01542 2.03956 R12 3.14539 0.01237 0.01501 0.01710 0.02962 3.17501 R13 2.76180 -0.00420 -0.00553 0.00060 -0.00493 2.75687 R14 2.79531 0.00215 -0.00746 0.01441 0.00592 2.80123 R15 2.52567 -0.00299 -0.00128 -0.01238 -0.01366 2.51201 R16 2.52924 -0.00235 0.00136 -0.01145 -0.01009 2.51915 R17 2.04106 -0.00033 -0.00098 -0.00038 -0.00136 2.03970 R18 2.04392 -0.00054 -0.00099 -0.00121 -0.00220 2.04172 R19 2.04481 -0.00036 -0.00101 -0.00056 -0.00157 2.04324 R20 2.04476 -0.00043 -0.00137 -0.00054 -0.00192 2.04285 A1 2.02847 0.00012 0.01269 -0.00582 0.00442 2.03289 A2 2.09186 -0.00250 0.01141 -0.00804 -0.01751 2.07435 A3 2.12780 0.00330 0.03644 0.03048 0.04669 2.17449 A4 1.96855 0.00035 0.00841 0.00517 0.01080 1.97936 A5 1.80035 0.00152 -0.01841 0.02759 0.01165 1.81200 A6 1.94618 -0.00094 0.01948 -0.02217 -0.00250 1.94368 A7 1.99251 -0.00194 -0.00646 -0.03856 -0.04571 1.94680 A8 1.93426 0.00218 0.01262 0.02662 0.03821 1.97247 A9 1.81285 -0.00146 -0.01775 -0.00110 -0.01869 1.79416 A10 2.02420 -0.00095 0.00923 -0.01832 -0.01074 2.01346 A11 1.82357 0.00367 0.00363 0.04177 0.04764 1.87121 A12 1.93090 -0.00057 0.01094 -0.02385 -0.01260 1.91829 A13 1.83992 -0.00192 -0.03047 0.00238 -0.02908 1.81084 A14 1.96972 0.00091 0.00766 0.00526 0.01255 1.98226 A15 1.85911 -0.00102 -0.00430 -0.00054 -0.00509 1.85402 A16 2.00989 -0.00044 0.00213 -0.00606 -0.00566 2.00423 A17 2.12658 0.00444 0.04346 0.03424 0.05907 2.18564 A18 2.10611 -0.00314 0.01499 -0.01134 -0.01613 2.08998 A19 2.05877 -0.00188 -0.02371 0.01230 -0.01114 2.04763 A20 1.69487 -0.00065 0.00986 -0.01136 -0.00278 1.69209 A21 1.85809 0.00010 -0.02118 0.01515 -0.00599 1.85210 A22 1.98287 -0.00125 -0.01155 -0.00468 -0.01583 1.96704 A23 1.96402 0.00129 -0.00088 -0.00083 -0.00317 1.96085 A24 2.13327 -0.00131 -0.00185 -0.00105 -0.00268 2.13059 A25 2.18552 0.00003 0.00282 0.00305 0.00607 2.19159 A26 1.96323 0.00032 0.00007 0.00027 -0.00023 1.96300 A27 2.13411 0.00069 0.00120 0.00455 0.00584 2.13995 A28 2.18533 -0.00101 -0.00114 -0.00406 -0.00510 2.18023 A29 2.15500 0.00029 0.00453 -0.00089 0.00364 2.15864 A30 2.14844 0.00049 0.00594 -0.00042 0.00552 2.15396 A31 1.97974 -0.00077 -0.01046 0.00130 -0.00916 1.97058 A32 2.15124 0.00037 0.00471 -0.00045 0.00425 2.15549 A33 2.14991 0.00038 0.00520 -0.00075 0.00444 2.15435 A34 1.98201 -0.00075 -0.00992 0.00124 -0.00869 1.97332 D1 3.06129 0.00145 0.01138 0.02964 0.04194 3.10322 D2 -1.06378 0.00028 -0.00399 0.00368 -0.00021 -1.06399 D3 0.87171 -0.00099 -0.02542 0.00763 -0.01674 0.85497 D4 -0.35624 0.00552 0.16664 0.09853 0.26246 -0.09377 D5 1.80188 0.00435 0.15127 0.07257 0.22032 2.02220 D6 -2.54581 0.00307 0.12985 0.07653 0.20379 -2.34202 D7 0.01447 0.00071 0.00979 0.01117 0.02068 0.03515 D8 2.85538 0.00318 0.15349 0.06936 0.23305 3.08843 D9 -2.84503 -0.00245 -0.14007 -0.05250 -0.20247 -3.04750 D10 -0.00412 0.00003 0.00364 0.00568 0.00991 0.00579 D11 0.96336 -0.00094 0.00026 -0.00230 -0.00073 0.96263 D12 -1.08286 0.00064 0.01506 0.00285 0.01916 -1.06370 D13 3.10556 -0.00057 -0.00613 0.00111 -0.00529 3.10027 D14 1.05935 0.00101 0.00867 0.00625 0.01460 1.07395 D15 -1.06918 0.00007 -0.00643 0.01168 0.00475 -1.06444 D16 -3.11539 0.00165 0.00837 0.01682 0.02463 -3.09076 D17 -0.84989 0.00083 0.02558 0.00509 0.02856 -0.82133 D18 2.25859 0.00089 0.02919 0.02905 0.05684 2.31543 D19 -3.05836 -0.00059 -0.00781 -0.00533 -0.01487 -3.07324 D20 0.05012 -0.00053 -0.00420 0.01864 0.01340 0.06352 D21 1.07764 0.00145 0.00382 0.02716 0.03142 1.10906 D22 -2.09707 0.00151 0.00744 0.05113 0.05970 -2.03737 D23 3.13196 -0.00030 -0.01477 -0.01557 -0.03150 3.10047 D24 0.28723 -0.00416 -0.16674 -0.08153 -0.24528 0.04195 D25 1.11520 0.00012 0.01533 -0.03670 -0.02149 1.09370 D26 -1.72954 -0.00374 -0.13664 -0.10266 -0.23528 -1.96482 D27 -0.87920 -0.00039 0.01358 -0.04738 -0.03503 -0.91424 D28 2.55924 -0.00425 -0.13839 -0.11334 -0.24882 2.31043 D29 -1.03117 0.00034 0.00352 0.02518 0.02749 -1.00368 D30 3.11014 0.00055 0.00617 0.02437 0.03111 3.14125 D31 1.01335 0.00096 0.01571 0.01738 0.03341 1.04676 D32 0.84332 0.00120 -0.02002 0.06307 0.04519 0.88852 D33 -2.27003 0.00087 -0.02291 0.01982 -0.00136 -2.27139 D34 -3.13938 0.00017 0.00819 0.02057 0.02984 -3.10954 D35 0.03045 -0.00016 0.00530 -0.02268 -0.01672 0.01374 D36 -1.12854 -0.00229 -0.02725 0.02588 -0.00178 -1.13032 D37 2.04129 -0.00261 -0.03014 -0.01737 -0.04834 1.99295 D38 0.03930 -0.00077 -0.00456 -0.02176 -0.02604 0.01326 D39 1.98496 -0.00138 -0.02705 -0.01192 -0.03890 1.94606 D40 0.00316 -0.00040 -0.00330 -0.03354 -0.03702 -0.03386 D41 -3.10417 -0.00050 -0.00711 -0.05854 -0.06631 3.11270 D42 3.11550 -0.00009 -0.00042 0.01116 0.01131 3.12681 D43 0.00818 -0.00019 -0.00423 -0.01384 -0.01799 -0.00981 D44 3.12455 0.00022 0.00143 0.02700 0.02881 -3.12982 D45 -0.02551 0.00023 -0.00428 0.03394 0.03004 0.00453 D46 0.01489 -0.00016 -0.00175 -0.02182 -0.02395 -0.00906 D47 -3.13517 -0.00015 -0.00745 -0.01489 -0.02272 3.12529 D48 0.09385 -0.00159 -0.02885 -0.04833 -0.07751 0.01635 D49 -3.04442 -0.00163 -0.03071 -0.04827 -0.07930 -3.12371 D50 -3.08519 -0.00149 -0.02472 -0.02111 -0.04551 -3.13070 D51 0.05973 -0.00153 -0.02658 -0.02105 -0.04730 0.01243 Item Value Threshold Converged? Maximum Force 0.012374 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.291979 0.001800 NO RMS Displacement 0.055971 0.001200 NO Predicted change in Energy=-5.784634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997467 -0.549547 -0.253981 2 6 0 -1.533157 -0.770014 -0.027737 3 6 0 -2.321837 1.748933 -0.123986 4 6 0 -3.413037 0.725216 -0.280710 5 1 0 -3.634259 -1.408706 -0.435192 6 1 0 -4.424141 1.046383 -0.479167 7 1 0 -2.649291 2.803640 -0.185472 8 1 0 -1.252406 -1.838637 0.023352 9 8 0 -1.422090 1.598319 -1.261892 10 8 0 -1.210851 -0.585085 -2.687145 11 16 0 -0.716397 0.091144 -1.492764 12 6 0 -1.492370 1.438521 1.119864 13 6 0 -1.031702 0.029964 1.153064 14 6 0 -0.266148 -0.500203 2.106973 15 1 0 0.065952 -1.527206 2.106164 16 1 0 0.086090 0.054989 2.964306 17 6 0 -1.218659 2.363327 2.034656 18 1 0 -0.625294 2.171739 2.917992 19 1 0 -1.561339 3.386459 1.968389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497998 0.000000 3 C 2.399246 2.641283 0.000000 4 C 1.341056 2.415297 1.504419 0.000000 5 H 1.084664 2.233513 3.433655 2.150913 0.000000 6 H 2.152464 3.443963 2.244863 1.079289 2.579402 7 H 3.371910 3.747218 1.106080 2.216354 4.333172 8 H 2.187215 1.106068 3.746472 3.366619 2.463398 9 O 2.847986 2.672916 1.458445 2.385141 3.823523 10 O 3.018865 2.685244 3.640291 3.515315 3.409187 11 S 2.673640 1.885470 2.683143 3.023738 3.447018 12 C 2.846960 2.489232 1.526936 2.481809 3.887492 13 C 2.485929 1.511857 2.500031 2.865282 3.371295 14 C 3.610630 2.497017 3.776460 4.135891 4.316498 15 H 3.988815 2.772007 4.626899 4.782671 4.490445 16 H 4.497906 3.500701 4.266744 4.819048 5.247855 17 C 4.109361 3.764332 2.500843 3.586032 5.115027 18 H 4.805623 4.260920 3.508654 4.482816 5.754763 19 H 4.742735 4.611029 2.763672 3.945815 5.750462 6 7 8 9 10 6 H 0.000000 7 H 2.514816 0.000000 8 H 4.316917 4.852384 0.000000 9 O 3.151128 2.029163 3.673324 0.000000 10 O 4.226357 4.450948 2.986623 2.615955 0.000000 11 S 3.960711 3.578090 2.511966 1.680143 1.458875 12 C 3.362433 2.214931 3.464056 2.388145 4.320596 13 C 3.899478 3.478728 2.194682 2.905882 3.893274 14 C 5.135072 4.674405 2.665630 4.133915 4.887048 15 H 5.785174 5.601819 2.484585 4.829801 5.049122 16 H 5.760430 4.995848 3.745210 4.745232 5.833580 17 C 4.281210 2.677603 4.658646 3.390259 5.566741 18 H 5.219038 3.758638 4.985511 4.293615 6.273796 19 H 4.434199 2.482426 5.583927 3.694801 6.129438 11 12 13 14 15 11 S 0.000000 12 C 3.040293 0.000000 13 C 2.665252 1.482345 0.000000 14 C 3.675667 2.497330 1.333077 0.000000 15 H 4.022862 3.492376 2.130264 1.079364 0.000000 16 H 4.528882 2.794219 2.128540 1.080430 1.800043 17 C 4.225846 1.329296 2.501347 3.018660 4.097753 18 H 4.877699 2.126663 2.804877 2.815317 3.849555 19 H 4.853103 2.125845 3.494471 4.099131 5.177950 16 17 18 19 16 H 0.000000 17 C 2.809812 0.000000 18 H 2.233571 1.081236 0.000000 19 H 3.847670 1.081028 1.803739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571163 -0.076991 1.718398 2 6 0 0.335173 0.981713 0.685222 3 6 0 -0.408468 -1.465022 0.024267 4 6 0 0.175473 -1.318923 1.403015 5 1 0 1.088027 0.190807 2.633620 6 1 0 0.318227 -2.193225 2.019524 7 1 0 -0.700264 -2.493309 -0.260153 8 1 0 0.644856 1.991858 1.012467 9 8 0 0.643316 -1.127151 -0.927917 10 8 0 2.728709 0.343035 -0.350931 11 16 0 1.341020 0.395743 -0.797987 12 6 0 -1.517692 -0.436204 -0.182348 13 6 0 -1.083996 0.937845 0.165852 14 6 0 -1.840673 2.029227 0.050003 15 1 0 -1.500852 3.022574 0.300619 16 1 0 -2.861199 2.010790 -0.304280 17 6 0 -2.716734 -0.774426 -0.645957 18 1 0 -3.514946 -0.063998 -0.810942 19 1 0 -2.991861 -1.787769 -0.902983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6486041 0.9796745 0.8676989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1196258037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014001 0.003953 0.005755 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333524826063E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 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 0.003833320 -0.004450205 0.001108866 2 6 -0.001851591 0.001937103 0.002364928 3 6 0.000930192 -0.000329592 -0.003370189 4 6 0.000112486 0.001902064 -0.001721038 5 1 0.000791122 -0.000637777 0.001205822 6 1 -0.000457781 0.001085433 0.001072863 7 1 -0.000403212 0.000494229 -0.001748363 8 1 -0.000161795 0.001322920 -0.001539203 9 8 -0.002818278 0.006658436 0.004697951 10 8 0.000182073 0.001658684 0.001682642 11 16 0.001442091 -0.007404995 -0.002010501 12 6 -0.000825807 -0.002812867 -0.003817154 13 6 -0.004370606 -0.001974158 -0.004890197 14 6 0.002388262 -0.001288267 0.001705248 15 1 -0.000294205 -0.000548604 0.000403839 16 1 0.000489534 0.000105948 0.000163271 17 6 0.001178029 0.003645226 0.003722628 18 1 0.000030632 0.000151491 0.000653733 19 1 -0.000194464 0.000484931 0.000314851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007404995 RMS 0.002411649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416008 RMS 0.001328982 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.88D-03 DEPred=-5.78D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 2.4000D+00 2.1258D+00 Trust test= 1.02D+00 RLast= 7.09D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00551 0.00872 0.00931 0.01425 Eigenvalues --- 0.01550 0.02452 0.02681 0.02683 0.02688 Eigenvalues --- 0.03637 0.04341 0.04815 0.07049 0.07544 Eigenvalues --- 0.07982 0.08888 0.10203 0.12135 0.12680 Eigenvalues --- 0.14480 0.15383 0.15878 0.15931 0.16000 Eigenvalues --- 0.16000 0.16001 0.18474 0.20775 0.24738 Eigenvalues --- 0.25005 0.26126 0.26761 0.27593 0.28317 Eigenvalues --- 0.29504 0.30777 0.31408 0.31549 0.31649 Eigenvalues --- 0.33762 0.37230 0.37230 0.37230 0.37326 Eigenvalues --- 0.39142 0.51092 0.53921 0.68681 0.77479 Eigenvalues --- 1.03878 RFO step: Lambda=-1.00353867D-03 EMin= 3.97592141D-03 Quartic linear search produced a step of 0.15387. Iteration 1 RMS(Cart)= 0.03218754 RMS(Int)= 0.00073490 Iteration 2 RMS(Cart)= 0.00069605 RMS(Int)= 0.00051400 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00051400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83081 -0.00388 0.00425 -0.02074 -0.01649 2.81432 R2 2.53423 0.00395 -0.00151 0.00275 0.00162 2.53585 R3 2.04972 -0.00016 -0.00110 -0.00219 -0.00330 2.04642 R4 2.09016 -0.00139 -0.00073 -0.00777 -0.00850 2.08166 R5 3.56302 -0.00080 0.00546 0.00605 0.01133 3.57435 R6 2.85700 -0.00334 0.00170 -0.01684 -0.01512 2.84188 R7 2.84294 0.00001 0.00095 0.00118 0.00247 2.84541 R8 2.09019 0.00069 0.00084 0.00171 0.00255 2.09274 R9 2.75606 -0.00374 0.00093 -0.01400 -0.01307 2.74300 R10 2.88549 0.00087 0.00018 0.00563 0.00572 2.89121 R11 2.03956 0.00055 -0.00237 0.00044 -0.00194 2.03763 R12 3.17501 0.00550 0.00456 0.01139 0.01567 3.19068 R13 2.75687 -0.00221 -0.00076 -0.00293 -0.00369 2.75319 R14 2.80123 0.00209 0.00091 0.00695 0.00779 2.80902 R15 2.51201 0.00642 -0.00210 0.01314 0.01104 2.52304 R16 2.51915 0.00380 -0.00155 0.00803 0.00647 2.52563 R17 2.03970 0.00043 -0.00021 0.00133 0.00112 2.04082 R18 2.04172 0.00034 -0.00034 0.00108 0.00075 2.04246 R19 2.04324 0.00052 -0.00024 0.00165 0.00140 2.04464 R20 2.04285 0.00050 -0.00029 0.00152 0.00122 2.04407 A1 2.03289 0.00011 0.00068 -0.00071 -0.00052 2.03237 A2 2.07435 -0.00118 -0.00269 -0.01125 -0.01542 2.05893 A3 2.17449 0.00107 0.00718 0.01009 0.01584 2.19032 A4 1.97936 -0.00063 0.00166 -0.00390 -0.00220 1.97716 A5 1.81200 0.00101 0.00179 0.01283 0.01475 1.82675 A6 1.94368 -0.00003 -0.00038 -0.00416 -0.00479 1.93889 A7 1.94680 -0.00048 -0.00703 -0.01201 -0.01906 1.92774 A8 1.97247 0.00051 0.00588 0.01015 0.01593 1.98840 A9 1.79416 -0.00033 -0.00288 -0.00304 -0.00576 1.78840 A10 2.01346 0.00022 -0.00165 -0.00047 -0.00224 2.01121 A11 1.87121 0.00117 0.00733 0.00488 0.01244 1.88366 A12 1.91829 -0.00155 -0.00194 -0.00298 -0.00485 1.91344 A13 1.81084 -0.00087 -0.00448 -0.01381 -0.01834 1.79249 A14 1.98226 0.00128 0.00193 0.01419 0.01619 1.99845 A15 1.85402 -0.00019 -0.00078 -0.00323 -0.00411 1.84990 A16 2.00423 0.00002 -0.00087 0.00426 0.00229 2.00652 A17 2.18564 0.00097 0.00909 0.00863 0.01520 2.20084 A18 2.08998 -0.00096 -0.00248 -0.00916 -0.01417 2.07581 A19 2.04763 -0.00052 -0.00171 -0.00774 -0.00954 2.03809 A20 1.69209 -0.00005 -0.00043 0.00362 0.00268 1.69477 A21 1.85210 0.00044 -0.00092 0.00053 -0.00028 1.85182 A22 1.96704 -0.00056 -0.00244 -0.00491 -0.00733 1.95971 A23 1.96085 -0.00042 -0.00049 -0.00112 -0.00205 1.95880 A24 2.13059 0.00029 -0.00041 0.00052 0.00019 2.13079 A25 2.19159 0.00013 0.00093 0.00100 0.00202 2.19360 A26 1.96300 0.00095 -0.00003 -0.00019 -0.00047 1.96254 A27 2.13995 -0.00106 0.00090 -0.00247 -0.00150 2.13844 A28 2.18023 0.00011 -0.00079 0.00269 0.00197 2.18219 A29 2.15864 0.00003 0.00056 0.00129 0.00185 2.16049 A30 2.15396 0.00019 0.00085 0.00263 0.00348 2.15744 A31 1.97058 -0.00022 -0.00141 -0.00394 -0.00536 1.96523 A32 2.15549 0.00025 0.00065 0.00288 0.00351 2.15899 A33 2.15435 0.00017 0.00068 0.00239 0.00304 2.15740 A34 1.97332 -0.00042 -0.00134 -0.00519 -0.00656 1.96676 D1 3.10322 0.00099 0.00645 0.05744 0.06393 -3.11603 D2 -1.06399 0.00073 -0.00003 0.04905 0.04908 -1.01491 D3 0.85497 0.00085 -0.00258 0.05036 0.04795 0.90292 D4 -0.09377 0.00092 0.04038 0.02249 0.06262 -0.03115 D5 2.02220 0.00066 0.03390 0.01409 0.04778 2.06997 D6 -2.34202 0.00078 0.03136 0.01540 0.04664 -2.29538 D7 0.03515 -0.00012 0.00318 -0.06311 -0.06013 -0.02498 D8 3.08843 0.00021 0.03586 -0.01426 0.02333 3.11176 D9 -3.04750 0.00004 -0.03115 -0.02513 -0.05755 -3.10505 D10 0.00579 0.00036 0.00152 0.02371 0.02590 0.03169 D11 0.96263 0.00026 -0.00011 0.00990 0.00959 0.97222 D12 -1.06370 0.00076 0.00295 0.01366 0.01654 -1.04716 D13 3.10027 -0.00012 -0.00081 0.00670 0.00567 3.10594 D14 1.07395 0.00038 0.00225 0.01046 0.01261 1.08656 D15 -1.06444 0.00004 0.00073 0.01084 0.01160 -1.05284 D16 -3.09076 0.00054 0.00379 0.01460 0.01854 -3.07222 D17 -0.82133 -0.00075 0.00440 0.00026 0.00460 -0.81673 D18 2.31543 -0.00065 0.00875 0.00587 0.01459 2.33002 D19 -3.07324 -0.00029 -0.00229 0.00063 -0.00178 -3.07502 D20 0.06352 -0.00018 0.00206 0.00624 0.00821 0.07173 D21 1.10906 0.00023 0.00484 0.01176 0.01668 1.12574 D22 -2.03737 0.00033 0.00919 0.01737 0.02667 -2.01070 D23 3.10047 -0.00030 -0.00485 0.02620 0.02097 3.12144 D24 0.04195 -0.00071 -0.03774 -0.02068 -0.05762 -0.01567 D25 1.09370 -0.00013 -0.00331 0.04035 0.03675 1.13045 D26 -1.96482 -0.00054 -0.03620 -0.00653 -0.04185 -2.00666 D27 -0.91424 0.00025 -0.00539 0.04302 0.03734 -0.87690 D28 2.31043 -0.00016 -0.03828 -0.00386 -0.04125 2.26917 D29 -1.00368 0.00139 0.00423 0.02589 0.03004 -0.97365 D30 3.14125 0.00102 0.00479 0.03128 0.03627 -3.10567 D31 1.04676 0.00008 0.00514 0.02323 0.02843 1.07519 D32 0.88852 -0.00002 0.00695 0.00478 0.01195 0.90047 D33 -2.27139 0.00012 -0.00021 0.02768 0.02763 -2.24376 D34 -3.10954 -0.00001 0.00459 0.01364 0.01845 -3.09109 D35 0.01374 0.00014 -0.00257 0.03655 0.03413 0.04787 D36 -1.13032 -0.00052 -0.00027 0.00227 0.00199 -1.12834 D37 1.99295 -0.00038 -0.00744 0.02518 0.01767 2.01062 D38 0.01326 -0.00048 -0.00401 -0.02903 -0.03304 -0.01978 D39 1.94606 -0.00017 -0.00599 -0.02807 -0.03415 1.91190 D40 -0.03386 -0.00043 -0.00570 -0.02382 -0.02951 -0.06338 D41 3.11270 -0.00053 -0.01020 -0.02957 -0.03979 3.07291 D42 3.12681 -0.00058 0.00174 -0.04767 -0.04584 3.08097 D43 -0.00981 -0.00068 -0.00277 -0.05342 -0.05612 -0.06593 D44 -3.12982 -0.00031 0.00443 -0.02240 -0.01793 3.13543 D45 0.00453 0.00009 0.00462 -0.00629 -0.00163 0.00289 D46 -0.00906 -0.00015 -0.00368 0.00362 -0.00011 -0.00916 D47 3.12529 0.00025 -0.00350 0.01972 0.01619 3.14148 D48 0.01635 -0.00056 -0.01193 -0.02568 -0.03763 -0.02128 D49 -3.12371 -0.00035 -0.01220 -0.01721 -0.02943 3.13004 D50 -3.13070 -0.00044 -0.00700 -0.01937 -0.02635 3.12613 D51 0.01243 -0.00024 -0.00728 -0.01090 -0.01816 -0.00574 Item Value Threshold Converged? Maximum Force 0.006416 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.152999 0.001800 NO RMS Displacement 0.032306 0.001200 NO Predicted change in Energy=-6.161557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000135 -0.545314 -0.228882 2 6 0 -1.543064 -0.773080 -0.021524 3 6 0 -2.304108 1.752973 -0.145245 4 6 0 -3.399457 0.733181 -0.310896 5 1 0 -3.636897 -1.412228 -0.354228 6 1 0 -4.407630 1.073968 -0.484409 7 1 0 -2.625372 2.809219 -0.232045 8 1 0 -1.269583 -1.839618 0.012482 9 8 0 -1.385014 1.606353 -1.259118 10 8 0 -1.231975 -0.580420 -2.685150 11 16 0 -0.711494 0.075845 -1.493076 12 6 0 -1.494193 1.437504 1.113843 13 6 0 -1.031247 0.025323 1.145601 14 6 0 -0.243836 -0.502889 2.087522 15 1 0 0.069479 -1.536344 2.098213 16 1 0 0.142230 0.056875 2.927641 17 6 0 -1.252105 2.357702 2.050445 18 1 0 -0.687830 2.162021 2.952653 19 1 0 -1.606174 3.378164 1.992888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489272 0.000000 3 C 2.402826 2.641105 0.000000 4 C 1.341914 2.408060 1.505725 0.000000 5 H 1.082920 2.214348 3.440712 2.158942 0.000000 6 H 2.160651 3.439708 2.236266 1.078265 2.606174 7 H 3.375404 3.748143 1.107430 2.217061 4.342663 8 H 2.174463 1.101568 3.741902 3.355627 2.433375 9 O 2.880915 2.686693 1.451531 2.391555 3.873194 10 O 3.026694 2.688642 3.611829 3.472839 3.450906 11 S 2.687360 1.891467 2.676905 3.009117 3.474092 12 C 2.828842 2.485585 1.529963 2.481126 3.855825 13 C 2.468066 1.503856 2.504243 2.868948 3.332484 14 C 3.600655 2.491801 3.784030 4.151894 4.278073 15 H 3.977441 2.770586 4.635366 4.794587 4.446020 16 H 4.494523 3.496658 4.278311 4.846551 5.216391 17 C 4.083925 3.765569 2.508677 3.581357 5.067746 18 H 4.774787 4.265205 3.518046 4.477193 5.692777 19 H 4.719436 4.614615 2.774882 3.939444 5.707946 6 7 8 9 10 6 H 0.000000 7 H 2.500246 0.000000 8 H 4.310826 4.848674 0.000000 9 O 3.165409 2.010038 3.674916 0.000000 10 O 4.202981 4.410094 2.977283 2.615141 0.000000 11 S 3.959177 3.567136 2.499433 1.688437 1.456923 12 C 3.342856 2.229929 3.464532 2.381465 4.309655 13 C 3.893141 3.491306 2.195169 2.899565 3.883538 14 C 5.141837 4.692778 2.672975 4.117182 4.874509 15 H 5.790351 5.619274 2.497065 4.823252 5.048577 16 H 5.777352 5.021816 3.753406 4.718295 5.813606 17 C 4.246268 2.701756 4.665950 3.396380 5.573044 18 H 5.180171 3.783548 4.999616 4.305096 6.293004 19 H 4.392548 2.512527 5.591114 3.709956 6.139581 11 12 13 14 15 11 S 0.000000 12 C 3.043478 0.000000 13 C 2.658459 1.486467 0.000000 14 C 3.657092 2.505308 1.336503 0.000000 15 H 4.013281 3.501118 2.134917 1.079958 0.000000 16 H 4.502437 2.806043 2.133943 1.080825 1.797663 17 C 4.249196 1.335137 2.511476 3.033309 4.112476 18 H 4.910926 2.134565 2.819371 2.836781 3.870593 19 H 4.884435 2.133406 3.505707 4.114304 5.193390 16 17 18 19 16 H 0.000000 17 C 2.829743 0.000000 18 H 2.263021 1.081979 0.000000 19 H 3.868028 1.081675 1.800975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539763 -0.073511 1.728084 2 6 0 0.329659 0.979278 0.695891 3 6 0 -0.396935 -1.464817 0.007492 4 6 0 0.191056 -1.323478 1.386439 5 1 0 1.005551 0.216409 2.661735 6 1 0 0.299716 -2.203505 1.999954 7 1 0 -0.667831 -2.497526 -0.286667 8 1 0 0.656638 1.979579 1.021367 9 8 0 0.632962 -1.118562 -0.954985 10 8 0 2.726227 0.318074 -0.327863 11 16 0 1.347288 0.402458 -0.790499 12 6 0 -1.514264 -0.437107 -0.182705 13 6 0 -1.075657 0.940747 0.161863 14 6 0 -1.820353 2.041269 0.018618 15 1 0 -1.485965 3.032027 0.288606 16 1 0 -2.827822 2.035207 -0.372728 17 6 0 -2.729548 -0.782481 -0.614438 18 1 0 -3.539839 -0.078970 -0.752924 19 1 0 -3.012897 -1.798042 -0.856037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6465294 0.9821365 0.8680795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1266007714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000038 0.001333 0.001074 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337886358104E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9990 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 -0.000982677 -0.001958518 -0.003005717 2 6 0.002405872 0.002065211 -0.000757653 3 6 0.001901878 0.000621407 -0.003222079 4 6 -0.000533378 0.001614546 0.004576125 5 1 -0.001345352 -0.000165726 0.000026898 6 1 -0.000853360 -0.000169948 -0.000777577 7 1 -0.000700994 0.000251322 0.000690985 8 1 0.000882535 -0.001209171 -0.000162714 9 8 -0.000060099 0.001647868 0.001555887 10 8 0.000029741 0.000849481 0.000422057 11 16 -0.000041424 -0.004575933 -0.000356962 12 6 0.000046186 0.001582526 0.001878522 13 6 0.000547457 0.001139547 0.001713772 14 6 -0.000228587 0.000663109 -0.000074328 15 1 -0.000062219 0.000048674 -0.000407502 16 1 -0.000269113 0.000221725 -0.000159791 17 6 -0.000956568 -0.002096009 -0.000972895 18 1 0.000155664 -0.000288643 -0.000463881 19 1 0.000064437 -0.000241467 -0.000503147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576125 RMS 0.001417740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304358 RMS 0.000718897 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.36D-04 DEPred=-6.16D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 3.5751D+00 7.4419D-01 Trust test= 7.08D-01 RLast= 2.48D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00550 0.00907 0.01063 0.01298 Eigenvalues --- 0.01624 0.02479 0.02682 0.02683 0.02723 Eigenvalues --- 0.03424 0.04518 0.04768 0.07127 0.07659 Eigenvalues --- 0.08000 0.08927 0.10448 0.12021 0.12673 Eigenvalues --- 0.14617 0.15506 0.15907 0.15997 0.16000 Eigenvalues --- 0.16000 0.16046 0.18455 0.20752 0.24855 Eigenvalues --- 0.25029 0.25959 0.26930 0.27527 0.28902 Eigenvalues --- 0.30091 0.30793 0.31394 0.31557 0.31625 Eigenvalues --- 0.34209 0.37229 0.37230 0.37232 0.37331 Eigenvalues --- 0.39006 0.53197 0.54610 0.68863 0.75322 Eigenvalues --- 1.03700 RFO step: Lambda=-3.15018500D-04 EMin= 3.90491491D-03 Quartic linear search produced a step of -0.21558. Iteration 1 RMS(Cart)= 0.00993455 RMS(Int)= 0.00016739 Iteration 2 RMS(Cart)= 0.00014559 RMS(Int)= 0.00011258 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81432 0.00271 0.00355 -0.00091 0.00279 2.81711 R2 2.53585 0.00146 -0.00035 0.00451 0.00427 2.54012 R3 2.04642 0.00092 0.00071 0.00111 0.00182 2.04824 R4 2.08166 0.00138 0.00183 0.00058 0.00241 2.08407 R5 3.57435 -0.00147 -0.00244 -0.00164 -0.00406 3.57029 R6 2.84188 0.00132 0.00326 -0.00109 0.00217 2.84405 R7 2.84541 0.00059 -0.00053 0.00232 0.00173 2.84714 R8 2.09274 0.00039 -0.00055 0.00215 0.00160 2.09434 R9 2.74300 -0.00029 0.00282 -0.00473 -0.00194 2.74106 R10 2.89121 -0.00027 -0.00123 -0.00132 -0.00262 2.88859 R11 2.03763 0.00087 0.00042 0.00191 0.00233 2.03996 R12 3.19068 0.00240 -0.00338 0.00618 0.00278 3.19346 R13 2.75319 -0.00074 0.00080 -0.00191 -0.00111 2.75207 R14 2.80902 -0.00088 -0.00168 0.00084 -0.00093 2.80808 R15 2.52304 -0.00330 -0.00238 0.00067 -0.00171 2.52133 R16 2.52563 -0.00115 -0.00140 0.00145 0.00005 2.52568 R17 2.04082 -0.00007 -0.00024 0.00042 0.00018 2.04100 R18 2.04246 -0.00011 -0.00016 0.00018 0.00002 2.04249 R19 2.04464 -0.00025 -0.00030 0.00014 -0.00016 2.04448 R20 2.04407 -0.00022 -0.00026 0.00016 -0.00011 2.04396 A1 2.03237 -0.00075 0.00011 -0.00276 -0.00307 2.02930 A2 2.05893 0.00136 0.00332 0.00288 0.00558 2.06451 A3 2.19032 -0.00058 -0.00341 0.00308 -0.00095 2.18937 A4 1.97716 0.00008 0.00047 0.00063 0.00107 1.97822 A5 1.82675 0.00045 -0.00318 -0.00004 -0.00324 1.82352 A6 1.93889 -0.00053 0.00103 0.00145 0.00254 1.94143 A7 1.92774 -0.00060 0.00411 -0.01113 -0.00705 1.92070 A8 1.98840 0.00044 -0.00343 0.00668 0.00319 1.99159 A9 1.78840 0.00016 0.00124 0.00140 0.00268 1.79107 A10 2.01121 -0.00031 0.00048 -0.00380 -0.00331 2.00790 A11 1.88366 0.00066 -0.00268 0.01744 0.01466 1.89831 A12 1.91344 -0.00048 0.00105 -0.01567 -0.01472 1.89872 A13 1.79249 0.00065 0.00395 0.00119 0.00511 1.79760 A14 1.99845 -0.00007 -0.00349 0.00501 0.00141 1.99985 A15 1.84990 -0.00030 0.00089 -0.00106 0.00000 1.84990 A16 2.00652 0.00022 -0.00049 0.00176 0.00108 2.00760 A17 2.20084 -0.00058 -0.00328 0.00107 -0.00232 2.19853 A18 2.07581 0.00036 0.00306 -0.00296 0.00000 2.07580 A19 2.03809 0.00007 0.00206 0.00343 0.00544 2.04353 A20 1.69477 -0.00014 -0.00058 -0.00370 -0.00427 1.69051 A21 1.85182 0.00059 0.00006 0.00365 0.00368 1.85550 A22 1.95971 -0.00009 0.00158 -0.00387 -0.00230 1.95741 A23 1.95880 0.00069 0.00044 -0.00244 -0.00205 1.95674 A24 2.13079 0.00008 -0.00004 0.00267 0.00264 2.13342 A25 2.19360 -0.00077 -0.00043 -0.00019 -0.00062 2.19298 A26 1.96254 0.00007 0.00010 0.00271 0.00283 1.96537 A27 2.13844 0.00060 0.00032 -0.00039 -0.00008 2.13837 A28 2.18219 -0.00067 -0.00042 -0.00237 -0.00280 2.17939 A29 2.16049 -0.00025 -0.00040 -0.00096 -0.00135 2.15913 A30 2.15744 -0.00024 -0.00075 -0.00029 -0.00103 2.15641 A31 1.96523 0.00050 0.00115 0.00123 0.00239 1.96761 A32 2.15899 -0.00027 -0.00076 -0.00026 -0.00102 2.15798 A33 2.15740 -0.00034 -0.00066 -0.00088 -0.00154 2.15586 A34 1.96676 0.00061 0.00141 0.00117 0.00258 1.96935 D1 -3.11603 -0.00034 -0.01378 -0.01174 -0.02550 -3.14153 D2 -1.01491 -0.00074 -0.01058 -0.02502 -0.03561 -1.05052 D3 0.90292 -0.00055 -0.01034 -0.02282 -0.03311 0.86981 D4 -0.03115 0.00017 -0.01350 0.04640 0.03297 0.00182 D5 2.06997 -0.00023 -0.01030 0.03312 0.02286 2.09283 D6 -2.29538 -0.00004 -0.01006 0.03533 0.02536 -2.27002 D7 -0.02498 0.00079 0.01296 0.03666 0.04964 0.02465 D8 3.11176 -0.00005 -0.00503 0.00501 -0.00020 3.11155 D9 -3.10505 0.00017 0.01241 -0.02639 -0.01379 -3.11885 D10 0.03169 -0.00067 -0.00558 -0.05804 -0.06363 -0.03194 D11 0.97222 0.00033 -0.00207 0.01077 0.00870 0.98092 D12 -1.04716 0.00032 -0.00357 0.01533 0.01178 -1.03537 D13 3.10594 0.00037 -0.00122 0.00544 0.00423 3.11018 D14 1.08656 0.00036 -0.00272 0.01000 0.00732 1.09388 D15 -1.05284 0.00069 -0.00250 0.00862 0.00605 -1.04679 D16 -3.07222 0.00067 -0.00400 0.01319 0.00914 -3.06308 D17 -0.81673 -0.00021 -0.00099 0.00504 0.00408 -0.81265 D18 2.33002 -0.00010 -0.00315 0.01317 0.01003 2.34005 D19 -3.07502 -0.00023 0.00038 -0.00290 -0.00247 -3.07748 D20 0.07173 -0.00012 -0.00177 0.00523 0.00348 0.07521 D21 1.12574 0.00017 -0.00360 0.00627 0.00272 1.12846 D22 -2.01070 0.00028 -0.00575 0.01439 0.00867 -2.00203 D23 3.12144 -0.00003 -0.00452 -0.02463 -0.02919 3.09225 D24 -0.01567 0.00074 0.01242 0.00459 0.01691 0.00124 D25 1.13045 -0.00110 -0.00792 -0.03547 -0.04341 1.08704 D26 -2.00666 -0.00032 0.00902 -0.00626 0.00268 -2.00398 D27 -0.87690 -0.00085 -0.00805 -0.03551 -0.04353 -0.92043 D28 2.26917 -0.00008 0.00889 -0.00630 0.00256 2.27174 D29 -0.97365 0.00035 -0.00648 0.02027 0.01395 -0.95970 D30 -3.10567 0.00006 -0.00782 0.01584 0.00801 -3.09766 D31 1.07519 -0.00003 -0.00613 0.01011 0.00404 1.07923 D32 0.90047 0.00079 -0.00258 0.01869 0.01597 0.91645 D33 -2.24376 0.00065 -0.00596 0.03311 0.02706 -2.21670 D34 -3.09109 -0.00015 -0.00398 0.00331 -0.00075 -3.09184 D35 0.04787 -0.00029 -0.00736 0.01773 0.01033 0.05820 D36 -1.12834 0.00042 -0.00043 0.00659 0.00613 -1.12221 D37 2.01062 0.00028 -0.00381 0.02101 0.01721 2.02783 D38 -0.01978 -0.00041 0.00712 -0.01265 -0.00547 -0.02525 D39 1.91190 0.00016 0.00736 -0.01147 -0.00408 1.90783 D40 -0.06338 -0.00004 0.00636 -0.00981 -0.00349 -0.06686 D41 3.07291 -0.00015 0.00858 -0.01817 -0.00959 3.06332 D42 3.08097 0.00010 0.00988 -0.02485 -0.01503 3.06594 D43 -0.06593 0.00000 0.01210 -0.03321 -0.02113 -0.08706 D44 3.13543 0.00031 0.00386 -0.00605 -0.00221 3.13322 D45 0.00289 -0.00011 0.00035 -0.01027 -0.00994 -0.00705 D46 -0.00916 0.00015 0.00002 0.01037 0.01042 0.00126 D47 3.14148 -0.00027 -0.00349 0.00615 0.00269 -3.13902 D48 -0.02128 0.00009 0.00811 -0.01173 -0.00359 -0.02487 D49 3.13004 0.00001 0.00635 -0.01002 -0.00365 3.12638 D50 3.12613 0.00021 0.00568 -0.00257 0.00308 3.12922 D51 -0.00574 0.00013 0.00392 -0.00087 0.00302 -0.00272 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.036737 0.001800 NO RMS Displacement 0.009956 0.001200 NO Predicted change in Energy=-1.971646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999079 -0.544544 -0.241672 2 6 0 -1.542274 -0.774367 -0.024330 3 6 0 -2.295000 1.754669 -0.151394 4 6 0 -3.398116 0.738066 -0.291455 5 1 0 -3.645684 -1.408374 -0.344158 6 1 0 -4.406184 1.082061 -0.466908 7 1 0 -2.616663 2.811413 -0.241426 8 1 0 -1.268410 -1.842169 0.008275 9 8 0 -1.373157 1.598711 -1.260378 10 8 0 -1.233264 -0.585268 -2.689815 11 16 0 -0.706907 0.063831 -1.497116 12 6 0 -1.492466 1.439571 1.110825 13 6 0 -1.032167 0.027051 1.142959 14 6 0 -0.241311 -0.497674 2.083983 15 1 0 0.073171 -1.530869 2.094897 16 1 0 0.145473 0.065570 2.921458 17 6 0 -1.263424 2.353740 2.055285 18 1 0 -0.705343 2.153729 2.960290 19 1 0 -1.617600 3.374087 1.997394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490750 0.000000 3 C 2.406296 2.641735 0.000000 4 C 1.344172 2.408933 1.506640 0.000000 5 H 1.083883 2.220042 3.444757 2.161312 0.000000 6 H 2.162526 3.441537 2.238090 1.079498 2.606855 7 H 3.377675 3.749568 1.108278 2.216290 4.344657 8 H 2.177503 1.102845 3.743879 3.359032 2.442093 9 O 2.876617 2.681029 1.450504 2.404159 3.878969 10 O 3.018802 2.689991 3.611948 3.491407 3.464012 11 S 2.683340 1.889316 2.681780 3.025032 3.483262 12 C 2.834756 2.488489 1.528575 2.467792 3.855400 13 C 2.472381 1.505007 2.500952 2.856711 3.332032 14 C 3.607791 2.492800 3.779894 4.139466 4.279603 15 H 3.983856 2.770033 4.631287 4.784619 4.449031 16 H 4.501760 3.497378 4.272164 4.830330 5.216285 17 C 4.085163 3.766644 2.508479 3.560127 5.058260 18 H 4.774354 4.264054 3.516935 4.452973 5.679221 19 H 4.719912 4.615486 2.774648 3.918887 5.698063 6 7 8 9 10 6 H 0.000000 7 H 2.498777 0.000000 8 H 4.315385 4.851388 0.000000 9 O 3.177385 2.013757 3.668802 0.000000 10 O 4.217668 4.409744 2.976697 2.613928 0.000000 11 S 3.972754 3.573952 2.492855 1.689909 1.456335 12 C 3.332687 2.230326 3.469241 2.379530 4.314165 13 C 3.884418 3.489960 2.199388 2.891784 3.886583 14 C 5.133105 4.690403 2.677903 4.106173 4.876555 15 H 5.784018 5.616852 2.500148 4.810822 5.049198 16 H 5.764708 5.017259 3.758347 4.705796 5.814713 17 C 4.225584 2.704737 4.668611 3.402313 5.581635 18 H 5.156585 3.786380 4.999864 4.309067 6.301149 19 H 4.370625 2.515361 5.593555 3.718170 6.147693 11 12 13 14 15 11 S 0.000000 12 C 3.051412 0.000000 13 C 2.660290 1.485974 0.000000 14 C 3.654632 2.503067 1.336531 0.000000 15 H 4.006763 3.499019 2.134262 1.080052 0.000000 16 H 4.500039 2.801628 2.133396 1.080838 1.799180 17 C 4.262974 1.334230 2.509840 3.029208 4.108314 18 H 4.923021 2.133098 2.816427 2.830755 3.864098 19 H 4.898853 2.131670 3.503632 4.110012 5.189105 16 17 18 19 16 H 0.000000 17 C 2.823291 0.000000 18 H 2.255173 1.081893 0.000000 19 H 3.861167 1.081619 1.802403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544711 -0.093940 1.724995 2 6 0 0.335424 0.970810 0.702820 3 6 0 -0.404305 -1.462446 -0.011904 4 6 0 0.156950 -1.333971 1.380379 5 1 0 0.988478 0.184931 2.673734 6 1 0 0.259002 -2.221521 1.986314 7 1 0 -0.678536 -2.492902 -0.313959 8 1 0 0.670043 1.967664 1.035356 9 8 0 0.628685 -1.106854 -0.966079 10 8 0 2.733002 0.301242 -0.316665 11 16 0 1.357338 0.406842 -0.782826 12 6 0 -1.516930 -0.429789 -0.191429 13 6 0 -1.070020 0.941755 0.165301 14 6 0 -1.807667 2.047111 0.022534 15 1 0 -1.467682 3.034407 0.298520 16 1 0 -2.813081 2.047250 -0.374143 17 6 0 -2.737869 -0.764972 -0.612298 18 1 0 -3.543822 -0.054625 -0.740124 19 1 0 -3.027059 -1.777129 -0.860910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6506912 0.9802173 0.8668712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1002670499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003866 0.001324 0.003000 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339188346613E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9990 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 -0.001941577 0.000872268 0.003110244 2 6 0.001837470 0.001370283 -0.002315106 3 6 0.000880218 0.000303665 -0.001456615 4 6 0.000871148 -0.000932467 -0.002096214 5 1 -0.000350923 0.000341127 -0.001307509 6 1 -0.000343712 -0.000347380 0.000402532 7 1 -0.000134543 -0.000145442 0.000261643 8 1 0.000452889 -0.000612005 0.000466209 9 8 -0.001097016 0.001659515 0.001260889 10 8 -0.000138678 0.000482244 0.000157968 11 16 -0.000204981 -0.003124895 0.000285808 12 6 -0.000093520 0.000769958 0.002024329 13 6 0.001029972 0.000282309 0.000992564 14 6 -0.000354802 0.000278470 -0.000287178 15 1 -0.000020425 0.000115284 -0.000233177 16 1 -0.000220397 0.000085548 -0.000116301 17 6 -0.000200042 -0.001072958 -0.000632790 18 1 -0.000014441 -0.000153644 -0.000247905 19 1 0.000043359 -0.000171882 -0.000269391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124895 RMS 0.001041474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801680 RMS 0.000453501 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.30D-04 DEPred=-1.97D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.5751D+00 4.3602D-01 Trust test= 6.60D-01 RLast= 1.45D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00423 0.00482 0.00925 0.01190 0.01575 Eigenvalues --- 0.02222 0.02445 0.02681 0.02687 0.02717 Eigenvalues --- 0.03061 0.04493 0.04819 0.07142 0.07225 Eigenvalues --- 0.07961 0.08863 0.10354 0.12269 0.12680 Eigenvalues --- 0.14403 0.15622 0.15903 0.15999 0.16000 Eigenvalues --- 0.16001 0.16091 0.18282 0.20704 0.24814 Eigenvalues --- 0.25021 0.26049 0.26978 0.27528 0.28945 Eigenvalues --- 0.30129 0.30875 0.31488 0.31558 0.31588 Eigenvalues --- 0.33790 0.37206 0.37230 0.37231 0.37247 Eigenvalues --- 0.38806 0.53084 0.54248 0.69688 0.73124 Eigenvalues --- 1.03516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.81100102D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75484 0.24516 Iteration 1 RMS(Cart)= 0.01825919 RMS(Int)= 0.00015203 Iteration 2 RMS(Cart)= 0.00020268 RMS(Int)= 0.00006530 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81711 0.00153 -0.00068 0.00556 0.00487 2.82198 R2 2.54012 -0.00125 -0.00105 0.00255 0.00154 2.54166 R3 2.04824 0.00006 -0.00045 0.00183 0.00138 2.04962 R4 2.08407 0.00072 -0.00059 0.00371 0.00312 2.08720 R5 3.57029 -0.00148 0.00100 -0.00632 -0.00531 3.56498 R6 2.84405 0.00058 -0.00053 0.00138 0.00081 2.84486 R7 2.84714 0.00022 -0.00042 0.00193 0.00156 2.84870 R8 2.09434 -0.00012 -0.00039 0.00151 0.00111 2.09546 R9 2.74106 -0.00110 0.00048 -0.00458 -0.00413 2.73692 R10 2.88859 0.00066 0.00064 0.00089 0.00156 2.89015 R11 2.03996 0.00014 -0.00057 0.00260 0.00203 2.04199 R12 3.19346 0.00163 -0.00068 0.00327 0.00256 3.19603 R13 2.75207 -0.00029 0.00027 -0.00138 -0.00111 2.75096 R14 2.80808 -0.00036 0.00023 -0.00087 -0.00066 2.80742 R15 2.52133 -0.00180 0.00042 -0.00292 -0.00250 2.51883 R16 2.52568 -0.00099 -0.00001 -0.00073 -0.00075 2.52493 R17 2.04100 -0.00012 -0.00004 0.00001 -0.00004 2.04096 R18 2.04249 -0.00012 -0.00001 -0.00017 -0.00018 2.04231 R19 2.04448 -0.00019 0.00004 -0.00041 -0.00037 2.04411 R20 2.04396 -0.00016 0.00003 -0.00032 -0.00029 2.04367 A1 2.02930 -0.00005 0.00075 -0.00356 -0.00275 2.02656 A2 2.06451 0.00067 -0.00137 0.00711 0.00563 2.07014 A3 2.18937 -0.00062 0.00023 -0.00352 -0.00339 2.18599 A4 1.97822 0.00025 -0.00026 0.00111 0.00085 1.97908 A5 1.82352 -0.00008 0.00079 0.00329 0.00410 1.82762 A6 1.94143 -0.00032 -0.00062 -0.00233 -0.00297 1.93846 A7 1.92070 -0.00015 0.00173 -0.00718 -0.00546 1.91524 A8 1.99159 -0.00016 -0.00078 0.00308 0.00234 1.99393 A9 1.79107 0.00047 -0.00066 0.00184 0.00117 1.79224 A10 2.00790 -0.00004 0.00081 -0.00387 -0.00310 2.00480 A11 1.89831 -0.00015 -0.00359 0.00794 0.00442 1.90273 A12 1.89872 -0.00005 0.00361 -0.01217 -0.00857 1.89015 A13 1.79760 0.00011 -0.00125 0.00617 0.00492 1.80253 A14 1.99985 -0.00005 -0.00034 0.00126 0.00092 2.00078 A15 1.84990 0.00020 0.00000 0.00328 0.00323 1.85313 A16 2.00760 0.00028 -0.00026 0.00182 0.00149 2.00909 A17 2.19853 -0.00055 0.00057 -0.00253 -0.00228 2.19624 A18 2.07580 0.00029 0.00000 0.00235 0.00203 2.07783 A19 2.04353 -0.00010 -0.00133 0.00319 0.00176 2.04529 A20 1.69051 -0.00014 0.00105 -0.00242 -0.00143 1.68908 A21 1.85550 0.00035 -0.00090 0.00725 0.00638 1.86188 A22 1.95741 -0.00016 0.00056 -0.00286 -0.00228 1.95513 A23 1.95674 0.00005 0.00050 -0.00109 -0.00069 1.95605 A24 2.13342 0.00025 -0.00065 0.00290 0.00231 2.13574 A25 2.19298 -0.00030 0.00015 -0.00183 -0.00162 2.19136 A26 1.96537 -0.00007 -0.00069 0.00048 -0.00037 1.96500 A27 2.13837 0.00020 0.00002 0.00129 0.00139 2.13975 A28 2.17939 -0.00013 0.00069 -0.00177 -0.00100 2.17839 A29 2.15913 -0.00011 0.00033 -0.00185 -0.00152 2.15761 A30 2.15641 -0.00016 0.00025 -0.00172 -0.00147 2.15494 A31 1.96761 0.00027 -0.00058 0.00357 0.00299 1.97060 A32 2.15798 -0.00012 0.00025 -0.00148 -0.00123 2.15674 A33 2.15586 -0.00020 0.00038 -0.00234 -0.00197 2.15389 A34 1.96935 0.00032 -0.00063 0.00383 0.00319 1.97254 D1 -3.14153 0.00019 0.00625 0.00921 0.01546 -3.12607 D2 -1.05052 0.00010 0.00873 0.00319 0.01192 -1.03860 D3 0.86981 0.00047 0.00812 0.00602 0.01410 0.88391 D4 0.00182 -0.00050 -0.00808 -0.01029 -0.01847 -0.01664 D5 2.09283 -0.00059 -0.00560 -0.01630 -0.02200 2.07083 D6 -2.27002 -0.00022 -0.00622 -0.01348 -0.01983 -2.28985 D7 0.02465 -0.00058 -0.01217 -0.00674 -0.01888 0.00577 D8 3.11155 -0.00007 0.00005 0.02888 0.02892 3.14047 D9 -3.11885 0.00018 0.00338 0.01435 0.01760 -3.10125 D10 -0.03194 0.00068 0.01560 0.04997 0.06540 0.03346 D11 0.98092 0.00005 -0.00213 0.01193 0.00980 0.99072 D12 -1.03537 0.00019 -0.00289 0.01395 0.01106 -1.02431 D13 3.11018 0.00023 -0.00104 0.01137 0.01032 3.12049 D14 1.09388 0.00037 -0.00179 0.01339 0.01158 1.10547 D15 -1.04679 0.00025 -0.00148 0.01251 0.01105 -1.03574 D16 -3.06308 0.00038 -0.00224 0.01453 0.01231 -3.05076 D17 -0.81265 0.00014 -0.00100 0.01405 0.01301 -0.79964 D18 2.34005 0.00003 -0.00246 0.01408 0.01161 2.35165 D19 -3.07748 0.00021 0.00060 0.01188 0.01245 -3.06503 D20 0.07521 0.00010 -0.00085 0.01192 0.01104 0.08625 D21 1.12846 0.00017 -0.00067 0.01782 0.01711 1.14558 D22 -2.00203 0.00005 -0.00212 0.01785 0.01571 -1.98632 D23 3.09225 0.00044 0.00716 0.00529 0.01249 3.10475 D24 0.00124 0.00000 -0.00415 -0.02748 -0.03169 -0.03046 D25 1.08704 0.00042 0.01064 -0.00549 0.00519 1.09223 D26 -2.00398 -0.00002 -0.00066 -0.03826 -0.03899 -2.04298 D27 -0.92043 0.00029 0.01067 -0.00712 0.00362 -0.91681 D28 2.27174 -0.00014 -0.00063 -0.03989 -0.04057 2.23117 D29 -0.95970 0.00013 -0.00342 0.02134 0.01786 -0.94184 D30 -3.09766 0.00018 -0.00196 0.01856 0.01656 -3.08110 D31 1.07923 0.00010 -0.00099 0.01279 0.01174 1.09097 D32 0.91645 0.00018 -0.00392 0.02753 0.02367 0.94011 D33 -2.21670 0.00003 -0.00663 0.03030 0.02370 -2.19300 D34 -3.09184 0.00004 0.00018 0.01243 0.01263 -3.07921 D35 0.05820 -0.00010 -0.00253 0.01519 0.01266 0.07086 D36 -1.12221 0.00027 -0.00150 0.02256 0.02107 -1.10114 D37 2.02783 0.00013 -0.00422 0.02532 0.02110 2.04893 D38 -0.02525 -0.00034 0.00134 -0.02138 -0.02008 -0.04533 D39 1.90783 -0.00007 0.00100 -0.01526 -0.01429 1.89354 D40 -0.06686 -0.00018 0.00085 -0.03013 -0.02927 -0.09613 D41 3.06332 -0.00006 0.00235 -0.03014 -0.02781 3.03551 D42 3.06594 -0.00003 0.00368 -0.03298 -0.02928 3.03666 D43 -0.08706 0.00009 0.00518 -0.03299 -0.02782 -0.11488 D44 3.13322 0.00013 0.00054 0.00272 0.00327 3.13649 D45 -0.00705 -0.00002 0.00244 -0.00673 -0.00428 -0.01134 D46 0.00126 -0.00003 -0.00255 0.00587 0.00330 0.00456 D47 -3.13902 -0.00018 -0.00066 -0.00359 -0.00425 3.13991 D48 -0.02487 0.00018 0.00088 0.00122 0.00209 -0.02278 D49 3.12638 0.00015 0.00090 0.00095 0.00183 3.12821 D50 3.12922 0.00005 -0.00076 0.00124 0.00050 3.12972 D51 -0.00272 0.00002 -0.00074 0.00097 0.00024 -0.00247 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.068225 0.001800 NO RMS Displacement 0.018267 0.001200 NO Predicted change in Energy=-1.103344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004307 -0.538734 -0.230687 2 6 0 -1.545147 -0.776953 -0.020623 3 6 0 -2.278925 1.757266 -0.162942 4 6 0 -3.390023 0.747853 -0.300774 5 1 0 -3.659362 -1.395675 -0.344452 6 1 0 -4.401451 1.097872 -0.449570 7 1 0 -2.595971 2.815584 -0.257967 8 1 0 -1.276200 -1.847631 0.014417 9 8 0 -1.349277 1.588694 -1.260650 10 8 0 -1.249272 -0.594971 -2.691534 11 16 0 -0.708114 0.042034 -1.499656 12 6 0 -1.495804 1.438307 1.111441 13 6 0 -1.026977 0.028900 1.140599 14 6 0 -0.224552 -0.488888 2.075088 15 1 0 0.096187 -1.520163 2.083324 16 1 0 0.165121 0.079507 2.907607 17 6 0 -1.288117 2.344153 2.066923 18 1 0 -0.741446 2.138619 2.977401 19 1 0 -1.644768 3.363459 2.008769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493326 0.000000 3 C 2.408813 2.642149 0.000000 4 C 1.344988 2.409789 1.507465 0.000000 5 H 1.084614 2.226564 3.446678 2.160825 0.000000 6 H 2.162961 3.443463 2.240998 1.080574 2.603752 7 H 3.379191 3.750585 1.108867 2.215370 4.344305 8 H 2.181661 1.104496 3.745957 3.362162 2.452043 9 O 2.885463 2.678119 1.448318 2.406869 3.883603 10 O 3.023090 2.693403 3.603745 3.478753 3.458100 11 S 2.687020 1.886505 2.682587 3.021281 3.480140 12 C 2.825877 2.488249 1.529400 2.461533 3.851242 13 C 2.472341 1.505436 2.500768 2.859796 3.341293 14 C 3.611942 2.493784 3.778152 4.146620 4.298181 15 H 3.991355 2.770006 4.629083 4.793900 4.473672 16 H 4.502931 3.497581 4.268080 4.835229 5.232468 17 C 4.066369 3.763671 2.509668 3.545726 5.042207 18 H 4.751904 4.258479 3.517247 4.437975 5.660404 19 H 4.700066 4.612089 2.774588 3.901448 5.678520 6 7 8 9 10 6 H 0.000000 7 H 2.499401 0.000000 8 H 4.319545 4.854026 0.000000 9 O 3.196017 2.016155 3.665988 0.000000 10 O 4.222363 4.400879 2.981954 2.612628 0.000000 11 S 3.982237 3.577482 2.487162 1.691264 1.455747 12 C 3.315937 2.232160 3.471178 2.381366 4.319447 13 C 3.880517 3.490464 2.202672 2.881464 3.888942 14 C 5.132075 4.688956 2.683004 4.087604 4.876678 15 H 5.787781 5.614985 2.504208 4.789209 5.046336 16 H 5.758584 5.013044 3.763218 4.684594 5.814276 17 C 4.192708 2.708845 4.667331 3.412800 5.593110 18 H 5.120832 3.790138 4.995540 4.316591 6.314050 19 H 4.333084 2.518540 5.591846 3.731783 6.157794 11 12 13 14 15 11 S 0.000000 12 C 3.063962 0.000000 13 C 2.659472 1.485624 0.000000 14 C 3.646163 2.501755 1.336136 0.000000 15 H 3.990627 3.497362 2.133032 1.080032 0.000000 16 H 4.493096 2.798432 2.132129 1.080743 1.800871 17 C 4.284466 1.332905 2.507323 3.026113 4.104815 18 H 4.943766 2.131032 2.811812 2.825799 3.858457 19 H 4.921202 2.129224 3.500667 4.106336 5.185195 16 17 18 19 16 H 0.000000 17 C 2.819091 0.000000 18 H 2.250929 1.081695 0.000000 19 H 3.855899 1.081465 1.804016 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529791 -0.123594 1.726606 2 6 0 0.335423 0.959078 0.716624 3 6 0 -0.404929 -1.459742 -0.046354 4 6 0 0.152676 -1.358645 1.350537 5 1 0 0.983372 0.129657 2.678718 6 1 0 0.223576 -2.252747 1.953195 7 1 0 -0.680369 -2.485385 -0.365376 8 1 0 0.673951 1.950654 1.066035 9 8 0 0.623437 -1.081683 -0.993540 10 8 0 2.738133 0.285339 -0.297023 11 16 0 1.367293 0.420368 -0.767942 12 6 0 -1.521286 -0.424814 -0.193793 13 6 0 -1.066548 0.942336 0.168414 14 6 0 -1.795877 2.052366 0.022908 15 1 0 -1.449653 3.036376 0.302771 16 1 0 -2.798677 2.058089 -0.380036 17 6 0 -2.749836 -0.752468 -0.593722 18 1 0 -3.554738 -0.037737 -0.700293 19 1 0 -3.043189 -1.761149 -0.850765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570798 0.9795783 0.8650800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1125034569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006807 0.001022 0.001874 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340018566289E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9990 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 -0.000477671 0.001828087 -0.000379275 2 6 0.000289143 0.000342216 -0.002191088 3 6 -0.000227909 -0.000137279 -0.000731171 4 6 0.000155172 -0.001904370 0.001152989 5 1 0.000246533 0.000476168 0.000023147 6 1 0.000511630 -0.000373979 -0.000924027 7 1 0.000369119 -0.000402640 0.000084243 8 1 -0.000032399 0.000153656 0.000894715 9 8 -0.001011998 0.001653842 0.000894664 10 8 -0.000440399 0.000059187 0.000070604 11 16 0.000127011 -0.001872970 0.000522249 12 6 0.000243891 0.000164996 0.000310135 13 6 0.000312742 -0.000208213 0.000533982 14 6 -0.000186625 -0.000078118 -0.000231470 15 1 0.000084484 0.000127895 -0.000043935 16 1 -0.000055233 -0.000036980 -0.000022402 17 6 0.000331783 0.000249934 -0.000092452 18 1 -0.000189210 -0.000011903 0.000060529 19 1 -0.000050063 -0.000029527 0.000068563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191088 RMS 0.000681807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113281 RMS 0.000358397 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.30D-05 DEPred=-1.10D-04 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.5751D+00 4.3741D-01 Trust test= 7.52D-01 RLast= 1.46D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00346 0.00642 0.00929 0.01406 0.01622 Eigenvalues --- 0.02259 0.02312 0.02664 0.02688 0.02708 Eigenvalues --- 0.02785 0.04452 0.05097 0.07027 0.07703 Eigenvalues --- 0.07908 0.08845 0.10424 0.12182 0.12667 Eigenvalues --- 0.14421 0.15597 0.15908 0.15997 0.16000 Eigenvalues --- 0.16001 0.16050 0.18272 0.20675 0.24805 Eigenvalues --- 0.25022 0.26195 0.27397 0.27926 0.28901 Eigenvalues --- 0.30105 0.30860 0.31520 0.31554 0.31712 Eigenvalues --- 0.33560 0.37088 0.37230 0.37231 0.37238 Eigenvalues --- 0.38722 0.53547 0.57062 0.67216 0.72458 Eigenvalues --- 1.03571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.47307763D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80914 0.20300 -0.01215 Iteration 1 RMS(Cart)= 0.01117336 RMS(Int)= 0.00006750 Iteration 2 RMS(Cart)= 0.00007346 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82198 -0.00022 -0.00090 0.00153 0.00062 2.82260 R2 2.54166 -0.00211 -0.00024 -0.00122 -0.00147 2.54019 R3 2.04962 -0.00053 -0.00024 -0.00013 -0.00037 2.04925 R4 2.08720 -0.00013 -0.00057 0.00083 0.00026 2.08746 R5 3.56498 -0.00127 0.00096 -0.00310 -0.00214 3.56284 R6 2.84486 0.00029 -0.00013 0.00089 0.00077 2.84563 R7 2.84870 0.00004 -0.00028 0.00123 0.00096 2.84965 R8 2.09546 -0.00050 -0.00019 -0.00061 -0.00080 2.09465 R9 2.73692 -0.00101 0.00076 -0.00405 -0.00328 2.73365 R10 2.89015 0.00036 -0.00033 0.00196 0.00163 2.89177 R11 2.04199 -0.00047 -0.00036 0.00055 0.00019 2.04218 R12 3.19603 0.00112 -0.00045 0.00387 0.00342 3.19944 R13 2.75096 0.00008 0.00020 -0.00069 -0.00049 2.75047 R14 2.80742 0.00019 0.00011 0.00030 0.00042 2.80784 R15 2.51883 0.00018 0.00046 -0.00046 0.00000 2.51883 R16 2.52493 -0.00031 0.00014 -0.00019 -0.00005 2.52488 R17 2.04096 -0.00010 0.00001 -0.00014 -0.00013 2.04083 R18 2.04231 -0.00006 0.00003 -0.00013 -0.00009 2.04222 R19 2.04411 -0.00004 0.00007 -0.00019 -0.00012 2.04398 R20 2.04367 -0.00002 0.00005 -0.00011 -0.00005 2.04362 A1 2.02656 0.00040 0.00049 -0.00046 0.00004 2.02660 A2 2.07014 -0.00011 -0.00101 0.00260 0.00164 2.07179 A3 2.18599 -0.00029 0.00063 -0.00226 -0.00158 2.18440 A4 1.97908 0.00018 -0.00015 0.00030 0.00016 1.97924 A5 1.82762 -0.00031 -0.00082 -0.00100 -0.00183 1.82579 A6 1.93846 0.00001 0.00060 0.00072 0.00132 1.93978 A7 1.91524 0.00016 0.00096 0.00129 0.00225 1.91749 A8 1.99393 -0.00041 -0.00041 -0.00192 -0.00233 1.99160 A9 1.79224 0.00040 -0.00019 0.00076 0.00058 1.79282 A10 2.00480 0.00027 0.00055 0.00012 0.00067 2.00547 A11 1.90273 -0.00034 -0.00066 0.00065 -0.00002 1.90271 A12 1.89015 0.00011 0.00146 -0.00244 -0.00098 1.88917 A13 1.80253 -0.00022 -0.00088 0.00001 -0.00086 1.80166 A14 2.00078 -0.00017 -0.00016 0.00046 0.00031 2.00108 A15 1.85313 0.00032 -0.00062 0.00158 0.00096 1.85408 A16 2.00909 0.00019 -0.00027 0.00058 0.00030 2.00939 A17 2.19624 -0.00032 0.00041 -0.00185 -0.00144 2.19481 A18 2.07783 0.00013 -0.00039 0.00121 0.00082 2.07866 A19 2.04529 -0.00026 -0.00027 0.00037 0.00010 2.04539 A20 1.68908 -0.00012 0.00022 -0.00108 -0.00087 1.68821 A21 1.86188 -0.00027 -0.00117 0.00101 -0.00016 1.86172 A22 1.95513 -0.00010 0.00041 -0.00230 -0.00189 1.95324 A23 1.95605 -0.00029 0.00011 -0.00126 -0.00116 1.95489 A24 2.13574 0.00005 -0.00041 0.00124 0.00084 2.13657 A25 2.19136 0.00024 0.00030 0.00003 0.00033 2.19169 A26 1.96500 -0.00013 0.00011 -0.00012 0.00000 1.96500 A27 2.13975 -0.00007 -0.00027 0.00019 -0.00008 2.13967 A28 2.17839 0.00020 0.00016 -0.00009 0.00007 2.17846 A29 2.15761 0.00004 0.00027 -0.00035 -0.00007 2.15754 A30 2.15494 -0.00003 0.00027 -0.00055 -0.00028 2.15466 A31 1.97060 -0.00002 -0.00054 0.00091 0.00037 1.97097 A32 2.15674 0.00002 0.00022 -0.00024 -0.00002 2.15672 A33 2.15389 0.00002 0.00036 -0.00063 -0.00027 2.15362 A34 1.97254 -0.00005 -0.00058 0.00088 0.00030 1.97284 D1 -3.12607 -0.00036 -0.00326 0.00418 0.00092 -3.12515 D2 -1.03860 -0.00027 -0.00271 0.00527 0.00257 -1.03603 D3 0.88391 0.00004 -0.00309 0.00595 0.00286 0.88676 D4 -0.01664 -0.00035 0.00392 0.00034 0.00429 -0.01235 D5 2.07083 -0.00025 0.00448 0.00143 0.00594 2.07677 D6 -2.28985 0.00005 0.00409 0.00211 0.00623 -2.28362 D7 0.00577 -0.00010 0.00421 -0.01170 -0.00751 -0.00174 D8 3.14047 -0.00034 -0.00552 -0.02333 -0.02883 3.11164 D9 -3.10125 -0.00012 -0.00353 -0.00768 -0.01119 -3.11244 D10 0.03346 -0.00036 -0.01326 -0.01931 -0.03252 0.00094 D11 0.99072 -0.00001 -0.00176 0.00851 0.00675 0.99746 D12 -1.02431 0.00022 -0.00197 0.01114 0.00917 -1.01514 D13 3.12049 0.00011 -0.00192 0.00897 0.00706 3.12755 D14 1.10547 0.00034 -0.00212 0.01160 0.00948 1.11495 D15 -1.03574 -0.00006 -0.00204 0.00779 0.00576 -1.02998 D16 -3.05076 0.00017 -0.00224 0.01042 0.00818 -3.04258 D17 -0.79964 0.00025 -0.00243 0.01114 0.00871 -0.79093 D18 2.35165 0.00017 -0.00209 0.01238 0.01030 2.36195 D19 -3.06503 0.00034 -0.00241 0.01174 0.00934 -3.05570 D20 0.08625 0.00026 -0.00207 0.01298 0.01092 0.09718 D21 1.14558 0.00009 -0.00323 0.01066 0.00743 1.15300 D22 -1.98632 0.00001 -0.00289 0.01191 0.00901 -1.97731 D23 3.10475 -0.00003 -0.00274 0.00597 0.00322 3.10797 D24 -0.03046 0.00020 0.00625 0.01677 0.02304 -0.00741 D25 1.09223 0.00031 -0.00152 0.00545 0.00392 1.09615 D26 -2.04298 0.00054 0.00747 0.01624 0.02374 -2.01924 D27 -0.91681 0.00005 -0.00122 0.00456 0.00333 -0.91349 D28 2.23117 0.00028 0.00777 0.01535 0.02315 2.25431 D29 -0.94184 0.00011 -0.00324 0.01141 0.00817 -0.93367 D30 -3.08110 0.00009 -0.00306 0.01094 0.00788 -3.07322 D31 1.09097 0.00024 -0.00219 0.00971 0.00752 1.09849 D32 0.94011 -0.00032 -0.00432 0.01212 0.00780 0.94792 D33 -2.19300 -0.00021 -0.00419 0.01119 0.00700 -2.18600 D34 -3.07921 0.00001 -0.00242 0.01052 0.00811 -3.07110 D35 0.07086 0.00011 -0.00229 0.00959 0.00731 0.07817 D36 -1.10114 -0.00014 -0.00395 0.01176 0.00781 -1.09333 D37 2.04893 -0.00004 -0.00382 0.01082 0.00701 2.05594 D38 -0.04533 -0.00007 0.00377 -0.01441 -0.01065 -0.05598 D39 1.89354 -0.00045 0.00268 -0.01446 -0.01178 1.88176 D40 -0.09613 0.00006 0.00554 -0.01825 -0.01270 -0.10883 D41 3.03551 0.00014 0.00519 -0.01953 -0.01433 3.02118 D42 3.03666 -0.00005 0.00541 -0.01728 -0.01187 3.02479 D43 -0.11488 0.00003 0.00505 -0.01855 -0.01350 -0.12838 D44 3.13649 -0.00022 -0.00065 -0.00181 -0.00246 3.13403 D45 -0.01134 0.00001 0.00070 -0.00058 0.00012 -0.01122 D46 0.00456 -0.00010 -0.00050 -0.00287 -0.00337 0.00118 D47 3.13991 0.00013 0.00084 -0.00163 -0.00079 3.13912 D48 -0.02278 0.00015 -0.00044 0.00136 0.00092 -0.02186 D49 3.12821 0.00008 -0.00039 -0.00074 -0.00113 3.12708 D50 3.12972 0.00006 -0.00006 0.00276 0.00270 3.13242 D51 -0.00247 -0.00001 -0.00001 0.00066 0.00065 -0.00182 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.058063 0.001800 NO RMS Displacement 0.011171 0.001200 NO Predicted change in Energy=-4.246009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006342 -0.535693 -0.227782 2 6 0 -1.547558 -0.778033 -0.017467 3 6 0 -2.273741 1.758159 -0.164211 4 6 0 -3.387255 0.751093 -0.305209 5 1 0 -3.666352 -1.389689 -0.332867 6 1 0 -4.394233 1.102082 -0.480296 7 1 0 -2.586808 2.816963 -0.262011 8 1 0 -1.282154 -1.849551 0.022865 9 8 0 -1.341594 1.586313 -1.256995 10 8 0 -1.266424 -0.597416 -2.688730 11 16 0 -0.712068 0.033531 -1.500016 12 6 0 -1.497164 1.437674 1.114819 13 6 0 -1.024369 0.029301 1.141002 14 6 0 -0.213543 -0.486054 2.069529 15 1 0 0.111775 -1.515843 2.074275 16 1 0 0.180350 0.083728 2.899045 17 6 0 -1.297282 2.340712 2.074615 18 1 0 -0.757442 2.132700 2.988522 19 1 0 -1.656200 3.359257 2.017627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493657 0.000000 3 C 2.408839 2.642185 0.000000 4 C 1.344213 2.409461 1.507971 0.000000 5 H 1.084419 2.227754 3.446267 2.159075 0.000000 6 H 2.161554 3.442760 2.242060 1.080673 2.600090 7 H 3.378977 3.750179 1.108442 2.215943 4.343542 8 H 2.182171 1.104635 3.746173 3.361909 2.454061 9 O 2.886793 2.677495 1.446584 2.405871 3.887814 10 O 3.014529 2.692082 3.596751 3.463751 3.455060 11 S 2.684453 1.885373 2.682823 3.016468 3.480745 12 C 2.823893 2.488768 1.530261 2.461771 3.846446 13 C 2.474066 1.505843 2.500691 2.862820 3.341540 14 C 3.616604 2.494072 3.777631 4.152391 4.302319 15 H 3.997851 2.770042 4.628239 4.800432 4.481572 16 H 4.507298 3.497762 4.267296 4.841531 5.235774 17 C 4.061481 3.763776 2.511012 3.543789 5.032331 18 H 4.745786 4.258241 3.518404 4.435472 5.648062 19 H 4.694186 4.612003 2.775840 3.898030 5.667276 6 7 8 9 10 6 H 0.000000 7 H 2.501049 0.000000 8 H 4.318604 4.853827 0.000000 9 O 3.186902 2.013717 3.666979 0.000000 10 O 4.189113 4.392080 2.986776 2.612314 0.000000 11 S 3.967363 3.576983 2.488003 1.693072 1.455488 12 C 3.324157 2.232806 3.470510 2.381554 4.319932 13 C 3.890430 3.490089 2.201538 2.876683 3.888214 14 C 5.148004 4.688111 2.681397 4.078353 4.874626 15 H 5.803746 5.613715 2.502536 4.778390 5.042733 16 H 5.777871 5.011987 3.761503 4.674050 5.812085 17 C 4.201533 2.710999 4.665641 3.416242 5.596695 18 H 5.130411 3.792197 4.992872 4.320207 6.320109 19 H 4.339502 2.521281 5.590230 3.737039 6.160923 11 12 13 14 15 11 S 0.000000 12 C 3.070074 0.000000 13 C 2.659422 1.485845 0.000000 14 C 3.641448 2.501975 1.336111 0.000000 15 H 3.981813 3.497500 2.132907 1.079963 0.000000 16 H 4.488949 2.798336 2.131907 1.080695 1.800993 17 C 4.294595 1.332906 2.507735 3.027395 4.105905 18 H 4.955355 2.130965 2.812271 2.828117 3.860473 19 H 4.932104 2.129046 3.500898 4.107356 5.186092 16 17 18 19 16 H 0.000000 17 C 2.820826 0.000000 18 H 2.255160 1.081629 0.000000 19 H 3.857319 1.081437 1.804119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531132 -0.134358 1.723502 2 6 0 0.334673 0.955608 0.721310 3 6 0 -0.403643 -1.458525 -0.058429 4 6 0 0.160057 -1.367245 1.337238 5 1 0 0.978407 0.112119 2.680141 6 1 0 0.256926 -2.268967 1.924918 7 1 0 -0.677289 -2.481706 -0.385327 8 1 0 0.669272 1.945807 1.078754 9 8 0 0.618333 -1.070559 -1.005875 10 8 0 2.736599 0.279911 -0.289378 11 16 0 1.368714 0.427781 -0.764216 12 6 0 -1.524303 -0.424959 -0.190946 13 6 0 -1.067097 0.941572 0.171393 14 6 0 -1.793241 2.053292 0.023119 15 1 0 -1.444306 3.036861 0.300890 16 1 0 -2.795133 2.060842 -0.381918 17 6 0 -2.756321 -0.752757 -0.579943 18 1 0 -3.563757 -0.039154 -0.673435 19 1 0 -3.050551 -1.760893 -0.838003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6602899 0.9799718 0.8643928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1503525062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002558 -0.000641 -0.000051 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340528767190E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9990 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 -0.000230497 0.001116054 0.000174037 2 6 0.000190186 0.000235275 -0.001475324 3 6 -0.000536876 -0.000327858 0.000088803 4 6 0.000103547 -0.000940272 -0.000080748 5 1 0.000396845 0.000240365 -0.000315879 6 1 0.000414695 -0.000211144 0.000020704 7 1 0.000190890 -0.000188618 0.000252601 8 1 -0.000077174 0.000189231 0.000723483 9 8 -0.000234515 0.001004123 0.000132820 10 8 -0.000428252 -0.000082264 -0.000246177 11 16 0.000113031 -0.001227789 0.000765628 12 6 0.000253343 0.000132981 -0.000111469 13 6 0.000016816 -0.000062550 0.000424286 14 6 -0.000145782 -0.000024109 -0.000332342 15 1 0.000051314 0.000088363 0.000021358 16 1 -0.000058062 -0.000043156 0.000023083 17 6 0.000122030 0.000102671 -0.000173337 18 1 -0.000113702 0.000011265 0.000037392 19 1 -0.000027836 -0.000012568 0.000071081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475324 RMS 0.000420455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183357 RMS 0.000231870 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.10D-05 DEPred=-4.25D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 3.5751D+00 2.3818D-01 Trust test= 1.20D+00 RLast= 7.94D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00344 0.00866 0.00927 0.01394 0.01438 Eigenvalues --- 0.02067 0.02261 0.02520 0.02692 0.02695 Eigenvalues --- 0.02743 0.04413 0.04980 0.06926 0.07878 Eigenvalues --- 0.08077 0.08824 0.10536 0.12141 0.12669 Eigenvalues --- 0.14537 0.15572 0.15910 0.15998 0.16000 Eigenvalues --- 0.16003 0.16177 0.18371 0.20668 0.24904 Eigenvalues --- 0.25028 0.26120 0.27392 0.27595 0.29004 Eigenvalues --- 0.30189 0.30853 0.31426 0.31553 0.31682 Eigenvalues --- 0.35093 0.37220 0.37230 0.37233 0.37260 Eigenvalues --- 0.38544 0.53394 0.55890 0.63004 0.70501 Eigenvalues --- 1.04005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.19929001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32866 -0.24902 -0.09150 0.01186 Iteration 1 RMS(Cart)= 0.00876382 RMS(Int)= 0.00003593 Iteration 2 RMS(Cart)= 0.00004188 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82260 -0.00037 0.00056 -0.00145 -0.00090 2.82171 R2 2.54019 -0.00118 -0.00041 -0.00144 -0.00184 2.53835 R3 2.04925 -0.00040 -0.00003 -0.00094 -0.00097 2.04828 R4 2.08746 -0.00018 0.00031 -0.00044 -0.00014 2.08732 R5 3.56284 -0.00095 -0.00108 -0.00251 -0.00359 3.55925 R6 2.84563 0.00006 0.00029 0.00059 0.00088 2.84651 R7 2.84965 -0.00019 0.00042 0.00001 0.00043 2.85009 R8 2.09465 -0.00026 -0.00019 -0.00083 -0.00102 2.09363 R9 2.73365 -0.00011 -0.00138 -0.00105 -0.00243 2.73122 R10 2.89177 -0.00011 0.00069 -0.00057 0.00012 2.89189 R11 2.04218 -0.00046 0.00020 -0.00080 -0.00061 2.04157 R12 3.19944 0.00073 0.00129 0.00309 0.00438 3.20383 R13 2.75047 0.00040 -0.00024 0.00008 -0.00015 2.75032 R14 2.80784 -0.00001 0.00010 -0.00007 0.00002 2.80786 R15 2.51883 0.00002 -0.00018 0.00037 0.00019 2.51902 R16 2.52488 -0.00030 -0.00008 -0.00016 -0.00023 2.52465 R17 2.04083 -0.00007 -0.00005 -0.00016 -0.00020 2.04063 R18 2.04222 -0.00003 -0.00004 -0.00003 -0.00008 2.04214 R19 2.04398 -0.00003 -0.00007 -0.00006 -0.00013 2.04385 R20 2.04362 -0.00001 -0.00004 0.00002 -0.00002 2.04360 A1 2.02660 0.00031 -0.00017 0.00031 0.00011 2.02671 A2 2.07179 -0.00029 0.00092 -0.00059 0.00030 2.07209 A3 2.18440 -0.00003 -0.00078 0.00005 -0.00076 2.18365 A4 1.97924 0.00011 0.00011 -0.00050 -0.00038 1.97886 A5 1.82579 -0.00020 -0.00024 -0.00410 -0.00434 1.82144 A6 1.93978 -0.00003 0.00017 0.00213 0.00229 1.94207 A7 1.91749 0.00010 0.00039 0.00486 0.00526 1.92274 A8 1.99160 -0.00026 -0.00062 -0.00431 -0.00493 1.98667 A9 1.79282 0.00030 0.00025 0.00237 0.00263 1.79544 A10 2.00547 0.00018 0.00001 0.00096 0.00096 2.00643 A11 1.90271 -0.00021 0.00017 0.00108 0.00125 1.90396 A12 1.88917 0.00011 -0.00083 -0.00017 -0.00100 1.88816 A13 1.80166 -0.00003 0.00005 0.00103 0.00108 1.80275 A14 2.00108 -0.00023 0.00016 -0.00220 -0.00203 1.99905 A15 1.85408 0.00016 0.00057 -0.00059 -0.00003 1.85405 A16 2.00939 0.00004 0.00020 0.00005 0.00023 2.00962 A17 2.19481 -0.00008 -0.00063 -0.00059 -0.00126 2.19355 A18 2.07866 0.00004 0.00043 0.00045 0.00085 2.07950 A19 2.04539 -0.00033 0.00011 -0.00016 -0.00010 2.04530 A20 1.68821 0.00000 -0.00035 -0.00096 -0.00135 1.68686 A21 1.86172 -0.00016 0.00041 -0.00123 -0.00081 1.86091 A22 1.95324 -0.00008 -0.00078 -0.00206 -0.00284 1.95040 A23 1.95489 -0.00008 -0.00041 -0.00108 -0.00153 1.95336 A24 2.13657 -0.00009 0.00043 0.00015 0.00059 2.13716 A25 2.19169 0.00017 -0.00001 0.00090 0.00090 2.19260 A26 1.96500 -0.00009 -0.00006 0.00066 0.00056 1.96555 A27 2.13967 -0.00006 0.00009 -0.00075 -0.00065 2.13902 A28 2.17846 0.00015 -0.00002 0.00005 0.00004 2.17850 A29 2.15754 0.00007 -0.00013 0.00040 0.00027 2.15781 A30 2.15466 -0.00002 -0.00020 -0.00024 -0.00043 2.15423 A31 1.97097 -0.00005 0.00033 -0.00017 0.00016 1.97113 A32 2.15672 0.00002 -0.00009 0.00012 0.00002 2.15674 A33 2.15362 0.00004 -0.00023 0.00014 -0.00010 2.15352 A34 1.97284 -0.00006 0.00032 -0.00024 0.00008 1.97292 D1 -3.12515 -0.00034 0.00184 -0.01186 -0.01002 -3.13517 D2 -1.03603 -0.00029 0.00222 -0.00885 -0.00663 -1.04266 D3 0.88676 -0.00005 0.00245 -0.00731 -0.00486 0.88191 D4 -0.01235 -0.00034 -0.00045 -0.02003 -0.02050 -0.03285 D5 2.07677 -0.00028 -0.00007 -0.01703 -0.01710 2.05966 D6 -2.28362 -0.00004 0.00017 -0.01548 -0.01533 -2.29895 D7 -0.00174 -0.00004 -0.00456 0.00808 0.00352 0.00179 D8 3.11164 0.00004 -0.00717 0.00388 -0.00328 3.10836 D9 -3.11244 -0.00004 -0.00211 0.01686 0.01473 -3.09771 D10 0.00094 0.00004 -0.00472 0.01266 0.00793 0.00886 D11 0.99746 0.00003 0.00289 0.00611 0.00899 1.00646 D12 -1.01514 0.00016 0.00376 0.00904 0.01279 -1.00235 D13 3.12755 0.00010 0.00309 0.00570 0.00878 3.13633 D14 1.11495 0.00023 0.00395 0.00863 0.01258 1.12753 D15 -1.02998 0.00002 0.00270 0.00437 0.00708 -1.02290 D16 -3.04258 0.00015 0.00356 0.00730 0.01088 -3.03170 D17 -0.79093 0.00015 0.00385 0.00240 0.00625 -0.78468 D18 2.36195 0.00010 0.00419 0.00625 0.01044 2.37239 D19 -3.05570 0.00025 0.00409 0.00494 0.00902 -3.04668 D20 0.09718 0.00021 0.00443 0.00880 0.01322 0.11040 D21 1.15300 0.00007 0.00377 -0.00025 0.00351 1.15652 D22 -1.97731 0.00002 0.00411 0.00360 0.00771 -1.96960 D23 3.10797 0.00014 0.00240 -0.00325 -0.00085 3.10712 D24 -0.00741 0.00006 0.00485 0.00067 0.00551 -0.00190 D25 1.09615 0.00021 0.00222 -0.00585 -0.00364 1.09251 D26 -2.01924 0.00013 0.00467 -0.00193 0.00272 -2.01651 D27 -0.91349 0.00007 0.00190 -0.00563 -0.00372 -0.91721 D28 2.25431 -0.00001 0.00435 -0.00171 0.00264 2.25695 D29 -0.93367 0.00003 0.00394 0.00542 0.00936 -0.92431 D30 -3.07322 -0.00005 0.00381 0.00318 0.00699 -3.06623 D31 1.09849 0.00015 0.00336 0.00544 0.00879 1.10728 D32 0.94792 -0.00025 0.00426 0.00041 0.00467 0.95259 D33 -2.18600 -0.00012 0.00387 0.00482 0.00868 -2.17732 D34 -3.07110 -0.00009 0.00368 -0.00021 0.00348 -3.06762 D35 0.07817 0.00004 0.00329 0.00420 0.00749 0.08565 D36 -1.09333 -0.00014 0.00417 -0.00046 0.00373 -1.08960 D37 2.05594 -0.00001 0.00378 0.00395 0.00774 2.06368 D38 -0.05598 -0.00006 -0.00503 -0.00583 -0.01088 -0.06685 D39 1.88176 -0.00027 -0.00496 -0.00824 -0.01321 1.86855 D40 -0.10883 0.00012 -0.00647 -0.00015 -0.00662 -0.11545 D41 3.02118 0.00017 -0.00681 -0.00412 -0.01093 3.01025 D42 3.02479 -0.00002 -0.00605 -0.00473 -0.01078 3.01401 D43 -0.12838 0.00003 -0.00640 -0.00870 -0.01510 -0.14348 D44 3.13403 -0.00017 -0.00052 -0.00645 -0.00697 3.12706 D45 -0.01122 -0.00003 -0.00018 -0.00129 -0.00148 -0.01269 D46 0.00118 -0.00002 -0.00097 -0.00141 -0.00238 -0.00120 D47 3.13912 0.00012 -0.00063 0.00374 0.00311 -3.14095 D48 -0.02186 0.00007 0.00051 -0.00071 -0.00020 -0.02206 D49 3.12708 0.00009 -0.00018 -0.00032 -0.00050 3.12658 D50 3.13242 0.00002 0.00089 0.00363 0.00452 3.13694 D51 -0.00182 0.00003 0.00020 0.00402 0.00422 0.00239 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.038649 0.001800 NO RMS Displacement 0.008761 0.001200 NO Predicted change in Energy=-2.440520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006186 -0.533348 -0.228892 2 6 0 -1.549028 -0.778939 -0.014489 3 6 0 -2.268218 1.758341 -0.165672 4 6 0 -3.383976 0.753349 -0.306195 5 1 0 -3.666170 -1.385059 -0.346612 6 1 0 -4.389348 1.105137 -0.486828 7 1 0 -2.577892 2.817521 -0.264088 8 1 0 -1.287932 -1.851028 0.035605 9 8 0 -1.334048 1.582781 -1.254427 10 8 0 -1.286876 -0.601550 -2.685403 11 16 0 -0.716343 0.023335 -1.501250 12 6 0 -1.496015 1.438470 1.116232 13 6 0 -1.022808 0.030217 1.141938 14 6 0 -0.205409 -0.483118 2.065632 15 1 0 0.123415 -1.511687 2.068101 16 1 0 0.191034 0.087766 2.893120 17 6 0 -1.304041 2.339820 2.079362 18 1 0 -0.772753 2.129854 2.997739 19 1 0 -1.665810 3.357372 2.022841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493182 0.000000 3 C 2.408409 2.641568 0.000000 4 C 1.343238 2.408325 1.508201 0.000000 5 H 1.083904 2.227100 3.444993 2.157326 0.000000 6 H 2.159699 3.440968 2.242545 1.080351 2.596868 7 H 3.378312 3.749051 1.107901 2.216382 4.341986 8 H 2.181430 1.104561 3.745533 3.360506 2.453412 9 O 2.885441 2.676076 1.445297 2.406098 3.882138 10 O 2.999187 2.689605 3.589034 3.448798 3.427079 11 S 2.678092 1.883472 2.683716 3.012862 3.466734 12 C 2.824543 2.489627 1.530325 2.461115 3.849909 13 C 2.476000 1.506308 2.499461 2.862713 3.347559 14 C 3.621011 2.493938 3.775982 4.154239 4.313847 15 H 4.003465 2.769687 4.626309 4.803068 4.495311 16 H 4.511647 3.497596 4.265554 4.843481 5.248151 17 C 4.059609 3.764423 2.511559 3.540325 5.033858 18 H 4.742575 4.258778 3.518751 4.430489 5.648996 19 H 4.690907 4.612311 2.776577 3.893255 5.666250 6 7 8 9 10 6 H 0.000000 7 H 2.502648 0.000000 8 H 4.316321 4.852747 0.000000 9 O 3.186254 2.013083 3.668426 0.000000 10 O 4.167955 4.384009 2.994174 2.611746 0.000000 11 S 3.961101 3.578185 2.490356 1.695392 1.455406 12 C 3.324499 2.231036 3.468696 2.380564 4.319473 13 C 3.891263 3.487730 2.198487 2.872263 3.888110 14 C 5.151985 4.685134 2.676573 4.069958 4.874005 15 H 5.808654 5.610544 2.497618 4.768556 5.041137 16 H 5.782645 5.008640 3.756548 4.665093 5.811995 17 C 4.198678 2.709733 4.662661 3.418795 5.599547 18 H 5.125623 3.790900 4.988694 4.323801 6.326373 19 H 4.334589 2.520590 5.587425 3.741620 6.163133 11 12 13 14 15 11 S 0.000000 12 C 3.075989 0.000000 13 C 2.660905 1.485854 0.000000 14 C 3.638708 2.501904 1.335988 0.000000 15 H 3.975142 3.497432 2.132855 1.079855 0.000000 16 H 4.487535 2.797832 2.131515 1.080653 1.800966 17 C 4.304912 1.333005 2.508410 3.029217 4.107537 18 H 4.968048 2.131006 2.813361 2.831665 3.863698 19 H 4.943329 2.129073 3.501342 4.109010 5.187592 16 17 18 19 16 H 0.000000 17 C 2.822977 0.000000 18 H 2.260521 1.081559 0.000000 19 H 3.859479 1.081427 1.804100 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537260 -0.141192 1.717576 2 6 0 0.334972 0.953617 0.722555 3 6 0 -0.403846 -1.456491 -0.067009 4 6 0 0.164015 -1.371190 1.327598 5 1 0 0.999080 0.098020 2.668548 6 1 0 0.267492 -2.275336 1.909809 7 1 0 -0.678864 -2.477338 -0.398189 8 1 0 0.662676 1.943407 1.087217 9 8 0 0.612229 -1.061769 -1.016046 10 8 0 2.734936 0.270726 -0.281341 11 16 0 1.370770 0.433011 -0.761885 12 6 0 -1.527224 -0.424506 -0.189171 13 6 0 -1.067797 0.941102 0.173876 14 6 0 -1.790739 2.054414 0.023040 15 1 0 -1.438963 3.037769 0.297546 16 1 0 -2.792806 2.063305 -0.381427 17 6 0 -2.762779 -0.753463 -0.566127 18 1 0 -3.573189 -0.041684 -0.645966 19 1 0 -3.058230 -1.761713 -0.822302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649473 0.9802308 0.8637344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2228548747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001583 -0.000823 0.000296 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340779514797E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9990 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 -0.000165445 0.000244221 -0.000078453 2 6 0.000442047 -0.000025206 -0.000674741 3 6 -0.000589278 -0.000224506 0.000900999 4 6 -0.000139786 0.000211103 -0.000588851 5 1 0.000148036 -0.000096898 0.000139249 6 1 0.000217996 0.000018029 0.000126059 7 1 -0.000002686 0.000066056 0.000084476 8 1 0.000000649 0.000049691 0.000326691 9 8 0.000239881 0.000296644 -0.000525331 10 8 -0.000315166 -0.000209041 -0.000512650 11 16 0.000149046 -0.000349559 0.000842601 12 6 0.000040544 -0.000067058 0.000166047 13 6 0.000124560 0.000215698 0.000073538 14 6 -0.000130575 -0.000023811 -0.000207689 15 1 0.000016707 0.000028038 0.000078975 16 1 -0.000008131 -0.000030323 0.000048352 17 6 -0.000170541 -0.000170118 -0.000176386 18 1 0.000061041 0.000052729 -0.000036564 19 1 0.000081101 0.000014310 0.000013677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900999 RMS 0.000282785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630405 RMS 0.000135275 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.51D-05 DEPred=-2.44D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 3.5751D+00 1.9277D-01 Trust test= 1.03D+00 RLast= 6.43D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00911 0.00931 0.01280 0.01473 Eigenvalues --- 0.02050 0.02318 0.02504 0.02694 0.02700 Eigenvalues --- 0.02850 0.04309 0.04967 0.06824 0.07824 Eigenvalues --- 0.07947 0.08806 0.10517 0.12134 0.12654 Eigenvalues --- 0.14510 0.15652 0.15912 0.15997 0.15999 Eigenvalues --- 0.16007 0.16230 0.18566 0.20651 0.24901 Eigenvalues --- 0.25026 0.26037 0.27530 0.27635 0.29016 Eigenvalues --- 0.30271 0.30874 0.31424 0.31564 0.31722 Eigenvalues --- 0.35099 0.37228 0.37230 0.37232 0.37551 Eigenvalues --- 0.39596 0.53455 0.56124 0.60776 0.71264 Eigenvalues --- 1.04630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.88136886D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97963 0.13658 -0.11926 -0.04650 0.04955 Iteration 1 RMS(Cart)= 0.00192434 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82171 0.00014 -0.00006 0.00056 0.00049 2.82220 R2 2.53835 0.00008 -0.00035 0.00018 -0.00017 2.53818 R3 2.04828 -0.00003 -0.00012 -0.00010 -0.00021 2.04807 R4 2.08732 -0.00003 -0.00010 0.00008 -0.00002 2.08730 R5 3.55925 -0.00044 0.00004 -0.00160 -0.00156 3.55769 R6 2.84651 0.00004 -0.00004 0.00018 0.00014 2.84665 R7 2.85009 -0.00021 0.00001 -0.00068 -0.00067 2.84942 R8 2.09363 0.00006 -0.00016 0.00017 0.00001 2.09364 R9 2.73122 0.00058 -0.00022 0.00137 0.00115 2.73237 R10 2.89189 -0.00005 0.00031 -0.00057 -0.00025 2.89164 R11 2.04157 -0.00022 -0.00009 -0.00063 -0.00071 2.04085 R12 3.20383 0.00032 0.00016 0.00075 0.00091 3.20474 R13 2.75032 0.00063 0.00000 0.00050 0.00050 2.75082 R14 2.80786 -0.00013 0.00010 -0.00096 -0.00086 2.80700 R15 2.51902 -0.00022 0.00009 -0.00054 -0.00045 2.51856 R16 2.52465 -0.00012 0.00000 -0.00031 -0.00031 2.52434 R17 2.04063 -0.00002 -0.00002 -0.00009 -0.00010 2.04052 R18 2.04214 0.00002 -0.00001 0.00002 0.00001 2.04215 R19 2.04385 -0.00001 0.00000 -0.00007 -0.00008 2.04377 R20 2.04360 -0.00001 0.00000 -0.00006 -0.00006 2.04354 A1 2.02671 0.00010 0.00016 0.00026 0.00042 2.02713 A2 2.07209 -0.00025 -0.00011 -0.00100 -0.00112 2.07096 A3 2.18365 0.00015 -0.00011 0.00082 0.00070 2.18435 A4 1.97886 0.00007 -0.00003 -0.00008 -0.00011 1.97874 A5 1.82144 -0.00007 0.00002 -0.00095 -0.00092 1.82052 A6 1.94207 -0.00007 -0.00001 -0.00012 -0.00013 1.94194 A7 1.92274 0.00005 0.00052 0.00270 0.00322 1.92597 A8 1.98667 -0.00011 -0.00034 -0.00233 -0.00266 1.98401 A9 1.79544 0.00014 -0.00012 0.00115 0.00102 1.79646 A10 2.00643 -0.00003 0.00023 -0.00011 0.00013 2.00656 A11 1.90396 -0.00012 -0.00077 -0.00062 -0.00138 1.90259 A12 1.88816 0.00017 0.00066 0.00083 0.00150 1.88966 A13 1.80275 0.00005 -0.00039 0.00126 0.00087 1.80361 A14 1.99905 -0.00006 0.00000 -0.00132 -0.00130 1.99775 A15 1.85405 -0.00003 0.00010 -0.00004 0.00005 1.85411 A16 2.00962 -0.00010 -0.00003 -0.00050 -0.00052 2.00909 A17 2.19355 0.00015 -0.00002 0.00057 0.00053 2.19408 A18 2.07950 -0.00004 0.00007 -0.00002 0.00004 2.07954 A19 2.04530 -0.00020 -0.00026 -0.00026 -0.00053 2.04477 A20 1.68686 0.00008 0.00014 -0.00017 -0.00003 1.68683 A21 1.86091 0.00000 -0.00020 0.00033 0.00013 1.86103 A22 1.95040 -0.00003 -0.00004 -0.00075 -0.00079 1.94961 A23 1.95336 0.00005 0.00000 -0.00001 0.00000 1.95336 A24 2.13716 -0.00007 -0.00005 -0.00008 -0.00014 2.13703 A25 2.19260 0.00002 0.00006 0.00011 0.00017 2.19276 A26 1.96555 0.00003 -0.00015 0.00020 0.00004 1.96560 A27 2.13902 -0.00005 0.00000 -0.00015 -0.00015 2.13887 A28 2.17850 0.00003 0.00015 -0.00002 0.00013 2.17863 A29 2.15781 0.00008 0.00006 0.00038 0.00044 2.15825 A30 2.15423 0.00000 0.00003 -0.00020 -0.00017 2.15405 A31 1.97113 -0.00008 -0.00009 -0.00019 -0.00027 1.97086 A32 2.15674 0.00001 0.00005 -0.00007 -0.00003 2.15672 A33 2.15352 0.00004 0.00005 0.00011 0.00016 2.15368 A34 1.97292 -0.00005 -0.00010 -0.00003 -0.00013 1.97279 D1 -3.13517 -0.00017 0.00153 -0.00343 -0.00190 -3.13707 D2 -1.04266 -0.00012 0.00216 -0.00080 0.00136 -1.04130 D3 0.88191 -0.00002 0.00203 -0.00001 0.00201 0.88392 D4 -0.03285 -0.00009 -0.00066 -0.00133 -0.00200 -0.03485 D5 2.05966 -0.00003 -0.00003 0.00130 0.00126 2.06093 D6 -2.29895 0.00006 -0.00016 0.00208 0.00191 -2.29704 D7 0.00179 -0.00014 -0.00335 -0.00104 -0.00438 -0.00260 D8 3.10836 0.00006 -0.00336 0.00048 -0.00288 3.10548 D9 -3.09771 -0.00022 -0.00097 -0.00324 -0.00423 -3.10194 D10 0.00886 -0.00002 -0.00099 -0.00172 -0.00272 0.00614 D11 1.00646 0.00004 0.00014 0.00169 0.00183 1.00829 D12 -1.00235 0.00003 0.00019 0.00248 0.00266 -0.99968 D13 3.13633 0.00011 0.00040 0.00246 0.00286 3.13919 D14 1.12753 0.00010 0.00045 0.00325 0.00369 1.13122 D15 -1.02290 0.00008 0.00019 0.00172 0.00192 -1.02098 D16 -3.03170 0.00008 0.00024 0.00251 0.00275 -3.02895 D17 -0.78468 0.00009 0.00064 0.00091 0.00155 -0.78313 D18 2.37239 0.00004 0.00045 -0.00122 -0.00077 2.37162 D19 -3.04668 0.00015 0.00099 0.00315 0.00413 -3.04255 D20 0.11040 0.00009 0.00079 0.00102 0.00181 0.11221 D21 1.15652 0.00006 0.00060 0.00035 0.00096 1.15747 D22 -1.96960 0.00000 0.00041 -0.00178 -0.00136 -1.97096 D23 3.10712 0.00013 0.00180 0.00194 0.00375 3.11087 D24 -0.00190 -0.00006 0.00182 0.00052 0.00234 0.00044 D25 1.09251 0.00016 0.00267 0.00085 0.00352 1.09603 D26 -2.01651 -0.00003 0.00269 -0.00058 0.00211 -2.01440 D27 -0.91721 0.00017 0.00261 0.00077 0.00338 -0.91383 D28 2.25695 -0.00002 0.00263 -0.00065 0.00197 2.25892 D29 -0.92431 -0.00013 0.00001 0.00075 0.00075 -0.92356 D30 -3.06623 -0.00007 0.00033 0.00048 0.00081 -3.06542 D31 1.10728 -0.00001 0.00046 0.00139 0.00184 1.10913 D32 0.95259 -0.00005 -0.00005 0.00042 0.00038 0.95297 D33 -2.17732 -0.00005 -0.00078 -0.00151 -0.00227 -2.17959 D34 -3.06762 0.00001 0.00087 -0.00008 0.00080 -3.06683 D35 0.08565 0.00001 0.00015 -0.00200 -0.00186 0.08380 D36 -1.08960 0.00002 0.00046 0.00075 0.00121 -1.08839 D37 2.06368 0.00002 -0.00026 -0.00118 -0.00144 2.06224 D38 -0.06685 -0.00005 -0.00068 -0.00205 -0.00273 -0.06958 D39 1.86855 -0.00002 -0.00085 -0.00197 -0.00282 1.86573 D40 -0.11545 0.00007 -0.00108 -0.00055 -0.00163 -0.11708 D41 3.01025 0.00013 -0.00088 0.00163 0.00075 3.01100 D42 3.01401 0.00007 -0.00033 0.00144 0.00112 3.01513 D43 -0.14348 0.00012 -0.00013 0.00363 0.00350 -0.13998 D44 3.12706 0.00007 -0.00004 0.00319 0.00315 3.13021 D45 -0.01269 -0.00006 0.00055 -0.00077 -0.00022 -0.01291 D46 -0.00120 0.00007 -0.00087 0.00099 0.00012 -0.00108 D47 -3.14095 -0.00006 -0.00028 -0.00297 -0.00324 3.13899 D48 -0.02206 0.00001 0.00028 0.00111 0.00139 -0.02068 D49 3.12658 0.00007 0.00005 0.00303 0.00308 3.12966 D50 3.13694 -0.00005 0.00007 -0.00129 -0.00122 3.13572 D51 0.00239 0.00000 -0.00016 0.00064 0.00048 0.00287 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010095 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-5.860902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005509 -0.533116 -0.229207 2 6 0 -1.548056 -0.778641 -0.014932 3 6 0 -2.268556 1.758049 -0.164886 4 6 0 -3.383572 0.753259 -0.308892 5 1 0 -3.664691 -1.385575 -0.344950 6 1 0 -4.388121 1.104876 -0.492170 7 1 0 -2.578292 2.817387 -0.261454 8 1 0 -1.287560 -1.850681 0.039002 9 8 0 -1.333514 1.583283 -1.253831 10 8 0 -1.291702 -0.600316 -2.685957 11 16 0 -0.717600 0.022868 -1.502307 12 6 0 -1.496870 1.437838 1.117087 13 6 0 -1.021924 0.030628 1.141554 14 6 0 -0.205225 -0.482929 2.065504 15 1 0 0.124291 -1.511218 2.067936 16 1 0 0.188921 0.087306 2.894541 17 6 0 -1.304370 2.339210 2.079759 18 1 0 -0.770996 2.129914 2.997032 19 1 0 -1.665060 3.357090 2.022885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493442 0.000000 3 C 2.407628 2.641289 0.000000 4 C 1.343146 2.408787 1.507847 0.000000 5 H 1.083791 2.226528 3.444414 2.157530 0.000000 6 H 2.159579 3.441128 2.241942 1.079973 2.597570 7 H 3.377784 3.748811 1.107907 2.216157 4.341903 8 H 2.181574 1.104553 3.745245 3.360774 2.452447 9 O 2.885232 2.675740 1.445907 2.405117 3.882597 10 O 2.996210 2.689218 3.587747 3.443621 3.424620 11 S 2.676646 1.882647 2.684216 3.010834 3.465333 12 C 2.823678 2.489350 1.530193 2.462054 3.848202 13 C 2.476167 1.506383 2.498973 2.864154 3.346572 14 C 3.620747 2.493763 3.775442 4.155455 4.311956 15 H 4.003648 2.769792 4.625940 4.804401 4.493795 16 H 4.510777 3.497425 4.265052 4.844397 5.245380 17 C 4.058997 3.764055 2.511142 3.541748 5.032331 18 H 4.742720 4.258572 3.518337 4.432817 5.648095 19 H 4.690674 4.612013 2.776235 3.894920 5.665513 6 7 8 9 10 6 H 0.000000 7 H 2.502280 0.000000 8 H 4.316357 4.852538 0.000000 9 O 3.184277 2.014273 3.669555 0.000000 10 O 4.160312 4.383403 2.998138 2.611673 0.000000 11 S 3.957757 3.579278 2.492123 1.695873 1.455671 12 C 3.325643 2.230023 3.467050 2.380985 4.319642 13 C 3.892858 3.486652 2.196704 2.871532 3.888536 14 C 5.153585 4.683830 2.673744 4.069429 4.875510 15 H 5.810331 5.609531 2.495021 4.768151 5.043241 16 H 5.783992 5.007106 3.753650 4.665269 5.814381 17 C 4.200943 2.707916 4.660489 3.418347 5.599377 18 H 5.129212 3.789019 4.986173 4.322622 6.326267 19 H 4.337399 2.518626 5.585622 3.740745 6.162276 11 12 13 14 15 11 S 0.000000 12 C 3.077438 0.000000 13 C 2.661330 1.485400 0.000000 14 C 3.639731 2.501437 1.335822 0.000000 15 H 3.976033 3.497028 2.132904 1.079799 0.000000 16 H 4.489789 2.797350 2.131271 1.080657 1.800759 17 C 4.305919 1.332767 2.507899 3.028661 4.106947 18 H 4.968556 2.130741 2.812964 2.831040 3.862978 19 H 4.943854 2.128917 3.500817 4.108367 5.186929 16 17 18 19 16 H 0.000000 17 C 2.822208 0.000000 18 H 2.259246 1.081518 0.000000 19 H 3.858564 1.081393 1.803960 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538261 -0.139204 1.716307 2 6 0 0.334277 0.954953 0.720526 3 6 0 -0.403157 -1.456370 -0.065680 4 6 0 0.168508 -1.370350 1.326944 5 1 0 0.998735 0.102570 2.667155 6 1 0 0.275781 -2.274157 1.908293 7 1 0 -0.679001 -2.477369 -0.395726 8 1 0 0.657543 1.945909 1.085958 9 8 0 0.611776 -1.061168 -1.016666 10 8 0 2.734568 0.270071 -0.280191 11 16 0 1.370809 0.433854 -0.762180 12 6 0 -1.527653 -0.425715 -0.187128 13 6 0 -1.068876 0.940476 0.172673 14 6 0 -1.793248 2.052739 0.022418 15 1 0 -1.442519 3.036803 0.295500 16 1 0 -2.796606 2.059875 -0.378884 17 6 0 -2.762672 -0.756066 -0.563776 18 1 0 -3.573267 -0.044814 -0.645856 19 1 0 -3.057010 -1.764490 -0.820401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6660950 0.9802504 0.8635960 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2413852732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 -0.000193 -0.000400 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340845139763E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9990 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 -0.000092186 0.000005252 -0.000109117 2 6 0.000288184 -0.000017610 -0.000343306 3 6 -0.000366844 -0.000041854 0.000484229 4 6 -0.000103894 0.000102742 -0.000238246 5 1 0.000060981 -0.000100272 0.000040435 6 1 0.000016107 0.000048324 0.000114555 7 1 0.000019211 0.000054853 -0.000042903 8 1 0.000018987 0.000013196 0.000049268 9 8 0.000165649 0.000268029 -0.000258155 10 8 -0.000206138 -0.000140913 -0.000357927 11 16 0.000126293 -0.000271233 0.000617993 12 6 0.000105991 -0.000047993 -0.000186806 13 6 -0.000126078 0.000072616 0.000048531 14 6 -0.000046725 -0.000109693 0.000028195 15 1 0.000049684 0.000008473 0.000040073 16 1 0.000061079 -0.000005120 0.000028805 17 6 0.000050148 0.000118564 -0.000015842 18 1 -0.000000675 0.000026859 0.000041694 19 1 -0.000019776 0.000015780 0.000058526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617993 RMS 0.000170486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432667 RMS 0.000084740 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -6.56D-06 DEPred=-5.86D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 3.5751D+00 5.3102D-02 Trust test= 1.12D+00 RLast= 1.77D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00900 0.00990 0.01343 0.01562 Eigenvalues --- 0.01883 0.02380 0.02510 0.02694 0.02722 Eigenvalues --- 0.03024 0.04334 0.04840 0.06586 0.07255 Eigenvalues --- 0.07953 0.08785 0.10472 0.12137 0.12646 Eigenvalues --- 0.14446 0.15678 0.15951 0.15972 0.15999 Eigenvalues --- 0.16000 0.16076 0.18041 0.20559 0.24886 Eigenvalues --- 0.24998 0.25816 0.27602 0.27943 0.28982 Eigenvalues --- 0.30038 0.30863 0.31470 0.31575 0.31711 Eigenvalues --- 0.34558 0.37178 0.37228 0.37232 0.37249 Eigenvalues --- 0.38905 0.53406 0.55834 0.59585 0.74419 Eigenvalues --- 1.02465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.34645797D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27420 -0.18634 -0.21251 0.08574 0.03890 Iteration 1 RMS(Cart)= 0.00211457 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82220 0.00013 -0.00021 0.00086 0.00065 2.82285 R2 2.53818 0.00019 -0.00009 -0.00008 -0.00017 2.53801 R3 2.04807 0.00004 -0.00015 0.00016 0.00001 2.04808 R4 2.08730 -0.00001 -0.00017 0.00019 0.00002 2.08732 R5 3.55769 -0.00031 -0.00027 -0.00091 -0.00118 3.55651 R6 2.84665 0.00011 -0.00001 0.00061 0.00059 2.84725 R7 2.84942 0.00003 -0.00033 0.00042 0.00009 2.84951 R8 2.09364 0.00005 -0.00003 0.00017 0.00014 2.09378 R9 2.73237 0.00032 0.00067 0.00050 0.00118 2.73354 R10 2.89164 0.00000 -0.00032 0.00025 -0.00007 2.89157 R11 2.04085 -0.00002 -0.00035 0.00002 -0.00034 2.04052 R12 3.20474 0.00026 0.00011 0.00057 0.00068 3.20541 R13 2.75082 0.00043 0.00023 0.00036 0.00059 2.75141 R14 2.80700 0.00010 -0.00026 0.00024 -0.00002 2.80698 R15 2.51856 0.00017 -0.00001 0.00015 0.00014 2.51871 R16 2.52434 0.00015 -0.00007 0.00022 0.00015 2.52449 R17 2.04052 0.00001 -0.00003 0.00000 -0.00003 2.04049 R18 2.04215 0.00004 0.00001 0.00010 0.00011 2.04226 R19 2.04377 0.00003 0.00000 0.00005 0.00005 2.04382 R20 2.04354 0.00002 0.00000 0.00002 0.00002 2.04355 A1 2.02713 0.00004 0.00023 -0.00005 0.00018 2.02731 A2 2.07096 -0.00013 -0.00071 -0.00038 -0.00107 2.06989 A3 2.18435 0.00010 0.00045 0.00045 0.00091 2.18525 A4 1.97874 0.00001 -0.00012 0.00020 0.00008 1.97882 A5 1.82052 0.00000 -0.00057 -0.00013 -0.00069 1.81983 A6 1.94194 -0.00002 0.00012 -0.00041 -0.00029 1.94165 A7 1.92597 -0.00001 0.00128 0.00010 0.00138 1.92734 A8 1.98401 -0.00001 -0.00096 -0.00035 -0.00132 1.98269 A9 1.79646 0.00003 0.00039 0.00067 0.00106 1.79752 A10 2.00656 0.00000 0.00016 0.00010 0.00025 2.00681 A11 1.90259 -0.00002 -0.00044 -0.00005 -0.00049 1.90210 A12 1.88966 0.00009 0.00078 0.00086 0.00165 1.89131 A13 1.80361 0.00000 0.00025 -0.00062 -0.00037 1.80324 A14 1.99775 -0.00001 -0.00061 0.00032 -0.00029 1.99746 A15 1.85411 -0.00007 -0.00023 -0.00081 -0.00104 1.85307 A16 2.00909 -0.00005 -0.00022 0.00002 -0.00019 2.00890 A17 2.19408 0.00008 0.00030 0.00020 0.00051 2.19459 A18 2.07954 -0.00003 -0.00010 -0.00017 -0.00026 2.07928 A19 2.04477 -0.00013 -0.00023 -0.00033 -0.00054 2.04423 A20 1.68683 0.00010 0.00004 0.00023 0.00028 1.68711 A21 1.86103 0.00000 -0.00026 0.00022 -0.00005 1.86098 A22 1.94961 -0.00005 -0.00014 -0.00068 -0.00082 1.94878 A23 1.95336 0.00003 0.00004 -0.00001 0.00004 1.95339 A24 2.13703 -0.00007 -0.00018 -0.00009 -0.00028 2.13675 A25 2.19276 0.00004 0.00015 0.00011 0.00024 2.19301 A26 1.96560 0.00001 0.00008 0.00008 0.00017 1.96577 A27 2.13887 -0.00005 -0.00014 -0.00014 -0.00029 2.13858 A28 2.17863 0.00004 0.00007 0.00006 0.00012 2.17875 A29 2.15825 0.00005 0.00021 0.00028 0.00049 2.15874 A30 2.15405 0.00002 0.00001 0.00005 0.00006 2.15411 A31 1.97086 -0.00007 -0.00022 -0.00032 -0.00054 1.97031 A32 2.15672 0.00002 0.00005 0.00007 0.00011 2.15683 A33 2.15368 0.00004 0.00015 0.00015 0.00030 2.15397 A34 1.97279 -0.00006 -0.00019 -0.00022 -0.00041 1.97238 D1 -3.13707 -0.00005 -0.00212 0.00005 -0.00207 -3.13914 D2 -1.04130 -0.00006 -0.00099 0.00020 -0.00080 -1.04209 D3 0.88392 -0.00004 -0.00078 0.00073 -0.00004 0.88388 D4 -0.03485 0.00000 -0.00217 0.00059 -0.00157 -0.03642 D5 2.06093 -0.00001 -0.00104 0.00074 -0.00030 2.06063 D6 -2.29704 0.00001 -0.00083 0.00127 0.00045 -2.29659 D7 -0.00260 -0.00002 0.00078 -0.00075 0.00002 -0.00258 D8 3.10548 0.00005 0.00139 0.00089 0.00228 3.10776 D9 -3.10194 -0.00006 0.00084 -0.00131 -0.00046 -3.10239 D10 0.00614 0.00000 0.00146 0.00033 0.00180 0.00794 D11 1.00829 0.00001 0.00007 0.00058 0.00065 1.00894 D12 -0.99968 0.00003 0.00028 0.00116 0.00145 -0.99824 D13 3.13919 0.00002 0.00027 0.00079 0.00106 3.14025 D14 1.13122 0.00004 0.00049 0.00137 0.00186 1.13308 D15 -1.02098 0.00003 0.00000 0.00081 0.00081 -1.02017 D16 -3.02895 0.00004 0.00021 0.00139 0.00160 -3.02735 D17 -0.78313 0.00000 -0.00062 -0.00143 -0.00205 -0.78518 D18 2.37162 0.00002 -0.00103 -0.00074 -0.00177 2.36986 D19 -3.04255 0.00001 0.00028 -0.00104 -0.00076 -3.04331 D20 0.11221 0.00002 -0.00013 -0.00034 -0.00048 0.11173 D21 1.15747 0.00001 -0.00102 -0.00140 -0.00242 1.15505 D22 -1.97096 0.00002 -0.00143 -0.00071 -0.00213 -1.97309 D23 3.11087 -0.00001 0.00007 -0.00038 -0.00031 3.11056 D24 0.00044 -0.00007 -0.00051 -0.00191 -0.00242 -0.00198 D25 1.09603 0.00001 -0.00005 0.00038 0.00033 1.09636 D26 -2.01440 -0.00006 -0.00062 -0.00116 -0.00178 -2.01618 D27 -0.91383 0.00005 0.00004 0.00089 0.00093 -0.91290 D28 2.25892 -0.00001 -0.00054 -0.00064 -0.00118 2.25774 D29 -0.92356 -0.00004 -0.00068 0.00060 -0.00008 -0.92364 D30 -3.06542 -0.00002 -0.00079 0.00086 0.00008 -3.06534 D31 1.10913 0.00002 -0.00012 0.00116 0.00105 1.11018 D32 0.95297 -0.00005 -0.00138 -0.00162 -0.00300 0.94997 D33 -2.17959 -0.00002 -0.00165 -0.00173 -0.00339 -2.18298 D34 -3.06683 0.00001 -0.00098 -0.00049 -0.00147 -3.06829 D35 0.08380 0.00004 -0.00125 -0.00060 -0.00185 0.08194 D36 -1.08839 -0.00004 -0.00113 -0.00157 -0.00271 -1.09110 D37 2.06224 0.00000 -0.00141 -0.00169 -0.00310 2.05914 D38 -0.06958 -0.00002 0.00040 -0.00093 -0.00052 -0.07010 D39 1.86573 0.00001 0.00009 -0.00076 -0.00067 1.86506 D40 -0.11708 0.00008 0.00169 0.00202 0.00371 -0.11337 D41 3.01100 0.00006 0.00211 0.00130 0.00341 3.01441 D42 3.01513 0.00005 0.00198 0.00213 0.00411 3.01924 D43 -0.13998 0.00003 0.00240 0.00142 0.00381 -0.13616 D44 3.13021 -0.00003 0.00043 -0.00038 0.00005 3.13026 D45 -0.01291 0.00001 -0.00004 0.00132 0.00129 -0.01163 D46 -0.00108 0.00001 0.00012 -0.00051 -0.00039 -0.00147 D47 3.13899 0.00005 -0.00035 0.00120 0.00084 3.13983 D48 -0.02068 0.00001 0.00017 0.00076 0.00093 -0.01975 D49 3.12966 -0.00004 0.00087 -0.00172 -0.00085 3.12882 D50 3.13572 0.00002 -0.00029 0.00154 0.00125 3.13697 D51 0.00287 -0.00002 0.00041 -0.00094 -0.00053 0.00234 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007669 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-1.942124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004876 -0.533910 -0.230818 2 6 0 -1.547018 -0.778475 -0.015795 3 6 0 -2.270054 1.757679 -0.163851 4 6 0 -3.384179 0.752066 -0.309523 5 1 0 -3.662431 -1.387539 -0.347223 6 1 0 -4.388979 1.103308 -0.491086 7 1 0 -2.580318 2.816989 -0.259860 8 1 0 -1.285872 -1.850307 0.039349 9 8 0 -1.334421 1.584444 -1.253358 10 8 0 -1.292966 -0.598255 -2.686559 11 16 0 -0.717828 0.024022 -1.502553 12 6 0 -1.496549 1.438011 1.117115 13 6 0 -1.022577 0.030491 1.142079 14 6 0 -0.207678 -0.483956 2.067237 15 1 0 0.122251 -1.512096 2.069714 16 1 0 0.185990 0.085858 2.896867 17 6 0 -1.301633 2.340500 2.078360 18 1 0 -0.766938 2.132014 2.995077 19 1 0 -1.662330 3.358390 2.021542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493786 0.000000 3 C 2.407452 2.641359 0.000000 4 C 1.343056 2.409148 1.507896 0.000000 5 H 1.083795 2.226157 3.444522 2.157952 0.000000 6 H 2.159621 3.441475 2.241679 1.079796 2.598632 7 H 3.377812 3.748952 1.107980 2.216431 4.342425 8 H 2.181940 1.104563 3.745326 3.361093 2.451861 9 O 2.885035 2.675845 1.446529 2.405241 3.882447 10 O 2.994234 2.688865 3.587364 3.441924 3.421962 11 S 2.675666 1.882022 2.684603 3.010448 3.463810 12 C 2.824968 2.489748 1.530154 2.463526 3.849554 13 C 2.476470 1.506698 2.498966 2.864434 3.346290 14 C 3.620479 2.493912 3.775722 4.155345 4.310615 15 H 4.003526 2.770200 4.626377 4.804399 4.492318 16 H 4.510892 3.497712 4.265576 4.844675 5.244556 17 C 4.061474 3.764798 2.510982 3.544306 5.035384 18 H 4.745726 4.259674 3.518283 4.435604 5.651735 19 H 4.693139 4.612775 2.776248 3.897634 5.668801 6 7 8 9 10 6 H 0.000000 7 H 2.502284 0.000000 8 H 4.316766 4.852707 0.000000 9 O 3.184788 2.014563 3.670281 0.000000 10 O 4.159413 4.382925 2.999709 2.611505 0.000000 11 S 3.957938 3.579639 2.492638 1.696231 1.455982 12 C 3.326332 2.229842 3.466843 2.380519 4.319231 13 C 3.892406 3.486626 2.196074 2.872305 3.889332 14 C 5.152446 4.684126 2.672405 4.071140 4.877447 15 H 5.809409 5.609971 2.493909 4.770038 5.045798 16 H 5.783059 5.007641 3.752402 4.667096 5.816353 17 C 4.202904 2.707277 4.660544 3.416583 5.598286 18 H 5.131350 3.788424 4.986432 4.321004 6.325509 19 H 4.339736 2.518058 5.585815 3.738901 6.160981 11 12 13 14 15 11 S 0.000000 12 C 3.077081 0.000000 13 C 2.662141 1.485391 0.000000 14 C 3.641661 2.501575 1.335901 0.000000 15 H 3.978252 3.497298 2.133240 1.079783 0.000000 16 H 4.491727 2.797637 2.131427 1.080716 1.800472 17 C 4.304629 1.332843 2.508114 3.028929 4.107313 18 H 4.967365 2.130895 2.813423 2.831423 3.863481 19 H 4.942605 2.129161 3.501093 4.108737 5.187358 16 17 18 19 16 H 0.000000 17 C 2.822479 0.000000 18 H 2.259308 1.081544 0.000000 19 H 3.859009 1.081402 1.803745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540702 -0.134660 1.715870 2 6 0 0.334318 0.957225 0.717577 3 6 0 -0.402578 -1.456731 -0.061255 4 6 0 0.171259 -1.366992 1.330293 5 1 0 1.002206 0.110901 2.665252 6 1 0 0.278111 -2.269075 1.914063 7 1 0 -0.678074 -2.478707 -0.388802 8 1 0 0.655557 1.949658 1.080818 9 8 0 0.611604 -1.063280 -1.014710 10 8 0 2.734119 0.270024 -0.281777 11 16 0 1.369981 0.433098 -0.763875 12 6 0 -1.527437 -0.426945 -0.186185 13 6 0 -1.070073 0.940105 0.172113 14 6 0 -1.796192 2.051392 0.022363 15 1 0 -1.446394 3.036397 0.293175 16 1 0 -2.800057 2.057099 -0.377851 17 6 0 -2.761516 -0.758922 -0.564748 18 1 0 -3.572653 -0.048558 -0.649464 19 1 0 -3.055075 -1.768066 -0.819464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658451 0.9800959 0.8636055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2295137340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000937 -0.000224 -0.000359 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340870046671E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 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 0.000077274 -0.000176688 -0.000012772 2 6 0.000103018 0.000125555 -0.000087840 3 6 -0.000087822 -0.000009608 0.000141734 4 6 0.000062103 0.000183702 0.000029815 5 1 -0.000000209 -0.000042578 0.000016397 6 1 -0.000057303 0.000045833 0.000014417 7 1 -0.000006501 -0.000002818 -0.000044920 8 1 0.000007019 0.000011796 -0.000067130 9 8 0.000005686 0.000165649 -0.000054367 10 8 -0.000094760 -0.000061602 -0.000172013 11 16 0.000078544 -0.000212664 0.000369961 12 6 -0.000041049 -0.000080093 -0.000113674 13 6 -0.000041100 0.000022911 -0.000037777 14 6 0.000000314 0.000000931 -0.000065813 15 1 -0.000016761 -0.000008128 0.000028890 16 1 0.000000424 -0.000007219 0.000027509 17 6 -0.000019609 0.000018783 0.000007467 18 1 0.000026436 0.000014865 0.000010051 19 1 0.000004297 0.000011374 0.000010066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369961 RMS 0.000088494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220047 RMS 0.000046427 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.49D-06 DEPred=-1.94D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.5751D+00 4.0580D-02 Trust test= 1.28D+00 RLast= 1.35D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00361 0.00907 0.00981 0.01206 0.01477 Eigenvalues --- 0.01829 0.02347 0.02521 0.02668 0.02751 Eigenvalues --- 0.03182 0.04538 0.04757 0.06638 0.07654 Eigenvalues --- 0.07963 0.08796 0.10638 0.12345 0.12639 Eigenvalues --- 0.14680 0.15406 0.15861 0.15988 0.15998 Eigenvalues --- 0.16001 0.16032 0.17812 0.20535 0.24767 Eigenvalues --- 0.24958 0.25602 0.27633 0.28276 0.28880 Eigenvalues --- 0.29828 0.31131 0.31496 0.31592 0.32069 Eigenvalues --- 0.34208 0.36965 0.37228 0.37234 0.37235 Eigenvalues --- 0.39598 0.53477 0.55041 0.58817 0.70979 Eigenvalues --- 0.99570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.92855048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16447 -0.08836 -0.09629 -0.01675 0.03693 Iteration 1 RMS(Cart)= 0.00195237 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82285 -0.00003 0.00014 -0.00014 0.00000 2.82285 R2 2.53801 0.00019 0.00005 0.00016 0.00021 2.53822 R3 2.04808 0.00003 0.00002 0.00003 0.00005 2.04813 R4 2.08732 -0.00001 0.00000 -0.00003 -0.00004 2.08728 R5 3.55651 -0.00022 -0.00016 -0.00070 -0.00086 3.55565 R6 2.84725 -0.00006 0.00006 -0.00013 -0.00007 2.84718 R7 2.84951 -0.00007 -0.00008 -0.00015 -0.00023 2.84928 R8 2.09378 0.00000 0.00007 -0.00005 0.00003 2.09380 R9 2.73354 0.00007 0.00045 0.00002 0.00047 2.73402 R10 2.89157 -0.00008 -0.00009 -0.00021 -0.00030 2.89127 R11 2.04052 0.00007 -0.00010 0.00017 0.00006 2.04058 R12 3.20541 0.00017 -0.00003 0.00040 0.00037 3.20578 R13 2.75141 0.00020 0.00016 0.00020 0.00035 2.75176 R14 2.80698 0.00000 -0.00008 0.00000 -0.00009 2.80689 R15 2.51871 0.00005 -0.00001 0.00009 0.00008 2.51879 R16 2.52449 -0.00001 0.00001 -0.00005 -0.00004 2.52444 R17 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R18 2.04226 0.00002 0.00002 0.00004 0.00007 2.04232 R19 2.04382 0.00002 0.00001 0.00004 0.00005 2.04387 R20 2.04355 0.00001 0.00000 0.00002 0.00002 2.04357 A1 2.02731 -0.00002 0.00006 -0.00013 -0.00007 2.02724 A2 2.06989 -0.00002 -0.00033 -0.00008 -0.00041 2.06949 A3 2.18525 0.00004 0.00028 0.00023 0.00051 2.18576 A4 1.97882 -0.00001 0.00001 0.00000 0.00000 1.97882 A5 1.81983 0.00005 -0.00003 0.00007 0.00004 1.81987 A6 1.94165 -0.00003 -0.00015 -0.00020 -0.00035 1.94130 A7 1.92734 -0.00005 0.00028 -0.00034 -0.00006 1.92728 A8 1.98269 0.00004 -0.00023 0.00016 -0.00008 1.98261 A9 1.79752 -0.00001 0.00018 0.00033 0.00051 1.79804 A10 2.00681 -0.00001 0.00001 -0.00001 0.00000 2.00681 A11 1.90210 0.00003 -0.00021 0.00033 0.00013 1.90222 A12 1.89131 -0.00002 0.00044 -0.00004 0.00040 1.89171 A13 1.80324 0.00000 0.00001 -0.00038 -0.00037 1.80287 A14 1.99746 0.00004 -0.00012 0.00044 0.00032 1.99777 A15 1.85307 -0.00004 -0.00020 -0.00039 -0.00059 1.85248 A16 2.00890 -0.00001 -0.00009 0.00011 0.00003 2.00893 A17 2.19459 0.00003 0.00020 0.00005 0.00026 2.19485 A18 2.07928 -0.00002 -0.00009 -0.00019 -0.00027 2.07901 A19 2.04423 -0.00007 -0.00013 -0.00013 -0.00026 2.04397 A20 1.68711 0.00005 0.00010 0.00004 0.00015 1.68725 A21 1.86098 0.00000 0.00002 -0.00004 -0.00001 1.86097 A22 1.94878 -0.00003 -0.00007 -0.00051 -0.00058 1.94820 A23 1.95339 0.00003 0.00008 0.00000 0.00008 1.95348 A24 2.13675 -0.00003 -0.00010 -0.00005 -0.00015 2.13660 A25 2.19301 0.00000 0.00002 0.00005 0.00008 2.19308 A26 1.96577 0.00002 0.00002 0.00012 0.00014 1.96591 A27 2.13858 -0.00004 -0.00004 -0.00017 -0.00021 2.13837 A28 2.17875 0.00001 0.00003 0.00006 0.00009 2.17884 A29 2.15874 0.00001 0.00011 0.00007 0.00018 2.15892 A30 2.15411 0.00001 0.00002 0.00005 0.00007 2.15418 A31 1.97031 -0.00002 -0.00013 -0.00013 -0.00026 1.97006 A32 2.15683 0.00001 0.00002 0.00006 0.00008 2.15691 A33 2.15397 0.00001 0.00007 0.00005 0.00012 2.15410 A34 1.97238 -0.00002 -0.00009 -0.00012 -0.00021 1.97218 D1 -3.13914 0.00001 -0.00032 -0.00019 -0.00051 -3.13965 D2 -1.04209 -0.00001 0.00001 -0.00057 -0.00056 -1.04265 D3 0.88388 -0.00001 0.00014 -0.00023 -0.00009 0.88378 D4 -0.03642 0.00002 -0.00016 0.00040 0.00024 -0.03617 D5 2.06063 -0.00001 0.00017 0.00003 0.00020 2.06083 D6 -2.29659 0.00000 0.00030 0.00036 0.00066 -2.29593 D7 -0.00258 0.00000 -0.00012 0.00072 0.00060 -0.00198 D8 3.10776 0.00000 0.00129 -0.00003 0.00126 3.10901 D9 -3.10239 0.00000 -0.00028 0.00009 -0.00019 -3.10259 D10 0.00794 -0.00001 0.00113 -0.00066 0.00047 0.00841 D11 1.00894 0.00000 -0.00018 0.00025 0.00007 1.00901 D12 -0.99824 0.00001 -0.00016 0.00080 0.00065 -0.99759 D13 3.14025 -0.00001 -0.00004 0.00011 0.00007 3.14032 D14 1.13308 0.00001 -0.00002 0.00066 0.00064 1.13372 D15 -1.02017 0.00001 -0.00008 0.00032 0.00024 -1.01993 D16 -3.02735 0.00003 -0.00005 0.00087 0.00082 -3.02654 D17 -0.78518 -0.00003 -0.00067 -0.00088 -0.00154 -0.78673 D18 2.36986 -0.00003 -0.00094 -0.00152 -0.00246 2.36740 D19 -3.04331 -0.00002 -0.00034 -0.00083 -0.00117 -3.04448 D20 0.11173 -0.00002 -0.00061 -0.00147 -0.00208 0.10965 D21 1.15505 0.00002 -0.00067 -0.00071 -0.00138 1.15368 D22 -1.97309 0.00002 -0.00094 -0.00135 -0.00229 -1.97538 D23 3.11056 -0.00002 0.00013 -0.00101 -0.00088 3.10969 D24 -0.00198 -0.00002 -0.00118 -0.00032 -0.00150 -0.00348 D25 1.09636 -0.00004 0.00025 -0.00076 -0.00050 1.09586 D26 -2.01618 -0.00003 -0.00106 -0.00006 -0.00113 -2.01731 D27 -0.91290 0.00000 0.00036 -0.00045 -0.00009 -0.91299 D28 2.25774 0.00001 -0.00095 0.00024 -0.00071 2.25703 D29 -0.92364 0.00000 -0.00045 0.00047 0.00002 -0.92362 D30 -3.06534 0.00000 -0.00036 0.00052 0.00016 -3.06518 D31 1.11018 -0.00002 -0.00014 0.00039 0.00024 1.11042 D32 0.94997 0.00000 -0.00085 -0.00065 -0.00149 0.94847 D33 -2.18298 0.00000 -0.00116 -0.00119 -0.00236 -2.18534 D34 -3.06829 0.00000 -0.00055 -0.00033 -0.00088 -3.06918 D35 0.08194 0.00000 -0.00087 -0.00088 -0.00175 0.08020 D36 -1.09110 0.00000 -0.00072 -0.00081 -0.00153 -1.09263 D37 2.05914 -0.00001 -0.00103 -0.00136 -0.00239 2.05675 D38 -0.07010 0.00000 0.00032 -0.00027 0.00005 -0.07005 D39 1.86506 0.00002 0.00038 -0.00043 -0.00006 1.86500 D40 -0.11337 0.00002 0.00109 0.00111 0.00220 -0.11117 D41 3.01441 0.00002 0.00137 0.00177 0.00314 3.01754 D42 3.01924 0.00002 0.00142 0.00168 0.00309 3.02234 D43 -0.13616 0.00002 0.00170 0.00233 0.00403 -0.13213 D44 3.13026 0.00002 0.00048 0.00077 0.00125 3.13150 D45 -0.01163 0.00000 0.00022 0.00038 0.00060 -0.01102 D46 -0.00147 0.00002 0.00012 0.00014 0.00026 -0.00121 D47 3.13983 0.00000 -0.00014 -0.00024 -0.00038 3.13945 D48 -0.01975 -0.00003 0.00023 -0.00054 -0.00031 -0.02006 D49 3.12882 0.00002 0.00015 0.00086 0.00101 3.12982 D50 3.13697 -0.00003 -0.00008 -0.00126 -0.00134 3.13563 D51 0.00234 0.00001 -0.00016 0.00014 -0.00002 0.00233 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007251 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-5.967117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004050 -0.534724 -0.231452 2 6 0 -1.545975 -0.778154 -0.016613 3 6 0 -2.271186 1.757462 -0.163235 4 6 0 -3.384461 0.751111 -0.309018 5 1 0 -3.660605 -1.389154 -0.347877 6 1 0 -4.389684 1.101955 -0.489198 7 1 0 -2.582240 2.816561 -0.259176 8 1 0 -1.283932 -1.849768 0.038098 9 8 0 -1.335383 1.585452 -1.253123 10 8 0 -1.293082 -0.596470 -2.687125 11 16 0 -0.717681 0.025328 -1.502764 12 6 0 -1.496495 1.438096 1.116901 13 6 0 -1.022767 0.030545 1.141959 14 6 0 -0.209760 -0.484646 2.068333 15 1 0 0.119132 -1.513109 2.071601 16 1 0 0.182466 0.084514 2.899139 17 6 0 -1.299654 2.341311 2.077128 18 1 0 -0.763101 2.133576 2.992963 19 1 0 -1.659946 3.359347 2.020173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493786 0.000000 3 C 2.407460 2.641359 0.000000 4 C 1.343169 2.409187 1.507772 0.000000 5 H 1.083822 2.225920 3.444673 2.158356 0.000000 6 H 2.159892 3.441632 2.241423 1.079828 2.599453 7 H 3.377841 3.748954 1.107994 2.216332 4.342670 8 H 2.181927 1.104544 3.745306 3.361143 2.451473 9 O 2.885032 2.675806 1.446779 2.405448 3.882578 10 O 2.993585 2.688605 3.587158 3.441691 3.421344 11 S 2.675328 1.881569 2.684772 3.010566 3.463427 12 C 2.825385 2.489792 1.529996 2.463657 3.849973 13 C 2.476140 1.506661 2.498865 2.863939 3.345646 14 C 3.619334 2.493715 3.775768 4.154229 4.308658 15 H 4.001944 2.770086 4.626526 4.803041 4.489505 16 H 4.509761 3.497616 4.265830 4.843511 5.242520 17 C 4.062769 3.765035 2.510773 3.545257 5.036975 18 H 4.747477 4.260119 3.518149 4.436870 5.653882 19 H 4.694701 4.613068 2.776134 3.898971 5.670852 6 7 8 9 10 6 H 0.000000 7 H 2.501927 0.000000 8 H 4.316991 4.852690 0.000000 9 O 3.185295 2.014501 3.670236 0.000000 10 O 4.159865 4.382425 2.999613 2.611309 0.000000 11 S 3.958541 3.579675 2.492164 1.696426 1.456169 12 C 3.326121 2.229931 3.466850 2.380060 4.318732 13 C 3.891622 3.486692 2.195972 2.872609 3.889486 14 C 5.150731 4.684435 2.671939 4.072395 4.878572 15 H 5.807381 5.610345 2.493404 4.771843 5.047776 16 H 5.781053 5.008257 3.751977 4.668829 5.817846 17 C 4.203607 2.707250 4.660798 3.415139 5.597205 18 H 5.132426 3.788422 4.986935 4.319397 6.324352 19 H 4.340994 2.518069 5.586133 3.737179 6.159686 11 12 13 14 15 11 S 0.000000 12 C 3.076542 0.000000 13 C 2.662267 1.485344 0.000000 14 C 3.642910 2.501570 1.335878 0.000000 15 H 3.980343 3.497330 2.133315 1.079776 0.000000 16 H 4.493387 2.797762 2.131474 1.080752 1.800342 17 C 4.303266 1.332884 2.508157 3.028858 4.107255 18 H 4.965716 2.131002 2.813607 2.831292 3.863361 19 H 4.941116 2.129277 3.501168 4.108727 5.187349 16 17 18 19 16 H 0.000000 17 C 2.822325 0.000000 18 H 2.258662 1.081572 0.000000 19 H 3.858963 1.081411 1.803653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541526 -0.130509 1.715873 2 6 0 0.334376 0.958963 0.715105 3 6 0 -0.402203 -1.457023 -0.057711 4 6 0 0.171817 -1.363852 1.333402 5 1 0 1.003085 0.117918 2.664512 6 1 0 0.277991 -2.264576 1.919451 7 1 0 -0.677078 -2.479913 -0.382963 8 1 0 0.655338 1.952350 1.075912 9 8 0 0.611731 -1.065425 -1.012573 10 8 0 2.733909 0.269775 -0.282822 11 16 0 1.369543 0.432023 -0.765120 12 6 0 -1.527008 -0.427778 -0.185599 13 6 0 -1.070442 0.939958 0.170904 14 6 0 -1.797868 2.050432 0.021676 15 1 0 -1.449153 3.035880 0.292239 16 1 0 -2.802473 2.054985 -0.376789 17 6 0 -2.760335 -0.760679 -0.565945 18 1 0 -3.571412 -0.050601 -0.653913 19 1 0 -3.053301 -1.770274 -0.819598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657017 0.9800721 0.8637459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2319797249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000847 -0.000043 -0.000188 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340877150324E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9990 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 -0.000009181 -0.000066737 0.000033077 2 6 0.000069909 0.000108453 -0.000083027 3 6 0.000024115 0.000027759 -0.000026981 4 6 0.000048223 0.000014836 0.000050378 5 1 -0.000024240 0.000009001 -0.000003411 6 1 -0.000045233 0.000005131 -0.000016789 7 1 -0.000012681 -0.000005943 -0.000017380 8 1 0.000007430 -0.000019093 -0.000063615 9 8 -0.000054931 0.000103029 0.000005134 10 8 -0.000025730 -0.000015860 -0.000063642 11 16 0.000040937 -0.000150865 0.000168582 12 6 0.000000492 -0.000007291 -0.000023468 13 6 -0.000030019 0.000008712 0.000010071 14 6 -0.000022297 -0.000009281 0.000035846 15 1 0.000009338 -0.000003383 -0.000009098 16 1 0.000013833 0.000003229 -0.000002235 17 6 0.000018967 0.000000166 0.000001211 18 1 0.000002297 -0.000000145 0.000003983 19 1 -0.000011227 -0.000001716 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168582 RMS 0.000045935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118103 RMS 0.000022237 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -7.10D-07 DEPred=-5.97D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.00D-02 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00913 0.01026 0.01183 0.01448 Eigenvalues --- 0.01753 0.02332 0.02509 0.02654 0.02801 Eigenvalues --- 0.03339 0.04475 0.04790 0.06668 0.07948 Eigenvalues --- 0.08118 0.08699 0.10656 0.12226 0.12639 Eigenvalues --- 0.14604 0.15454 0.15854 0.15997 0.15998 Eigenvalues --- 0.16011 0.16285 0.17869 0.20491 0.24442 Eigenvalues --- 0.24973 0.25394 0.27484 0.27838 0.28668 Eigenvalues --- 0.29657 0.31105 0.31438 0.31596 0.31881 Eigenvalues --- 0.35143 0.36986 0.37228 0.37235 0.37242 Eigenvalues --- 0.39786 0.52369 0.54297 0.57816 0.70285 Eigenvalues --- 0.98635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.09213342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25738 -0.18532 -0.15260 0.06275 0.01779 Iteration 1 RMS(Cart)= 0.00103423 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82285 0.00002 0.00002 0.00003 0.00005 2.82290 R2 2.53822 0.00003 0.00009 -0.00003 0.00006 2.53828 R3 2.04813 0.00001 0.00005 -0.00002 0.00003 2.04816 R4 2.08728 0.00002 0.00000 0.00008 0.00008 2.08737 R5 3.55565 -0.00012 -0.00012 -0.00050 -0.00062 3.55503 R6 2.84718 0.00001 0.00000 0.00004 0.00003 2.84721 R7 2.84928 0.00000 -0.00001 -0.00002 -0.00003 2.84925 R8 2.09380 0.00000 0.00003 -0.00001 0.00003 2.09383 R9 2.73402 -0.00002 0.00016 -0.00002 0.00014 2.73416 R10 2.89127 0.00000 -0.00006 0.00003 -0.00003 2.89124 R11 2.04058 0.00005 0.00006 0.00008 0.00014 2.04072 R12 3.20578 0.00011 -0.00001 0.00014 0.00013 3.20591 R13 2.75176 0.00007 0.00010 0.00009 0.00019 2.75195 R14 2.80689 0.00000 0.00005 -0.00004 0.00001 2.80690 R15 2.51879 0.00001 0.00006 -0.00005 0.00001 2.51880 R16 2.52444 0.00002 0.00003 -0.00001 0.00002 2.52446 R17 2.04048 0.00001 0.00001 0.00000 0.00001 2.04049 R18 2.04232 0.00001 0.00003 0.00000 0.00003 2.04236 R19 2.04387 0.00000 0.00003 0.00000 0.00002 2.04390 R20 2.04357 0.00000 0.00001 0.00000 0.00001 2.04358 A1 2.02724 -0.00001 -0.00004 -0.00014 -0.00018 2.02706 A2 2.06949 0.00003 -0.00010 0.00023 0.00014 2.06962 A3 2.18576 -0.00002 0.00015 -0.00010 0.00006 2.18582 A4 1.97882 -0.00001 0.00002 -0.00007 -0.00005 1.97877 A5 1.81987 0.00004 0.00011 0.00027 0.00038 1.82025 A6 1.94130 -0.00002 -0.00014 -0.00030 -0.00044 1.94086 A7 1.92728 -0.00004 -0.00027 -0.00020 -0.00047 1.92681 A8 1.98261 0.00003 0.00019 0.00004 0.00023 1.98284 A9 1.79804 0.00000 0.00008 0.00031 0.00039 1.79843 A10 2.00681 -0.00001 -0.00001 -0.00014 -0.00014 2.00667 A11 1.90222 0.00002 0.00009 0.00007 0.00016 1.90238 A12 1.89171 -0.00002 0.00012 -0.00008 0.00004 1.89175 A13 1.80287 0.00000 -0.00021 0.00015 -0.00006 1.80282 A14 1.99777 0.00002 0.00020 0.00006 0.00026 1.99803 A15 1.85248 -0.00001 -0.00023 -0.00004 -0.00027 1.85221 A16 2.00893 0.00002 0.00003 0.00009 0.00013 2.00906 A17 2.19485 -0.00002 0.00008 -0.00016 -0.00008 2.19477 A18 2.07901 0.00000 -0.00011 0.00006 -0.00004 2.07897 A19 2.04397 -0.00003 -0.00006 -0.00008 -0.00014 2.04384 A20 1.68725 0.00001 0.00008 0.00003 0.00011 1.68737 A21 1.86097 0.00001 0.00000 0.00012 0.00012 1.86109 A22 1.94820 -0.00002 -0.00009 -0.00026 -0.00035 1.94785 A23 1.95348 0.00001 0.00005 0.00002 0.00007 1.95355 A24 2.13660 0.00000 -0.00006 0.00004 -0.00002 2.13658 A25 2.19308 -0.00001 0.00001 -0.00006 -0.00005 2.19303 A26 1.96591 0.00000 0.00003 -0.00004 0.00000 1.96590 A27 2.13837 0.00000 -0.00005 0.00000 -0.00005 2.13832 A28 2.17884 0.00000 0.00002 0.00004 0.00006 2.17889 A29 2.15892 -0.00001 0.00004 -0.00004 0.00000 2.15893 A30 2.15418 0.00001 0.00004 0.00000 0.00004 2.15423 A31 1.97006 0.00000 -0.00009 0.00004 -0.00005 1.97001 A32 2.15691 0.00000 0.00003 0.00000 0.00003 2.15694 A33 2.15410 -0.00001 0.00004 -0.00006 -0.00002 2.15408 A34 1.97218 0.00000 -0.00007 0.00006 -0.00001 1.97216 D1 -3.13965 0.00003 0.00005 0.00033 0.00038 -3.13927 D2 -1.04265 0.00000 -0.00019 0.00022 0.00002 -1.04263 D3 0.88378 0.00002 -0.00010 0.00059 0.00049 0.88427 D4 -0.03617 0.00002 0.00048 0.00031 0.00079 -0.03538 D5 2.06083 -0.00001 0.00023 0.00020 0.00043 2.06126 D6 -2.29593 0.00000 0.00032 0.00058 0.00090 -2.29503 D7 -0.00198 0.00000 0.00045 -0.00031 0.00014 -0.00184 D8 3.10901 -0.00002 0.00078 -0.00047 0.00031 3.10932 D9 -3.10259 0.00001 0.00000 -0.00030 -0.00030 -3.10289 D10 0.00841 0.00000 0.00033 -0.00046 -0.00013 0.00827 D11 1.00901 -0.00001 -0.00024 0.00001 -0.00023 1.00879 D12 -0.99759 0.00000 -0.00017 0.00025 0.00008 -0.99751 D13 3.14032 -0.00002 -0.00029 -0.00002 -0.00031 3.14001 D14 1.13372 -0.00001 -0.00022 0.00022 0.00000 1.13371 D15 -1.01993 -0.00001 -0.00016 0.00011 -0.00005 -1.01998 D16 -3.02654 0.00001 -0.00009 0.00035 0.00026 -3.02627 D17 -0.78673 -0.00003 -0.00078 -0.00070 -0.00148 -0.78821 D18 2.36740 -0.00002 -0.00088 -0.00075 -0.00163 2.36577 D19 -3.04448 -0.00002 -0.00085 -0.00037 -0.00122 -3.04570 D20 0.10965 -0.00001 -0.00095 -0.00042 -0.00137 0.10828 D21 1.15368 0.00001 -0.00067 -0.00035 -0.00102 1.15266 D22 -1.97538 0.00002 -0.00077 -0.00040 -0.00117 -1.97655 D23 3.10969 -0.00002 -0.00054 0.00021 -0.00033 3.10936 D24 -0.00348 0.00000 -0.00085 0.00036 -0.00048 -0.00397 D25 1.09586 -0.00002 -0.00032 0.00005 -0.00027 1.09559 D26 -2.01731 -0.00001 -0.00064 0.00021 -0.00043 -2.01774 D27 -0.91299 -0.00001 -0.00016 0.00011 -0.00005 -0.91304 D28 2.25703 0.00000 -0.00047 0.00026 -0.00021 2.25682 D29 -0.92362 0.00001 -0.00023 0.00015 -0.00008 -0.92370 D30 -3.06518 0.00001 -0.00014 0.00019 0.00005 -3.06514 D31 1.11042 -0.00001 -0.00017 0.00007 -0.00010 1.11033 D32 0.94847 0.00000 -0.00071 -0.00025 -0.00096 0.94751 D33 -2.18534 0.00001 -0.00082 -0.00022 -0.00104 -2.18638 D34 -3.06918 -0.00001 -0.00046 -0.00045 -0.00091 -3.07009 D35 0.08020 0.00000 -0.00057 -0.00043 -0.00099 0.07921 D36 -1.09263 0.00000 -0.00075 -0.00027 -0.00102 -1.09365 D37 2.05675 0.00000 -0.00086 -0.00024 -0.00110 2.05565 D38 -0.07005 0.00001 0.00039 -0.00008 0.00031 -0.06974 D39 1.86500 0.00002 0.00040 0.00000 0.00040 1.86540 D40 -0.11117 0.00001 0.00108 0.00051 0.00159 -0.10958 D41 3.01754 0.00000 0.00119 0.00056 0.00174 3.01929 D42 3.02234 0.00001 0.00119 0.00048 0.00167 3.02401 D43 -0.13213 0.00000 0.00130 0.00053 0.00183 -0.13031 D44 3.13150 0.00000 0.00019 0.00010 0.00029 3.13179 D45 -0.01102 0.00001 0.00029 0.00014 0.00043 -0.01059 D46 -0.00121 0.00000 0.00007 0.00013 0.00020 -0.00101 D47 3.13945 0.00001 0.00017 0.00017 0.00034 3.13980 D48 -0.02006 0.00001 -0.00012 0.00050 0.00037 -0.01968 D49 3.12982 -0.00001 -0.00004 -0.00018 -0.00022 3.12961 D50 3.13563 0.00001 -0.00024 0.00044 0.00020 3.13583 D51 0.00233 -0.00001 -0.00016 -0.00023 -0.00039 0.00194 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003496 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-1.834821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003702 -0.535156 -0.231490 2 6 0 -1.545414 -0.777906 -0.017134 3 6 0 -2.271686 1.757411 -0.163078 4 6 0 -3.384566 0.750607 -0.308599 5 1 0 -3.660043 -1.389818 -0.347562 6 1 0 -4.390099 1.101118 -0.488142 7 1 0 -2.583350 2.816345 -0.259009 8 1 0 -1.282802 -1.849462 0.036852 9 8 0 -1.335902 1.585964 -1.253169 10 8 0 -1.292635 -0.595504 -2.687520 11 16 0 -0.717460 0.026056 -1.502802 12 6 0 -1.496326 1.438217 1.116677 13 6 0 -1.023021 0.030523 1.142016 14 6 0 -0.211136 -0.485115 2.069141 15 1 0 0.117580 -1.513640 2.072446 16 1 0 0.180710 0.083814 2.900306 17 6 0 -1.298520 2.341739 2.076425 18 1 0 -0.761251 2.134254 2.991910 19 1 0 -1.658782 3.359787 2.019446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493814 0.000000 3 C 2.407569 2.641326 0.000000 4 C 1.343201 2.409105 1.507757 0.000000 5 H 1.083837 2.226045 3.444796 2.158431 0.000000 6 H 2.159944 3.441629 2.241442 1.079903 2.599520 7 H 3.377871 3.748928 1.108008 2.216231 4.342686 8 H 2.181949 1.104586 3.745316 3.361117 2.451596 9 O 2.885227 2.675735 1.446853 2.405631 3.882916 10 O 2.993906 2.688517 3.587137 3.442013 3.422128 11 S 2.675462 1.881242 2.684784 3.010739 3.463824 12 C 2.825586 2.489807 1.529980 2.463670 3.850123 13 C 2.475804 1.506679 2.498915 2.863512 3.345160 14 C 3.618539 2.493706 3.775922 4.153470 4.307423 15 H 4.000994 2.770054 4.626654 4.802209 4.488007 16 H 4.509074 3.497646 4.266086 4.842817 5.241338 17 C 4.063328 3.765120 2.510749 3.545649 5.037560 18 H 4.748119 4.260274 3.518149 4.437299 5.654569 19 H 4.695327 4.613135 2.776089 3.899479 5.671553 6 7 8 9 10 6 H 0.000000 7 H 2.501769 0.000000 8 H 4.317040 4.852702 0.000000 9 O 3.185665 2.014528 3.670030 0.000000 10 O 4.160537 4.382274 2.999118 2.611136 0.000000 11 S 3.958986 3.579704 2.491528 1.696496 1.456269 12 C 3.326109 2.230106 3.467052 2.379861 4.318498 13 C 3.891118 3.486876 2.196182 2.873013 3.889723 14 C 5.149715 4.684797 2.672098 4.073354 4.879308 15 H 5.806267 5.610658 2.493490 4.772826 5.048659 16 H 5.780033 5.008795 3.752172 4.669896 5.818593 17 C 4.204046 2.707451 4.661144 3.414497 5.596660 18 H 5.132901 3.788637 4.987421 4.318743 6.323754 19 H 4.341621 2.518236 5.586440 3.736403 6.159051 11 12 13 14 15 11 S 0.000000 12 C 3.076118 0.000000 13 C 2.662414 1.485349 0.000000 14 C 3.643684 2.501621 1.335889 0.000000 15 H 3.981250 3.497377 2.133333 1.079782 0.000000 16 H 4.494153 2.797890 2.131524 1.080768 1.800333 17 C 4.302428 1.332890 2.508135 3.028789 4.107226 18 H 4.964761 2.131033 2.813595 2.831117 3.863274 19 H 4.940250 2.129275 3.501153 4.108700 5.187346 16 17 18 19 16 H 0.000000 17 C 2.822256 0.000000 18 H 2.258314 1.081583 0.000000 19 H 3.858969 1.081414 1.803658 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541481 -0.128234 1.716146 2 6 0 0.334415 0.959804 0.713761 3 6 0 -0.401893 -1.457229 -0.055916 4 6 0 0.171772 -1.362082 1.335194 5 1 0 1.002566 0.121513 2.664688 6 1 0 0.277622 -2.262035 1.922621 7 1 0 -0.676371 -2.480689 -0.379755 8 1 0 0.655687 1.953674 1.073091 9 8 0 0.612086 -1.066696 -1.011277 10 8 0 2.733911 0.269769 -0.283434 11 16 0 1.369353 0.431414 -0.765692 12 6 0 -1.526684 -0.428217 -0.185600 13 6 0 -1.070696 0.939874 0.170301 14 6 0 -1.798835 2.049930 0.021346 15 1 0 -1.450408 3.035652 0.291311 16 1 0 -2.803600 2.053946 -0.376763 17 6 0 -2.759595 -0.761551 -0.566930 18 1 0 -3.570647 -0.051619 -0.656441 19 1 0 -3.052254 -1.771433 -0.819807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655264 0.9800269 0.8638200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2303237540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000462 0.000028 -0.000099 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879528309E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9990 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 -0.000025622 -0.000010269 0.000033478 2 6 0.000025193 0.000046826 -0.000047878 3 6 0.000060284 0.000015077 -0.000070353 4 6 0.000013046 -0.000025549 0.000032795 5 1 -0.000009175 0.000020949 -0.000012846 6 1 -0.000010904 -0.000006270 -0.000016685 7 1 0.000001459 -0.000011416 -0.000001230 8 1 0.000000075 -0.000012435 -0.000027115 9 8 -0.000091735 0.000095466 0.000031680 10 8 0.000003742 0.000005001 0.000001501 11 16 0.000027593 -0.000114493 0.000049570 12 6 -0.000016581 -0.000003915 0.000010346 13 6 0.000019862 -0.000001853 0.000010171 14 6 0.000006705 0.000011705 0.000006923 15 1 -0.000004601 -0.000004392 -0.000003528 16 1 -0.000005816 -0.000002813 -0.000001036 17 6 0.000009272 -0.000001840 0.000009341 18 1 -0.000000928 -0.000000440 -0.000001734 19 1 -0.000001868 0.000000663 -0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114493 RMS 0.000031395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087117 RMS 0.000014315 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -2.38D-07 DEPred=-1.83D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.86D-03 DXMaxT set to 2.13D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00904 0.01022 0.01226 0.01565 Eigenvalues --- 0.01815 0.02382 0.02532 0.02661 0.02825 Eigenvalues --- 0.03568 0.04350 0.04808 0.06638 0.07018 Eigenvalues --- 0.07940 0.08437 0.10406 0.12090 0.12639 Eigenvalues --- 0.14126 0.15476 0.15883 0.15991 0.15999 Eigenvalues --- 0.16004 0.16099 0.18083 0.20446 0.23968 Eigenvalues --- 0.24907 0.25270 0.27212 0.27718 0.28805 Eigenvalues --- 0.29627 0.31140 0.31492 0.31696 0.31785 Eigenvalues --- 0.36101 0.37008 0.37228 0.37234 0.37243 Eigenvalues --- 0.39986 0.47742 0.54289 0.58733 0.72378 Eigenvalues --- 0.99858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.23189674D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34915 -0.29300 -0.12828 0.06330 0.00882 Iteration 1 RMS(Cart)= 0.00055249 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82290 0.00002 -0.00003 0.00011 0.00007 2.82297 R2 2.53828 -0.00002 0.00005 -0.00005 -0.00001 2.53828 R3 2.04816 -0.00001 0.00001 -0.00004 -0.00002 2.04813 R4 2.08737 0.00001 0.00002 0.00003 0.00006 2.08742 R5 3.55503 -0.00006 -0.00016 -0.00014 -0.00031 3.55473 R6 2.84721 0.00002 -0.00004 0.00009 0.00005 2.84726 R7 2.84925 0.00001 -0.00002 0.00007 0.00004 2.84929 R8 2.09383 -0.00001 0.00000 -0.00003 -0.00003 2.09380 R9 2.73416 -0.00006 -0.00002 -0.00009 -0.00011 2.73405 R10 2.89124 0.00001 -0.00002 0.00008 0.00006 2.89131 R11 2.04072 0.00001 0.00008 -0.00001 0.00007 2.04079 R12 3.20591 0.00009 0.00001 0.00016 0.00017 3.20608 R13 2.75195 0.00000 0.00004 0.00002 0.00006 2.75201 R14 2.80690 0.00001 0.00001 0.00003 0.00004 2.80694 R15 2.51880 0.00000 0.00000 0.00003 0.00003 2.51883 R16 2.52446 0.00000 0.00000 0.00002 0.00001 2.52448 R17 2.04049 0.00000 0.00001 0.00001 0.00001 2.04051 R18 2.04236 0.00000 0.00001 -0.00001 0.00000 2.04235 R19 2.04390 0.00000 0.00001 0.00000 0.00000 2.04390 R20 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 A1 2.02706 0.00000 -0.00008 -0.00002 -0.00010 2.02696 A2 2.06962 0.00002 0.00011 0.00007 0.00018 2.06980 A3 2.18582 -0.00002 -0.00002 -0.00006 -0.00009 2.18573 A4 1.97877 0.00000 -0.00002 -0.00002 -0.00004 1.97873 A5 1.82025 0.00002 0.00019 0.00005 0.00024 1.82049 A6 1.94086 -0.00001 -0.00015 -0.00002 -0.00018 1.94068 A7 1.92681 -0.00002 -0.00030 -0.00004 -0.00033 1.92648 A8 1.98284 0.00001 0.00020 0.00001 0.00020 1.98305 A9 1.79843 0.00000 0.00008 0.00003 0.00011 1.79854 A10 2.00667 0.00000 -0.00007 0.00001 -0.00006 2.00661 A11 1.90238 0.00001 0.00011 -0.00001 0.00010 1.90248 A12 1.89175 -0.00002 -0.00009 0.00003 -0.00006 1.89169 A13 1.80282 -0.00001 -0.00002 -0.00003 -0.00005 1.80276 A14 1.99803 0.00001 0.00014 -0.00004 0.00010 1.99813 A15 1.85221 0.00001 -0.00005 0.00004 -0.00001 1.85219 A16 2.00906 0.00001 0.00006 0.00001 0.00007 2.00913 A17 2.19477 -0.00002 -0.00005 -0.00004 -0.00009 2.19467 A18 2.07897 0.00000 -0.00001 0.00003 0.00002 2.07899 A19 2.04384 -0.00001 -0.00002 -0.00008 -0.00009 2.04374 A20 1.68737 0.00000 0.00003 0.00004 0.00006 1.68743 A21 1.86109 0.00000 0.00004 -0.00003 0.00001 1.86110 A22 1.94785 -0.00001 -0.00009 -0.00012 -0.00021 1.94764 A23 1.95355 0.00000 0.00003 0.00001 0.00004 1.95358 A24 2.13658 0.00000 0.00001 0.00000 0.00000 2.13658 A25 2.19303 -0.00001 -0.00003 -0.00001 -0.00004 2.19300 A26 1.96590 0.00000 -0.00001 -0.00004 -0.00005 1.96586 A27 2.13832 0.00000 -0.00001 0.00001 0.00001 2.13832 A28 2.17889 0.00000 0.00002 0.00003 0.00004 2.17894 A29 2.15893 -0.00001 -0.00003 -0.00001 -0.00004 2.15889 A30 2.15423 0.00000 0.00002 0.00002 0.00004 2.15426 A31 1.97001 0.00000 0.00001 -0.00001 0.00000 1.97001 A32 2.15694 0.00000 0.00001 0.00002 0.00002 2.15696 A33 2.15408 0.00000 -0.00002 0.00000 -0.00003 2.15406 A34 1.97216 0.00000 0.00001 -0.00001 0.00000 1.97216 D1 -3.13927 0.00001 0.00027 0.00005 0.00032 -3.13895 D2 -1.04263 0.00000 0.00002 0.00003 0.00005 -1.04258 D3 0.88427 0.00001 0.00015 0.00008 0.00023 0.88450 D4 -0.03538 0.00000 0.00042 -0.00019 0.00023 -0.03516 D5 2.06126 -0.00001 0.00017 -0.00022 -0.00004 2.06122 D6 -2.29503 0.00000 0.00030 -0.00017 0.00014 -2.29490 D7 -0.00184 0.00000 0.00012 0.00000 0.00012 -0.00172 D8 3.10932 -0.00001 0.00004 -0.00018 -0.00014 3.10919 D9 -3.10289 0.00001 -0.00005 0.00026 0.00021 -3.10268 D10 0.00827 0.00000 -0.00013 0.00008 -0.00004 0.00823 D11 1.00879 -0.00001 -0.00014 -0.00011 -0.00025 1.00853 D12 -0.99751 0.00000 -0.00006 0.00001 -0.00005 -0.99757 D13 3.14001 -0.00002 -0.00021 -0.00012 -0.00033 3.13968 D14 1.13371 0.00000 -0.00013 0.00000 -0.00013 1.13358 D15 -1.01998 -0.00001 -0.00008 -0.00012 -0.00020 -1.02017 D16 -3.02627 0.00000 0.00000 0.00001 0.00000 -3.02627 D17 -0.78821 -0.00001 -0.00047 -0.00017 -0.00064 -0.78884 D18 2.36577 -0.00001 -0.00057 -0.00037 -0.00094 2.36483 D19 -3.04570 0.00000 -0.00047 -0.00013 -0.00060 -3.04630 D20 0.10828 -0.00001 -0.00058 -0.00033 -0.00091 0.10737 D21 1.15266 0.00001 -0.00027 -0.00011 -0.00037 1.15228 D22 -1.97655 0.00001 -0.00037 -0.00031 -0.00068 -1.97723 D23 3.10936 0.00000 -0.00017 0.00003 -0.00014 3.10922 D24 -0.00397 0.00001 -0.00010 0.00020 0.00010 -0.00387 D25 1.09559 0.00000 -0.00018 0.00007 -0.00010 1.09548 D26 -2.01774 0.00001 -0.00010 0.00024 0.00013 -2.01761 D27 -0.91304 -0.00001 -0.00012 0.00001 -0.00011 -0.91315 D28 2.25682 0.00000 -0.00005 0.00018 0.00013 2.25695 D29 -0.92370 0.00000 -0.00003 -0.00018 -0.00020 -0.92390 D30 -3.06514 0.00000 0.00001 -0.00016 -0.00015 -3.06528 D31 1.11033 -0.00001 -0.00011 -0.00012 -0.00023 1.11009 D32 0.94751 0.00000 -0.00021 -0.00012 -0.00033 0.94719 D33 -2.18638 0.00000 -0.00023 -0.00024 -0.00047 -2.18685 D34 -3.07009 0.00000 -0.00027 -0.00011 -0.00038 -3.07047 D35 0.07921 0.00000 -0.00029 -0.00023 -0.00053 0.07868 D36 -1.09365 0.00000 -0.00026 -0.00014 -0.00040 -1.09405 D37 2.05565 0.00000 -0.00028 -0.00026 -0.00055 2.05510 D38 -0.06974 0.00001 0.00017 0.00018 0.00035 -0.06939 D39 1.86540 0.00001 0.00021 0.00013 0.00033 1.86573 D40 -0.10958 0.00000 0.00043 0.00019 0.00062 -0.10896 D41 3.01929 0.00000 0.00053 0.00040 0.00093 3.02022 D42 3.02401 0.00000 0.00045 0.00032 0.00077 3.02478 D43 -0.13031 0.00000 0.00056 0.00052 0.00108 -0.12923 D44 3.13179 0.00000 0.00014 0.00005 0.00019 3.13198 D45 -0.01059 0.00000 0.00009 0.00005 0.00015 -0.01044 D46 -0.00101 0.00000 0.00011 -0.00009 0.00002 -0.00098 D47 3.13980 0.00000 0.00007 -0.00009 -0.00002 3.13977 D48 -0.01968 0.00000 0.00003 0.00002 0.00005 -0.01963 D49 3.12961 0.00001 0.00001 0.00029 0.00030 3.12991 D50 3.13583 0.00000 -0.00008 -0.00020 -0.00028 3.13555 D51 0.00194 0.00000 -0.00010 0.00006 -0.00004 0.00190 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-5.965800D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003554 -0.535381 -0.231412 2 6 0 -1.545119 -0.777771 -0.017387 3 6 0 -2.271938 1.757387 -0.163030 4 6 0 -3.384650 0.750324 -0.308279 5 1 0 -3.659825 -1.390073 -0.347549 6 1 0 -4.390328 1.100603 -0.487696 7 1 0 -2.583915 2.816219 -0.258921 8 1 0 -1.282195 -1.849306 0.036097 9 8 0 -1.336351 1.586264 -1.253266 10 8 0 -1.292374 -0.595070 -2.687649 11 16 0 -0.717350 0.026465 -1.502805 12 6 0 -1.496226 1.438281 1.116573 13 6 0 -1.023001 0.030541 1.142003 14 6 0 -0.211703 -0.485321 2.069528 15 1 0 0.116712 -1.513950 2.072955 16 1 0 0.179736 0.083411 2.901019 17 6 0 -1.297929 2.341961 2.076092 18 1 0 -0.760271 2.134616 2.991383 19 1 0 -1.658124 3.360035 2.019059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641307 0.000000 4 C 1.343198 2.409060 1.507780 0.000000 5 H 1.083825 2.226186 3.444820 2.158371 0.000000 6 H 2.159923 3.441613 2.241506 1.079942 2.599374 7 H 3.377881 3.748893 1.107994 2.216198 4.342618 8 H 2.181980 1.104616 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882968 10 O 2.994128 2.688412 3.587102 3.442253 3.422415 11 S 2.675601 1.881080 2.684741 3.010872 3.464008 12 C 2.825676 2.489808 1.530013 2.463662 3.850247 13 C 2.475707 1.506705 2.498990 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000471 2.770048 4.626761 4.801744 4.487362 16 H 4.508699 3.497692 4.266298 4.842438 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748433 4.260361 3.518204 4.437498 5.655025 19 H 4.695644 4.613168 2.776106 3.899741 5.671963 6 7 8 9 10 6 H 0.000000 7 H 2.501760 0.000000 8 H 4.317038 4.852693 0.000000 9 O 3.185709 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579670 2.491141 1.696586 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196368 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049080 16 H 5.779581 5.009114 3.752388 4.670671 5.818991 17 C 4.204392 2.707576 4.661388 3.414262 5.596375 18 H 5.133272 3.788765 4.987760 4.318519 6.323427 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797994 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129279 3.501163 4.108703 5.187357 16 17 18 19 16 H 0.000000 17 C 2.822241 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858995 1.081419 1.803664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653910 0.9800112 0.8638531 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2286893632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000014 -0.000056 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880314863E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9990 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 -0.000002998 0.000010836 0.000020829 2 6 0.000006523 0.000019302 -0.000029516 3 6 0.000049316 -0.000004387 -0.000037131 4 6 -0.000001001 -0.000015703 0.000003237 5 1 0.000001243 0.000009811 -0.000004833 6 1 0.000006736 -0.000005517 -0.000005891 7 1 0.000000612 -0.000002474 0.000009835 8 1 -0.000006041 -0.000003501 0.000000801 9 8 -0.000077126 0.000072733 0.000021043 10 8 0.000014670 0.000010730 0.000015774 11 16 0.000014120 -0.000085940 0.000002547 12 6 -0.000004635 0.000007445 0.000017184 13 6 0.000013286 -0.000008148 0.000014342 14 6 -0.000012509 0.000009980 -0.000000121 15 1 0.000001166 0.000000256 -0.000006823 16 1 -0.000002177 -0.000000119 -0.000006655 17 6 0.000003975 -0.000011703 -0.000008134 18 1 -0.000003963 -0.000001942 -0.000003618 19 1 -0.000001198 -0.000001658 -0.000002871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085940 RMS 0.000022008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067125 RMS 0.000010068 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -7.87D-08 DEPred=-5.97D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.02D-03 DXMaxT set to 2.13D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00909 0.01031 0.01282 0.01521 Eigenvalues --- 0.01796 0.02368 0.02525 0.02667 0.02843 Eigenvalues --- 0.03714 0.04547 0.04809 0.05783 0.06918 Eigenvalues --- 0.07953 0.08376 0.10508 0.12020 0.12664 Eigenvalues --- 0.13794 0.15339 0.15859 0.15967 0.15999 Eigenvalues --- 0.16000 0.16071 0.17870 0.20413 0.23965 Eigenvalues --- 0.24894 0.25371 0.26987 0.27675 0.28878 Eigenvalues --- 0.29573 0.31174 0.31491 0.31658 0.31923 Eigenvalues --- 0.34989 0.37066 0.37226 0.37229 0.37243 Eigenvalues --- 0.40244 0.42103 0.54449 0.58935 0.71937 Eigenvalues --- 1.00482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.93605776D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29520 -0.19222 -0.17348 0.05899 0.01151 Iteration 1 RMS(Cart)= 0.00019516 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 0.00002 -0.00002 0.00000 2.82297 R2 2.53828 -0.00002 -0.00001 0.00001 0.00000 2.53828 R3 2.04813 -0.00001 -0.00001 -0.00002 -0.00002 2.04811 R4 2.08742 0.00000 0.00003 0.00000 0.00003 2.08745 R5 3.55473 -0.00002 -0.00008 -0.00008 -0.00016 3.55456 R6 2.84726 0.00000 0.00002 -0.00003 -0.00001 2.84725 R7 2.84929 0.00000 0.00003 -0.00002 0.00001 2.84930 R8 2.09380 0.00000 -0.00001 -0.00001 -0.00002 2.09379 R9 2.73405 -0.00004 -0.00006 -0.00008 -0.00014 2.73391 R10 2.89131 0.00000 0.00004 -0.00002 0.00002 2.89132 R11 2.04079 -0.00001 0.00004 -0.00002 0.00002 2.04081 R12 3.20608 0.00007 0.00003 0.00014 0.00017 3.20626 R13 2.75201 -0.00002 0.00001 0.00000 0.00001 2.75202 R14 2.80694 0.00000 0.00002 -0.00004 -0.00002 2.80692 R15 2.51883 -0.00002 0.00000 -0.00003 -0.00003 2.51880 R16 2.52448 -0.00002 0.00001 -0.00004 -0.00004 2.52444 R17 2.04051 0.00000 0.00001 0.00000 0.00001 2.04051 R18 2.04235 -0.00001 0.00000 -0.00001 -0.00001 2.04234 R19 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02696 0.00000 -0.00005 0.00000 -0.00004 2.02692 A2 2.06980 0.00000 0.00011 -0.00001 0.00010 2.06990 A3 2.18573 -0.00001 -0.00007 0.00000 -0.00006 2.18567 A4 1.97873 0.00000 -0.00002 -0.00003 -0.00004 1.97869 A5 1.82049 0.00000 0.00012 0.00004 0.00015 1.82065 A6 1.94068 -0.00001 -0.00007 -0.00003 -0.00010 1.94058 A7 1.92648 0.00000 -0.00016 0.00006 -0.00010 1.92637 A8 1.98305 0.00000 0.00010 -0.00004 0.00007 1.98311 A9 1.79854 0.00000 0.00003 0.00001 0.00004 1.79858 A10 2.00661 0.00000 -0.00004 0.00000 -0.00003 2.00657 A11 1.90248 0.00000 0.00004 -0.00004 0.00000 1.90248 A12 1.89169 -0.00001 -0.00006 0.00002 -0.00004 1.89165 A13 1.80276 0.00000 0.00001 0.00003 0.00004 1.80280 A14 1.99813 0.00000 0.00004 -0.00007 -0.00003 1.99810 A15 1.85219 0.00001 0.00002 0.00006 0.00009 1.85228 A16 2.00913 0.00001 0.00003 -0.00001 0.00002 2.00915 A17 2.19467 -0.00001 -0.00006 0.00001 -0.00005 2.19462 A18 2.07899 0.00000 0.00002 0.00000 0.00002 2.07901 A19 2.04374 -0.00001 -0.00002 -0.00006 -0.00008 2.04367 A20 1.68743 -0.00001 0.00002 0.00002 0.00004 1.68747 A21 1.86110 0.00000 0.00002 0.00001 0.00003 1.86113 A22 1.94764 0.00000 -0.00005 -0.00007 -0.00012 1.94752 A23 1.95358 0.00000 0.00001 0.00003 0.00004 1.95362 A24 2.13658 0.00000 0.00001 -0.00002 -0.00001 2.13657 A25 2.19300 0.00000 -0.00002 0.00000 -0.00003 2.19297 A26 1.96586 0.00000 -0.00003 -0.00001 -0.00003 1.96582 A27 2.13832 0.00000 0.00001 -0.00001 0.00001 2.13833 A28 2.17894 0.00000 0.00001 0.00001 0.00003 2.17896 A29 2.15889 0.00000 -0.00003 -0.00001 -0.00004 2.15884 A30 2.15426 0.00000 0.00001 0.00000 0.00001 2.15427 A31 1.97001 0.00001 0.00002 0.00001 0.00003 1.97005 A32 2.15696 0.00000 0.00000 0.00000 0.00001 2.15697 A33 2.15406 0.00000 -0.00002 -0.00001 -0.00003 2.15403 A34 1.97216 0.00000 0.00002 0.00000 0.00002 1.97219 D1 -3.13895 0.00000 0.00019 -0.00004 0.00015 -3.13880 D2 -1.04258 0.00000 0.00007 0.00004 0.00010 -1.04247 D3 0.88450 0.00000 0.00012 0.00006 0.00018 0.88468 D4 -0.03516 0.00000 0.00015 -0.00014 0.00001 -0.03515 D5 2.06122 0.00000 0.00002 -0.00006 -0.00004 2.06118 D6 -2.29490 0.00000 0.00008 -0.00004 0.00004 -2.29486 D7 -0.00172 0.00000 0.00001 -0.00003 -0.00003 -0.00175 D8 3.10919 0.00000 -0.00012 -0.00009 -0.00022 3.10897 D9 -3.10268 0.00000 0.00005 0.00008 0.00013 -3.10255 D10 0.00823 0.00000 -0.00008 0.00002 -0.00006 0.00816 D11 1.00853 -0.00001 -0.00011 -0.00012 -0.00023 1.00830 D12 -0.99757 0.00000 -0.00007 -0.00005 -0.00012 -0.99769 D13 3.13968 -0.00001 -0.00015 -0.00010 -0.00024 3.13943 D14 1.13358 0.00000 -0.00011 -0.00003 -0.00014 1.13344 D15 -1.02017 0.00000 -0.00009 -0.00010 -0.00019 -1.02037 D16 -3.02627 0.00000 -0.00005 -0.00004 -0.00009 -3.02636 D17 -0.78884 0.00000 -0.00021 -0.00010 -0.00031 -0.78915 D18 2.36483 0.00000 -0.00025 -0.00006 -0.00031 2.36452 D19 -3.04630 0.00000 -0.00021 -0.00001 -0.00022 -3.04652 D20 0.10737 0.00000 -0.00026 0.00003 -0.00022 0.10715 D21 1.15228 0.00001 -0.00009 -0.00007 -0.00016 1.15213 D22 -1.97723 0.00000 -0.00013 -0.00002 -0.00016 -1.97739 D23 3.10922 0.00001 -0.00001 0.00012 0.00011 3.10933 D24 -0.00387 0.00001 0.00011 0.00018 0.00029 -0.00358 D25 1.09548 0.00001 -0.00003 0.00011 0.00008 1.09557 D26 -2.01761 0.00001 0.00010 0.00017 0.00026 -2.01734 D27 -0.91315 0.00000 -0.00004 0.00005 0.00001 -0.91314 D28 2.25695 0.00000 0.00008 0.00010 0.00018 2.25713 D29 -0.92390 0.00000 -0.00007 -0.00020 -0.00027 -0.92417 D30 -3.06528 -0.00001 -0.00005 -0.00020 -0.00025 -3.06554 D31 1.11009 -0.00001 -0.00011 -0.00017 -0.00028 1.10982 D32 0.94719 0.00000 -0.00006 -0.00008 -0.00014 0.94705 D33 -2.18685 0.00000 -0.00004 -0.00016 -0.00020 -2.18705 D34 -3.07047 0.00000 -0.00013 -0.00012 -0.00025 -3.07072 D35 0.07868 0.00000 -0.00011 -0.00019 -0.00031 0.07837 D36 -1.09405 0.00000 -0.00008 -0.00008 -0.00016 -1.09421 D37 2.05510 0.00000 -0.00007 -0.00015 -0.00022 2.05488 D38 -0.06939 0.00001 0.00014 0.00019 0.00033 -0.06906 D39 1.86573 0.00001 0.00015 0.00019 0.00034 1.86607 D40 -0.10896 0.00000 0.00015 0.00012 0.00027 -0.10870 D41 3.02022 0.00000 0.00019 0.00008 0.00027 3.02048 D42 3.02478 0.00000 0.00013 0.00019 0.00033 3.02511 D43 -0.12923 0.00000 0.00018 0.00015 0.00033 -0.12890 D44 3.13198 0.00000 0.00000 0.00002 0.00001 3.13200 D45 -0.01044 0.00000 0.00003 0.00004 0.00007 -0.01037 D46 -0.00098 0.00000 0.00001 -0.00007 -0.00005 -0.00104 D47 3.13977 0.00000 0.00005 -0.00004 0.00001 3.13978 D48 -0.01963 0.00000 0.00007 0.00007 0.00013 -0.01950 D49 3.12991 0.00000 0.00001 -0.00005 -0.00004 3.12987 D50 3.13555 0.00000 0.00002 0.00011 0.00013 3.13568 D51 0.00190 0.00000 -0.00004 0.00000 -0.00004 0.00186 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.504435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8811 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4468 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,11) 1.6966 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1363 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5911 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2331 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.373 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.3065 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.193 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.3789 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6201 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.0487 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9701 -DE/DX = 0.0 ! ! A11 A(4,3,9) 109.0039 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.386 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.2908 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4844 -DE/DX = 0.0 ! ! A15 A(9,3,12) 106.1228 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1145 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7455 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1173 -DE/DX = 0.0 ! ! A19 A(3,9,11) 117.0978 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.6827 -DE/DX = 0.0 ! ! A21 A(2,11,10) 106.6332 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.5914 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9321 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.417 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.6494 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6353 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.5169 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.8438 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.695 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4302 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8735 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.585 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.4183 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9967 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8485 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -59.7352 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6779 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0143 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 118.099 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -131.4878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0988 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1432 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7705 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4714 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 57.7846 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) -57.1563 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 179.8903 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) 64.9493 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -58.4517 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) -173.3926 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.1974 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 135.4948 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -174.5402 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 6.152 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 66.0209 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -113.2869 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.145 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2218 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 62.7665 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -115.6003 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3196 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 129.3136 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -52.9358 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) -175.6279 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 63.6036 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.2699 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -125.2973 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -175.925 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) 4.5079 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -62.6845 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 117.7484 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) -3.9759 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) 106.8985 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2432 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 173.0456 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) 173.3071 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -7.4041 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) 179.4495 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.5983 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -0.0563 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.8958 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -1.1247 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 179.3305 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) 179.6537 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) 0.1089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003554 -0.535381 -0.231412 2 6 0 -1.545119 -0.777771 -0.017387 3 6 0 -2.271938 1.757387 -0.163030 4 6 0 -3.384650 0.750324 -0.308279 5 1 0 -3.659825 -1.390073 -0.347549 6 1 0 -4.390328 1.100603 -0.487696 7 1 0 -2.583915 2.816219 -0.258921 8 1 0 -1.282195 -1.849306 0.036097 9 8 0 -1.336351 1.586264 -1.253266 10 8 0 -1.292374 -0.595070 -2.687649 11 16 0 -0.717350 0.026465 -1.502805 12 6 0 -1.496226 1.438281 1.116573 13 6 0 -1.023001 0.030541 1.142003 14 6 0 -0.211703 -0.485321 2.069528 15 1 0 0.116712 -1.513950 2.072955 16 1 0 0.179736 0.083411 2.901019 17 6 0 -1.297929 2.341961 2.076092 18 1 0 -0.760271 2.134616 2.991383 19 1 0 -1.658124 3.360035 2.019059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641307 0.000000 4 C 1.343198 2.409060 1.507780 0.000000 5 H 1.083825 2.226186 3.444820 2.158371 0.000000 6 H 2.159923 3.441613 2.241506 1.079942 2.599374 7 H 3.377881 3.748893 1.107994 2.216198 4.342618 8 H 2.181980 1.104616 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882968 10 O 2.994128 2.688412 3.587102 3.442253 3.422415 11 S 2.675601 1.881080 2.684741 3.010872 3.464008 12 C 2.825676 2.489808 1.530013 2.463662 3.850247 13 C 2.475707 1.506705 2.498990 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000471 2.770048 4.626761 4.801744 4.487362 16 H 4.508699 3.497692 4.266298 4.842438 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748433 4.260361 3.518204 4.437498 5.655025 19 H 4.695644 4.613168 2.776106 3.899741 5.671963 6 7 8 9 10 6 H 0.000000 7 H 2.501760 0.000000 8 H 4.317038 4.852693 0.000000 9 O 3.185709 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579670 2.491141 1.696586 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196368 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049080 16 H 5.779581 5.009114 3.752388 4.670671 5.818991 17 C 4.204392 2.707576 4.661388 3.414262 5.596375 18 H 5.133272 3.788765 4.987760 4.318519 6.323427 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797994 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129279 3.501163 4.108703 5.187357 16 17 18 19 16 H 0.000000 17 C 2.822241 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858995 1.081419 1.803664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653910 0.9800112 0.8638531 ********************************************************************** 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 -- -1.17487 -1.11394 -1.04102 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61297 -0.60076 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47774 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40028 -0.38628 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11453 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18444 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20265 0.20501 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21590 0.21766 0.22627 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269405 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818509 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572694 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659675 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047358 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909686 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384564 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838196 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.061921 2 C -0.422826 3 C 0.161615 4 C -0.269405 5 H 0.154406 6 H 0.169330 7 H 0.149299 8 H 0.181491 9 O -0.572694 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.384564 15 H 0.161804 16 H 0.165131 17 C -0.320869 18 H 0.159427 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092485 2 C -0.241334 3 C 0.310914 4 C -0.100075 9 O -0.572694 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.057629 17 C -0.002448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6555 Y= 1.1125 Z= 0.5400 Tot= 3.8590 N-N= 3.512286893632D+02 E-N=-6.304273393296D+02 KE=-3.450294366467D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|XP715|20-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.0035542772,-0.535381301,-0.2314122157|C,-1.5451 187377,-0.7777712042,-0.0173866541|C,-2.2719378113,1.7573869797,-0.163 0300328|C,-3.3846496259,0.7503243722,-0.3082786612|H,-3.6598254243,-1. 390072908,-0.3475491399|H,-4.3903278108,1.1006034039,-0.4876964705|H,- 2.5839149528,2.816218853,-0.2589214495|H,-1.2821948188,-1.849305681,0. 0360967667|O,-1.3363506328,1.5862635331,-1.2532662637|O,-1.2923738238, -0.5950702627,-2.6876488651|S,-0.7173502428,0.0264645767,-1.5028049252 |C,-1.4962258016,1.4382810798,1.1165728592|C,-1.0230012719,0.030540792 6,1.1420030824|C,-0.2117025774,-0.4853209391,2.069527529|H,0.116711625 7,-1.5139497432,2.0729551728|H,0.1797363767,0.0834112911,2.9010187084| C,-1.2979293312,2.3419606471,2.0760921352|H,-0.7602714805,2.1346159044 ,2.9913830499|H,-1.6581238217,3.3600349357,2.019059284||Version=EM64W- G09RevD.01|State=1-A|HF=-0.034088|RMSD=5.259e-009|RMSF=2.201e-005|Dipo le=0.1753023,0.0726058,1.5063542|PG=C01 [X(C8H8O2S1)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 16:09:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0035542772,-0.535381301,-0.2314122157 C,0,-1.5451187377,-0.7777712042,-0.0173866541 C,0,-2.2719378113,1.7573869797,-0.1630300328 C,0,-3.3846496259,0.7503243722,-0.3082786612 H,0,-3.6598254243,-1.390072908,-0.3475491399 H,0,-4.3903278108,1.1006034039,-0.4876964705 H,0,-2.5839149528,2.816218853,-0.2589214495 H,0,-1.2821948188,-1.849305681,0.0360967667 O,0,-1.3363506328,1.5862635331,-1.2532662637 O,0,-1.2923738238,-0.5950702627,-2.6876488651 S,0,-0.7173502428,0.0264645767,-1.5028049252 C,0,-1.4962258016,1.4382810798,1.1165728592 C,0,-1.0230012719,0.0305407926,1.1420030824 C,0,-0.2117025774,-0.4853209391,2.069527529 H,0,0.1167116257,-1.5139497432,2.0729551728 H,0,0.1797363767,0.0834112911,2.9010187084 C,0,-1.2979293312,2.3419606471,2.0760921352 H,0,-0.7602714805,2.1346159044,2.9913830499 H,0,-1.6581238217,3.3600349357,2.019059284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8811 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4468 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.6966 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4563 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4854 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1363 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5911 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2331 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.373 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.3065 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.193 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.3789 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.6201 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 103.0487 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9701 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0039 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.386 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.2908 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.4844 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 106.1228 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1145 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7455 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1173 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 117.0978 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.6827 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 106.6332 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.5914 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9321 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.417 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.6494 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6353 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.5169 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.8438 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.695 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.4302 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8735 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.585 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.4183 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9967 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.8485 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -59.7352 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.6779 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0143 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 118.099 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -131.4878 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0988 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.1432 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7705 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.4714 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 57.7846 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) -57.1563 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 179.8903 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) 64.9493 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -58.4517 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) -173.3926 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -45.1974 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 135.4948 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -174.5402 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 6.152 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 66.0209 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -113.2869 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.145 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.2218 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 62.7665 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -115.6003 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -52.3196 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 129.3136 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -52.9358 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) -175.6279 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 63.6036 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 54.2699 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -125.2973 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -175.925 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) 4.5079 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -62.6845 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 117.7484 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) -3.9759 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) 106.8985 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -6.2432 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 173.0456 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) 173.3071 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -7.4041 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) 179.4495 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.5983 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -0.0563 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.8958 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -1.1247 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 179.3305 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) 179.6537 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) 0.1089 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 -3.003554 -0.535381 -0.231412 2 6 0 -1.545119 -0.777771 -0.017387 3 6 0 -2.271938 1.757387 -0.163030 4 6 0 -3.384650 0.750324 -0.308279 5 1 0 -3.659825 -1.390073 -0.347549 6 1 0 -4.390328 1.100603 -0.487696 7 1 0 -2.583915 2.816219 -0.258921 8 1 0 -1.282195 -1.849306 0.036097 9 8 0 -1.336351 1.586264 -1.253266 10 8 0 -1.292374 -0.595070 -2.687649 11 16 0 -0.717350 0.026465 -1.502805 12 6 0 -1.496226 1.438281 1.116573 13 6 0 -1.023001 0.030541 1.142003 14 6 0 -0.211703 -0.485321 2.069528 15 1 0 0.116712 -1.513950 2.072955 16 1 0 0.179736 0.083411 2.901019 17 6 0 -1.297929 2.341961 2.076092 18 1 0 -0.760271 2.134616 2.991383 19 1 0 -1.658124 3.360035 2.019059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641307 0.000000 4 C 1.343198 2.409060 1.507780 0.000000 5 H 1.083825 2.226186 3.444820 2.158371 0.000000 6 H 2.159923 3.441613 2.241506 1.079942 2.599374 7 H 3.377881 3.748893 1.107994 2.216198 4.342618 8 H 2.181980 1.104616 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882968 10 O 2.994128 2.688412 3.587102 3.442253 3.422415 11 S 2.675601 1.881080 2.684741 3.010872 3.464008 12 C 2.825676 2.489808 1.530013 2.463662 3.850247 13 C 2.475707 1.506705 2.498990 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000471 2.770048 4.626761 4.801744 4.487362 16 H 4.508699 3.497692 4.266298 4.842438 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748433 4.260361 3.518204 4.437498 5.655025 19 H 4.695644 4.613168 2.776106 3.899741 5.671963 6 7 8 9 10 6 H 0.000000 7 H 2.501760 0.000000 8 H 4.317038 4.852693 0.000000 9 O 3.185709 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579670 2.491141 1.696586 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196368 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049080 16 H 5.779581 5.009114 3.752388 4.670671 5.818991 17 C 4.204392 2.707576 4.661388 3.414262 5.596375 18 H 5.133272 3.788765 4.987760 4.318519 6.323427 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797994 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129279 3.501163 4.108703 5.187357 16 17 18 19 16 H 0.000000 17 C 2.822241 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858995 1.081419 1.803664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653910 0.9800112 0.8638531 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2286893632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_endo_minPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880314814E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.51D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17487 -1.11394 -1.04102 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61297 -0.60076 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47774 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40028 -0.38628 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11453 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18444 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20265 0.20501 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21590 0.21766 0.22627 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269405 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818509 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572694 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659675 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047358 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909686 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384564 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838196 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.061921 2 C -0.422826 3 C 0.161615 4 C -0.269405 5 H 0.154406 6 H 0.169330 7 H 0.149299 8 H 0.181491 9 O -0.572694 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.384564 15 H 0.161804 16 H 0.165131 17 C -0.320869 18 H 0.159427 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092485 2 C -0.241334 3 C 0.310914 4 C -0.100075 9 O -0.572694 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.057629 17 C -0.002448 APT charges: 1 1 C 0.005338 2 C -0.587277 3 C 0.368015 4 C -0.387841 5 H 0.172483 6 H 0.204272 7 H 0.105472 8 H 0.174003 9 O -0.777416 10 O -0.775100 11 S 1.476004 12 C -0.057646 13 C 0.227726 14 C -0.514792 15 H 0.210544 16 H 0.186278 17 C -0.411290 18 H 0.174694 19 H 0.206545 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177821 2 C -0.413274 3 C 0.473487 4 C -0.183569 9 O -0.777416 10 O -0.775100 11 S 1.476004 12 C -0.057646 13 C 0.227726 14 C -0.117970 17 C -0.030051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6555 Y= 1.1125 Z= 0.5400 Tot= 3.8590 N-N= 3.512286893632D+02 E-N=-6.304273393470D+02 KE=-3.450294366590D+01 Exact polarizability: 118.157 7.054 107.591 5.883 8.018 57.161 Approx polarizability: 88.068 8.799 85.169 7.796 8.347 44.204 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 --- -0.2325 -0.1920 -0.0978 1.2536 1.7001 2.2536 Low frequencies --- 61.5940 114.7806 173.1252 Diagonal vibrational polarizability: 21.1116930 26.0182991 22.2705355 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 -- 61.5939 114.7806 173.1252 Red. masses -- 3.9451 6.6746 5.4281 Frc consts -- 0.0088 0.0518 0.0959 IR Inten -- 0.3082 3.4210 5.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 0.02 -0.03 -0.13 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 -0.03 -0.01 -0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 1 0.04 0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 6 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 7 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 8 1 0.06 0.03 -0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 9 8 0.02 -0.10 0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 10 8 0.00 0.02 -0.10 0.01 0.31 -0.26 0.10 0.25 0.05 11 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 14 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 16 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 17 6 0.10 0.06 -0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 18 1 0.13 0.08 -0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 19 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 4 5 6 A A A Frequencies -- 217.1726 288.4842 300.4130 Red. masses -- 6.8183 8.0638 3.0516 Frc consts -- 0.1895 0.3954 0.1623 IR Inten -- 19.7562 10.7303 2.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 2 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 3 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 5 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 6 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 7 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 9 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 10 8 -0.11 0.29 0.34 0.29 0.11 -0.15 0.01 0.05 0.02 11 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 12 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 13 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 16 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 17 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 18 1 0.04 0.17 -0.15 -0.06 0.15 -0.22 -0.09 -0.42 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 7 8 9 A A A Frequencies -- 349.1213 362.3096 394.3968 Red. masses -- 3.9288 4.6315 2.7057 Frc consts -- 0.2821 0.3582 0.2480 IR Inten -- 8.4527 12.1407 5.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 6 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 10 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 11 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 16 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 17 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 19 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7371 470.3893 529.7268 Red. masses -- 3.3144 3.8548 3.1591 Frc consts -- 0.3880 0.5025 0.5223 IR Inten -- 15.1490 4.3140 20.8716 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 0.04 0.03 0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.28 -0.06 -0.05 0.21 0.01 0.03 0.05 -0.03 0.17 6 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 -0.02 0.03 0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 10 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 11 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 12 6 0.08 0.03 -0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 14 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 15 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 16 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 17 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 18 1 0.06 -0.01 -0.22 -0.18 -0.08 0.47 -0.14 -0.06 0.02 19 1 -0.08 -0.12 0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0078 609.5700 615.4242 Red. masses -- 2.6964 2.2178 1.5969 Frc consts -- 0.4982 0.4855 0.3563 IR Inten -- 8.0556 10.6653 7.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 10 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 11 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 12 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 16 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 17 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.6427 699.5392 752.7956 Red. masses -- 2.6892 3.4316 4.6457 Frc consts -- 0.6281 0.9894 1.5512 IR Inten -- 58.3749 41.9252 4.2406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.12 -0.09 -0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 6 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 7 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 8 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 8 0.12 0.20 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 10 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 11 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 12 6 0.01 -0.03 0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 13 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 14 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 0.19 0.02 -0.33 0.24 0.02 -0.33 -0.10 -0.07 0.41 16 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 17 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 18 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 19 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6656 841.0974 860.3224 Red. masses -- 2.2630 3.9900 1.9122 Frc consts -- 0.8958 1.6631 0.8339 IR Inten -- 11.3649 4.8871 7.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 5 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 13 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 14 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 15 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 17 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1218 947.8042 965.4016 Red. masses -- 1.7854 1.5818 1.5881 Frc consts -- 0.9101 0.8372 0.8721 IR Inten -- 7.6555 4.3709 1.9677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 -0.07 -0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 0.00 -0.17 -0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 4 6 0.04 0.03 -0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 0.16 0.06 -0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 6 1 -0.10 0.16 0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 0.13 -0.16 -0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 -0.13 -0.03 -0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 8 0.02 0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 6 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 14 6 0.04 0.01 0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.13 0.07 -0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 16 1 0.03 -0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 17 6 -0.04 0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 -0.42 -0.40 -0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 0.55 -0.12 0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1026.8670 1030.3211 1041.7849 Red. masses -- 3.5315 1.3593 1.3569 Frc consts -- 2.1940 0.8502 0.8676 IR Inten -- 105.8936 34.7158 108.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 3 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 5 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.05 0.03 -0.11 8 1 -0.17 0.07 0.11 -0.06 -0.02 0.10 0.03 0.02 -0.08 9 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 13 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 -0.14 0.06 0.05 0.24 0.08 -0.60 -0.07 -0.03 0.19 16 1 -0.01 -0.10 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 17 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4801 1076.7415 1086.2063 Red. masses -- 1.7437 4.2450 1.6097 Frc consts -- 1.1751 2.8997 1.1190 IR Inten -- 36.3363 180.1153 54.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.13 0.00 0.04 0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 6 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 0.15 -0.01 0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 9 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 10 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 11 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 12 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 -0.02 -0.01 0.06 -0.10 0.08 -0.11 0.05 -0.05 0.08 16 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 17 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 19 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.3635 1146.6272 1192.3487 Red. masses -- 1.7661 1.1694 1.2255 Frc consts -- 1.2945 0.9058 1.0265 IR Inten -- 88.8586 1.9975 3.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 16 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2946 1230.0970 1262.9743 Red. masses -- 1.9579 2.0928 1.8210 Frc consts -- 1.6564 1.8657 1.7114 IR Inten -- 20.9583 8.1304 42.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 10 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.3425 1313.6602 1330.6922 Red. masses -- 2.1590 2.4615 1.2079 Frc consts -- 2.1875 2.5027 1.2602 IR Inten -- 13.7140 7.6069 18.7142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 5 1 -0.07 -0.62 0.14 -0.01 -0.14 0.00 0.00 -0.04 0.02 6 1 -0.19 -0.29 -0.34 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 13 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 16 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 0.01 0.57 0.08 17 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 -0.16 -0.21 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 19 1 -0.16 0.05 -0.03 0.34 -0.12 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1944 1734.1692 1790.7219 Red. masses -- 1.4352 8.5856 9.7851 Frc consts -- 1.5415 15.2127 18.4872 IR Inten -- 48.4912 12.6113 9.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.23 0.00 0.07 13 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 14 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 16 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 17 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9285 2706.3425 2720.0026 Red. masses -- 9.9165 1.0677 1.0706 Frc consts -- 19.0338 4.6076 4.6668 IR Inten -- 0.7745 56.4782 41.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 16 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.18 0.01 -0.07 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7790 2728.9247 2756.3916 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7830 4.7972 4.8030 IR Inten -- 86.3274 70.8025 107.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.03 -0.11 -0.03 0.16 0.59 0.14 0.00 -0.01 0.00 16 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 17 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3254 2781.2543 2789.7482 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8371 IR Inten -- 153.5608 176.5748 145.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 15 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 16 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 19 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.674181841.551622089.17608 X 0.99940 -0.01031 0.03309 Y 0.01006 0.99992 0.00782 Z -0.03317 -0.00748 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07993 0.04703 0.04146 Rotational constants (GHZ): 1.66539 0.98001 0.86385 Zero-point vibrational energy 353085.1 (Joules/Mol) 84.38937 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.62 165.14 249.09 312.46 415.06 (Kelvin) 432.23 502.31 521.28 567.45 641.32 676.78 762.16 805.73 877.03 885.46 905.91 1006.48 1083.10 1179.31 1210.15 1237.81 1338.24 1363.68 1389.00 1477.43 1482.40 1498.89 1538.74 1549.19 1562.81 1604.76 1649.74 1715.52 1724.08 1769.83 1817.14 1886.73 1890.06 1914.57 1942.63 2495.08 2576.45 2596.89 3893.82 3913.47 3918.91 3926.31 3965.83 3990.19 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.020 24.312 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138618D-45 -45.858181 -105.592364 Total V=0 0.999048D+16 15.999586 36.840409 Vib (Bot) 0.221529D-59 -59.654570 -137.359724 Vib (Bot) 1 0.335202D+01 0.525306 1.209563 Vib (Bot) 2 0.178253D+01 0.251036 0.578031 Vib (Bot) 3 0.116285D+01 0.065524 0.150875 Vib (Bot) 4 0.911887D+00 -0.040059 -0.092239 Vib (Bot) 5 0.663437D+00 -0.178200 -0.410322 Vib (Bot) 6 0.632904D+00 -0.198662 -0.457437 Vib (Bot) 7 0.528769D+00 -0.276734 -0.637203 Vib (Bot) 8 0.505115D+00 -0.296609 -0.682968 Vib (Bot) 9 0.453767D+00 -0.343167 -0.790171 Vib (Bot) 10 0.386055D+00 -0.413351 -0.951775 Vib (Bot) 11 0.358467D+00 -0.445551 -1.025919 Vib (Bot) 12 0.301985D+00 -0.520014 -1.197377 Vib (Bot) 13 0.277534D+00 -0.556684 -1.281812 Vib (Bot) 14 0.242545D+00 -0.615208 -1.416568 Vib (Bot) 15 0.238773D+00 -0.622016 -1.432244 Vib (V=0) 0.159660D+03 2.203197 5.073049 Vib (V=0) 1 0.388910D+01 0.589850 1.358179 Vib (V=0) 2 0.235132D+01 0.371312 0.854978 Vib (V=0) 3 0.176579D+01 0.246939 0.568598 Vib (V=0) 4 0.153997D+01 0.187512 0.431763 Vib (V=0) 5 0.133075D+01 0.124097 0.285744 Vib (V=0) 6 0.130658D+01 0.116135 0.267411 Vib (V=0) 7 0.122773D+01 0.089104 0.205170 Vib (V=0) 8 0.121073D+01 0.083048 0.191226 Vib (V=0) 9 0.117521D+01 0.070114 0.161444 Vib (V=0) 10 0.113170D+01 0.053729 0.123717 Vib (V=0) 11 0.111522D+01 0.047361 0.109054 Vib (V=0) 12 0.108412D+01 0.035077 0.080768 Vib (V=0) 13 0.107186D+01 0.030139 0.069397 Vib (V=0) 14 0.105572D+01 0.023550 0.054226 Vib (V=0) 15 0.105409D+01 0.022876 0.052675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730929D+06 5.863875 13.502072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002999 0.000010836 0.000020829 2 6 0.000006522 0.000019300 -0.000029516 3 6 0.000049317 -0.000004387 -0.000037131 4 6 -0.000001001 -0.000015704 0.000003236 5 1 0.000001243 0.000009811 -0.000004833 6 1 0.000006736 -0.000005516 -0.000005891 7 1 0.000000612 -0.000002474 0.000009835 8 1 -0.000006040 -0.000003501 0.000000800 9 8 -0.000077126 0.000072735 0.000021043 10 8 0.000014669 0.000010730 0.000015773 11 16 0.000014122 -0.000085941 0.000002548 12 6 -0.000004633 0.000007446 0.000017183 13 6 0.000013284 -0.000008149 0.000014344 14 6 -0.000012508 0.000009980 -0.000000122 15 1 0.000001165 0.000000256 -0.000006822 16 1 -0.000002177 -0.000000119 -0.000006655 17 6 0.000003974 -0.000011703 -0.000008133 18 1 -0.000003963 -0.000001942 -0.000003618 19 1 -0.000001197 -0.000001658 -0.000002871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085941 RMS 0.000022009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067126 RMS 0.000010068 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02279 0.02931 Eigenvalues --- 0.03437 0.03845 0.04408 0.04494 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08652 0.09527 0.09726 0.09956 0.10556 Eigenvalues --- 0.10639 0.10683 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19901 0.25076 0.25899 Eigenvalues --- 0.26170 0.26821 0.26903 0.27139 0.27825 Eigenvalues --- 0.28045 0.28219 0.30539 0.32660 0.34452 Eigenvalues --- 0.36092 0.43419 0.48651 0.64696 0.77170 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 63.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029585 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 0.00000 0.00001 0.00001 2.82298 R2 2.53828 -0.00002 0.00000 -0.00004 -0.00004 2.53823 R3 2.04813 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R4 2.08742 0.00000 0.00000 0.00004 0.00004 2.08746 R5 3.55473 -0.00002 0.00000 -0.00029 -0.00029 3.55444 R6 2.84726 0.00000 0.00000 0.00002 0.00002 2.84728 R7 2.84929 0.00000 0.00000 0.00007 0.00007 2.84936 R8 2.09380 0.00000 0.00000 0.00002 0.00002 2.09383 R9 2.73405 -0.00004 0.00000 -0.00032 -0.00032 2.73373 R10 2.89131 0.00000 0.00000 0.00004 0.00004 2.89135 R11 2.04079 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R12 3.20608 0.00007 0.00000 0.00063 0.00063 3.20672 R13 2.75201 -0.00002 0.00000 -0.00007 -0.00007 2.75194 R14 2.80694 0.00000 0.00000 -0.00002 -0.00002 2.80692 R15 2.51883 -0.00002 0.00000 -0.00002 -0.00002 2.51880 R16 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52445 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04235 -0.00001 0.00000 -0.00002 -0.00002 2.04233 R19 2.04390 0.00000 0.00000 -0.00002 -0.00002 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02696 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00002 0.00002 2.06983 A3 2.18573 -0.00001 0.00000 -0.00005 -0.00005 2.18568 A4 1.97873 0.00000 0.00000 -0.00013 -0.00013 1.97860 A5 1.82049 0.00000 0.00000 0.00030 0.00030 1.82079 A6 1.94068 -0.00001 0.00000 -0.00005 -0.00005 1.94064 A7 1.92648 0.00000 0.00000 0.00006 0.00006 1.92654 A8 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A9 1.79854 0.00000 0.00000 -0.00015 -0.00015 1.79839 A10 2.00661 0.00000 0.00000 -0.00006 -0.00006 2.00654 A11 1.90248 0.00000 0.00000 -0.00013 -0.00013 1.90235 A12 1.89169 -0.00001 0.00000 -0.00005 -0.00005 1.89165 A13 1.80276 0.00000 0.00000 0.00011 0.00011 1.80287 A14 1.99813 0.00000 0.00000 -0.00019 -0.00019 1.99794 A15 1.85219 0.00001 0.00000 0.00037 0.00037 1.85256 A16 2.00913 0.00001 0.00000 -0.00004 -0.00004 2.00909 A17 2.19467 -0.00001 0.00000 0.00000 0.00000 2.19467 A18 2.07899 0.00000 0.00000 0.00003 0.00003 2.07902 A19 2.04374 -0.00001 0.00000 -0.00021 -0.00021 2.04353 A20 1.68743 -0.00001 0.00000 0.00006 0.00006 1.68749 A21 1.86110 0.00000 0.00000 0.00021 0.00021 1.86131 A22 1.94764 0.00000 0.00000 -0.00027 -0.00027 1.94737 A23 1.95358 0.00000 0.00000 0.00006 0.00006 1.95365 A24 2.13658 0.00000 0.00000 -0.00003 -0.00003 2.13655 A25 2.19300 0.00000 0.00000 -0.00004 -0.00004 2.19296 A26 1.96586 0.00000 0.00000 -0.00007 -0.00007 1.96579 A27 2.13832 0.00000 0.00000 0.00003 0.00003 2.13835 A28 2.17894 0.00000 0.00000 0.00004 0.00004 2.17898 A29 2.15889 0.00000 0.00000 -0.00005 -0.00005 2.15884 A30 2.15426 0.00000 0.00000 -0.00001 -0.00001 2.15426 A31 1.97001 0.00001 0.00000 0.00005 0.00005 1.97007 A32 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15406 0.00000 0.00000 -0.00003 -0.00003 2.15403 A34 1.97216 0.00000 0.00000 0.00003 0.00003 1.97219 D1 -3.13895 0.00000 0.00000 -0.00006 -0.00006 -3.13901 D2 -1.04258 0.00000 0.00000 0.00014 0.00014 -1.04244 D3 0.88450 0.00000 0.00000 0.00009 0.00009 0.88459 D4 -0.03516 0.00000 0.00000 -0.00016 -0.00016 -0.03532 D5 2.06122 0.00000 0.00000 0.00003 0.00003 2.06125 D6 -2.29490 0.00000 0.00000 -0.00001 -0.00001 -2.29490 D7 -0.00172 0.00000 0.00000 0.00005 0.00005 -0.00167 D8 3.10919 0.00000 0.00000 -0.00017 -0.00017 3.10901 D9 -3.10268 0.00000 0.00000 0.00016 0.00016 -3.10252 D10 0.00823 0.00000 0.00000 -0.00006 -0.00006 0.00817 D11 1.00853 -0.00001 0.00000 -0.00074 -0.00074 1.00780 D12 -0.99757 0.00000 0.00000 -0.00052 -0.00052 -0.99809 D13 3.13968 -0.00001 0.00000 -0.00068 -0.00068 3.13900 D14 1.13358 0.00000 0.00000 -0.00047 -0.00047 1.13311 D15 -1.02017 0.00000 0.00000 -0.00074 -0.00074 -1.02091 D16 -3.02627 0.00000 0.00000 -0.00053 -0.00053 -3.02680 D17 -0.78884 0.00000 0.00000 -0.00020 -0.00020 -0.78904 D18 2.36483 0.00000 0.00000 -0.00015 -0.00015 2.36468 D19 -3.04630 0.00000 0.00000 0.00003 0.00003 -3.04627 D20 0.10737 0.00000 0.00000 0.00008 0.00008 0.10745 D21 1.15228 0.00001 0.00000 0.00005 0.00005 1.15234 D22 -1.97723 0.00000 0.00000 0.00010 0.00010 -1.97713 D23 3.10922 0.00001 0.00000 0.00032 0.00032 3.10953 D24 -0.00387 0.00001 0.00000 0.00052 0.00052 -0.00335 D25 1.09548 0.00001 0.00000 0.00031 0.00031 1.09579 D26 -2.01761 0.00001 0.00000 0.00051 0.00051 -2.01709 D27 -0.91315 0.00000 0.00000 -0.00004 -0.00004 -0.91319 D28 2.25695 0.00000 0.00000 0.00017 0.00017 2.25712 D29 -0.92390 0.00000 0.00000 -0.00101 -0.00101 -0.92492 D30 -3.06528 -0.00001 0.00000 -0.00093 -0.00093 -3.06622 D31 1.11009 -0.00001 0.00000 -0.00094 -0.00094 1.10916 D32 0.94719 0.00000 0.00000 -0.00007 -0.00007 0.94712 D33 -2.18685 0.00000 0.00000 -0.00005 -0.00005 -2.18690 D34 -3.07047 0.00000 0.00000 -0.00035 -0.00035 -3.07082 D35 0.07868 0.00000 0.00000 -0.00033 -0.00033 0.07835 D36 -1.09405 0.00000 0.00000 -0.00009 -0.00009 -1.09414 D37 2.05510 0.00000 0.00000 -0.00007 -0.00007 2.05503 D38 -0.06939 0.00001 0.00000 0.00112 0.00112 -0.06828 D39 1.86573 0.00001 0.00000 0.00130 0.00130 1.86703 D40 -0.10896 0.00000 0.00000 0.00018 0.00018 -0.10879 D41 3.02022 0.00000 0.00000 0.00013 0.00013 3.02035 D42 3.02478 0.00000 0.00000 0.00015 0.00015 3.02493 D43 -0.12923 0.00000 0.00000 0.00011 0.00011 -0.12912 D44 3.13198 0.00000 0.00000 -0.00011 -0.00011 3.13187 D45 -0.01044 0.00000 0.00000 -0.00006 -0.00006 -0.01050 D46 -0.00098 0.00000 0.00000 -0.00009 -0.00009 -0.00107 D47 3.13977 0.00000 0.00000 -0.00004 -0.00004 3.13974 D48 -0.01963 0.00000 0.00000 0.00010 0.00010 -0.01953 D49 3.12991 0.00000 0.00000 -0.00002 -0.00002 3.12989 D50 3.13555 0.00000 0.00000 0.00015 0.00015 3.13570 D51 0.00190 0.00000 0.00000 0.00004 0.00004 0.00194 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002044 0.001800 NO RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-7.367328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|XP715|20-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.0035542772,-0.535381301,-0.2314122157|C,-1 .5451187377,-0.7777712042,-0.0173866541|C,-2.2719378113,1.7573869797,- 0.1630300328|C,-3.3846496259,0.7503243722,-0.3082786612|H,-3.659825424 3,-1.390072908,-0.3475491399|H,-4.3903278108,1.1006034039,-0.487696470 5|H,-2.5839149528,2.816218853,-0.2589214495|H,-1.2821948188,-1.8493056 81,0.0360967667|O,-1.3363506328,1.5862635331,-1.2532662637|O,-1.292373 8238,-0.5950702627,-2.6876488651|S,-0.7173502428,0.0264645767,-1.50280 49252|C,-1.4962258016,1.4382810798,1.1165728592|C,-1.0230012719,0.0305 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 16:09:24 2017.