Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6840. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Prod1_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.24556 -0.35297 0.07532 C -0.84146 -0.3298 0.00843 C -0.17519 0.90053 0.01026 C -0.90263 2.07936 -0.03499 C -2.29421 2.08045 0.08391 C -2.97075 0.8522 0.14036 H -2.7642 -1.28886 0.08056 H -0.28752 -1.24419 -0.03552 H -2.83611 3.00224 0.1234 H -4.0369 0.83161 0.22866 C -0.06441 3.33322 -0.22371 H 0.35855 3.57884 0.72796 H -0.64571 4.15888 -0.57768 S 1.23483 2.97691 -1.42072 C 1.3775 1.00333 0.05026 H 1.70372 1.74926 0.74457 H 1.79579 0.05989 0.33284 O 1.75606 1.38869 -1.24187 O 2.30121 3.95264 -1.15518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4059 estimate D2E/DX2 ! ! R2 R(1,6) 1.408 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3992 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.386 estimate D2E/DX2 ! ! R7 R(3,15) 1.5566 estimate D2E/DX2 ! ! R8 R(4,5) 1.3967 estimate D2E/DX2 ! ! R9 R(4,11) 1.52 estimate D2E/DX2 ! ! R10 R(5,6) 1.4034 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.8022 estimate D2E/DX2 ! ! R16 R(14,18) 1.6811 estimate D2E/DX2 ! ! R17 R(14,19) 1.4696 estimate D2E/DX2 ! ! R18 R(15,16) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.07 estimate D2E/DX2 ! ! R20 R(15,18) 1.4005 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1636 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9175 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9186 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3424 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.3255 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.3303 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8637 estimate D2E/DX2 ! ! A8 A(2,3,15) 122.2155 estimate D2E/DX2 ! ! A9 A(4,3,15) 117.9189 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.3894 estimate D2E/DX2 ! ! A11 A(3,4,11) 114.5974 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.0131 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.8857 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.5589 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.5536 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9317 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0345 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0334 estimate D2E/DX2 ! ! A19 A(4,11,12) 107.2721 estimate D2E/DX2 ! ! A20 A(4,11,13) 112.2108 estimate D2E/DX2 ! ! A21 A(4,11,14) 108.4777 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.3813 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.5582 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.935 estimate D2E/DX2 ! ! A25 A(11,14,18) 109.8556 estimate D2E/DX2 ! ! A26 A(11,14,19) 105.7737 estimate D2E/DX2 ! ! A27 A(18,14,19) 112.5225 estimate D2E/DX2 ! ! A28 A(3,15,16) 111.5197 estimate D2E/DX2 ! ! A29 A(3,15,17) 109.7857 estimate D2E/DX2 ! ! A30 A(3,15,18) 105.3125 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.9126 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.9319 estimate D2E/DX2 ! ! A33 A(17,15,18) 112.3711 estimate D2E/DX2 ! ! A34 A(14,18,15) 105.9209 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1415 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6544 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6265 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1136 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.5748 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -177.6782 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -177.6573 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 2.0898 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -5.3711 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 175.1355 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 175.116 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -4.3773 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 8.036 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -171.8505 estimate D2E/DX2 ! ! D15 D(15,3,4,5) -172.4491 estimate D2E/DX2 ! ! D16 D(15,3,4,11) 7.6644 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -135.7194 estimate D2E/DX2 ! ! D18 D(2,3,15,17) -14.9142 estimate D2E/DX2 ! ! D19 D(2,3,15,18) 106.2752 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 44.7778 estimate D2E/DX2 ! ! D21 D(4,3,15,17) 165.583 estimate D2E/DX2 ! ! D22 D(4,3,15,18) -73.2276 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -5.252 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 175.2326 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 174.6235 estimate D2E/DX2 ! ! D26 D(11,4,5,9) -4.8919 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -79.0547 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 160.7907 estimate D2E/DX2 ! ! D29 D(3,4,11,14) 40.3933 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 101.0622 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -19.0924 estimate D2E/DX2 ! ! D32 D(5,4,11,14) -139.4898 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0822 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.8292 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.4333 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.3138 estimate D2E/DX2 ! ! D37 D(4,11,14,18) -35.171 estimate D2E/DX2 ! ! D38 D(4,11,14,19) -156.8527 estimate D2E/DX2 ! ! D39 D(12,11,14,18) 82.1946 estimate D2E/DX2 ! ! D40 D(12,11,14,19) -39.4871 estimate D2E/DX2 ! ! D41 D(13,11,14,18) -157.5827 estimate D2E/DX2 ! ! D42 D(13,11,14,19) 80.7356 estimate D2E/DX2 ! ! D43 D(11,14,18,15) -20.6356 estimate D2E/DX2 ! ! D44 D(19,14,18,15) 96.9213 estimate D2E/DX2 ! ! D45 D(3,15,18,14) 69.6817 estimate D2E/DX2 ! ! D46 D(16,15,18,14) -50.0531 estimate D2E/DX2 ! ! D47 D(17,15,18,14) -170.8317 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245557 -0.352973 0.075320 2 6 0 -0.841462 -0.329797 0.008430 3 6 0 -0.175185 0.900534 0.010256 4 6 0 -0.902632 2.079361 -0.034986 5 6 0 -2.294215 2.080452 0.083912 6 6 0 -2.970748 0.852202 0.140363 7 1 0 -2.764202 -1.288857 0.080555 8 1 0 -0.287521 -1.244192 -0.035519 9 1 0 -2.836113 3.002237 0.123405 10 1 0 -4.036900 0.831607 0.228662 11 6 0 -0.064414 3.333224 -0.223711 12 1 0 0.358548 3.578836 0.727960 13 1 0 -0.645712 4.158875 -0.577680 14 16 0 1.234825 2.976909 -1.420725 15 6 0 1.377503 1.003330 0.050260 16 1 0 1.703717 1.749262 0.744572 17 1 0 1.795795 0.059889 0.332841 18 8 0 1.756061 1.388693 -1.241865 19 8 0 2.301206 3.952636 -1.155178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405878 0.000000 3 C 2.421147 1.399158 0.000000 4 C 2.780622 2.410325 1.385951 0.000000 5 C 2.433926 2.815225 2.426504 1.396654 0.000000 6 C 1.408041 2.438932 2.799006 2.411176 1.403382 7 H 1.070000 2.149867 3.391369 3.850154 3.401932 8 H 2.154173 1.070000 2.148154 3.379995 3.885144 9 H 3.407125 3.885138 3.392712 2.148287 1.070000 10 H 2.153057 3.407079 3.868500 3.383790 2.148841 11 C 4.293582 3.751722 2.446425 1.520000 2.576059 12 H 4.760926 4.151525 2.823699 2.102638 3.114017 13 H 4.831427 4.531007 3.344227 2.164464 2.734064 14 S 5.043741 4.157855 2.889147 2.700849 3.939758 15 C 3.868688 2.588973 1.556601 2.522721 3.826596 16 H 4.523721 3.367837 2.188569 2.740389 4.065663 17 H 4.070540 2.685558 2.166911 3.390438 4.568678 18 O 4.558653 3.356124 2.352832 3.000371 4.317516 19 O 6.381649 5.437791 4.099521 3.876669 5.114519 6 7 8 9 10 6 C 0.000000 7 H 2.151830 0.000000 8 H 3.409620 2.479802 0.000000 9 H 2.154313 4.291910 4.955071 0.000000 10 H 1.070000 2.477511 4.293783 2.482861 0.000000 11 C 3.838593 5.361443 4.586713 2.812891 4.716287 12 H 4.343272 5.819376 4.925638 3.302092 5.207353 13 H 4.105541 5.882097 5.442001 2.574333 4.818823 14 S 4.963690 6.036789 4.696172 4.354023 5.925697 15 C 4.351809 4.733789 2.798396 4.664283 5.420062 16 H 4.797959 5.443656 3.678905 4.750353 5.836346 17 H 4.835777 4.761968 2.485261 5.491433 5.884448 18 O 4.953897 5.417642 3.544514 5.055250 6.002598 19 O 6.251769 7.393148 5.912881 5.378669 7.199126 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.746333 0.000000 14 S 1.802173 2.397295 2.375750 0.000000 15 C 2.753651 2.851452 3.800681 2.465597 0.000000 16 H 2.563746 2.270924 3.615854 2.532881 1.070000 17 H 3.805897 3.821621 4.857127 3.449447 1.070000 18 O 2.851661 3.260365 3.726066 1.681103 1.400499 19 O 2.616765 2.731274 3.010043 1.469600 3.317335 16 17 18 19 16 H 0.000000 17 H 1.741259 0.000000 18 O 2.019575 2.060824 0.000000 19 O 2.969999 4.197990 2.622690 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068837 0.557459 -0.271685 2 6 0 1.913057 1.320601 -0.030269 3 6 0 0.716011 0.669998 0.288222 4 6 0 0.652359 -0.714053 0.253432 5 6 0 1.798412 -1.490557 0.068383 6 6 0 3.017566 -0.847595 -0.195715 7 1 0 3.990591 1.045749 -0.510102 8 1 0 1.950365 2.388704 -0.081888 9 1 0 1.746317 -2.558073 0.119333 10 1 0 3.906439 -1.424701 -0.343204 11 6 0 -0.744322 -1.287764 0.428185 12 1 0 -0.970925 -1.259397 1.473530 13 1 0 -0.814294 -2.296038 0.076920 14 16 0 -1.902394 -0.263990 -0.498412 15 6 0 -0.574336 1.449424 0.676171 16 1 0 -1.059285 1.009282 1.522338 17 1 0 -0.328523 2.464961 0.906736 18 8 0 -1.418296 1.344715 -0.436559 19 8 0 -3.215191 -0.481180 0.125381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214616 0.7131108 0.5863347 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 342.8762443669 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) = -0.523823084933E-01 A.U. after 21 cycles NFock= 20 Conv=0.75D-08 -V/T= 0.9985 ********************************************************************** 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 -- -1.18101 -1.11816 -1.09260 -1.01714 -0.98403 Alpha occ. eigenvalues -- -0.91873 -0.88764 -0.81060 -0.79069 -0.73777 Alpha occ. eigenvalues -- -0.65626 -0.63563 -0.61768 -0.59061 -0.57072 Alpha occ. eigenvalues -- -0.55733 -0.54896 -0.53159 -0.52113 -0.49706 Alpha occ. eigenvalues -- -0.48609 -0.47406 -0.46166 -0.45227 -0.41320 Alpha occ. eigenvalues -- -0.40124 -0.37002 -0.36481 -0.31580 Alpha virt. eigenvalues -- -0.01189 -0.00713 0.00158 0.03692 0.04581 Alpha virt. eigenvalues -- 0.07738 0.10279 0.11709 0.11802 0.15325 Alpha virt. eigenvalues -- 0.15912 0.16416 0.16998 0.17177 0.18361 Alpha virt. eigenvalues -- 0.18745 0.19193 0.19991 0.20610 0.20753 Alpha virt. eigenvalues -- 0.21384 0.21521 0.21756 0.21863 0.22110 Alpha virt. eigenvalues -- 0.23465 0.23529 0.26800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167694 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.108314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.115969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.925595 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844145 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854673 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.604768 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.803283 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.804048 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.047943 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.874614 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848019 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.509406 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.683951 Mulliken charges: 1 1 C -0.167694 2 C -0.108314 3 C -0.115969 4 C 0.074405 5 C -0.197716 6 C -0.105346 7 H 0.150145 8 H 0.150014 9 H 0.155855 10 H 0.145327 11 C -0.604768 12 H 0.195323 13 H 0.196717 14 S 1.195952 15 C -0.047943 16 H 0.125386 17 H 0.151981 18 O -0.509406 19 O -0.683951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017550 2 C 0.041700 3 C -0.115969 4 C 0.074405 5 C -0.041861 6 C 0.039982 11 C -0.212728 14 S 1.195952 15 C 0.229425 18 O -0.509406 19 O -0.683951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3913 Y= -0.4955 Z= 0.3699 Tot= 4.4346 N-N= 3.428762443669D+02 E-N=-6.133458291825D+02 KE=-3.450245269358D+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 0.007275786 0.013143865 -0.000664300 2 6 -0.009751767 0.007948974 0.003663744 3 6 0.021760407 -0.019395263 0.007191446 4 6 0.008521232 0.027567608 -0.003739424 5 6 -0.000203365 -0.010645286 -0.003059338 6 6 0.015545687 -0.001365115 -0.000589945 7 1 -0.004405517 -0.007986851 0.000071072 8 1 0.004658943 -0.008411995 0.000114381 9 1 -0.004871611 0.007579881 -0.000351619 10 1 -0.009288851 -0.000256325 0.000690725 11 6 -0.018546888 -0.035446483 0.011120164 12 1 0.006019407 0.012555160 0.018760753 13 1 -0.007712499 0.014795400 -0.004941465 14 16 0.011228462 0.034462899 -0.062781436 15 6 -0.043323086 -0.023035438 0.009779997 16 1 0.007761963 0.007267493 0.021570781 17 1 0.011555984 -0.015198212 -0.002462381 18 8 0.006925893 0.004342212 -0.002071161 19 8 -0.003150180 -0.007922525 0.007698008 ------------------------------------------------------------------- Cartesian Forces: Max 0.062781436 RMS 0.015860932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030774338 RMS 0.009156634 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00758 0.01111 0.01272 0.01607 0.01996 Eigenvalues --- 0.02014 0.02017 0.02058 0.02079 0.02091 Eigenvalues --- 0.02544 0.04526 0.05275 0.06738 0.07236 Eigenvalues --- 0.08394 0.09164 0.10277 0.11000 0.11126 Eigenvalues --- 0.15803 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19130 0.21660 0.21997 0.22604 0.23536 Eigenvalues --- 0.24576 0.25811 0.26495 0.29633 0.36527 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40827 0.41304 Eigenvalues --- 0.43230 0.44640 0.45431 0.45490 0.46126 Eigenvalues --- 0.87694 RFO step: Lambda=-3.65214365D-02 EMin= 7.57766912D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.06337902 RMS(Int)= 0.00357240 Iteration 2 RMS(Cart)= 0.00386772 RMS(Int)= 0.00166394 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00166390 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00166390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65673 -0.00602 0.00000 -0.01393 -0.01391 2.64281 R2 2.66081 -0.00422 0.00000 -0.01181 -0.01161 2.64920 R3 2.02201 0.00912 0.00000 0.02195 0.02195 2.04395 R4 2.64402 -0.00185 0.00000 -0.00223 -0.00241 2.64162 R5 2.02201 0.00960 0.00000 0.02309 0.02309 2.04509 R6 2.61907 0.02062 0.00000 0.04350 0.04310 2.66217 R7 2.94155 -0.02062 0.00000 -0.06484 -0.06568 2.87587 R8 2.63929 0.00153 0.00000 0.00483 0.00484 2.64413 R9 2.87238 -0.00673 0.00000 -0.02111 -0.02046 2.85192 R10 2.65201 -0.00289 0.00000 -0.00711 -0.00691 2.64510 R11 2.02201 0.00898 0.00000 0.02162 0.02162 2.04362 R12 2.02201 0.00932 0.00000 0.02242 0.02242 2.04442 R13 2.02201 0.02195 0.00000 0.05281 0.05281 2.07481 R14 2.02201 0.01724 0.00000 0.04148 0.04148 2.06349 R15 3.40561 0.03077 0.00000 0.08226 0.08256 3.48817 R16 3.17683 0.02431 0.00000 0.05650 0.05652 3.23334 R17 2.77714 -0.00615 0.00000 -0.00663 -0.00663 2.77051 R18 2.02201 0.02143 0.00000 0.05156 0.05156 2.07357 R19 2.02201 0.01727 0.00000 0.04155 0.04155 2.06355 R20 2.64656 0.02867 0.00000 0.07211 0.07206 2.71862 A1 2.09725 0.00255 0.00000 0.00318 0.00310 2.10035 A2 2.09295 -0.00129 0.00000 -0.00167 -0.00164 2.09132 A3 2.09297 -0.00126 0.00000 -0.00150 -0.00146 2.09151 A4 2.08292 -0.00122 0.00000 -0.00242 -0.00287 2.08005 A5 2.10008 0.00020 0.00000 -0.00077 -0.00054 2.09953 A6 2.10016 0.00101 0.00000 0.00314 0.00335 2.10351 A7 2.09202 0.00144 0.00000 0.00695 0.00752 2.09954 A8 2.13306 0.00263 0.00000 -0.00211 -0.00044 2.13262 A9 2.05807 -0.00408 0.00000 -0.00501 -0.00750 2.05057 A10 2.11865 -0.00767 0.00000 -0.02332 -0.02343 2.09521 A11 2.00010 0.01308 0.00000 0.05201 0.05095 2.05105 A12 2.16444 -0.00542 0.00000 -0.02873 -0.02787 2.13657 A13 2.07495 0.00025 0.00000 0.00455 0.00448 2.07943 A14 2.10415 0.00019 0.00000 -0.00073 -0.00071 2.10344 A15 2.10406 -0.00046 0.00000 -0.00388 -0.00385 2.10021 A16 2.09320 0.00422 0.00000 0.01028 0.01040 2.10360 A17 2.09500 -0.00219 0.00000 -0.00556 -0.00563 2.08936 A18 2.09498 -0.00203 0.00000 -0.00476 -0.00485 2.09013 A19 1.87225 0.00072 0.00000 0.02111 0.01919 1.89144 A20 1.95845 0.00168 0.00000 -0.00120 -0.00102 1.95743 A21 1.89329 0.00198 0.00000 0.02072 0.02213 1.91542 A22 1.90906 -0.00308 0.00000 -0.03202 -0.03157 1.87749 A23 1.92961 0.00644 0.00000 0.02774 0.02611 1.95572 A24 1.90127 -0.00734 0.00000 -0.03420 -0.03432 1.86695 A25 1.91734 -0.02399 0.00000 -0.11567 -0.11950 1.79785 A26 1.84610 -0.00377 0.00000 -0.04777 -0.05444 1.79166 A27 1.96389 0.00407 0.00000 -0.03603 -0.04536 1.91853 A28 1.94639 -0.00117 0.00000 -0.01014 -0.01011 1.93628 A29 1.91612 0.00788 0.00000 0.03885 0.04063 1.95675 A30 1.83805 -0.00550 0.00000 -0.00435 -0.00795 1.83010 A31 1.90088 -0.00326 0.00000 -0.02100 -0.02111 1.87977 A32 1.90122 0.00077 0.00000 0.02924 0.03108 1.93231 A33 1.96125 0.00125 0.00000 -0.03235 -0.03185 1.92940 A34 1.84867 0.02585 0.00000 0.16160 0.16249 2.01116 D1 0.00247 0.00040 0.00000 0.00546 0.00537 0.00784 D2 3.13556 -0.00169 0.00000 -0.00072 -0.00040 3.13516 D3 -3.13507 0.00124 0.00000 0.00475 0.00456 -3.13052 D4 -0.00198 -0.00086 0.00000 -0.00142 -0.00121 -0.00319 D5 0.04494 0.00173 0.00000 0.00567 0.00543 0.05037 D6 -3.10107 0.00027 0.00000 -0.00456 -0.00451 -3.10558 D7 -3.10070 0.00090 0.00000 0.00638 0.00624 -3.09446 D8 0.03647 -0.00056 0.00000 -0.00385 -0.00370 0.03277 D9 -0.09374 -0.00318 0.00000 -0.01181 -0.01139 -0.10513 D10 3.05669 -0.00268 0.00000 0.01223 0.01312 3.06982 D11 3.05635 -0.00109 0.00000 -0.00562 -0.00558 3.05077 D12 -0.07640 -0.00058 0.00000 0.01842 0.01893 -0.05747 D13 0.14026 0.00374 0.00000 0.00581 0.00537 0.14563 D14 -2.99936 0.00696 0.00000 0.03208 0.03145 -2.96791 D15 -3.00980 0.00329 0.00000 -0.01719 -0.01798 -3.02778 D16 0.13377 0.00651 0.00000 0.00908 0.00810 0.14187 D17 -2.36875 0.00797 0.00000 0.11807 0.11697 -2.25178 D18 -0.26030 0.00841 0.00000 0.11119 0.11094 -0.14936 D19 1.85485 0.01091 0.00000 0.09100 0.08986 1.94471 D20 0.78152 0.00843 0.00000 0.14161 0.14075 0.92227 D21 2.88997 0.00887 0.00000 0.13472 0.13473 3.02469 D22 -1.27806 0.01137 0.00000 0.11454 0.11365 -1.16442 D23 -0.09166 -0.00172 0.00000 0.00512 0.00525 -0.08642 D24 3.05839 0.00047 0.00000 0.01296 0.01269 3.07108 D25 3.04775 -0.00524 0.00000 -0.02360 -0.02206 3.02569 D26 -0.08538 -0.00305 0.00000 -0.01577 -0.01462 -0.10000 D27 -1.37976 -0.00091 0.00000 -0.00719 -0.00750 -1.38726 D28 2.80633 0.00142 0.00000 0.01926 0.01965 2.82598 D29 0.70500 0.00821 0.00000 0.04886 0.04848 0.75347 D30 1.76387 0.00241 0.00000 0.01986 0.01924 1.78311 D31 -0.33322 0.00474 0.00000 0.04630 0.04638 -0.28684 D32 -2.43456 0.01153 0.00000 0.07590 0.07521 -2.35935 D33 -0.00143 -0.00044 0.00000 -0.00934 -0.00916 -0.01059 D34 -3.13861 0.00101 0.00000 0.00089 0.00079 -3.13782 D35 3.13170 -0.00263 0.00000 -0.01716 -0.01657 3.11513 D36 -0.00548 -0.00118 0.00000 -0.00692 -0.00662 -0.01210 D37 -0.61385 -0.00527 0.00000 -0.05323 -0.04965 -0.66350 D38 -2.73760 0.00542 0.00000 0.08275 0.08049 -2.65711 D39 1.43457 0.00045 0.00000 0.00048 0.00411 1.43868 D40 -0.68918 0.01114 0.00000 0.13646 0.13425 -0.55493 D41 -2.75034 -0.00404 0.00000 -0.04359 -0.04066 -2.79100 D42 1.40910 0.00665 0.00000 0.09239 0.08948 1.49858 D43 -0.36016 0.01135 0.00000 0.09178 0.08950 -0.27066 D44 1.69160 -0.00657 0.00000 -0.06628 -0.06267 1.62892 D45 1.21618 -0.00590 0.00000 -0.08415 -0.08596 1.13021 D46 -0.87359 -0.00189 0.00000 -0.08480 -0.08554 -0.95913 D47 -2.98158 0.00088 0.00000 -0.05750 -0.05919 -3.04076 Item Value Threshold Converged? Maximum Force 0.030774 0.000450 NO RMS Force 0.009157 0.000300 NO Maximum Displacement 0.257995 0.001800 NO RMS Displacement 0.062533 0.001200 NO Predicted change in Energy=-2.256985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238628 -0.348671 0.084113 2 6 0 -0.841072 -0.350083 0.032335 3 6 0 -0.157512 0.869235 0.041870 4 6 0 -0.868959 2.083314 -0.024883 5 6 0 -2.264623 2.083874 0.074727 6 6 0 -2.944162 0.861665 0.135319 7 1 0 -2.777735 -1.286348 0.087682 8 1 0 -0.296967 -1.284974 -0.001173 9 1 0 -2.813733 3.015409 0.089852 10 1 0 -4.023461 0.850477 0.208911 11 6 0 -0.072865 3.346933 -0.241910 12 1 0 0.367553 3.647593 0.717838 13 1 0 -0.697127 4.172011 -0.591053 14 16 0 1.212854 3.059660 -1.534815 15 6 0 1.361879 0.946615 0.080298 16 1 0 1.700334 1.616094 0.881097 17 1 0 1.819113 -0.030579 0.249005 18 8 0 1.737584 1.464149 -1.208372 19 8 0 2.260519 4.015852 -1.163973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398515 0.000000 3 C 2.411664 1.397885 0.000000 4 C 2.793282 2.434229 1.408758 0.000000 5 C 2.432701 2.820007 2.432353 1.399215 0.000000 6 C 1.401896 2.429388 2.788227 2.413413 1.399728 7 H 1.081614 2.151818 3.393259 3.874367 3.409083 8 H 2.157310 1.082217 2.159148 3.416592 3.902123 9 H 3.412889 3.901441 3.415242 2.159656 1.081439 10 H 2.153871 3.405896 3.869602 3.394913 2.152390 11 C 4.295848 3.785932 2.495332 1.509172 2.549389 12 H 4.812890 4.232269 2.907215 2.127807 3.128444 13 H 4.823758 4.567129 3.405893 2.170883 2.694555 14 S 5.113744 4.277958 3.026847 2.750835 3.954192 15 C 3.826412 2.556701 1.521845 2.505950 3.800646 16 H 4.473355 3.323401 2.171104 2.764119 4.073074 17 H 4.073528 2.688050 2.181655 3.430639 4.601976 18 O 4.557093 3.388253 2.347002 2.928835 4.248301 19 O 6.391330 5.487477 4.147545 3.850436 5.073838 6 7 8 9 10 6 C 0.000000 7 H 2.154977 0.000000 8 H 3.410914 2.482360 0.000000 9 H 2.158169 4.301908 4.983543 0.000000 10 H 1.081863 2.476399 4.300122 2.482851 0.000000 11 C 3.816177 5.375151 4.643570 2.780708 4.694970 12 H 4.366713 5.885041 5.028795 3.303726 5.231048 13 H 4.066347 5.880756 5.503342 2.506269 4.768336 14 S 4.990122 6.119239 4.848450 4.342224 5.944752 15 C 4.307230 4.703465 2.781797 4.660015 5.387733 16 H 4.764104 5.395070 3.630951 4.791759 5.813762 17 H 4.847454 4.768018 2.472628 5.546768 5.908768 18 O 4.907875 5.443629 3.626900 4.980590 5.964472 19 O 6.223003 7.420510 5.999299 5.321748 7.168878 11 12 13 14 15 11 C 0.000000 12 H 1.097943 0.000000 13 H 1.091952 1.766849 0.000000 14 S 1.845861 2.476821 2.403339 0.000000 15 C 2.814931 2.947953 3.885023 2.663787 0.000000 16 H 2.720511 2.435148 3.801020 2.856247 1.097284 17 H 3.902328 3.981932 4.969801 3.619273 1.091985 18 O 2.785076 3.217871 3.693428 1.711012 1.438633 19 O 2.596600 2.694466 3.016669 1.466093 3.431615 16 17 18 19 16 H 0.000000 17 H 1.767818 0.000000 18 O 2.095317 2.089212 0.000000 19 O 3.202335 4.308706 2.605114 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.087307 0.478149 -0.305106 2 6 0 1.980416 1.298371 -0.064535 3 6 0 0.763912 0.712540 0.297408 4 6 0 0.621495 -0.688999 0.294864 5 6 0 1.740285 -1.506537 0.100590 6 6 0 2.974178 -0.914711 -0.193500 7 1 0 4.036276 0.920981 -0.575745 8 1 0 2.070107 2.373852 -0.145102 9 1 0 1.651436 -2.582578 0.161838 10 1 0 3.844956 -1.537588 -0.349053 11 6 0 -0.769040 -1.248849 0.469737 12 1 0 -1.023543 -1.216096 1.537274 13 1 0 -0.837594 -2.289533 0.146264 14 16 0 -1.962768 -0.285759 -0.557237 15 6 0 -0.458204 1.542131 0.663773 16 1 0 -0.882717 1.213542 1.620774 17 1 0 -0.222254 2.604620 0.752517 18 8 0 -1.390174 1.319805 -0.409385 19 8 0 -3.219135 -0.438259 0.182840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3562193 0.7052836 0.5814157 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4847435068 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.014059 -0.002814 0.010100 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722485690697E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9979 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 -0.000386863 0.004220657 -0.000220292 2 6 -0.001982440 0.005144079 0.003942669 3 6 0.006228711 -0.001437933 0.003072859 4 6 0.009450579 0.010469231 -0.004156191 5 6 0.001639368 -0.004384099 -0.002880674 6 6 0.004459378 -0.001054177 -0.000174430 7 1 -0.001947997 -0.003121526 0.000050740 8 1 0.001822158 -0.002757187 0.000285866 9 1 -0.001661323 0.002534995 -0.000225390 10 1 -0.003777518 0.000023449 0.000369689 11 6 -0.010888669 -0.022702672 0.001416203 12 1 0.003946723 0.005132579 0.001957158 13 1 -0.002765452 0.005333624 0.000144198 14 16 0.004941488 0.000571082 -0.000037382 15 6 -0.020508356 0.002980966 -0.005872034 16 1 0.004146490 0.002455778 0.003057292 17 1 0.006388882 -0.003180027 -0.008236805 18 8 0.001509564 0.003052928 0.008355645 19 8 -0.000614722 -0.003281747 -0.000849123 ------------------------------------------------------------------- Cartesian Forces: Max 0.022702672 RMS 0.005744645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012412565 RMS 0.002713026 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-02 DEPred=-2.26D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5217D+00 Trust test= 8.80D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01121 0.01297 0.01619 0.01996 Eigenvalues --- 0.02014 0.02018 0.02058 0.02079 0.02092 Eigenvalues --- 0.02551 0.04527 0.06562 0.06764 0.07044 Eigenvalues --- 0.08068 0.09353 0.10600 0.10755 0.11491 Eigenvalues --- 0.15282 0.15997 0.15999 0.15999 0.16001 Eigenvalues --- 0.19350 0.21545 0.21996 0.22464 0.23595 Eigenvalues --- 0.24405 0.25087 0.26427 0.29506 0.35332 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37800 0.40984 0.41335 Eigenvalues --- 0.44275 0.44909 0.45440 0.45722 0.47554 Eigenvalues --- 0.87616 RFO step: Lambda=-7.22049771D-03 EMin= 7.95955793D-03 Quartic linear search produced a step of 0.18211. Iteration 1 RMS(Cart)= 0.07424426 RMS(Int)= 0.00337585 Iteration 2 RMS(Cart)= 0.00369828 RMS(Int)= 0.00082197 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00082188 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64281 0.00112 -0.00253 0.00346 0.00107 2.64388 R2 2.64920 -0.00230 -0.00211 -0.00656 -0.00829 2.64091 R3 2.04395 0.00368 0.00400 0.00898 0.01297 2.05693 R4 2.64162 -0.00072 -0.00044 -0.00056 -0.00125 2.64037 R5 2.04509 0.00329 0.00420 0.00767 0.01188 2.05697 R6 2.66217 -0.00108 0.00785 -0.00225 0.00486 2.66703 R7 2.87587 -0.00682 -0.01196 -0.01856 -0.03132 2.84455 R8 2.64413 0.00035 0.00088 0.00120 0.00195 2.64608 R9 2.85192 -0.01241 -0.00373 -0.04322 -0.04650 2.80542 R10 2.64510 -0.00053 -0.00126 -0.00162 -0.00262 2.64249 R11 2.04362 0.00302 0.00394 0.00702 0.01095 2.05458 R12 2.04442 0.00379 0.00408 0.00928 0.01336 2.05779 R13 2.07481 0.00470 0.00962 0.00894 0.01856 2.09337 R14 2.06349 0.00556 0.00755 0.01274 0.02029 2.08378 R15 3.48817 0.00213 0.01504 -0.00829 0.00686 3.49503 R16 3.23334 -0.00521 0.01029 -0.02421 -0.01370 3.21964 R17 2.77051 -0.00279 -0.00121 -0.00301 -0.00421 2.76630 R18 2.07357 0.00501 0.00939 0.01001 0.01940 2.09297 R19 2.06355 0.00425 0.00757 0.00871 0.01628 2.07983 R20 2.71862 -0.00740 0.01312 -0.02186 -0.00845 2.71018 A1 2.10035 -0.00058 0.00056 -0.00402 -0.00351 2.09685 A2 2.09132 0.00043 -0.00030 0.00298 0.00269 2.09401 A3 2.09151 0.00015 -0.00027 0.00106 0.00080 2.09231 A4 2.08005 0.00100 -0.00052 0.01048 0.00922 2.08927 A5 2.09953 -0.00031 -0.00010 -0.00355 -0.00338 2.09616 A6 2.10351 -0.00069 0.00061 -0.00666 -0.00577 2.09774 A7 2.09954 -0.00044 0.00137 -0.00420 -0.00253 2.09701 A8 2.13262 0.00255 -0.00008 -0.00315 -0.00116 2.13146 A9 2.05057 -0.00213 -0.00137 0.00682 0.00278 2.05336 A10 2.09521 -0.00076 -0.00427 -0.00204 -0.00656 2.08865 A11 2.05105 0.00137 0.00928 0.01644 0.02425 2.07530 A12 2.13657 -0.00061 -0.00508 -0.01384 -0.01737 2.11919 A13 2.07943 0.00124 0.00082 0.01024 0.01051 2.08993 A14 2.10344 -0.00049 -0.00013 -0.00428 -0.00427 2.09917 A15 2.10021 -0.00074 -0.00070 -0.00560 -0.00616 2.09405 A16 2.10360 -0.00036 0.00189 -0.00391 -0.00196 2.10164 A17 2.08936 0.00024 -0.00103 0.00253 0.00144 2.09080 A18 2.09013 0.00012 -0.00088 0.00157 0.00062 2.09075 A19 1.89144 0.00218 0.00349 0.02631 0.02969 1.92113 A20 1.95743 0.00019 -0.00019 0.00550 0.00544 1.96287 A21 1.91542 0.00215 0.00403 0.01850 0.02234 1.93776 A22 1.87749 -0.00144 -0.00575 -0.02359 -0.02965 1.84784 A23 1.95572 -0.00330 0.00476 -0.03400 -0.03028 1.92544 A24 1.86695 0.00003 -0.00625 0.00534 -0.00076 1.86619 A25 1.79785 -0.00284 -0.02176 -0.00319 -0.02671 1.77113 A26 1.79166 0.00185 -0.00991 0.01973 0.00892 1.80057 A27 1.91853 -0.00037 -0.00826 -0.00572 -0.01550 1.90303 A28 1.93628 0.00130 -0.00184 0.02840 0.02562 1.96190 A29 1.95675 0.00433 0.00740 0.02793 0.03692 1.99367 A30 1.83010 0.00422 -0.00145 0.04267 0.03850 1.86860 A31 1.87977 0.00065 -0.00384 0.01345 0.00718 1.88695 A32 1.93231 -0.00319 0.00566 -0.01873 -0.01304 1.91926 A33 1.92940 -0.00748 -0.00580 -0.09557 -0.10122 1.82817 A34 2.01116 0.00133 0.02959 0.01465 0.04411 2.05527 D1 0.00784 0.00014 0.00098 -0.00076 0.00024 0.00808 D2 3.13516 0.00045 -0.00007 0.02053 0.02081 -3.12721 D3 -3.13052 -0.00011 0.00083 -0.01066 -0.01000 -3.14052 D4 -0.00319 0.00020 -0.00022 0.01063 0.01057 0.00737 D5 0.05037 -0.00029 0.00099 -0.01871 -0.01797 0.03240 D6 -3.10558 -0.00016 -0.00082 -0.00352 -0.00447 -3.11005 D7 -3.09446 -0.00005 0.00114 -0.00880 -0.00773 -3.10219 D8 0.03277 0.00008 -0.00067 0.00639 0.00577 0.03854 D9 -0.10513 0.00048 -0.00207 0.03935 0.03768 -0.06745 D10 3.06982 0.00148 0.00239 0.05867 0.06176 3.13157 D11 3.05077 0.00016 -0.00102 0.01798 0.01707 3.06784 D12 -0.05747 0.00117 0.00345 0.03730 0.04115 -0.01632 D13 0.14563 -0.00110 0.00098 -0.05978 -0.05901 0.08662 D14 -2.96791 -0.00097 0.00573 -0.08168 -0.07656 -3.04447 D15 -3.02778 -0.00197 -0.00327 -0.07839 -0.08210 -3.10988 D16 0.14187 -0.00184 0.00148 -0.10029 -0.09965 0.04222 D17 -2.25178 0.00050 0.02130 0.10733 0.12772 -2.12406 D18 -0.14936 0.00520 0.02020 0.16335 0.18370 0.03433 D19 1.94471 0.00113 0.01637 0.08962 0.10503 2.04975 D20 0.92227 0.00145 0.02563 0.12633 0.15132 1.07359 D21 3.02469 0.00614 0.02454 0.18235 0.20730 -3.05120 D22 -1.16442 0.00207 0.02070 0.10862 0.12863 -1.03578 D23 -0.08642 0.00084 0.00096 0.03896 0.04032 -0.04609 D24 3.07108 0.00042 0.00231 0.01302 0.01543 3.08650 D25 3.02569 0.00074 -0.00402 0.06247 0.05903 3.08472 D26 -0.10000 0.00033 -0.00266 0.03654 0.03413 -0.06587 D27 -1.38726 0.00075 -0.00137 0.03474 0.03304 -1.35422 D28 2.82598 0.00101 0.00358 0.04361 0.04720 2.87318 D29 0.75347 -0.00057 0.00883 0.02121 0.02943 0.78291 D30 1.78311 0.00088 0.00350 0.01207 0.01497 1.79807 D31 -0.28684 0.00114 0.00845 0.02094 0.02913 -0.25772 D32 -2.35935 -0.00045 0.01370 -0.00146 0.01136 -2.34799 D33 -0.01059 -0.00022 -0.00167 -0.00070 -0.00243 -0.01302 D34 -3.13782 -0.00035 0.00014 -0.01590 -0.01594 3.12943 D35 3.11513 0.00020 -0.00302 0.02520 0.02241 3.13754 D36 -0.01210 0.00007 -0.00121 0.01000 0.00891 -0.00319 D37 -0.66350 0.00052 -0.00904 0.04781 0.03987 -0.62363 D38 -2.65711 0.00126 0.01466 0.04814 0.06282 -2.59429 D39 1.43868 0.00258 0.00075 0.07136 0.07231 1.51099 D40 -0.55493 0.00332 0.02445 0.07169 0.09526 -0.45967 D41 -2.79100 -0.00098 -0.00740 0.02709 0.02035 -2.77065 D42 1.49858 -0.00024 0.01630 0.02742 0.04329 1.54188 D43 -0.27066 0.00105 0.01630 -0.03817 -0.02314 -0.29380 D44 1.62892 0.00168 -0.01141 -0.01954 -0.03051 1.59841 D45 1.13021 -0.00109 -0.01566 -0.01493 -0.03215 1.09806 D46 -0.95913 -0.00345 -0.01558 -0.06399 -0.07902 -1.03816 D47 -3.04076 0.00260 -0.01078 -0.00723 -0.02121 -3.06198 Item Value Threshold Converged? Maximum Force 0.012413 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.419879 0.001800 NO RMS Displacement 0.074429 0.001200 NO Predicted change in Energy=-4.454301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245760 -0.345509 0.144959 2 6 0 -0.847067 -0.348444 0.112210 3 6 0 -0.153272 0.863005 0.054976 4 6 0 -0.859738 2.080110 -0.051887 5 6 0 -2.258835 2.076727 0.004689 6 6 0 -2.945939 0.863466 0.110771 7 1 0 -2.790692 -1.286653 0.190577 8 1 0 -0.302676 -1.290944 0.125340 9 1 0 -2.810863 3.012919 -0.025103 10 1 0 -4.033454 0.860652 0.166286 11 6 0 -0.095670 3.339529 -0.236270 12 1 0 0.341161 3.663939 0.728653 13 1 0 -0.733080 4.173411 -0.574312 14 16 0 1.233734 3.129479 -1.504807 15 6 0 1.350574 0.923761 0.030388 16 1 0 1.763214 1.511747 0.873400 17 1 0 1.842392 -0.060832 0.026815 18 8 0 1.727137 1.524455 -1.216285 19 8 0 2.281826 4.041412 -1.043531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399080 0.000000 3 C 2.418080 1.397225 0.000000 4 C 2.800613 2.434125 1.411331 0.000000 5 C 2.426329 2.808221 2.430853 1.400245 0.000000 6 C 1.397512 2.423632 2.793224 2.420520 1.398344 7 H 1.088478 2.159643 3.405202 3.888761 3.410242 8 H 2.160974 1.088504 2.160271 3.421364 3.896450 9 H 3.409883 3.895396 3.419259 2.162808 1.087235 10 H 2.156647 3.408504 3.881779 3.406927 2.157365 11 C 4.283424 3.779838 2.494255 1.484565 2.516349 12 H 4.807133 4.229788 2.922933 2.135396 3.131030 13 H 4.819356 4.575093 3.419206 2.161222 2.656926 14 S 5.186921 4.363534 3.081171 2.755862 3.947772 15 C 3.815467 2.540634 1.505273 2.495874 3.789172 16 H 4.477935 3.294433 2.182567 2.838849 4.153401 17 H 4.099755 2.706142 2.199305 3.448381 4.624901 18 O 4.597136 3.449518 2.364224 2.890760 4.205205 19 O 6.415343 5.513306 4.151950 3.833991 5.057307 6 7 8 9 10 6 C 0.000000 7 H 2.157193 0.000000 8 H 3.410064 2.488875 0.000000 9 H 2.157975 4.305026 4.983661 0.000000 10 H 1.088935 2.481122 4.306942 2.482663 0.000000 11 C 3.791485 5.370931 4.649182 2.742907 4.670442 12 H 4.362276 5.882720 5.032831 3.305636 5.226082 13 H 4.040027 5.884821 5.525752 2.442448 4.734483 14 S 5.021411 6.210681 4.955611 4.308349 5.973558 15 C 4.297687 4.696985 2.765352 4.656738 5.386112 16 H 4.814352 5.388446 3.561260 4.897244 5.875823 17 H 4.877447 4.795302 2.474712 5.577044 5.949299 18 O 4.902613 5.503850 3.721098 4.922182 5.961253 19 O 6.225856 7.459339 6.039862 5.294381 7.173817 11 12 13 14 15 11 C 0.000000 12 H 1.107763 0.000000 13 H 1.102690 1.763881 0.000000 14 S 1.849492 2.463875 2.413290 0.000000 15 C 2.828190 3.002510 3.907365 2.689920 0.000000 16 H 2.833302 2.583625 3.925788 2.924598 1.107551 17 H 3.922723 4.076788 4.992317 3.590880 1.100601 18 O 2.752735 3.206417 3.671753 1.703760 1.434164 19 O 2.607067 2.655053 3.054055 1.463863 3.426409 16 17 18 19 16 H 0.000000 17 H 1.787731 0.000000 18 O 2.090034 2.017849 0.000000 19 O 3.216020 4.262294 2.583137 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121468 0.452375 -0.246131 2 6 0 2.025012 1.288504 -0.009283 3 6 0 0.779500 0.729527 0.288175 4 6 0 0.608517 -0.671284 0.269520 5 6 0 1.715133 -1.501840 0.054431 6 6 0 2.969273 -0.935881 -0.194952 7 1 0 4.094004 0.883122 -0.477247 8 1 0 2.141252 2.369474 -0.062504 9 1 0 1.604066 -2.582835 0.088972 10 1 0 3.832574 -1.580959 -0.351045 11 6 0 -0.752397 -1.230776 0.466536 12 1 0 -1.024473 -1.199811 1.539922 13 1 0 -0.819496 -2.290396 0.168833 14 16 0 -2.000912 -0.308804 -0.539345 15 6 0 -0.433006 1.577609 0.564641 16 1 0 -0.868339 1.378984 1.563492 17 1 0 -0.256216 2.660424 0.477582 18 8 0 -1.395365 1.281565 -0.456656 19 8 0 -3.215855 -0.399883 0.272142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854632 0.6996090 0.5763815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4046277017 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008629 -0.001032 0.002743 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772935125150E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9978 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 0.000562107 -0.000910352 -0.000402196 2 6 -0.001058516 0.000695438 0.001421826 3 6 0.001122392 -0.000037577 0.000365018 4 6 0.002109015 0.000072339 -0.000852540 5 6 -0.001165174 -0.001386644 -0.000103720 6 6 -0.000378020 0.000809277 0.000573941 7 1 0.000172203 -0.000216588 0.000369273 8 1 0.000089359 -0.000275207 0.000819733 9 1 -0.000314955 0.000219249 -0.000743312 10 1 -0.000317385 0.000156574 -0.000381058 11 6 -0.001469932 -0.003319198 -0.001592833 12 1 0.001425593 0.001792759 -0.000223887 13 1 -0.000432182 0.001669926 0.000774791 14 16 0.002055270 -0.003505286 0.003789553 15 6 -0.003273792 0.002274467 -0.001464727 16 1 0.000150938 -0.000271860 0.000029243 17 1 0.000982410 -0.002290341 -0.002398685 18 8 -0.000217745 0.005136125 0.000674014 19 8 -0.000041587 -0.000613100 -0.000654432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005136125 RMS 0.001516624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854578 RMS 0.000907170 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.04D-03 DEPred=-4.45D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4967D+00 Trust test= 1.13D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01007 0.01279 0.01557 0.01997 Eigenvalues --- 0.02016 0.02018 0.02053 0.02078 0.02089 Eigenvalues --- 0.02386 0.04349 0.06398 0.06631 0.06969 Eigenvalues --- 0.07491 0.09408 0.10784 0.11320 0.11944 Eigenvalues --- 0.15081 0.15998 0.16000 0.16000 0.16009 Eigenvalues --- 0.19427 0.21297 0.21998 0.22391 0.23591 Eigenvalues --- 0.24557 0.25484 0.26466 0.30306 0.34797 Eigenvalues --- 0.37190 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37408 0.37683 0.40977 0.41338 Eigenvalues --- 0.44188 0.44976 0.45441 0.45960 0.47315 Eigenvalues --- 0.87589 RFO step: Lambda=-1.19353048D-03 EMin= 7.48646644D-03 Quartic linear search produced a step of 0.45531. Iteration 1 RMS(Cart)= 0.07449768 RMS(Int)= 0.00234451 Iteration 2 RMS(Cart)= 0.00298239 RMS(Int)= 0.00074044 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00074044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64388 -0.00034 0.00049 -0.00248 -0.00180 2.64208 R2 2.64091 0.00080 -0.00377 0.00393 0.00066 2.64157 R3 2.05693 0.00012 0.00591 -0.00374 0.00217 2.05910 R4 2.64037 0.00041 -0.00057 0.00223 0.00136 2.64174 R5 2.05697 0.00029 0.00541 -0.00266 0.00275 2.05972 R6 2.66703 -0.00045 0.00221 0.00144 0.00271 2.66974 R7 2.84455 -0.00090 -0.01426 0.00738 -0.00762 2.83693 R8 2.64608 0.00176 0.00089 0.00564 0.00634 2.65242 R9 2.80542 0.00040 -0.02117 0.01952 -0.00132 2.80410 R10 2.64249 -0.00007 -0.00119 0.00005 -0.00083 2.64165 R11 2.05458 0.00037 0.00499 -0.00207 0.00292 2.05750 R12 2.05779 0.00030 0.00608 -0.00317 0.00292 2.06070 R13 2.09337 0.00089 0.00845 -0.00223 0.00622 2.09959 R14 2.08378 0.00128 0.00924 -0.00153 0.00771 2.09149 R15 3.49503 -0.00082 0.00312 -0.01163 -0.00838 3.48665 R16 3.21964 -0.00485 -0.00624 -0.01547 -0.02142 3.19822 R17 2.76630 -0.00062 -0.00192 0.00035 -0.00157 2.76473 R18 2.09297 -0.00007 0.00883 -0.00623 0.00260 2.09557 R19 2.07983 0.00250 0.00741 0.00457 0.01198 2.09182 R20 2.71018 -0.00119 -0.00385 0.00227 -0.00121 2.70896 A1 2.09685 -0.00024 -0.00160 -0.00117 -0.00293 2.09392 A2 2.09401 -0.00015 0.00122 -0.00212 -0.00082 2.09318 A3 2.09231 0.00039 0.00036 0.00332 0.00375 2.09606 A4 2.08927 0.00063 0.00420 0.00416 0.00736 2.09663 A5 2.09616 -0.00041 -0.00154 -0.00337 -0.00445 2.09170 A6 2.09774 -0.00022 -0.00263 -0.00072 -0.00289 2.09485 A7 2.09701 0.00008 -0.00115 0.00046 -0.00069 2.09632 A8 2.13146 0.00045 -0.00053 -0.00884 -0.00694 2.12452 A9 2.05336 -0.00054 0.00127 0.00967 0.00828 2.06164 A10 2.08865 -0.00059 -0.00299 -0.00272 -0.00624 2.08240 A11 2.07530 -0.00039 0.01104 0.00383 0.01320 2.08849 A12 2.11919 0.00098 -0.00791 -0.00093 -0.00703 2.11216 A13 2.08993 0.00046 0.00478 0.00366 0.00765 2.09758 A14 2.09917 -0.00011 -0.00194 -0.00107 -0.00268 2.09649 A15 2.09405 -0.00035 -0.00281 -0.00254 -0.00502 2.08903 A16 2.10164 -0.00028 -0.00089 -0.00129 -0.00225 2.09939 A17 2.09080 0.00033 0.00065 0.00215 0.00280 2.09360 A18 2.09075 -0.00004 0.00028 -0.00086 -0.00057 2.09017 A19 1.92113 0.00103 0.01352 0.00081 0.01477 1.93590 A20 1.96287 0.00046 0.00248 0.00774 0.01020 1.97307 A21 1.93776 0.00047 0.01017 0.00679 0.01600 1.95376 A22 1.84784 -0.00077 -0.01350 -0.00796 -0.02182 1.82603 A23 1.92544 -0.00187 -0.01379 -0.01593 -0.03022 1.89522 A24 1.86619 0.00055 -0.00035 0.00751 0.00746 1.87365 A25 1.77113 0.00067 -0.01216 0.01272 -0.00096 1.77018 A26 1.80057 0.00075 0.00406 0.00789 0.01253 1.81310 A27 1.90303 0.00006 -0.00706 0.00659 -0.00027 1.90275 A28 1.96190 -0.00016 0.01167 -0.00744 0.00352 1.96543 A29 1.99367 -0.00021 0.01681 -0.01960 -0.00124 1.99243 A30 1.86860 0.00183 0.01753 0.01465 0.02962 1.89822 A31 1.88695 0.00071 0.00327 0.00319 0.00517 1.89212 A32 1.91926 -0.00129 -0.00594 0.00369 -0.00197 1.91729 A33 1.82817 -0.00100 -0.04609 0.00728 -0.03834 1.78983 A34 2.05527 0.00007 0.02008 0.00469 0.02397 2.07924 D1 0.00808 0.00011 0.00011 -0.00053 -0.00028 0.00780 D2 -3.12721 -0.00002 0.00947 -0.01282 -0.00292 -3.13014 D3 -3.14052 0.00007 -0.00455 0.00387 -0.00080 -3.14131 D4 0.00737 -0.00006 0.00481 -0.00842 -0.00343 0.00394 D5 0.03240 -0.00035 -0.00818 -0.02007 -0.02847 0.00393 D6 -3.11005 -0.00037 -0.00203 -0.01911 -0.02132 -3.13137 D7 -3.10219 -0.00031 -0.00352 -0.02443 -0.02794 -3.13013 D8 0.03854 -0.00033 0.00263 -0.02347 -0.02079 0.01775 D9 -0.06745 0.00045 0.01716 0.03218 0.04973 -0.01772 D10 3.13157 0.00064 0.02812 0.00473 0.03359 -3.11802 D11 3.06784 0.00059 0.00777 0.04447 0.05237 3.12021 D12 -0.01632 0.00078 0.01874 0.01702 0.03623 0.01991 D13 0.08662 -0.00086 -0.02687 -0.04377 -0.07075 0.01587 D14 -3.04447 -0.00086 -0.03486 -0.06288 -0.09819 3.14052 D15 -3.10988 -0.00101 -0.03738 -0.01811 -0.05567 3.11764 D16 0.04222 -0.00101 -0.04537 -0.03722 -0.08311 -0.04089 D17 -2.12406 0.00085 0.05815 0.08909 0.14653 -1.97753 D18 0.03433 0.00151 0.08364 0.07175 0.15545 0.18978 D19 2.04975 0.00134 0.04782 0.07928 0.12655 2.17629 D20 1.07359 0.00102 0.06890 0.06256 0.13097 1.20457 D21 -3.05120 0.00168 0.09438 0.04523 0.13989 -2.91131 D22 -1.03578 0.00151 0.05857 0.05276 0.11099 -0.92480 D23 -0.04609 0.00061 0.01836 0.02306 0.04189 -0.00420 D24 3.08650 0.00064 0.00702 0.02984 0.03705 3.12355 D25 3.08472 0.00060 0.02688 0.04270 0.06985 -3.12862 D26 -0.06587 0.00062 0.01554 0.04948 0.06500 -0.00087 D27 -1.35422 0.00042 0.01504 0.00334 0.01817 -1.33605 D28 2.87318 0.00041 0.02149 0.00790 0.02926 2.90244 D29 0.78291 -0.00093 0.01340 -0.01169 0.00091 0.78382 D30 1.79807 0.00044 0.00681 -0.01611 -0.00976 1.78831 D31 -0.25772 0.00043 0.01326 -0.01156 0.00133 -0.25639 D32 -2.34799 -0.00091 0.00517 -0.03114 -0.02702 -2.37501 D33 -0.01302 -0.00002 -0.00111 0.00862 0.00735 -0.00567 D34 3.12943 0.00001 -0.00726 0.00766 0.00021 3.12964 D35 3.13754 -0.00004 0.01021 0.00186 0.01217 -3.13348 D36 -0.00319 -0.00002 0.00406 0.00090 0.00503 0.00184 D37 -0.62363 0.00102 0.01815 0.04100 0.05955 -0.56408 D38 -2.59429 0.00049 0.02860 0.02708 0.05615 -2.53814 D39 1.51099 0.00135 0.03293 0.03569 0.06806 1.57905 D40 -0.45967 0.00083 0.04337 0.02176 0.06465 -0.39502 D41 -2.77065 -0.00020 0.00926 0.02236 0.03159 -2.73905 D42 1.54188 -0.00073 0.01971 0.00844 0.02819 1.57006 D43 -0.29380 -0.00010 -0.01054 -0.02869 -0.04008 -0.33388 D44 1.59841 0.00104 -0.01389 -0.01229 -0.02670 1.57172 D45 1.09806 -0.00019 -0.01464 -0.00805 -0.02424 1.07382 D46 -1.03816 -0.00036 -0.03598 -0.01033 -0.04637 -1.08453 D47 -3.06198 -0.00004 -0.00966 -0.01965 -0.03162 -3.09359 Item Value Threshold Converged? Maximum Force 0.004855 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.358850 0.001800 NO RMS Displacement 0.074358 0.001200 NO Predicted change in Energy=-1.211592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247700 -0.345504 0.209815 2 6 0 -0.850035 -0.343656 0.173916 3 6 0 -0.153302 0.860248 0.034517 4 6 0 -0.859527 2.077259 -0.092132 5 6 0 -2.262627 2.064410 -0.056986 6 6 0 -2.950776 0.857375 0.096794 7 1 0 -2.787505 -1.285723 0.318837 8 1 0 -0.304185 -1.283892 0.251456 9 1 0 -2.819715 2.996492 -0.136480 10 1 0 -4.040604 0.856661 0.134426 11 6 0 -0.109922 3.349506 -0.238193 12 1 0 0.308010 3.677950 0.737462 13 1 0 -0.747082 4.192528 -0.567255 14 16 0 1.273307 3.199517 -1.449977 15 6 0 1.345623 0.901040 -0.038165 16 1 0 1.801713 1.399245 0.841320 17 1 0 1.820287 -0.091135 -0.163080 18 8 0 1.730577 1.583832 -1.238410 19 8 0 2.316455 4.066075 -0.900995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398128 0.000000 3 C 2.423030 1.397946 0.000000 4 C 2.808554 2.435508 1.412766 0.000000 5 C 2.424684 2.801341 2.430562 1.403599 0.000000 6 C 1.397858 2.421061 2.798169 2.428401 1.397902 7 H 1.089626 2.159233 3.409554 3.898159 3.411763 8 H 2.158601 1.089959 2.160363 3.424003 3.891242 9 H 3.408234 3.890061 3.420897 2.165478 1.088781 10 H 2.159951 3.409113 3.888587 3.414738 2.157892 11 C 4.292309 3.789069 2.504528 1.483865 2.513653 12 H 4.795649 4.222791 2.940473 2.147924 3.137329 13 H 4.842461 4.597488 3.437848 2.170887 2.661980 14 S 5.264939 4.438432 3.116266 2.766259 3.966323 15 C 3.811475 2.532816 1.501240 2.499817 3.791207 16 H 4.454290 3.242668 2.182552 2.900557 4.215241 17 H 4.092955 2.703323 2.199824 3.447951 4.618205 18 O 4.652567 3.517020 2.385983 2.875076 4.191944 19 O 6.444179 5.534240 4.153577 3.833603 5.068235 6 7 8 9 10 6 C 0.000000 7 H 2.160747 0.000000 8 H 3.407843 2.484236 0.000000 9 H 2.155786 4.306473 4.979967 0.000000 10 H 1.090478 2.488789 4.307725 2.478474 0.000000 11 C 3.793862 5.381922 4.663248 2.734584 4.669409 12 H 4.357267 5.864768 5.023033 3.318256 5.218597 13 H 4.052218 5.912674 5.554964 2.431435 4.740005 14 S 5.071588 6.303672 5.048199 4.303409 6.019714 15 C 4.298739 4.689577 2.753121 4.663756 5.389174 16 H 4.840877 5.342562 3.461498 4.986471 5.909887 17 H 4.871370 4.784458 2.471415 5.573488 5.944482 18 O 4.921948 5.574265 3.818874 4.890298 5.976620 19 O 6.247804 7.495341 6.067788 5.301767 7.196154 11 12 13 14 15 11 C 0.000000 12 H 1.111055 0.000000 13 H 1.106771 1.755077 0.000000 14 S 1.845058 2.438357 2.418107 0.000000 15 C 2.855452 3.064223 3.936146 2.698414 0.000000 16 H 2.936531 2.726615 4.035204 2.961458 1.108928 17 H 3.945803 4.159803 5.010441 3.575427 1.106943 18 O 2.739613 3.211401 3.659856 1.692423 1.433521 19 O 2.615355 2.620884 3.084256 1.463031 3.421175 16 17 18 19 16 H 0.000000 17 H 1.797331 0.000000 18 O 2.089117 1.992459 0.000000 19 O 3.226857 4.251246 2.572671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.156738 0.441636 -0.169716 2 6 0 2.060044 1.280976 0.048301 3 6 0 0.789348 0.735926 0.254473 4 6 0 0.605015 -0.664386 0.221956 5 6 0 1.712085 -1.498255 0.000262 6 6 0 2.981531 -0.945035 -0.191010 7 1 0 4.145794 0.869918 -0.329801 8 1 0 2.197162 2.362262 0.053826 9 1 0 1.587913 -2.579877 -0.010640 10 1 0 3.838683 -1.599754 -0.351555 11 6 0 -0.747855 -1.232310 0.443449 12 1 0 -1.016536 -1.208401 1.521262 13 1 0 -0.821253 -2.299858 0.160791 14 16 0 -2.041751 -0.321580 -0.505574 15 6 0 -0.417773 1.603938 0.462162 16 1 0 -0.838176 1.512122 1.484195 17 1 0 -0.246328 2.676693 0.249737 18 8 0 -1.412697 1.249593 -0.507140 19 8 0 -3.214058 -0.364940 0.368654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4141243 0.6909065 0.5690409 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 340.9920358111 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005246 -0.001205 0.001656 Ang= 0.65 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) = -0.786279361745E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245111 -0.000683650 -0.000213135 2 6 -0.000113970 -0.000543733 0.000281616 3 6 -0.000639960 0.002729907 -0.000242824 4 6 0.000297276 -0.000671037 0.000417099 5 6 0.000190780 -0.000108210 0.000239094 6 6 -0.000225123 0.000901079 0.000409169 7 1 0.000282627 0.000521199 0.000182474 8 1 -0.000124691 0.000211720 0.000163588 9 1 0.000251946 -0.000242079 -0.000421022 10 1 0.000589477 -0.000030680 -0.000357594 11 6 0.000362288 0.000019206 -0.001001882 12 1 -0.000603214 -0.000310513 0.000479871 13 1 -0.000034899 -0.000970740 0.000329539 14 16 0.000615524 -0.003181810 0.000080783 15 6 0.001927555 0.000232005 -0.000612670 16 1 -0.000598428 -0.000124916 -0.000763654 17 1 -0.000663521 -0.001216509 -0.000064527 18 8 -0.001525920 0.003111853 0.000503493 19 8 -0.000232858 0.000356907 0.000590582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181810 RMS 0.000890363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696303 RMS 0.000540180 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.33D-03 DEPred=-1.21D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 1.4270D+00 1.3076D+00 Trust test= 1.10D+00 RLast= 4.36D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00620 0.00953 0.01248 0.01529 0.01993 Eigenvalues --- 0.02015 0.02016 0.02049 0.02078 0.02083 Eigenvalues --- 0.02323 0.04232 0.06272 0.06564 0.06902 Eigenvalues --- 0.07171 0.09978 0.11228 0.11392 0.12197 Eigenvalues --- 0.15497 0.15999 0.16000 0.16004 0.16013 Eigenvalues --- 0.19578 0.21488 0.22001 0.22392 0.23669 Eigenvalues --- 0.24609 0.25563 0.26512 0.30418 0.34933 Eigenvalues --- 0.36963 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37274 0.37579 0.40814 0.41410 Eigenvalues --- 0.44187 0.45053 0.45451 0.46104 0.47260 Eigenvalues --- 0.87611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.71323336D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25038 -0.25038 Iteration 1 RMS(Cart)= 0.03522030 RMS(Int)= 0.00052388 Iteration 2 RMS(Cart)= 0.00066279 RMS(Int)= 0.00021884 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64208 -0.00045 -0.00045 -0.00101 -0.00139 2.64069 R2 2.64157 0.00021 0.00016 0.00025 0.00057 2.64214 R3 2.05910 -0.00057 0.00054 -0.00214 -0.00160 2.05750 R4 2.64174 0.00019 0.00034 0.00062 0.00086 2.64260 R5 2.05972 -0.00023 0.00069 -0.00109 -0.00040 2.05933 R6 2.66974 -0.00190 0.00068 -0.00461 -0.00424 2.66550 R7 2.83693 -0.00004 -0.00191 0.00182 -0.00028 2.83665 R8 2.65242 -0.00089 0.00159 -0.00304 -0.00151 2.65090 R9 2.80410 -0.00168 -0.00033 -0.00719 -0.00747 2.79663 R10 2.64165 -0.00079 -0.00021 -0.00233 -0.00244 2.63921 R11 2.05750 -0.00031 0.00073 -0.00134 -0.00061 2.05688 R12 2.06070 -0.00060 0.00073 -0.00232 -0.00159 2.05912 R13 2.09959 0.00010 0.00156 -0.00043 0.00113 2.10072 R14 2.09149 -0.00082 0.00193 -0.00358 -0.00165 2.08985 R15 3.48665 -0.00054 -0.00210 -0.00341 -0.00547 3.48118 R16 3.19822 -0.00270 -0.00536 -0.00779 -0.01305 3.18517 R17 2.76473 0.00027 -0.00039 0.00054 0.00015 2.76487 R18 2.09557 -0.00091 0.00065 -0.00344 -0.00279 2.09278 R19 2.09182 0.00081 0.00300 0.00143 0.00443 2.09624 R20 2.70896 -0.00060 -0.00030 -0.00189 -0.00208 2.70689 A1 2.09392 -0.00015 -0.00073 -0.00019 -0.00098 2.09294 A2 2.09318 0.00008 -0.00021 0.00039 0.00021 2.09339 A3 2.09606 0.00007 0.00094 -0.00020 0.00077 2.09683 A4 2.09663 -0.00023 0.00184 -0.00027 0.00126 2.09789 A5 2.09170 0.00010 -0.00112 0.00011 -0.00085 2.09085 A6 2.09485 0.00013 -0.00072 0.00016 -0.00041 2.09444 A7 2.09632 -0.00001 -0.00017 -0.00117 -0.00137 2.09495 A8 2.12452 -0.00056 -0.00174 -0.00654 -0.00751 2.11701 A9 2.06164 0.00056 0.00207 0.00760 0.00890 2.07054 A10 2.08240 0.00057 -0.00156 0.00259 0.00087 2.08327 A11 2.08849 -0.00027 0.00330 0.00167 0.00442 2.09291 A12 2.11216 -0.00030 -0.00176 -0.00430 -0.00547 2.10669 A13 2.09758 -0.00009 0.00192 -0.00048 0.00118 2.09876 A14 2.09649 -0.00008 -0.00067 -0.00084 -0.00139 2.09511 A15 2.08903 0.00017 -0.00126 0.00139 0.00025 2.08928 A16 2.09939 -0.00009 -0.00056 -0.00036 -0.00095 2.09844 A17 2.09360 0.00005 0.00070 0.00009 0.00080 2.09440 A18 2.09017 0.00004 -0.00014 0.00031 0.00017 2.09035 A19 1.93590 -0.00069 0.00370 -0.00986 -0.00604 1.92985 A20 1.97307 -0.00046 0.00255 -0.00786 -0.00531 1.96776 A21 1.95376 0.00022 0.00401 0.00435 0.00796 1.96172 A22 1.82603 0.00013 -0.00546 0.00208 -0.00348 1.82255 A23 1.89522 0.00049 -0.00757 0.00923 0.00160 1.89682 A24 1.87365 0.00037 0.00187 0.00284 0.00492 1.87857 A25 1.77018 0.00012 -0.00024 0.00269 0.00188 1.77205 A26 1.81310 -0.00074 0.00314 -0.00752 -0.00422 1.80888 A27 1.90275 0.00038 -0.00007 0.00255 0.00256 1.90531 A28 1.96543 -0.00022 0.00088 -0.00226 -0.00143 1.96399 A29 1.99243 -0.00075 -0.00031 -0.01013 -0.01004 1.98239 A30 1.89822 -0.00019 0.00742 0.00052 0.00716 1.90538 A31 1.89212 0.00053 0.00129 0.00452 0.00572 1.89784 A32 1.91729 -0.00027 -0.00049 -0.00204 -0.00231 1.91498 A33 1.78983 0.00100 -0.00960 0.01057 0.00121 1.79104 A34 2.07924 0.00019 0.00600 0.00311 0.00871 2.08795 D1 0.00780 0.00007 -0.00007 0.00273 0.00270 0.01050 D2 -3.13014 0.00006 -0.00073 0.00288 0.00224 -3.12789 D3 -3.14131 0.00004 -0.00020 0.00234 0.00212 -3.13919 D4 0.00394 0.00003 -0.00086 0.00248 0.00167 0.00561 D5 0.00393 -0.00014 -0.00713 -0.00545 -0.01262 -0.00869 D6 -3.13137 -0.00026 -0.00534 -0.01254 -0.01791 3.13391 D7 -3.13013 -0.00011 -0.00700 -0.00505 -0.01204 3.14102 D8 0.01775 -0.00024 -0.00521 -0.01215 -0.01733 0.00042 D9 -0.01772 0.00016 0.01245 0.00559 0.01811 0.00039 D10 -3.11802 0.00023 0.00841 0.00856 0.01717 -3.10085 D11 3.12021 0.00017 0.01311 0.00544 0.01856 3.13877 D12 0.01991 0.00024 0.00907 0.00842 0.01762 0.03753 D13 0.01587 -0.00031 -0.01771 -0.01111 -0.02887 -0.01300 D14 3.14052 -0.00027 -0.02459 -0.01391 -0.03859 3.10193 D15 3.11764 -0.00040 -0.01394 -0.01430 -0.02833 3.08931 D16 -0.04089 -0.00036 -0.02081 -0.01711 -0.03805 -0.07895 D17 -1.97753 0.00001 0.03669 0.01771 0.05420 -1.92333 D18 0.18978 -0.00005 0.03892 0.01381 0.05274 0.24252 D19 2.17629 0.00064 0.03168 0.02143 0.05304 2.22934 D20 1.20457 0.00009 0.03279 0.02082 0.05350 1.25807 D21 -2.91131 0.00003 0.03502 0.01692 0.05204 -2.85927 D22 -0.92480 0.00072 0.02779 0.02454 0.05234 -0.87245 D23 -0.00420 0.00025 0.01049 0.00842 0.01903 0.01483 D24 3.12355 0.00035 0.00928 0.01432 0.02366 -3.13598 D25 -3.12862 0.00020 0.01749 0.01120 0.02874 -3.09988 D26 -0.00087 0.00031 0.01627 0.01710 0.03336 0.03249 D27 -1.33605 -0.00045 0.00455 -0.01424 -0.00973 -1.34577 D28 2.90244 0.00015 0.00733 -0.00514 0.00206 2.90450 D29 0.78382 -0.00015 0.00023 -0.00634 -0.00643 0.77739 D30 1.78831 -0.00040 -0.00244 -0.01702 -0.01952 1.76879 D31 -0.25639 0.00020 0.00033 -0.00792 -0.00774 -0.26412 D32 -2.37501 -0.00010 -0.00677 -0.00912 -0.01622 -2.39123 D33 -0.00567 -0.00003 0.00184 -0.00021 0.00160 -0.00406 D34 3.12964 0.00010 0.00005 0.00687 0.00689 3.13653 D35 -3.13348 -0.00013 0.00305 -0.00606 -0.00299 -3.13647 D36 0.00184 0.00000 0.00126 0.00101 0.00229 0.00413 D37 -0.56408 0.00024 0.01491 0.02189 0.03686 -0.52722 D38 -2.53814 0.00003 0.01406 0.02062 0.03481 -2.50334 D39 1.57905 -0.00015 0.01704 0.01872 0.03561 1.61466 D40 -0.39502 -0.00036 0.01619 0.01746 0.03356 -0.36146 D41 -2.73905 0.00042 0.00791 0.02695 0.03478 -2.70427 D42 1.57006 0.00021 0.00706 0.02569 0.03273 1.60280 D43 -0.33388 -0.00036 -0.01003 -0.02010 -0.03024 -0.36412 D44 1.57172 -0.00100 -0.00668 -0.02642 -0.03324 1.53847 D45 1.07382 -0.00049 -0.00607 -0.00285 -0.00935 1.06447 D46 -1.08453 0.00009 -0.01161 0.00095 -0.01079 -1.09532 D47 -3.09359 -0.00091 -0.00792 -0.00868 -0.01697 -3.11056 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.157203 0.001800 NO RMS Displacement 0.035221 0.001200 NO Predicted change in Energy=-1.931294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243353 -0.339660 0.240585 2 6 0 -0.846565 -0.336636 0.199647 3 6 0 -0.150526 0.863742 0.025991 4 6 0 -0.857701 2.076797 -0.108072 5 6 0 -2.260160 2.062008 -0.081022 6 6 0 -2.947831 0.859236 0.094949 7 1 0 -2.780968 -1.276392 0.378225 8 1 0 -0.299816 -1.273887 0.300529 9 1 0 -2.817063 2.990981 -0.188741 10 1 0 -4.037191 0.857475 0.119468 11 6 0 -0.117875 3.351580 -0.241216 12 1 0 0.273258 3.681154 0.745783 13 1 0 -0.761473 4.186574 -0.575254 14 16 0 1.290584 3.225759 -1.421883 15 6 0 1.347048 0.889368 -0.073450 16 1 0 1.823401 1.349896 0.813934 17 1 0 1.797830 -0.110177 -0.241426 18 8 0 1.727899 1.606705 -1.253371 19 8 0 2.323496 4.067705 -0.817807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397391 0.000000 3 C 2.423665 1.398404 0.000000 4 C 2.807287 2.432996 1.410522 0.000000 5 C 2.423163 2.798305 2.428549 1.402798 0.000000 6 C 1.398160 2.419998 2.798159 2.427410 1.396609 7 H 1.088780 2.157996 3.409321 3.896065 3.409848 8 H 2.157246 1.089749 2.160351 3.421297 3.888023 9 H 3.406851 3.886739 3.417847 2.163641 1.088456 10 H 2.160013 3.407701 3.887795 3.412870 2.156139 11 C 4.286612 3.785272 2.502360 1.479912 2.505602 12 H 4.770273 4.206531 2.938623 2.140584 3.118245 13 H 4.832013 4.589895 3.431613 2.163025 2.646528 14 S 5.288169 4.459532 3.122861 2.767913 3.969888 15 C 3.807901 2.527767 1.501091 2.504417 3.793032 16 H 4.440926 3.217213 2.180272 2.926907 4.240698 17 H 4.076292 2.690475 2.194566 3.442744 4.605584 18 O 4.668093 3.537754 2.391076 2.866709 4.181665 19 O 6.434374 5.521115 4.134992 3.819352 5.057230 6 7 8 9 10 6 C 0.000000 7 H 2.160786 0.000000 8 H 3.406532 2.482369 0.000000 9 H 2.154511 4.305024 4.976446 0.000000 10 H 1.089637 2.489667 4.306212 2.477006 0.000000 11 C 3.785952 5.375304 4.660637 2.723674 4.659581 12 H 4.331538 5.834437 5.007903 3.301478 5.190897 13 H 4.037389 5.901820 5.549483 2.409208 4.721850 14 S 5.085802 6.331453 5.073746 4.295174 6.030732 15 C 4.298285 4.683487 2.744394 4.665821 5.387789 16 H 4.849984 5.318595 3.414070 5.023188 5.922103 17 H 4.855328 4.765440 2.459280 5.560324 5.925713 18 O 4.923326 5.595019 3.850201 4.868916 5.973467 19 O 6.238132 7.486349 6.055167 5.289650 7.186265 11 12 13 14 15 11 C 0.000000 12 H 1.111653 0.000000 13 H 1.105900 1.752500 0.000000 14 S 1.842163 2.437440 2.418860 0.000000 15 C 2.869953 3.101328 3.945787 2.698181 0.000000 16 H 2.981381 2.800419 4.081440 2.966755 1.107452 17 H 3.956475 4.203938 5.012339 3.574808 1.109285 18 O 2.734215 3.227373 3.648636 1.685520 1.432422 19 O 2.608752 2.607242 3.096772 1.463109 3.407248 16 17 18 19 16 H 0.000000 17 H 1.801737 0.000000 18 O 2.085383 1.994144 0.000000 19 O 3.209230 4.250087 2.569235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.163803 0.439697 -0.131970 2 6 0 2.065754 1.278656 0.075730 3 6 0 0.787511 0.736282 0.241432 4 6 0 0.602902 -0.661486 0.199753 5 6 0 1.708736 -1.494972 -0.024466 6 6 0 2.982428 -0.945561 -0.186866 7 1 0 4.157507 0.866369 -0.258238 8 1 0 2.207444 2.358747 0.105382 9 1 0 1.578042 -2.574830 -0.063986 10 1 0 3.836626 -1.600599 -0.355923 11 6 0 -0.742419 -1.235327 0.425498 12 1 0 -0.993580 -1.227913 1.508380 13 1 0 -0.807204 -2.300413 0.134966 14 16 0 -2.056306 -0.325926 -0.491156 15 6 0 -0.416420 1.616029 0.414254 16 1 0 -0.834159 1.567097 1.438729 17 1 0 -0.230431 2.678588 0.155625 18 8 0 -1.418572 1.233670 -0.535128 19 8 0 -3.197318 -0.352687 0.424301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221179 0.6904246 0.5684988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1155479500 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001804 -0.000630 0.000169 Ang= 0.22 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) = -0.788540518068E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203043 -0.000490404 -0.000034738 2 6 -0.000145219 -0.001021633 0.000069281 3 6 -0.000218269 0.001225449 -0.000270197 4 6 0.000066975 -0.001744324 0.000616972 5 6 -0.001126694 0.000246091 0.000092990 6 6 -0.000481748 0.000206025 -0.000053144 7 1 0.000011897 0.000185581 0.000113101 8 1 -0.000050589 0.000051392 -0.000026765 9 1 -0.000010353 0.000004067 -0.000042759 10 1 0.000153177 -0.000099183 0.000005430 11 6 0.000953226 0.002030025 -0.000794063 12 1 -0.000113751 -0.000157119 0.000493885 13 1 0.000085608 -0.000067986 -0.000244433 14 16 0.000407365 -0.001522810 -0.000253147 15 6 0.001647490 -0.000501907 0.000099677 16 1 -0.000122199 0.000090242 -0.000175188 17 1 -0.000405591 -0.000052096 0.000035466 18 8 -0.001093553 0.000970538 -0.000136362 19 8 0.000239184 0.000648050 0.000503994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030025 RMS 0.000631839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884407 RMS 0.000321914 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.26D-04 DEPred=-1.93D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.1992D+00 5.8598D-01 Trust test= 1.17D+00 RLast= 1.95D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00440 0.01031 0.01237 0.01531 0.01986 Eigenvalues --- 0.02015 0.02026 0.02052 0.02077 0.02089 Eigenvalues --- 0.02308 0.04215 0.06295 0.06487 0.06954 Eigenvalues --- 0.07041 0.09877 0.10902 0.11450 0.12219 Eigenvalues --- 0.15174 0.15998 0.16000 0.16007 0.16022 Eigenvalues --- 0.19588 0.21532 0.22001 0.22345 0.23682 Eigenvalues --- 0.24624 0.25584 0.26587 0.32089 0.34772 Eigenvalues --- 0.36885 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.37531 0.37683 0.40663 0.41533 Eigenvalues --- 0.44170 0.44860 0.45443 0.46535 0.50032 Eigenvalues --- 0.87701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.35327310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17125 -0.11966 -0.05159 Iteration 1 RMS(Cart)= 0.01828616 RMS(Int)= 0.00018488 Iteration 2 RMS(Cart)= 0.00020094 RMS(Int)= 0.00009620 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 0.00006 -0.00033 0.00006 -0.00024 2.64044 R2 2.64214 0.00048 0.00013 0.00102 0.00121 2.64335 R3 2.05750 -0.00015 -0.00016 -0.00075 -0.00091 2.05658 R4 2.64260 0.00089 0.00022 0.00236 0.00254 2.64514 R5 2.05933 -0.00007 0.00007 -0.00047 -0.00040 2.05893 R6 2.66550 -0.00016 -0.00059 -0.00013 -0.00084 2.66466 R7 2.83665 0.00059 -0.00044 0.00336 0.00286 2.83951 R8 2.65090 0.00119 0.00007 0.00274 0.00278 2.65369 R9 2.79663 0.00188 -0.00135 0.00753 0.00620 2.80282 R10 2.63921 0.00028 -0.00046 0.00054 0.00011 2.63932 R11 2.05688 0.00001 0.00005 -0.00022 -0.00018 2.05671 R12 2.05912 -0.00015 -0.00012 -0.00080 -0.00092 2.05820 R13 2.10072 0.00035 0.00051 0.00064 0.00116 2.10188 R14 2.08985 -0.00003 0.00012 -0.00074 -0.00062 2.08922 R15 3.48118 0.00003 -0.00137 -0.00020 -0.00157 3.47962 R16 3.18517 -0.00076 -0.00334 -0.00327 -0.00656 3.17861 R17 2.76487 0.00075 -0.00006 0.00111 0.00106 2.76593 R18 2.09278 -0.00016 -0.00034 -0.00100 -0.00134 2.09144 R19 2.09624 -0.00012 0.00138 -0.00090 0.00048 2.09672 R20 2.70689 0.00001 -0.00042 -0.00101 -0.00137 2.70552 A1 2.09294 0.00013 -0.00032 0.00042 0.00008 2.09302 A2 2.09339 0.00001 -0.00001 0.00049 0.00049 2.09388 A3 2.09683 -0.00014 0.00033 -0.00089 -0.00056 2.09627 A4 2.09789 -0.00008 0.00060 -0.00021 0.00026 2.09815 A5 2.09085 0.00003 -0.00037 0.00003 -0.00029 2.09057 A6 2.09444 0.00006 -0.00022 0.00018 0.00002 2.09446 A7 2.09495 0.00008 -0.00027 -0.00004 -0.00030 2.09465 A8 2.11701 -0.00035 -0.00164 -0.00411 -0.00545 2.11156 A9 2.07054 0.00028 0.00195 0.00407 0.00570 2.07624 A10 2.08327 0.00001 -0.00017 0.00011 -0.00011 2.08317 A11 2.09291 -0.00035 0.00144 0.00082 0.00200 2.09492 A12 2.10669 0.00035 -0.00130 -0.00092 -0.00197 2.10472 A13 2.09876 -0.00018 0.00060 -0.00042 0.00007 2.09884 A14 2.09511 0.00009 -0.00038 0.00012 -0.00021 2.09490 A15 2.08928 0.00009 -0.00022 0.00030 0.00014 2.08942 A16 2.09844 0.00005 -0.00028 0.00012 -0.00017 2.09828 A17 2.09440 -0.00013 0.00028 -0.00088 -0.00060 2.09380 A18 2.09035 0.00008 0.00000 0.00076 0.00076 2.09111 A19 1.92985 -0.00029 -0.00027 -0.00593 -0.00612 1.92373 A20 1.96776 0.00014 -0.00038 -0.00038 -0.00073 1.96703 A21 1.96172 -0.00014 0.00219 0.00292 0.00486 1.96658 A22 1.82255 0.00011 -0.00172 0.00221 0.00045 1.82300 A23 1.89682 0.00021 -0.00128 0.00303 0.00175 1.89858 A24 1.87857 0.00000 0.00123 -0.00170 -0.00034 1.87823 A25 1.77205 0.00017 0.00027 0.00272 0.00265 1.77471 A26 1.80888 -0.00039 -0.00008 -0.00305 -0.00305 1.80584 A27 1.90531 0.00027 0.00042 0.00374 0.00421 1.90952 A28 1.96399 0.00011 -0.00006 0.00084 0.00076 1.96476 A29 1.98239 -0.00038 -0.00178 -0.00454 -0.00617 1.97622 A30 1.90538 -0.00018 0.00275 -0.00169 0.00077 1.90615 A31 1.89784 0.00018 0.00125 0.00241 0.00363 1.90148 A32 1.91498 -0.00014 -0.00050 -0.00049 -0.00090 1.91407 A33 1.79104 0.00042 -0.00177 0.00372 0.00205 1.79309 A34 2.08795 0.00038 0.00273 0.00082 0.00332 2.09127 D1 0.01050 0.00007 0.00045 0.00271 0.00317 0.01367 D2 -3.12789 0.00004 0.00023 0.00173 0.00200 -3.12590 D3 -3.13919 0.00009 0.00032 0.00458 0.00490 -3.13429 D4 0.00561 0.00006 0.00011 0.00360 0.00373 0.00933 D5 -0.00869 -0.00003 -0.00363 -0.00134 -0.00498 -0.01367 D6 3.13391 -0.00003 -0.00417 -0.00061 -0.00479 3.12912 D7 3.14102 -0.00005 -0.00350 -0.00322 -0.00672 3.13430 D8 0.00042 -0.00005 -0.00404 -0.00249 -0.00653 -0.00610 D9 0.00039 -0.00004 0.00567 -0.00213 0.00355 0.00394 D10 -3.10085 0.00003 0.00467 0.00011 0.00485 -3.09601 D11 3.13877 -0.00001 0.00588 -0.00115 0.00473 -3.13969 D12 0.03753 0.00006 0.00489 0.00109 0.00603 0.04355 D13 -0.01300 -0.00002 -0.00859 0.00020 -0.00841 -0.02141 D14 3.10193 0.00010 -0.01167 0.00055 -0.01114 3.09079 D15 3.08931 -0.00011 -0.00772 -0.00216 -0.00993 3.07938 D16 -0.07895 0.00001 -0.01080 -0.00182 -0.01267 -0.09161 D17 -1.92333 -0.00002 0.01684 0.00445 0.02122 -1.90211 D18 0.24252 0.00002 0.01705 0.00478 0.02183 0.26435 D19 2.22934 0.00022 0.01561 0.00570 0.02131 2.25064 D20 1.25807 0.00006 0.01592 0.00675 0.02263 1.28070 D21 -2.85927 0.00009 0.01613 0.00708 0.02324 -2.83603 D22 -0.87245 0.00029 0.01469 0.00800 0.02272 -0.84973 D23 0.01483 0.00006 0.00542 0.00116 0.00663 0.02146 D24 -3.13598 0.00006 0.00596 0.00101 0.00700 -3.12898 D25 -3.09988 -0.00005 0.00852 0.00078 0.00931 -3.09057 D26 0.03249 -0.00005 0.00907 0.00063 0.00969 0.04218 D27 -1.34577 -0.00023 -0.00073 -0.01558 -0.01633 -1.36210 D28 2.90450 -0.00026 0.00186 -0.01422 -0.01244 2.89206 D29 0.77739 -0.00026 -0.00105 -0.01390 -0.01510 0.76229 D30 1.76879 -0.00011 -0.00385 -0.01521 -0.01906 1.74973 D31 -0.26412 -0.00014 -0.00126 -0.01385 -0.01518 -0.27930 D32 -2.39123 -0.00014 -0.00417 -0.01353 -0.01784 -2.40907 D33 -0.00406 -0.00003 0.00065 -0.00060 0.00005 -0.00402 D34 3.13653 -0.00003 0.00119 -0.00133 -0.00015 3.13639 D35 -3.13647 -0.00003 0.00012 -0.00045 -0.00032 -3.13679 D36 0.00413 -0.00003 0.00065 -0.00118 -0.00052 0.00361 D37 -0.52722 0.00022 0.00938 0.02157 0.03095 -0.49626 D38 -2.50334 0.00000 0.00886 0.01757 0.02647 -2.47686 D39 1.61466 -0.00009 0.00961 0.01812 0.02765 1.64231 D40 -0.36146 -0.00031 0.00908 0.01412 0.02317 -0.33829 D41 -2.70427 0.00014 0.00759 0.02131 0.02885 -2.67542 D42 1.60280 -0.00008 0.00706 0.01731 0.02438 1.62717 D43 -0.36412 -0.00027 -0.00725 -0.01983 -0.02712 -0.39124 D44 1.53847 -0.00055 -0.00707 -0.02078 -0.02792 1.51055 D45 1.06447 0.00014 -0.00285 0.00652 0.00348 1.06795 D46 -1.09532 0.00021 -0.00424 0.00690 0.00261 -1.09271 D47 -3.11056 -0.00015 -0.00454 0.00248 -0.00219 -3.11276 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.099377 0.001800 NO RMS Displacement 0.018292 0.001200 NO Predicted change in Energy=-5.123750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241210 -0.338574 0.254112 2 6 0 -0.844728 -0.334449 0.207625 3 6 0 -0.149667 0.866145 0.021194 4 6 0 -0.858326 2.077504 -0.115683 5 6 0 -2.262238 2.060600 -0.088859 6 6 0 -2.948076 0.858288 0.097563 7 1 0 -2.777354 -1.273373 0.406057 8 1 0 -0.296927 -1.270103 0.315148 9 1 0 -2.820418 2.987644 -0.205307 10 1 0 -4.036944 0.854208 0.122029 11 6 0 -0.121266 3.357723 -0.248491 12 1 0 0.249336 3.692854 0.745227 13 1 0 -0.764842 4.186461 -0.596755 14 16 0 1.307105 3.237910 -1.404307 15 6 0 1.348740 0.883289 -0.089698 16 1 0 1.835504 1.326851 0.799791 17 1 0 1.785205 -0.119501 -0.276731 18 8 0 1.726190 1.615240 -1.260824 19 8 0 2.332911 4.063509 -0.765218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 C 2.424903 1.399747 0.000000 4 C 2.808300 2.433563 1.410080 0.000000 5 C 2.423656 2.798838 2.429360 1.404270 0.000000 6 C 1.398802 2.420498 2.799463 2.428789 1.396668 7 H 1.088296 2.157777 3.410338 3.896571 3.409643 8 H 2.156782 1.089540 2.161401 3.421587 3.888349 9 H 3.407384 3.887179 3.418329 2.164761 1.088363 10 H 2.159823 3.407415 3.888604 3.414173 2.156256 11 C 4.290616 3.789930 2.506291 1.483191 2.508341 12 H 4.764077 4.207750 2.945116 2.139495 3.109334 13 H 4.835243 4.592606 3.432899 2.165148 2.649422 14 S 5.303973 4.471069 3.127220 2.774200 3.982043 15 C 3.807742 2.526378 1.502602 2.509575 3.798055 16 H 4.437455 3.208461 2.181597 2.942498 4.256710 17 H 4.067162 2.682787 2.191799 3.441079 4.601079 18 O 4.674686 3.545032 2.392395 2.864396 4.180838 19 O 6.429615 5.512336 4.123684 3.814460 5.058112 6 7 8 9 10 6 C 0.000000 7 H 2.160624 0.000000 8 H 3.406756 2.482095 0.000000 9 H 2.154572 4.304868 4.976674 0.000000 10 H 1.089151 2.488743 4.305546 2.477626 0.000000 11 C 3.789167 5.378689 4.665332 2.724747 4.662340 12 H 4.321768 5.825746 5.011419 3.290020 5.178657 13 H 4.040461 5.904713 5.551991 2.411595 4.725168 14 S 5.101449 6.349166 5.084450 4.305424 6.047363 15 C 4.300967 4.682053 2.740295 4.671568 5.389923 16 H 4.857501 5.309864 3.395042 5.044409 5.930295 17 H 4.847692 4.755477 2.451424 5.556186 5.916463 18 O 4.926150 5.603971 3.860298 4.865106 5.975381 19 O 6.237520 7.481244 6.044060 5.294128 7.187620 11 12 13 14 15 11 C 0.000000 12 H 1.112265 0.000000 13 H 1.105570 1.753032 0.000000 14 S 1.841333 2.438513 2.417613 0.000000 15 C 2.882525 3.130406 3.954147 2.697067 0.000000 16 H 3.008701 2.849013 4.109685 2.964693 1.106742 17 H 3.965666 4.235250 5.014625 3.573824 1.109537 18 O 2.733891 3.243736 3.641072 1.682046 1.431697 19 O 2.605403 2.600022 3.104766 1.463669 3.396869 16 17 18 19 16 H 0.000000 17 H 1.803708 0.000000 18 O 2.083567 1.995306 0.000000 19 O 3.191546 4.246902 2.570556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167838 0.442763 -0.112419 2 6 0 2.066740 1.279358 0.087672 3 6 0 0.785799 0.734645 0.235219 4 6 0 0.603725 -0.662797 0.186942 5 6 0 1.713215 -1.494321 -0.035711 6 6 0 2.987966 -0.942682 -0.181946 7 1 0 4.162923 0.870144 -0.219838 8 1 0 2.207476 2.359062 0.126781 9 1 0 1.583371 -2.573704 -0.086769 10 1 0 3.844149 -1.594690 -0.349531 11 6 0 -0.742926 -1.243942 0.407524 12 1 0 -0.983583 -1.255335 1.493383 13 1 0 -0.805814 -2.303981 0.099877 14 16 0 -2.067042 -0.325648 -0.483520 15 6 0 -0.417861 1.620158 0.392957 16 1 0 -0.837037 1.588875 1.416768 17 1 0 -0.223261 2.676666 0.115479 18 8 0 -1.419996 1.225529 -0.550309 19 8 0 -3.187821 -0.345001 0.457652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230389 0.6891330 0.5674565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0302406253 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000296 -0.000168 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) = -0.789131885846E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490855 0.000028679 0.000004499 2 6 -0.000300504 -0.000183312 0.000010438 3 6 -0.000151488 0.000748832 -0.000310280 4 6 0.000419959 -0.000412687 0.000268882 5 6 -0.000155013 -0.000109123 0.000148740 6 6 0.000229416 0.000359130 -0.000116470 7 1 -0.000080435 -0.000038094 -0.000002311 8 1 0.000010728 0.000026854 -0.000073593 9 1 0.000049868 0.000011667 0.000042874 10 1 -0.000049781 -0.000039292 0.000040734 11 6 -0.000263649 -0.000083437 -0.000159574 12 1 0.000005380 -0.000139033 0.000159446 13 1 -0.000004012 -0.000122641 -0.000290898 14 16 0.000176329 -0.000484871 -0.000182766 15 6 0.000153862 -0.000486424 0.000415259 16 1 -0.000040550 0.000094268 0.000104519 17 1 -0.000052454 0.000213444 0.000043911 18 8 -0.000664320 0.000239074 -0.000461786 19 8 0.000225812 0.000376966 0.000358378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748832 RMS 0.000259079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604647 RMS 0.000140042 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -5.91D-05 DEPred=-5.12D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.1992D+00 3.2593D-01 Trust test= 1.15D+00 RLast= 1.09D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.01109 0.01281 0.01549 0.01993 Eigenvalues --- 0.02015 0.02026 0.02059 0.02077 0.02095 Eigenvalues --- 0.02334 0.04157 0.06277 0.06454 0.06900 Eigenvalues --- 0.06966 0.10057 0.11017 0.11513 0.12218 Eigenvalues --- 0.14876 0.15994 0.16000 0.16011 0.16021 Eigenvalues --- 0.19572 0.21623 0.22000 0.22294 0.23709 Eigenvalues --- 0.24644 0.25605 0.26655 0.33190 0.35159 Eigenvalues --- 0.36776 0.37225 0.37230 0.37230 0.37243 Eigenvalues --- 0.37301 0.37642 0.37734 0.40567 0.41539 Eigenvalues --- 0.44200 0.44585 0.45487 0.46715 0.52701 Eigenvalues --- 0.87418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.35325987D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30160 -0.17595 -0.17013 0.04449 Iteration 1 RMS(Cart)= 0.01237888 RMS(Int)= 0.00009665 Iteration 2 RMS(Cart)= 0.00011396 RMS(Int)= 0.00002729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 -0.00037 -0.00017 -0.00112 -0.00128 2.63916 R2 2.64335 0.00007 0.00041 0.00019 0.00059 2.64394 R3 2.05658 0.00007 -0.00057 0.00040 -0.00018 2.05641 R4 2.64514 0.00004 0.00081 0.00015 0.00097 2.64611 R5 2.05893 -0.00002 -0.00029 0.00004 -0.00025 2.05868 R6 2.66466 -0.00060 -0.00091 -0.00095 -0.00183 2.66283 R7 2.83951 -0.00021 0.00116 -0.00158 -0.00038 2.83913 R8 2.65369 -0.00011 0.00037 0.00015 0.00051 2.65420 R9 2.80282 -0.00036 0.00099 -0.00029 0.00068 2.80350 R10 2.63932 -0.00034 -0.00024 -0.00084 -0.00109 2.63823 R11 2.05671 -0.00002 -0.00026 0.00008 -0.00018 2.05653 R12 2.05820 0.00005 -0.00061 0.00036 -0.00025 2.05795 R13 2.10188 0.00010 0.00021 0.00056 0.00078 2.10266 R14 2.08922 0.00000 -0.00074 0.00043 -0.00031 2.08892 R15 3.47962 -0.00003 -0.00079 0.00027 -0.00055 3.47907 R16 3.17861 -0.00028 -0.00267 -0.00142 -0.00409 3.17452 R17 2.76593 0.00053 0.00041 0.00068 0.00109 2.76702 R18 2.09144 0.00010 -0.00087 0.00060 -0.00027 2.09117 R19 2.09672 -0.00022 0.00017 -0.00043 -0.00026 2.09646 R20 2.70552 0.00023 -0.00062 0.00045 -0.00015 2.70536 A1 2.09302 0.00001 0.00003 -0.00001 0.00003 2.09305 A2 2.09388 0.00005 0.00021 0.00032 0.00052 2.09440 A3 2.09627 -0.00006 -0.00024 -0.00031 -0.00055 2.09573 A4 2.09815 -0.00009 -0.00009 -0.00014 -0.00020 2.09795 A5 2.09057 0.00008 0.00001 0.00027 0.00027 2.09083 A6 2.09446 0.00002 0.00008 -0.00014 -0.00006 2.09440 A7 2.09465 0.00005 -0.00023 0.00032 0.00010 2.09475 A8 2.11156 -0.00016 -0.00228 -0.00120 -0.00350 2.10806 A9 2.07624 0.00011 0.00247 0.00093 0.00342 2.07966 A10 2.08317 0.00012 0.00035 -0.00022 0.00017 2.08334 A11 2.09492 0.00005 0.00057 0.00207 0.00262 2.09753 A12 2.10472 -0.00017 -0.00097 -0.00187 -0.00283 2.10189 A13 2.09884 -0.00009 -0.00017 0.00001 -0.00015 2.09868 A14 2.09490 0.00000 -0.00012 -0.00026 -0.00039 2.09451 A15 2.08942 0.00009 0.00030 0.00026 0.00055 2.08997 A16 2.09828 0.00001 -0.00007 0.00009 0.00003 2.09830 A17 2.09380 -0.00005 -0.00020 -0.00034 -0.00055 2.09325 A18 2.09111 0.00004 0.00028 0.00025 0.00052 2.09163 A19 1.92373 -0.00019 -0.00326 -0.00123 -0.00448 1.91925 A20 1.96703 -0.00001 -0.00134 -0.00024 -0.00154 1.96549 A21 1.96658 0.00013 0.00175 0.00312 0.00477 1.97135 A22 1.82300 0.00017 0.00067 0.00149 0.00213 1.82513 A23 1.89858 0.00003 0.00207 -0.00135 0.00076 1.89934 A24 1.87823 -0.00013 0.00018 -0.00199 -0.00174 1.87648 A25 1.77471 -0.00017 0.00108 -0.00026 0.00067 1.77537 A26 1.80584 -0.00016 -0.00201 -0.00067 -0.00266 1.80317 A27 1.90952 0.00021 0.00160 0.00144 0.00308 1.91260 A28 1.96476 -0.00002 -0.00011 0.00022 0.00012 1.96487 A29 1.97622 0.00005 -0.00307 0.00084 -0.00226 1.97396 A30 1.90615 -0.00015 -0.00018 -0.00143 -0.00158 1.90457 A31 1.90148 0.00002 0.00159 0.00065 0.00224 1.90372 A32 1.91407 0.00008 -0.00048 0.00085 0.00036 1.91443 A33 1.79309 0.00004 0.00248 -0.00124 0.00124 1.79433 A34 2.09127 0.00004 0.00103 -0.00020 0.00074 2.09201 D1 0.01367 0.00000 0.00131 -0.00031 0.00100 0.01467 D2 -3.12590 -0.00001 0.00101 -0.00026 0.00074 -3.12516 D3 -3.13429 0.00001 0.00178 0.00030 0.00208 -3.13221 D4 0.00933 0.00001 0.00149 0.00034 0.00182 0.01115 D5 -0.01367 0.00003 -0.00182 0.00082 -0.00099 -0.01466 D6 3.12912 0.00003 -0.00275 0.00173 -0.00101 3.12811 D7 3.13430 0.00002 -0.00230 0.00022 -0.00208 3.13222 D8 -0.00610 0.00002 -0.00322 0.00112 -0.00210 -0.00820 D9 0.00394 -0.00005 0.00113 -0.00134 -0.00022 0.00372 D10 -3.09601 -0.00008 0.00212 -0.00294 -0.00084 -3.09684 D11 -3.13969 -0.00005 0.00143 -0.00138 0.00004 -3.13965 D12 0.04355 -0.00007 0.00242 -0.00298 -0.00057 0.04298 D13 -0.02141 0.00008 -0.00302 0.00246 -0.00056 -0.02197 D14 3.09079 0.00010 -0.00384 0.00160 -0.00222 3.08857 D15 3.07938 0.00009 -0.00408 0.00397 -0.00012 3.07926 D16 -0.09161 0.00012 -0.00490 0.00312 -0.00178 -0.09339 D17 -1.90211 -0.00002 0.00669 0.00275 0.00945 -1.89266 D18 0.26435 0.00003 0.00629 0.00447 0.01077 0.27512 D19 2.25064 0.00001 0.00746 0.00254 0.01003 2.26068 D20 1.28070 -0.00004 0.00772 0.00118 0.00892 1.28962 D21 -2.83603 0.00000 0.00732 0.00290 0.01024 -2.82579 D22 -0.84973 -0.00002 0.00849 0.00097 0.00950 -0.84023 D23 0.02146 -0.00005 0.00253 -0.00195 0.00057 0.02203 D24 -3.12898 -0.00004 0.00344 -0.00216 0.00128 -3.12770 D25 -3.09057 -0.00008 0.00331 -0.00116 0.00214 -3.08843 D26 0.04218 -0.00007 0.00422 -0.00137 0.00285 0.04503 D27 -1.36210 -0.00005 -0.00695 -0.01055 -0.01749 -1.37959 D28 2.89206 -0.00013 -0.00480 -0.01147 -0.01631 2.87574 D29 0.76229 -0.00005 -0.00540 -0.01102 -0.01644 0.74584 D30 1.74973 -0.00002 -0.00777 -0.01138 -0.01911 1.73062 D31 -0.27930 -0.00011 -0.00561 -0.01230 -0.01793 -0.29724 D32 -2.40907 -0.00003 -0.00622 -0.01185 -0.01807 -2.42714 D33 -0.00402 0.00000 -0.00011 0.00031 0.00020 -0.00381 D34 3.13639 0.00000 0.00081 -0.00059 0.00022 3.13661 D35 -3.13679 -0.00001 -0.00101 0.00052 -0.00050 -3.13729 D36 0.00361 -0.00001 -0.00009 -0.00038 -0.00048 0.00313 D37 -0.49626 0.00014 0.01132 0.01499 0.02628 -0.46998 D38 -2.47686 0.00002 0.00986 0.01374 0.02360 -2.45326 D39 1.64231 0.00001 0.00979 0.01455 0.02432 1.66663 D40 -0.33829 -0.00011 0.00833 0.01330 0.02164 -0.31665 D41 -2.67542 0.00016 0.01167 0.01463 0.02629 -2.64912 D42 1.62717 0.00004 0.01021 0.01339 0.02362 1.65079 D43 -0.39124 -0.00015 -0.01020 -0.01351 -0.02367 -0.41491 D44 1.51055 -0.00033 -0.01141 -0.01388 -0.02530 1.48526 D45 1.06795 0.00006 0.00095 0.00673 0.00770 1.07565 D46 -1.09271 0.00013 0.00150 0.00685 0.00836 -1.08435 D47 -3.11276 0.00006 -0.00139 0.00637 0.00501 -3.10774 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.075296 0.001800 NO RMS Displacement 0.012380 0.001200 NO Predicted change in Energy=-1.795531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238775 -0.337371 0.260664 2 6 0 -0.843155 -0.333192 0.208973 3 6 0 -0.148948 0.867588 0.016794 4 6 0 -0.857919 2.077566 -0.120691 5 6 0 -2.262010 2.060528 -0.089530 6 6 0 -2.946619 0.859060 0.102470 7 1 0 -2.774601 -1.271199 0.418907 8 1 0 -0.294639 -1.268211 0.317045 9 1 0 -2.820292 2.987181 -0.207703 10 1 0 -4.035277 0.854132 0.130163 11 6 0 -0.124878 3.360143 -0.256967 12 1 0 0.229129 3.703251 0.740533 13 1 0 -0.769115 4.181327 -0.621027 14 16 0 1.319697 3.244243 -1.392403 15 6 0 1.349004 0.879832 -0.098099 16 1 0 1.839904 1.315970 0.792608 17 1 0 1.778739 -0.124051 -0.293824 18 8 0 1.723821 1.618626 -1.265669 19 8 0 2.338927 4.056805 -0.725373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396583 0.000000 3 C 2.424618 1.400261 0.000000 4 C 2.807866 2.433239 1.409109 0.000000 5 C 2.423446 2.798598 2.428877 1.404541 0.000000 6 C 1.399113 2.420201 2.798996 2.428421 1.396093 7 H 1.088203 2.157408 3.410301 3.896032 3.409055 8 H 2.156225 1.089408 2.161715 3.420982 3.887976 9 H 3.407371 3.886846 3.417477 2.164689 1.088269 10 H 2.159659 3.406698 3.888005 3.413989 2.155952 11 C 4.290467 3.791273 2.507659 1.483551 2.506864 12 H 4.758933 4.210134 2.950885 2.136874 3.097309 13 H 4.832795 4.590781 3.431077 2.164262 2.647454 14 S 5.312561 4.476648 3.129096 2.778560 3.990900 15 C 3.805581 2.524140 1.502401 2.511092 3.799149 16 H 4.433071 3.202994 2.181391 2.948286 4.261248 17 H 4.061204 2.677849 2.189933 3.439339 4.598018 18 O 4.675230 3.545918 2.390823 2.861290 4.179166 19 O 6.421557 5.501884 4.112352 3.808261 5.055497 6 7 8 9 10 6 C 0.000000 7 H 2.160492 0.000000 8 H 3.406512 2.482055 0.000000 9 H 2.154313 4.304477 4.976208 0.000000 10 H 1.089021 2.487912 4.304839 2.477951 0.000000 11 C 3.787721 5.378397 4.666901 2.721540 4.660598 12 H 4.310675 5.819878 5.016882 3.272747 5.164803 13 H 4.037626 5.901988 5.550006 2.409179 4.722534 14 S 5.111281 6.358720 5.088273 4.313827 6.058595 15 C 4.300353 4.679566 2.736420 4.672896 5.389178 16 H 4.857557 5.303466 3.385325 5.050841 5.930419 17 H 4.842785 4.749404 2.445640 5.553221 5.910954 18 O 4.925622 5.605772 3.861734 4.862221 5.974948 19 O 6.232808 7.472962 6.031426 5.294300 7.184673 11 12 13 14 15 11 C 0.000000 12 H 1.112678 0.000000 13 H 1.105406 1.754678 0.000000 14 S 1.841045 2.439148 2.415840 0.000000 15 C 2.889551 3.151050 3.957240 2.695648 0.000000 16 H 3.023345 2.880350 4.124998 2.960257 1.106598 17 H 3.970481 4.256691 5.013472 3.572533 1.109397 18 O 2.732773 3.256472 3.632868 1.679883 1.431616 19 O 2.602898 2.593286 3.112286 1.464246 3.386233 16 17 18 19 16 H 0.000000 17 H 1.804920 0.000000 18 O 2.083645 1.996102 0.000000 19 O 3.172611 4.240236 2.571962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168338 0.445902 -0.101000 2 6 0 2.065316 1.280250 0.093038 3 6 0 0.783715 0.733122 0.230438 4 6 0 0.604020 -0.663485 0.177651 5 6 0 1.716136 -1.493292 -0.039951 6 6 0 2.990608 -0.939850 -0.175967 7 1 0 4.163980 0.874100 -0.198622 8 1 0 2.204107 2.359938 0.135718 9 1 0 1.587362 -2.572484 -0.095546 10 1 0 3.848947 -1.589741 -0.339860 11 6 0 -0.741676 -1.250843 0.389865 12 1 0 -0.975805 -1.281170 1.477209 13 1 0 -0.801682 -2.305092 0.062939 14 16 0 -2.074438 -0.324558 -0.479151 15 6 0 -0.418976 1.620623 0.382379 16 1 0 -0.839328 1.595056 1.405711 17 1 0 -0.220925 2.674505 0.098002 18 8 0 -1.419404 1.220232 -0.560147 19 8 0 -3.178163 -0.339825 0.482916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242083 0.6889749 0.5673471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0646922571 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000231 -0.000218 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789380844124E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175162 0.000000523 0.000073991 2 6 -0.000206673 -0.000082116 0.000009921 3 6 -0.000136380 0.000135275 -0.000106347 4 6 0.000492926 0.000081267 0.000069748 5 6 -0.000199139 -0.000069896 0.000050516 6 6 0.000083051 0.000183107 -0.000083208 7 1 -0.000103835 -0.000111353 -0.000055550 8 1 0.000052984 -0.000024396 -0.000056311 9 1 -0.000005143 0.000050544 0.000070192 10 1 -0.000129935 -0.000017472 0.000055805 11 6 -0.000383931 -0.000346308 0.000068525 12 1 0.000133306 0.000025391 -0.000047363 13 1 -0.000039895 0.000015349 -0.000224827 14 16 0.000120915 0.000110130 0.000076082 15 6 -0.000122553 -0.000274868 0.000395816 16 1 0.000055226 0.000056362 0.000135197 17 1 0.000197376 0.000250153 0.000043902 18 8 -0.000144488 -0.000097027 -0.000618584 19 8 0.000161024 0.000115331 0.000142495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618584 RMS 0.000176155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389762 RMS 0.000097273 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.49D-05 DEPred=-1.80D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 2.1992D+00 2.6060D-01 Trust test= 1.39D+00 RLast= 8.69D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.01004 0.01278 0.01536 0.02007 Eigenvalues --- 0.02019 0.02023 0.02054 0.02078 0.02095 Eigenvalues --- 0.02291 0.04061 0.06185 0.06477 0.06942 Eigenvalues --- 0.06999 0.10291 0.11443 0.11923 0.12488 Eigenvalues --- 0.15057 0.15986 0.16000 0.16014 0.16035 Eigenvalues --- 0.19671 0.21739 0.22000 0.22259 0.23933 Eigenvalues --- 0.24680 0.25884 0.27314 0.33904 0.35775 Eigenvalues --- 0.36869 0.37225 0.37230 0.37230 0.37244 Eigenvalues --- 0.37287 0.37557 0.38039 0.40404 0.41669 Eigenvalues --- 0.43824 0.44386 0.45484 0.46831 0.55243 Eigenvalues --- 0.87000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.03981426D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14805 -1.23878 -0.08341 0.19896 -0.02482 Iteration 1 RMS(Cart)= 0.01399255 RMS(Int)= 0.00013251 Iteration 2 RMS(Cart)= 0.00016143 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63916 0.00000 -0.00125 0.00052 -0.00073 2.63843 R2 2.64394 0.00012 0.00048 0.00051 0.00100 2.64494 R3 2.05641 0.00014 0.00021 0.00015 0.00036 2.05677 R4 2.64611 0.00017 0.00077 0.00091 0.00167 2.64778 R5 2.05868 0.00004 -0.00011 0.00011 0.00000 2.05868 R6 2.66283 -0.00012 -0.00122 -0.00005 -0.00127 2.66156 R7 2.83913 0.00017 -0.00083 0.00193 0.00113 2.84025 R8 2.65420 0.00019 0.00076 0.00070 0.00145 2.65565 R9 2.80350 -0.00025 0.00149 -0.00103 0.00044 2.80394 R10 2.63823 -0.00007 -0.00085 0.00001 -0.00084 2.63739 R11 2.05653 0.00004 -0.00001 0.00004 0.00003 2.05656 R12 2.05795 0.00013 0.00015 0.00013 0.00028 2.05823 R13 2.10266 0.00001 0.00075 -0.00011 0.00064 2.10329 R14 2.08892 0.00011 0.00018 -0.00003 0.00015 2.08907 R15 3.47907 0.00003 0.00026 0.00033 0.00056 3.47963 R16 3.17452 0.00005 -0.00236 -0.00065 -0.00302 3.17150 R17 2.76702 0.00024 0.00109 0.00012 0.00121 2.76824 R18 2.09117 0.00016 0.00036 -0.00003 0.00033 2.09150 R19 2.09646 -0.00016 -0.00082 0.00013 -0.00069 2.09576 R20 2.70536 0.00039 0.00028 0.00096 0.00126 2.70662 A1 2.09305 -0.00001 0.00013 -0.00020 -0.00007 2.09298 A2 2.09440 0.00004 0.00050 0.00034 0.00084 2.09524 A3 2.09573 -0.00004 -0.00062 -0.00015 -0.00077 2.09495 A4 2.09795 0.00001 -0.00029 0.00032 0.00002 2.09797 A5 2.09083 0.00004 0.00037 0.00014 0.00051 2.09134 A6 2.09440 -0.00005 -0.00007 -0.00046 -0.00053 2.09387 A7 2.09475 -0.00002 0.00037 -0.00028 0.00008 2.09483 A8 2.10806 0.00012 -0.00239 0.00044 -0.00193 2.10613 A9 2.07966 -0.00010 0.00206 -0.00017 0.00186 2.08152 A10 2.08334 0.00002 -0.00010 -0.00007 -0.00016 2.08317 A11 2.09753 0.00008 0.00238 0.00135 0.00367 2.10120 A12 2.10189 -0.00010 -0.00229 -0.00128 -0.00352 2.09838 A13 2.09868 0.00001 -0.00020 0.00044 0.00023 2.09891 A14 2.09451 -0.00002 -0.00025 -0.00034 -0.00059 2.09392 A15 2.08997 0.00001 0.00045 -0.00010 0.00036 2.09032 A16 2.09830 -0.00001 0.00016 -0.00017 -0.00002 2.09829 A17 2.09325 -0.00002 -0.00065 -0.00001 -0.00066 2.09260 A18 2.09163 0.00003 0.00049 0.00018 0.00067 2.09230 A19 1.91925 0.00002 -0.00317 0.00062 -0.00250 1.91675 A20 1.96549 0.00000 -0.00052 -0.00166 -0.00213 1.96336 A21 1.97135 0.00016 0.00405 0.00244 0.00635 1.97770 A22 1.82513 0.00010 0.00247 0.00035 0.00282 1.82795 A23 1.89934 -0.00017 -0.00031 -0.00119 -0.00147 1.89787 A24 1.87648 -0.00012 -0.00264 -0.00077 -0.00337 1.87311 A25 1.77537 -0.00005 0.00017 0.00064 0.00063 1.77601 A26 1.80317 0.00001 -0.00174 -0.00029 -0.00199 1.80118 A27 1.91260 0.00006 0.00270 -0.00035 0.00239 1.91499 A28 1.96487 -0.00002 0.00040 -0.00057 -0.00018 1.96469 A29 1.97396 0.00023 -0.00032 0.00181 0.00151 1.97547 A30 1.90457 0.00002 -0.00239 0.00005 -0.00234 1.90223 A31 1.90372 -0.00010 0.00138 -0.00097 0.00041 1.90413 A32 1.91443 0.00004 0.00085 -0.00060 0.00024 1.91467 A33 1.79433 -0.00018 0.00008 0.00030 0.00038 1.79471 A34 2.09201 -0.00013 -0.00038 -0.00164 -0.00211 2.08989 D1 0.01467 -0.00002 0.00038 -0.00057 -0.00018 0.01448 D2 -3.12516 -0.00001 0.00020 0.00036 0.00057 -3.12459 D3 -3.13221 -0.00003 0.00156 -0.00209 -0.00053 -3.13274 D4 0.01115 -0.00001 0.00138 -0.00116 0.00021 0.01137 D5 -0.01466 0.00004 0.00081 0.00124 0.00204 -0.01262 D6 3.12811 0.00004 0.00187 -0.00032 0.00154 3.12964 D7 3.13222 0.00005 -0.00037 0.00276 0.00239 3.13460 D8 -0.00820 0.00005 0.00069 0.00120 0.00189 -0.00632 D9 0.00372 -0.00004 -0.00249 -0.00068 -0.00317 0.00055 D10 -3.09684 -0.00006 -0.00356 -0.00012 -0.00366 -3.10051 D11 -3.13965 -0.00005 -0.00231 -0.00160 -0.00392 3.13962 D12 0.04298 -0.00007 -0.00338 -0.00104 -0.00441 0.03857 D13 -0.02197 0.00007 0.00339 0.00125 0.00464 -0.01733 D14 3.08857 0.00007 0.00275 0.00141 0.00417 3.09274 D15 3.07926 0.00010 0.00431 0.00071 0.00504 3.08430 D16 -0.09339 0.00010 0.00367 0.00088 0.00457 -0.08882 D17 -1.89266 -0.00002 0.00313 -0.00053 0.00260 -1.89005 D18 0.27512 0.00001 0.00506 -0.00086 0.00420 0.27933 D19 2.26068 -0.00006 0.00349 0.00057 0.00408 2.26476 D20 1.28962 -0.00004 0.00212 0.00003 0.00215 1.29177 D21 -2.82579 -0.00001 0.00405 -0.00030 0.00375 -2.82204 D22 -0.84023 -0.00009 0.00248 0.00113 0.00363 -0.83661 D23 0.02203 -0.00005 -0.00222 -0.00058 -0.00280 0.01923 D24 -3.12770 -0.00006 -0.00237 -0.00048 -0.00284 -3.13054 D25 -3.08843 -0.00005 -0.00166 -0.00079 -0.00246 -3.09089 D26 0.04503 -0.00006 -0.00181 -0.00069 -0.00251 0.04252 D27 -1.37959 0.00005 -0.01645 -0.00753 -0.02399 -1.40358 D28 2.87574 -0.00008 -0.01723 -0.00736 -0.02459 2.85115 D29 0.74584 -0.00004 -0.01637 -0.00693 -0.02331 0.72254 D30 1.73062 0.00005 -0.01706 -0.00735 -0.02440 1.70622 D31 -0.29724 -0.00008 -0.01783 -0.00717 -0.02500 -0.32224 D32 -2.42714 -0.00004 -0.01697 -0.00674 -0.02372 -2.45085 D33 -0.00381 0.00000 0.00013 -0.00066 -0.00053 -0.00434 D34 3.13661 0.00000 -0.00092 0.00090 -0.00003 3.13658 D35 -3.13729 0.00001 0.00028 -0.00076 -0.00048 -3.13777 D36 0.00313 0.00000 -0.00078 0.00080 0.00002 0.00315 D37 -0.46998 0.00009 0.02243 0.00998 0.03241 -0.43757 D38 -2.45326 0.00004 0.02003 0.01022 0.03027 -2.42299 D39 1.66663 0.00011 0.02090 0.01156 0.03244 1.69907 D40 -0.31665 0.00005 0.01850 0.01181 0.03029 -0.28635 D41 -2.64912 0.00007 0.02230 0.01101 0.03332 -2.61580 D42 1.65079 0.00002 0.01990 0.01125 0.03118 1.68197 D43 -0.41491 -0.00007 -0.02045 -0.00899 -0.02943 -0.44434 D44 1.48526 -0.00006 -0.02138 -0.00915 -0.03055 1.45471 D45 1.07565 0.00006 0.00955 0.00409 0.01361 1.08926 D46 -1.08435 0.00006 0.01009 0.00515 0.01523 -1.06912 D47 -3.10774 0.00024 0.00812 0.00637 0.01447 -3.09327 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.082445 0.001800 NO RMS Displacement 0.013985 0.001200 NO Predicted change in Energy=-1.212029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237615 -0.337158 0.264805 2 6 0 -0.842629 -0.333402 0.206841 3 6 0 -0.148430 0.868053 0.012410 4 6 0 -0.857313 2.077347 -0.124643 5 6 0 -2.261973 2.060808 -0.085287 6 6 0 -2.945938 0.860176 0.110947 7 1 0 -2.773947 -1.270725 0.424183 8 1 0 -0.293495 -1.268511 0.310903 9 1 0 -2.820065 2.987970 -0.200486 10 1 0 -4.034562 0.855167 0.145077 11 6 0 -0.129134 3.362096 -0.268817 12 1 0 0.206942 3.719611 0.730202 13 1 0 -0.773969 4.172651 -0.655202 14 16 0 1.334786 3.249310 -1.380011 15 6 0 1.350003 0.877540 -0.104253 16 1 0 1.842685 1.311511 0.786747 17 1 0 1.778821 -0.125637 -0.303501 18 8 0 1.721924 1.619907 -1.271299 19 8 0 2.346903 4.045514 -0.681745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396196 0.000000 3 C 2.425064 1.401146 0.000000 4 C 2.808334 2.433476 1.408435 0.000000 5 C 2.423510 2.798592 2.428843 1.405309 0.000000 6 C 1.399644 2.420276 2.799255 2.428861 1.395648 7 H 1.088393 2.157731 3.411344 3.896701 3.408928 8 H 2.156188 1.089406 2.162186 3.420870 3.887960 9 H 3.407671 3.886860 3.417164 2.165036 1.088286 10 H 2.159859 3.406604 3.888418 3.414877 2.156087 11 C 4.291262 3.793683 2.509923 1.483783 2.505202 12 H 4.759184 4.219291 2.961908 2.135517 3.084185 13 H 4.829809 4.588283 3.428903 2.163039 2.645532 14 S 5.322614 4.482751 3.131956 2.784734 4.003189 15 C 3.805614 2.524043 1.502997 2.512408 3.800902 16 H 4.431635 3.202021 2.181924 2.950784 4.262641 17 H 4.061955 2.678734 2.191236 3.440106 4.599584 18 O 4.676289 3.546442 2.389858 2.859464 4.180007 19 O 6.412611 5.489772 4.099365 3.801453 5.053371 6 7 8 9 10 6 C 0.000000 7 H 2.160656 0.000000 8 H 3.406867 2.483039 0.000000 9 H 2.154145 4.304511 4.976214 0.000000 10 H 1.089170 2.487261 4.305008 2.478561 0.000000 11 C 3.786583 5.379435 4.669648 2.717673 4.659224 12 H 4.301221 5.820894 5.030667 3.250269 5.151483 13 H 4.034467 5.898756 5.547112 2.407643 4.719917 14 S 5.124014 6.369264 5.091286 4.326935 6.073526 15 C 4.301363 4.679877 2.734771 4.674681 5.390381 16 H 4.857090 5.302140 3.383225 5.052364 5.929758 17 H 4.844269 4.750626 2.445025 5.554719 5.912582 18 O 4.927143 5.607431 3.861119 4.862911 5.977298 19 O 6.228074 7.463818 6.016304 5.295995 7.182273 11 12 13 14 15 11 C 0.000000 12 H 1.113015 0.000000 13 H 1.105488 1.756922 0.000000 14 S 1.841341 2.438486 2.413453 0.000000 15 C 2.896196 3.174944 3.958858 2.693155 0.000000 16 H 3.034335 2.911666 4.136691 2.950909 1.106773 17 H 3.975648 4.280803 5.011557 3.570196 1.109030 18 O 2.732510 3.272603 3.622921 1.678286 1.432283 19 O 2.601601 2.584422 3.123573 1.464888 3.370960 16 17 18 19 16 H 0.000000 17 H 1.805024 0.000000 18 O 2.084525 1.996696 0.000000 19 O 3.144118 4.226616 2.573274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169112 0.451059 -0.091613 2 6 0 2.063222 1.282436 0.095948 3 6 0 0.781385 0.731807 0.225994 4 6 0 0.604936 -0.664345 0.168406 5 6 0 1.721328 -1.491815 -0.041011 6 6 0 2.995123 -0.935660 -0.167386 7 1 0 4.164707 0.880994 -0.184068 8 1 0 2.198445 2.362568 0.138788 9 1 0 1.595036 -2.571269 -0.097533 10 1 0 3.856696 -1.583102 -0.324877 11 6 0 -0.739536 -1.259842 0.366877 12 1 0 -0.970474 -1.316461 1.454197 13 1 0 -0.795360 -2.305590 0.012762 14 16 0 -2.082861 -0.323430 -0.475232 15 6 0 -0.422613 1.618949 0.375547 16 1 0 -0.845742 1.591986 1.397889 17 1 0 -0.226345 2.672933 0.091743 18 8 0 -1.419406 1.215210 -0.570409 19 8 0 -3.166708 -0.334300 0.510189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244678 0.6885209 0.5670656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0589187658 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000464 -0.000233 -0.000476 Ang= -0.08 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) = -0.789593139751E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064556 0.000093260 0.000023623 2 6 -0.000068673 0.000303456 -0.000056233 3 6 0.000145711 -0.000450877 -0.000021421 4 6 0.000274599 0.000210275 -0.000035461 5 6 0.000010777 -0.000151609 0.000017746 6 6 0.000104413 -0.000009947 -0.000061857 7 1 -0.000002097 -0.000035241 -0.000039345 8 1 0.000034006 0.000006739 0.000010071 9 1 -0.000012506 0.000021622 0.000041360 10 1 -0.000044131 0.000015275 0.000047474 11 6 -0.000245307 -0.000367913 0.000153579 12 1 0.000118008 0.000098694 -0.000165582 13 1 -0.000070205 0.000086994 -0.000066673 14 16 0.000004768 0.000449061 0.000255555 15 6 -0.000600730 0.000091650 0.000168718 16 1 0.000020389 -0.000011756 0.000061667 17 1 0.000121040 0.000161403 0.000042730 18 8 0.000134635 -0.000351675 -0.000319997 19 8 0.000010745 -0.000159410 -0.000055953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600730 RMS 0.000176713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323737 RMS 0.000083748 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.12D-05 DEPred=-1.21D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.1992D+00 3.3365D-01 Trust test= 1.75D+00 RLast= 1.11D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00777 0.01261 0.01521 0.01991 Eigenvalues --- 0.02016 0.02026 0.02045 0.02079 0.02088 Eigenvalues --- 0.02255 0.04045 0.06233 0.06472 0.06974 Eigenvalues --- 0.07258 0.10199 0.11355 0.11795 0.12270 Eigenvalues --- 0.15716 0.15974 0.16002 0.16016 0.16065 Eigenvalues --- 0.19787 0.21921 0.22000 0.22471 0.23958 Eigenvalues --- 0.24661 0.25987 0.27492 0.33773 0.35879 Eigenvalues --- 0.36845 0.37181 0.37229 0.37230 0.37233 Eigenvalues --- 0.37263 0.37403 0.37952 0.40430 0.41922 Eigenvalues --- 0.43692 0.44488 0.45715 0.46866 0.56328 Eigenvalues --- 0.87529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.77758083D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38864 -0.19894 -0.35482 0.12277 0.04234 Iteration 1 RMS(Cart)= 0.00728143 RMS(Int)= 0.00003535 Iteration 2 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63843 -0.00011 -0.00043 -0.00023 -0.00066 2.63776 R2 2.64494 -0.00010 0.00028 -0.00016 0.00011 2.64506 R3 2.05677 0.00003 0.00033 -0.00014 0.00018 2.05695 R4 2.64778 -0.00028 0.00038 -0.00050 -0.00012 2.64766 R5 2.05868 0.00001 0.00003 0.00000 0.00004 2.05871 R6 2.66156 0.00000 -0.00053 0.00006 -0.00045 2.66110 R7 2.84025 -0.00032 -0.00009 -0.00144 -0.00152 2.83873 R8 2.65565 -0.00001 0.00027 0.00038 0.00065 2.65630 R9 2.80394 -0.00019 -0.00041 0.00049 0.00008 2.80402 R10 2.63739 -0.00009 -0.00045 -0.00008 -0.00053 2.63686 R11 2.05656 0.00002 0.00003 0.00005 0.00009 2.05665 R12 2.05823 0.00005 0.00028 -0.00006 0.00022 2.05846 R13 2.10329 -0.00008 0.00016 -0.00009 0.00007 2.10336 R14 2.08907 0.00013 0.00017 0.00032 0.00049 2.08956 R15 3.47963 -0.00005 0.00060 -0.00003 0.00057 3.48020 R16 3.17150 0.00020 -0.00031 -0.00003 -0.00035 3.17115 R17 2.76824 -0.00011 0.00050 -0.00016 0.00034 2.76858 R18 2.09150 0.00005 0.00042 -0.00009 0.00032 2.09182 R19 2.09576 -0.00011 -0.00059 -0.00004 -0.00062 2.09514 R20 2.70662 0.00013 0.00077 0.00012 0.00088 2.70751 A1 2.09298 -0.00001 0.00001 -0.00013 -0.00013 2.09285 A2 2.09524 -0.00001 0.00034 -0.00006 0.00028 2.09552 A3 2.09495 0.00002 -0.00035 0.00020 -0.00015 2.09480 A4 2.09797 0.00007 -0.00013 0.00030 0.00018 2.09815 A5 2.09134 0.00000 0.00033 0.00002 0.00035 2.09170 A6 2.09387 -0.00007 -0.00020 -0.00032 -0.00053 2.09334 A7 2.09483 0.00002 0.00016 0.00019 0.00034 2.09516 A8 2.10613 0.00008 -0.00020 0.00008 -0.00014 2.10599 A9 2.08152 -0.00010 0.00005 -0.00024 -0.00015 2.08137 A10 2.08317 -0.00008 -0.00005 -0.00058 -0.00062 2.08255 A11 2.10120 0.00010 0.00140 0.00083 0.00224 2.10345 A12 2.09838 -0.00002 -0.00135 -0.00025 -0.00161 2.09677 A13 2.09891 0.00003 0.00000 0.00033 0.00033 2.09925 A14 2.09392 -0.00001 -0.00021 -0.00011 -0.00032 2.09360 A15 2.09032 -0.00002 0.00021 -0.00022 -0.00002 2.09031 A16 2.09829 -0.00003 0.00007 -0.00012 -0.00005 2.09824 A17 2.09260 0.00002 -0.00029 0.00010 -0.00019 2.09240 A18 2.09230 0.00000 0.00023 0.00002 0.00024 2.09255 A19 1.91675 0.00011 -0.00055 0.00112 0.00057 1.91732 A20 1.96336 0.00004 -0.00077 -0.00019 -0.00094 1.96242 A21 1.97770 0.00002 0.00223 0.00071 0.00293 1.98063 A22 1.82795 -0.00001 0.00157 -0.00059 0.00099 1.82894 A23 1.89787 -0.00015 -0.00078 -0.00135 -0.00212 1.89575 A24 1.87311 -0.00002 -0.00179 0.00013 -0.00167 1.87144 A25 1.77601 -0.00001 -0.00015 0.00027 0.00012 1.77612 A26 1.80118 0.00009 -0.00060 0.00037 -0.00024 1.80094 A27 1.91499 -0.00005 0.00071 -0.00103 -0.00031 1.91469 A28 1.96469 -0.00003 -0.00011 -0.00013 -0.00025 1.96444 A29 1.97547 0.00010 0.00160 0.00011 0.00170 1.97718 A30 1.90223 0.00012 -0.00164 0.00055 -0.00106 1.90117 A31 1.90413 -0.00007 -0.00026 -0.00046 -0.00071 1.90341 A32 1.91467 0.00004 0.00041 0.00003 0.00043 1.91510 A33 1.79471 -0.00017 -0.00001 -0.00009 -0.00010 1.79460 A34 2.08989 -0.00019 -0.00160 -0.00124 -0.00284 2.08705 D1 0.01448 -0.00002 -0.00052 -0.00018 -0.00070 0.01378 D2 -3.12459 -0.00002 -0.00006 -0.00094 -0.00101 -3.12560 D3 -3.13274 -0.00002 -0.00071 0.00001 -0.00070 -3.13344 D4 0.01137 -0.00002 -0.00026 -0.00075 -0.00101 0.01036 D5 -0.01262 0.00001 0.00196 -0.00029 0.00167 -0.01094 D6 3.12964 0.00004 0.00196 0.00060 0.00256 3.13220 D7 3.13460 0.00001 0.00215 -0.00048 0.00167 3.13628 D8 -0.00632 0.00003 0.00215 0.00041 0.00256 -0.00376 D9 0.00055 0.00000 -0.00263 0.00087 -0.00176 -0.00121 D10 -3.10051 -0.00003 -0.00311 0.00005 -0.00306 -3.10357 D11 3.13962 0.00001 -0.00308 0.00162 -0.00146 3.13817 D12 0.03857 -0.00003 -0.00356 0.00081 -0.00276 0.03581 D13 -0.01733 0.00002 0.00431 -0.00106 0.00325 -0.01408 D14 3.09274 -0.00001 0.00467 -0.00088 0.00381 3.09655 D15 3.08430 0.00006 0.00478 -0.00026 0.00453 3.08883 D16 -0.08882 0.00003 0.00514 -0.00007 0.00509 -0.08373 D17 -1.89005 0.00002 -0.00299 0.00169 -0.00130 -1.89135 D18 0.27933 -0.00002 -0.00216 0.00106 -0.00110 0.27823 D19 2.26476 -0.00010 -0.00228 0.00134 -0.00093 2.26383 D20 1.29177 -0.00002 -0.00347 0.00087 -0.00260 1.28917 D21 -2.82204 -0.00005 -0.00264 0.00024 -0.00240 -2.82444 D22 -0.83661 -0.00014 -0.00276 0.00053 -0.00223 -0.83883 D23 0.01923 -0.00003 -0.00288 0.00060 -0.00229 0.01694 D24 -3.13054 -0.00004 -0.00302 0.00017 -0.00285 -3.13340 D25 -3.09089 0.00000 -0.00330 0.00039 -0.00291 -3.09380 D26 0.04252 -0.00001 -0.00345 -0.00003 -0.00348 0.03904 D27 -1.40358 0.00010 -0.00953 -0.00314 -0.01267 -1.41624 D28 2.85115 0.00002 -0.01069 -0.00301 -0.01368 2.83746 D29 0.72254 0.00000 -0.00941 -0.00357 -0.01296 0.70958 D30 1.70622 0.00007 -0.00913 -0.00296 -0.01209 1.69413 D31 -0.32224 -0.00002 -0.01029 -0.00283 -0.01311 -0.33535 D32 -2.45085 -0.00004 -0.00901 -0.00339 -0.01238 -2.46323 D33 -0.00434 0.00001 -0.00024 0.00008 -0.00017 -0.00451 D34 3.13658 -0.00001 -0.00024 -0.00081 -0.00105 3.13553 D35 -3.13777 0.00002 -0.00010 0.00050 0.00040 -3.13737 D36 0.00315 0.00000 -0.00009 -0.00039 -0.00049 0.00267 D37 -0.43757 0.00007 0.01091 0.00587 0.01680 -0.42077 D38 -2.42299 0.00009 0.01040 0.00676 0.01717 -2.40582 D39 1.69907 0.00011 0.01115 0.00681 0.01796 1.71703 D40 -0.28635 0.00014 0.01063 0.00770 0.01833 -0.26802 D41 -2.61580 0.00002 0.01170 0.00554 0.01726 -2.59854 D42 1.68197 0.00005 0.01119 0.00643 0.01763 1.69960 D43 -0.44434 0.00003 -0.01017 -0.00505 -0.01520 -0.45954 D44 1.45471 0.00011 -0.01066 -0.00487 -0.01552 1.43919 D45 1.08926 0.00008 0.00657 0.00289 0.00948 1.09874 D46 -1.06912 0.00001 0.00753 0.00267 0.01021 -1.05891 D47 -3.09327 0.00016 0.00766 0.00323 0.01090 -3.08237 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.039397 0.001800 NO RMS Displacement 0.007278 0.001200 NO Predicted change in Energy=-4.977188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236921 -0.337401 0.265129 2 6 0 -0.842420 -0.333646 0.204029 3 6 0 -0.148400 0.867866 0.009790 4 6 0 -0.856859 2.077262 -0.126083 5 6 0 -2.261714 2.060801 -0.081713 6 6 0 -2.945357 0.860463 0.115431 7 1 0 -2.773288 -1.271197 0.423714 8 1 0 -0.292760 -1.268727 0.305735 9 1 0 -2.819833 2.988444 -0.193286 10 1 0 -4.033937 0.855752 0.154419 11 6 0 -0.131247 3.362962 -0.275056 12 1 0 0.197333 3.729471 0.723236 13 1 0 -0.776366 4.168024 -0.673020 14 16 0 1.342014 3.251009 -1.374428 15 6 0 1.349278 0.877405 -0.106205 16 1 0 1.841361 1.312783 0.784652 17 1 0 1.779916 -0.124907 -0.304048 18 8 0 1.720245 1.619145 -1.274528 19 8 0 2.351946 4.036717 -0.660898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395844 0.000000 3 C 2.424828 1.401080 0.000000 4 C 2.808598 2.433447 1.408196 0.000000 5 C 2.423281 2.798110 2.428490 1.405651 0.000000 6 C 1.399704 2.419936 2.798961 2.429146 1.395365 7 H 1.088491 2.157664 3.411299 3.897070 3.408721 8 H 2.156103 1.089425 2.161817 3.420573 3.887499 9 H 3.407518 3.886426 3.416818 2.165187 1.088332 10 H 2.159893 3.406304 3.888246 3.415346 2.156079 11 C 4.291661 3.794760 2.511361 1.483823 2.504375 12 H 4.761818 4.226060 2.969397 2.135991 3.078849 13 H 4.828272 4.586787 3.428062 2.162615 2.645050 14 S 5.326689 4.484755 3.133171 2.787668 4.009309 15 C 3.804533 2.523179 1.502194 2.511394 3.800038 16 H 4.430057 3.201646 2.181172 2.948604 4.259735 17 H 4.062524 2.679246 2.191459 3.440030 4.600165 18 O 4.675231 3.544965 2.388666 2.858368 4.180175 19 O 6.406882 5.481984 4.091841 3.797620 5.052282 6 7 8 9 10 6 C 0.000000 7 H 2.160699 0.000000 8 H 3.406749 2.483333 0.000000 9 H 2.153918 4.304347 4.975804 0.000000 10 H 1.089288 2.487100 4.304963 2.478573 0.000000 11 C 3.786053 5.379971 4.670754 2.715777 4.658491 12 H 4.298503 5.824173 5.039492 3.239201 5.146402 13 H 4.033130 5.897088 5.545277 2.407761 4.718852 14 S 5.129906 6.373333 5.091507 4.334167 6.080746 15 C 4.300384 4.678980 2.733471 4.673923 5.389564 16 H 4.854392 5.301152 3.383493 5.048855 5.926651 17 H 4.845113 4.751345 2.444615 5.555440 5.913777 18 O 4.927009 5.606241 3.858656 4.863782 5.977898 19 O 6.225166 7.457771 6.006378 5.297625 7.180722 11 12 13 14 15 11 C 0.000000 12 H 1.113050 0.000000 13 H 1.105748 1.757825 0.000000 14 S 1.841643 2.437091 2.412555 0.000000 15 C 2.898010 3.185786 3.958259 2.691178 0.000000 16 H 3.036017 2.923523 4.138805 2.944095 1.106944 17 H 3.977262 4.291400 5.009987 3.568512 1.108702 18 O 2.732739 3.280823 3.618240 1.678100 1.432751 19 O 2.601743 2.579260 3.131090 1.465068 3.360697 16 17 18 19 16 H 0.000000 17 H 1.804438 0.000000 18 O 2.085366 1.996775 0.000000 19 O 3.125721 4.215884 2.572984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168778 0.454335 -0.088316 2 6 0 2.061291 1.283654 0.096301 3 6 0 0.780097 0.731098 0.223770 4 6 0 0.605277 -0.664945 0.164462 5 6 0 1.724221 -1.490720 -0.040272 6 6 0 2.997309 -0.932821 -0.162918 7 1 0 4.163948 0.885777 -0.179451 8 1 0 2.194184 2.364091 0.139235 9 1 0 1.599894 -2.570517 -0.095473 10 1 0 3.860802 -1.579011 -0.315781 11 6 0 -0.738416 -1.264851 0.355068 12 1 0 -0.970186 -1.335580 1.441420 13 1 0 -0.791888 -2.306047 -0.013348 14 16 0 -2.086751 -0.323165 -0.473707 15 6 0 -0.424434 1.616037 0.374018 16 1 0 -0.849231 1.585083 1.395739 17 1 0 -0.230644 2.671239 0.094351 18 8 0 -1.418711 1.212860 -0.575528 19 8 0 -3.160489 -0.329748 0.523022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253528 0.6884669 0.5671303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0856431095 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 -0.000098 -0.000273 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) = -0.789658716942E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150841 -0.000018062 0.000015018 2 6 0.000035278 0.000109251 -0.000005001 3 6 -0.000033295 -0.000276589 0.000047713 4 6 -0.000018716 0.000312665 -0.000082508 5 6 0.000133251 0.000005723 -0.000012819 6 6 -0.000039418 -0.000066686 0.000023295 7 1 0.000025504 0.000000537 -0.000020959 8 1 0.000013342 -0.000024465 0.000018779 9 1 -0.000007852 0.000003269 -0.000001084 10 1 0.000007440 0.000020155 -0.000005113 11 6 -0.000074054 -0.000215491 0.000084384 12 1 0.000015209 0.000049978 -0.000112283 13 1 -0.000052931 0.000020556 0.000033353 14 16 -0.000072528 0.000366521 0.000194926 15 6 -0.000089181 0.000185468 -0.000020246 16 1 0.000049654 -0.000014119 0.000014701 17 1 0.000093705 0.000001550 0.000017575 18 8 0.000197741 -0.000289955 -0.000109399 19 8 -0.000032307 -0.000170305 -0.000080334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366521 RMS 0.000113267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200002 RMS 0.000056189 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.56D-06 DEPred=-4.98D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 2.1992D+00 1.8576D-01 Trust test= 1.32D+00 RLast= 6.19D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00698 0.01273 0.01523 0.01969 Eigenvalues --- 0.02014 0.02033 0.02046 0.02078 0.02086 Eigenvalues --- 0.02225 0.04073 0.06299 0.06405 0.06981 Eigenvalues --- 0.07164 0.09892 0.10981 0.11598 0.12212 Eigenvalues --- 0.15222 0.15992 0.16001 0.16005 0.16026 Eigenvalues --- 0.19665 0.21725 0.22003 0.22345 0.23936 Eigenvalues --- 0.24661 0.25870 0.28621 0.33508 0.35063 Eigenvalues --- 0.36909 0.37213 0.37230 0.37230 0.37247 Eigenvalues --- 0.37342 0.37538 0.38064 0.40521 0.42151 Eigenvalues --- 0.44127 0.44873 0.45931 0.46675 0.57417 Eigenvalues --- 0.87696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.76379801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16908 -0.04363 -0.34060 0.20759 0.00757 Iteration 1 RMS(Cart)= 0.00160075 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63776 0.00011 0.00007 0.00006 0.00013 2.63789 R2 2.64506 -0.00002 0.00001 -0.00005 -0.00004 2.64502 R3 2.05695 -0.00002 0.00012 -0.00014 -0.00002 2.05693 R4 2.64766 -0.00002 -0.00004 -0.00004 -0.00008 2.64758 R5 2.05871 0.00003 0.00006 0.00002 0.00009 2.05880 R6 2.66110 0.00016 0.00016 0.00013 0.00030 2.66140 R7 2.83873 0.00015 -0.00006 0.00026 0.00020 2.83894 R8 2.65630 -0.00007 0.00016 -0.00024 -0.00008 2.65622 R9 2.80402 -0.00017 -0.00013 -0.00031 -0.00043 2.80358 R10 2.63686 0.00006 0.00004 0.00002 0.00005 2.63691 R11 2.05665 0.00001 0.00006 -0.00003 0.00003 2.05668 R12 2.05846 -0.00001 0.00013 -0.00012 0.00001 2.05847 R13 2.10336 -0.00008 -0.00009 -0.00015 -0.00023 2.10313 R14 2.08956 0.00003 0.00017 0.00001 0.00018 2.08974 R15 3.48020 -0.00003 0.00030 -0.00014 0.00016 3.48037 R16 3.17115 0.00020 0.00049 0.00028 0.00077 3.17192 R17 2.76858 -0.00015 -0.00003 -0.00009 -0.00013 2.76845 R18 2.09182 0.00003 0.00017 0.00000 0.00017 2.09199 R19 2.09514 0.00003 -0.00014 0.00007 -0.00007 2.09508 R20 2.70751 0.00001 0.00035 -0.00009 0.00025 2.70776 A1 2.09285 -0.00003 -0.00004 -0.00009 -0.00013 2.09272 A2 2.09552 -0.00001 0.00004 -0.00009 -0.00005 2.09547 A3 2.09480 0.00003 0.00000 0.00018 0.00018 2.09498 A4 2.09815 0.00004 0.00007 0.00009 0.00017 2.09832 A5 2.09170 -0.00002 0.00007 -0.00010 -0.00003 2.09166 A6 2.09334 -0.00002 -0.00014 0.00001 -0.00013 2.09321 A7 2.09516 -0.00004 0.00005 -0.00006 -0.00002 2.09515 A8 2.10599 0.00011 0.00053 0.00006 0.00057 2.10656 A9 2.08137 -0.00007 -0.00057 0.00000 -0.00055 2.08083 A10 2.08255 -0.00002 -0.00016 -0.00005 -0.00022 2.08234 A11 2.10345 0.00003 0.00026 0.00025 0.00053 2.10398 A12 2.09677 -0.00002 -0.00009 -0.00020 -0.00031 2.09646 A13 2.09925 0.00005 0.00012 0.00013 0.00025 2.09949 A14 2.09360 -0.00002 -0.00004 -0.00007 -0.00011 2.09349 A15 2.09031 -0.00003 -0.00008 -0.00006 -0.00014 2.09017 A16 2.09824 -0.00001 -0.00002 -0.00002 -0.00004 2.09820 A17 2.09240 0.00002 0.00001 0.00011 0.00012 2.09252 A18 2.09255 -0.00002 0.00001 -0.00009 -0.00009 2.09246 A19 1.91732 0.00005 0.00079 0.00004 0.00081 1.91813 A20 1.96242 -0.00002 -0.00009 -0.00036 -0.00046 1.96196 A21 1.98063 0.00002 0.00023 0.00021 0.00049 1.98113 A22 1.82894 -0.00003 0.00006 -0.00026 -0.00019 1.82875 A23 1.89575 -0.00006 -0.00072 -0.00003 -0.00076 1.89499 A24 1.87144 0.00003 -0.00033 0.00037 0.00002 1.87145 A25 1.77612 0.00008 -0.00006 0.00030 0.00031 1.77643 A26 1.80094 0.00008 0.00031 0.00014 0.00043 1.80138 A27 1.91469 -0.00009 -0.00045 -0.00074 -0.00120 1.91349 A28 1.96444 0.00001 -0.00010 0.00022 0.00013 1.96458 A29 1.97718 0.00006 0.00101 -0.00017 0.00083 1.97801 A30 1.90117 0.00005 -0.00014 0.00006 -0.00007 1.90110 A31 1.90341 -0.00005 -0.00058 -0.00025 -0.00083 1.90258 A32 1.91510 0.00000 0.00003 0.00000 0.00003 1.91512 A33 1.79460 -0.00008 -0.00025 0.00014 -0.00012 1.79448 A34 2.08705 -0.00016 -0.00093 -0.00079 -0.00168 2.08537 D1 0.01378 -0.00001 -0.00038 -0.00017 -0.00056 0.01323 D2 -3.12560 0.00000 -0.00027 -0.00021 -0.00049 -3.12608 D3 -3.13344 -0.00002 -0.00067 -0.00010 -0.00077 -3.13422 D4 0.01036 -0.00001 -0.00056 -0.00014 -0.00070 0.00966 D5 -0.01094 0.00000 0.00079 -0.00019 0.00060 -0.01035 D6 3.13220 0.00000 0.00088 -0.00029 0.00059 3.13279 D7 3.13628 0.00000 0.00108 -0.00026 0.00082 3.13709 D8 -0.00376 0.00001 0.00117 -0.00036 0.00081 -0.00295 D9 -0.00121 0.00002 -0.00068 0.00057 -0.00010 -0.00131 D10 -3.10357 0.00001 -0.00083 0.00065 -0.00019 -3.10375 D11 3.13817 0.00001 -0.00078 0.00061 -0.00017 3.13800 D12 0.03581 0.00000 -0.00094 0.00069 -0.00026 0.03555 D13 -0.01408 -0.00001 0.00132 -0.00060 0.00071 -0.01337 D14 3.09655 -0.00004 0.00173 -0.00087 0.00086 3.09740 D15 3.08883 0.00000 0.00150 -0.00068 0.00082 3.08965 D16 -0.08373 -0.00003 0.00191 -0.00095 0.00096 -0.08277 D17 -1.89135 -0.00001 -0.00209 0.00078 -0.00130 -1.89266 D18 0.27823 -0.00002 -0.00214 0.00048 -0.00166 0.27657 D19 2.26383 -0.00005 -0.00196 0.00059 -0.00138 2.26245 D20 1.28917 -0.00002 -0.00226 0.00086 -0.00140 1.28777 D21 -2.82444 -0.00003 -0.00231 0.00056 -0.00175 -2.82619 D22 -0.83883 -0.00006 -0.00214 0.00067 -0.00148 -0.84031 D23 0.01694 0.00000 -0.00091 0.00024 -0.00067 0.01627 D24 -3.13340 0.00000 -0.00117 0.00051 -0.00066 -3.13406 D25 -3.09380 0.00003 -0.00133 0.00050 -0.00083 -3.09463 D26 0.03904 0.00002 -0.00159 0.00076 -0.00082 0.03822 D27 -1.41624 0.00004 -0.00126 -0.00099 -0.00225 -1.41849 D28 2.83746 0.00005 -0.00180 -0.00047 -0.00225 2.83521 D29 0.70958 0.00001 -0.00146 -0.00085 -0.00229 0.70728 D30 1.69413 0.00001 -0.00085 -0.00125 -0.00211 1.69203 D31 -0.33535 0.00002 -0.00138 -0.00074 -0.00211 -0.33745 D32 -2.46323 -0.00002 -0.00105 -0.00111 -0.00215 -2.46538 D33 -0.00451 0.00001 -0.00014 0.00016 0.00002 -0.00449 D34 3.13553 0.00000 -0.00023 0.00025 0.00003 3.13556 D35 -3.13737 0.00001 0.00012 -0.00011 0.00001 -3.13736 D36 0.00267 0.00001 0.00003 -0.00001 0.00002 0.00268 D37 -0.42077 0.00001 0.00102 0.00232 0.00335 -0.41742 D38 -2.40582 0.00006 0.00142 0.00297 0.00439 -2.40143 D39 1.71703 0.00004 0.00167 0.00249 0.00417 1.72120 D40 -0.26802 0.00009 0.00207 0.00314 0.00521 -0.26281 D41 -2.59854 0.00000 0.00122 0.00236 0.00359 -2.59495 D42 1.69960 0.00004 0.00163 0.00301 0.00463 1.70422 D43 -0.45954 -0.00001 -0.00096 -0.00246 -0.00342 -0.46297 D44 1.43919 0.00008 -0.00080 -0.00242 -0.00321 1.43598 D45 1.09874 0.00001 0.00163 0.00117 0.00281 1.10155 D46 -1.05891 -0.00004 0.00182 0.00086 0.00268 -1.05623 D47 -3.08237 0.00006 0.00260 0.00108 0.00368 -3.07869 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007287 0.001800 NO RMS Displacement 0.001601 0.001200 NO Predicted change in Energy=-1.006067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237122 -0.337554 0.264906 2 6 0 -0.842564 -0.333766 0.203547 3 6 0 -0.148409 0.867650 0.009490 4 6 0 -0.856810 2.077295 -0.126114 5 6 0 -2.261591 2.060808 -0.080733 6 6 0 -2.945403 0.860511 0.116282 7 1 0 -2.773427 -1.271517 0.422638 8 1 0 -0.292886 -1.268931 0.304864 9 1 0 -2.819698 2.988580 -0.191452 10 1 0 -4.033964 0.856132 0.155981 11 6 0 -0.131859 3.362996 -0.276003 12 1 0 0.195780 3.731708 0.721651 13 1 0 -0.777439 4.166914 -0.675798 14 16 0 1.342928 3.251248 -1.373494 15 6 0 1.349363 0.877863 -0.106613 16 1 0 1.841435 1.314505 0.783741 17 1 0 1.781387 -0.124096 -0.303016 18 8 0 1.719798 1.618506 -1.275966 19 8 0 2.353473 4.033376 -0.657041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395912 0.000000 3 C 2.424969 1.401039 0.000000 4 C 2.808852 2.433535 1.408353 0.000000 5 C 2.423263 2.797934 2.428436 1.405611 0.000000 6 C 1.399682 2.419885 2.799041 2.429308 1.395394 7 H 1.088480 2.157686 3.411370 3.897318 3.408775 8 H 2.156181 1.089471 2.161736 3.420669 3.887370 9 H 3.407465 3.886266 3.416798 2.165096 1.088349 10 H 2.159951 3.406340 3.888332 3.415424 2.156057 11 C 4.291711 3.794880 2.511679 1.483593 2.503913 12 H 4.763037 4.227844 2.971273 2.136290 3.078051 13 H 4.827611 4.586241 3.427891 2.162166 2.644332 14 S 5.327346 4.485060 3.133412 2.788005 4.010104 15 C 3.805015 2.523646 1.502300 2.511218 3.799870 16 H 4.430927 3.202698 2.181427 2.947916 4.259003 17 H 4.064051 2.680613 2.192107 3.440566 4.600965 18 O 4.675219 3.544858 2.388803 2.858593 4.180391 19 O 6.405355 5.479707 4.089682 3.796584 5.051927 6 7 8 9 10 6 C 0.000000 7 H 2.160781 0.000000 8 H 3.406749 2.483337 0.000000 9 H 2.153875 4.304378 4.975692 0.000000 10 H 1.089293 2.487358 4.305081 2.478403 0.000000 11 C 3.785808 5.380027 4.670984 2.715109 4.658047 12 H 4.298520 5.825621 5.041716 3.237145 5.145838 13 H 4.032338 5.896359 5.544809 2.407049 4.717847 14 S 5.130773 6.373842 5.091640 4.335167 6.081680 15 C 4.300581 4.679459 2.734048 4.673692 5.389771 16 H 4.854423 5.302344 3.385083 5.047742 5.926593 17 H 4.846421 4.752838 2.445971 5.556184 5.915220 18 O 4.927170 5.605939 3.858395 4.864186 5.978081 19 O 6.224402 7.456051 6.003577 5.298120 7.180197 11 12 13 14 15 11 C 0.000000 12 H 1.112928 0.000000 13 H 1.105845 1.757675 0.000000 14 S 1.841730 2.436477 2.412712 0.000000 15 C 2.898033 3.187665 3.957918 2.690351 0.000000 16 H 3.035336 2.924877 4.138236 2.941624 1.107033 17 H 3.977568 4.293171 5.009923 3.568070 1.108666 18 O 2.733460 3.283097 3.618118 1.678509 1.432885 19 O 2.602205 2.578262 3.133815 1.465002 3.356854 16 17 18 19 16 H 0.000000 17 H 1.803946 0.000000 18 O 2.085570 1.996769 0.000000 19 O 3.119343 4.211555 2.572199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168720 0.455365 -0.088028 2 6 0 2.060719 1.284139 0.096466 3 6 0 0.779725 0.731149 0.223614 4 6 0 0.605383 -0.665099 0.163994 5 6 0 1.724916 -1.490224 -0.039859 6 6 0 2.997871 -0.931873 -0.162147 7 1 0 4.163573 0.887415 -0.179614 8 1 0 2.193088 2.364682 0.139494 9 1 0 1.601177 -2.570124 -0.094687 10 1 0 3.861632 -1.577869 -0.314350 11 6 0 -0.737797 -1.266075 0.353057 12 1 0 -0.970451 -1.339702 1.438902 13 1 0 -0.790163 -2.306545 -0.017852 14 16 0 -2.087221 -0.323814 -0.473484 15 6 0 -0.425700 1.615028 0.373997 16 1 0 -0.851539 1.582433 1.395329 17 1 0 -0.233244 2.671013 0.096513 18 8 0 -1.418799 1.212365 -0.577199 19 8 0 -3.158895 -0.327958 0.525380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253626 0.6884897 0.5671861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0896484861 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000009 -0.000119 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789672520077E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105465 0.000017141 -0.000000903 2 6 0.000082076 0.000091852 -0.000013258 3 6 0.000030542 -0.000143554 0.000023378 4 6 -0.000050422 0.000078128 -0.000027660 5 6 0.000084674 0.000019114 -0.000017299 6 6 -0.000025005 -0.000084173 0.000024614 7 1 0.000021454 0.000009266 -0.000000929 8 1 -0.000000067 -0.000010155 0.000014360 9 1 -0.000014009 -0.000000141 -0.000006894 10 1 0.000012733 0.000011237 -0.000009579 11 6 0.000052042 -0.000050064 -0.000006117 12 1 -0.000008717 0.000021206 -0.000020137 13 1 -0.000017356 0.000014891 0.000023418 14 16 -0.000085186 0.000211521 0.000072553 15 6 -0.000052870 0.000122551 -0.000046570 16 1 0.000006888 -0.000007994 -0.000003739 17 1 0.000014113 -0.000032721 0.000006765 18 8 0.000067133 -0.000183994 0.000015534 19 8 -0.000012558 -0.000084108 -0.000027535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211521 RMS 0.000060470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130956 RMS 0.000026412 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.38D-06 DEPred=-1.01D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 2.1992D+00 4.4638D-02 Trust test= 1.37D+00 RLast= 1.49D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00784 0.01308 0.01532 0.01917 Eigenvalues --- 0.02011 0.02032 0.02044 0.02059 0.02088 Eigenvalues --- 0.02149 0.04034 0.05779 0.06337 0.06546 Eigenvalues --- 0.06997 0.10202 0.11089 0.11506 0.12210 Eigenvalues --- 0.13816 0.15990 0.16002 0.16014 0.16024 Eigenvalues --- 0.19291 0.21793 0.22004 0.22185 0.23781 Eigenvalues --- 0.24683 0.25336 0.29880 0.32868 0.34778 Eigenvalues --- 0.36864 0.37227 0.37229 0.37230 0.37249 Eigenvalues --- 0.37315 0.37590 0.38475 0.40405 0.43033 Eigenvalues --- 0.43764 0.44262 0.46253 0.46895 0.57818 Eigenvalues --- 0.86945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.72605771D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72778 -0.72431 -0.17586 0.30270 -0.13032 Iteration 1 RMS(Cart)= 0.00084751 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63789 0.00006 0.00005 0.00019 0.00024 2.63813 R2 2.64502 -0.00005 -0.00013 -0.00004 -0.00017 2.64485 R3 2.05693 -0.00002 -0.00010 0.00002 -0.00008 2.05685 R4 2.64758 -0.00007 -0.00022 -0.00005 -0.00027 2.64731 R5 2.05880 0.00001 0.00003 0.00003 0.00006 2.05886 R6 2.66140 0.00006 0.00020 0.00004 0.00024 2.66164 R7 2.83894 -0.00002 -0.00010 -0.00007 -0.00017 2.83877 R8 2.65622 -0.00004 -0.00024 0.00011 -0.00013 2.65609 R9 2.80358 -0.00002 -0.00030 0.00020 -0.00010 2.80348 R10 2.63691 0.00005 0.00004 0.00015 0.00020 2.63711 R11 2.05668 0.00001 -0.00001 0.00005 0.00004 2.05672 R12 2.05847 -0.00001 -0.00007 0.00002 -0.00005 2.05842 R13 2.10313 -0.00001 -0.00018 0.00008 -0.00009 2.10304 R14 2.08974 0.00001 0.00007 0.00003 0.00010 2.08984 R15 3.48037 -0.00005 -0.00005 -0.00019 -0.00024 3.48013 R16 3.17192 0.00013 0.00055 0.00025 0.00080 3.17272 R17 2.76845 -0.00007 -0.00016 0.00002 -0.00014 2.76831 R18 2.09199 0.00000 0.00003 0.00000 0.00003 2.09202 R19 2.09508 0.00003 0.00003 0.00009 0.00012 2.09520 R20 2.70776 -0.00005 -0.00005 -0.00004 -0.00009 2.70767 A1 2.09272 -0.00001 -0.00008 0.00000 -0.00008 2.09264 A2 2.09547 -0.00001 -0.00011 -0.00001 -0.00013 2.09534 A3 2.09498 0.00002 0.00019 0.00002 0.00021 2.09519 A4 2.09832 0.00002 0.00009 0.00004 0.00013 2.09845 A5 2.09166 -0.00002 -0.00008 -0.00005 -0.00013 2.09153 A6 2.09321 0.00000 -0.00002 0.00001 0.00000 2.09320 A7 2.09515 -0.00001 -0.00001 0.00000 -0.00001 2.09513 A8 2.10656 0.00001 0.00029 -0.00002 0.00027 2.10683 A9 2.08083 0.00000 -0.00028 0.00001 -0.00026 2.08056 A10 2.08234 -0.00001 -0.00011 -0.00002 -0.00013 2.08221 A11 2.10398 0.00000 0.00011 -0.00005 0.00005 2.10404 A12 2.09646 0.00001 0.00000 0.00006 0.00007 2.09652 A13 2.09949 0.00002 0.00012 0.00002 0.00015 2.09964 A14 2.09349 0.00000 -0.00003 0.00009 0.00005 2.09355 A15 2.09017 -0.00002 -0.00009 -0.00011 -0.00020 2.08997 A16 2.09820 -0.00001 -0.00002 -0.00004 -0.00006 2.09814 A17 2.09252 0.00002 0.00013 0.00005 0.00018 2.09270 A18 2.09246 -0.00001 -0.00011 -0.00001 -0.00012 2.09234 A19 1.91813 0.00000 0.00044 -0.00008 0.00036 1.91850 A20 1.96196 0.00001 -0.00017 0.00005 -0.00012 1.96184 A21 1.98113 -0.00001 -0.00010 0.00010 -0.00001 1.98112 A22 1.82875 -0.00002 -0.00034 -0.00005 -0.00040 1.82835 A23 1.89499 0.00000 -0.00021 0.00009 -0.00011 1.89487 A24 1.87145 0.00001 0.00036 -0.00012 0.00024 1.87170 A25 1.77643 0.00003 0.00020 -0.00012 0.00008 1.77651 A26 1.80138 0.00004 0.00031 0.00002 0.00034 1.80171 A27 1.91349 -0.00005 -0.00088 -0.00027 -0.00115 1.91234 A28 1.96458 0.00001 0.00014 0.00000 0.00014 1.96472 A29 1.97801 -0.00001 0.00006 -0.00004 0.00002 1.97803 A30 1.90110 0.00002 0.00014 -0.00009 0.00006 1.90116 A31 1.90258 -0.00001 -0.00039 0.00001 -0.00038 1.90221 A32 1.91512 0.00000 0.00003 0.00001 0.00004 1.91517 A33 1.79448 -0.00001 0.00001 0.00011 0.00012 1.79460 A34 2.08537 -0.00006 -0.00077 -0.00018 -0.00095 2.08442 D1 0.01323 0.00000 -0.00025 0.00018 -0.00007 0.01316 D2 -3.12608 0.00000 -0.00036 0.00023 -0.00012 -3.12621 D3 -3.13422 0.00000 -0.00020 -0.00005 -0.00025 -3.13447 D4 0.00966 0.00000 -0.00031 0.00000 -0.00031 0.00935 D5 -0.01035 -0.00001 -0.00004 -0.00016 -0.00020 -0.01055 D6 3.13279 0.00000 0.00004 -0.00033 -0.00029 3.13251 D7 3.13709 0.00000 -0.00008 0.00006 -0.00002 3.13707 D8 -0.00295 0.00000 0.00000 -0.00010 -0.00010 -0.00305 D9 -0.00131 0.00001 0.00044 0.00004 0.00048 -0.00083 D10 -3.10375 0.00001 0.00038 0.00036 0.00074 -3.10302 D11 3.13800 0.00001 0.00055 -0.00001 0.00054 3.13853 D12 0.03555 0.00001 0.00049 0.00031 0.00080 0.03635 D13 -0.01337 -0.00002 -0.00034 -0.00028 -0.00062 -0.01399 D14 3.09740 -0.00003 -0.00037 -0.00041 -0.00079 3.09661 D15 3.08965 -0.00001 -0.00027 -0.00059 -0.00086 3.08879 D16 -0.08277 -0.00003 -0.00030 -0.00073 -0.00103 -0.08379 D17 -1.89266 0.00000 -0.00017 0.00006 -0.00011 -1.89277 D18 0.27657 -0.00001 -0.00053 0.00004 -0.00049 0.27608 D19 2.26245 -0.00002 -0.00040 0.00010 -0.00030 2.26215 D20 1.28777 0.00000 -0.00024 0.00037 0.00014 1.28791 D21 -2.82619 -0.00001 -0.00060 0.00036 -0.00024 -2.82643 D22 -0.84031 -0.00002 -0.00047 0.00041 -0.00005 -0.84036 D23 0.01627 0.00001 0.00006 0.00029 0.00035 0.01662 D24 -3.13406 0.00000 0.00017 0.00015 0.00031 -3.13375 D25 -3.09463 0.00002 0.00009 0.00043 0.00052 -3.09411 D26 0.03822 0.00002 0.00019 0.00029 0.00048 0.03870 D27 -1.41849 0.00001 0.00017 0.00000 0.00018 -1.41832 D28 2.83521 0.00003 0.00043 0.00009 0.00051 2.83572 D29 0.70728 0.00001 0.00016 0.00013 0.00029 0.70757 D30 1.69203 0.00000 0.00014 -0.00014 0.00000 1.69203 D31 -0.33745 0.00001 0.00039 -0.00005 0.00034 -0.33712 D32 -2.46538 0.00000 0.00013 -0.00001 0.00012 -2.46527 D33 -0.00449 0.00000 0.00013 -0.00007 0.00006 -0.00443 D34 3.13556 0.00000 0.00005 0.00009 0.00014 3.13570 D35 -3.13736 0.00001 0.00003 0.00007 0.00010 -3.13726 D36 0.00268 0.00000 -0.00006 0.00023 0.00018 0.00286 D37 -0.41742 0.00000 0.00033 0.00074 0.00106 -0.41636 D38 -2.40143 0.00004 0.00111 0.00106 0.00217 -2.39926 D39 1.72120 0.00000 0.00067 0.00077 0.00144 1.72264 D40 -0.26281 0.00004 0.00145 0.00110 0.00255 -0.26027 D41 -2.59495 -0.00001 0.00036 0.00069 0.00105 -2.59390 D42 1.70422 0.00003 0.00113 0.00102 0.00215 1.70638 D43 -0.46297 -0.00001 -0.00056 -0.00112 -0.00168 -0.46464 D44 1.43598 0.00002 -0.00042 -0.00124 -0.00166 1.43431 D45 1.10155 0.00001 0.00074 0.00072 0.00145 1.10301 D46 -1.05623 -0.00001 0.00045 0.00076 0.00121 -1.05502 D47 -3.07869 0.00000 0.00087 0.00069 0.00156 -3.07713 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004241 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-2.993550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237122 -0.337519 0.265323 2 6 0 -0.842431 -0.333536 0.204087 3 6 0 -0.148364 0.867680 0.009491 4 6 0 -0.856844 2.077406 -0.126263 5 6 0 -2.261565 2.060688 -0.081186 6 6 0 -2.945436 0.860345 0.116079 7 1 0 -2.773159 -1.271552 0.423258 8 1 0 -0.292712 -1.268648 0.306019 9 1 0 -2.819873 2.988320 -0.192290 10 1 0 -4.033986 0.856050 0.155369 11 6 0 -0.132006 3.363156 -0.275747 12 1 0 0.195538 3.732018 0.721829 13 1 0 -0.777795 4.167130 -0.675234 14 16 0 1.342813 3.251787 -1.373022 15 6 0 1.349252 0.878171 -0.107434 16 1 0 1.841877 1.315126 0.782483 17 1 0 1.781447 -0.123861 -0.303453 18 8 0 1.718948 1.618336 -1.277267 19 8 0 2.354410 4.031132 -0.655170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396040 0.000000 3 C 2.425050 1.400899 0.000000 4 C 2.808980 2.433512 1.408478 0.000000 5 C 2.423234 2.797790 2.428396 1.405544 0.000000 6 C 1.399594 2.419861 2.799112 2.429441 1.395498 7 H 1.088438 2.157690 3.411315 3.897405 3.408815 8 H 2.156244 1.089503 2.161635 3.420700 3.887260 9 H 3.407376 3.886144 3.416839 2.165088 1.088372 10 H 2.159958 3.406393 3.888377 3.415445 2.156059 11 C 4.291767 3.794796 2.511778 1.483539 2.503857 12 H 4.763125 4.227784 2.971552 2.136471 3.078235 13 H 4.827644 4.586216 3.428032 2.162074 2.644157 14 S 5.327590 4.485209 3.133514 2.787842 4.009875 15 C 3.805119 2.523639 1.502210 2.511051 3.799610 16 H 4.431356 3.202832 2.181463 2.947878 4.259110 17 H 4.064240 2.680726 2.192090 3.440574 4.600826 18 O 4.674980 3.544696 2.388740 2.858366 4.179805 19 O 6.404262 5.477995 4.088162 3.795910 5.051666 6 7 8 9 10 6 C 0.000000 7 H 2.160793 0.000000 8 H 3.406705 2.483218 0.000000 9 H 2.153865 4.304369 4.975604 0.000000 10 H 1.089267 2.487597 4.305133 2.478208 0.000000 11 C 3.785892 5.380039 4.670962 2.715161 4.657993 12 H 4.298739 5.825635 5.041621 3.237500 5.145964 13 H 4.032328 5.896391 5.544894 2.406847 4.717620 14 S 5.130837 6.374045 5.091999 4.334916 6.081570 15 C 4.300538 4.679447 2.734195 4.673493 5.389695 16 H 4.854821 5.302688 3.385170 5.047937 5.927039 17 H 4.846451 4.752867 2.446247 5.556094 5.915235 18 O 4.926707 5.605557 3.858528 4.863633 5.977439 19 O 6.223912 7.454759 6.001566 5.298577 7.179813 11 12 13 14 15 11 C 0.000000 12 H 1.112879 0.000000 13 H 1.105897 1.757409 0.000000 14 S 1.841604 2.436239 2.412828 0.000000 15 C 2.897862 3.187973 3.957774 2.689945 0.000000 16 H 3.034879 2.924975 4.137819 2.940395 1.107050 17 H 3.977607 4.293497 5.010045 3.568106 1.108731 18 O 2.733765 3.284024 3.618359 1.678931 1.432838 19 O 2.602386 2.578046 3.135220 1.464929 3.354328 16 17 18 19 16 H 0.000000 17 H 1.803772 0.000000 18 O 2.085573 1.996865 0.000000 19 O 3.115482 4.209033 2.571459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168660 0.455779 -0.087401 2 6 0 2.060331 1.284308 0.097193 3 6 0 0.779465 0.731217 0.223636 4 6 0 0.605316 -0.665172 0.163810 5 6 0 1.725006 -1.489910 -0.040289 6 6 0 2.998021 -0.931358 -0.162219 7 1 0 4.163337 0.888201 -0.178650 8 1 0 2.192619 2.364867 0.140880 9 1 0 1.601578 -2.569845 -0.095594 10 1 0 3.861738 -1.577292 -0.314746 11 6 0 -0.737635 -1.266450 0.353114 12 1 0 -0.970407 -1.340324 1.438867 13 1 0 -0.789609 -2.307078 -0.017562 14 16 0 -2.087316 -0.324643 -0.473243 15 6 0 -0.426338 1.614574 0.373157 16 1 0 -0.852980 1.581951 1.394172 17 1 0 -0.234014 2.670767 0.096116 18 8 0 -1.418550 1.211722 -0.578815 19 8 0 -3.157970 -0.326083 0.526615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254804 0.6885550 0.5672799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0984377859 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000001 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677222754E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024411 0.000026298 -0.000012308 2 6 0.000023635 0.000013087 -0.000000001 3 6 -0.000015311 -0.000024716 0.000003178 4 6 -0.000077363 -0.000000928 0.000009646 5 6 0.000047461 0.000020623 -0.000004197 6 6 0.000009842 -0.000041499 0.000005912 7 1 0.000006436 0.000000432 0.000008317 8 1 -0.000008501 -0.000003127 0.000003644 9 1 -0.000004508 -0.000004960 -0.000004377 10 1 0.000003396 0.000004796 -0.000003274 11 6 0.000040054 0.000013227 -0.000044318 12 1 -0.000009850 -0.000004780 0.000023292 13 1 -0.000001279 0.000002068 0.000005470 14 16 -0.000054153 0.000053471 0.000004610 15 6 0.000044943 0.000029663 -0.000017116 16 1 -0.000000739 -0.000000848 0.000001543 17 1 -0.000002148 -0.000012748 -0.000003115 18 8 -0.000000099 -0.000075535 0.000013875 19 8 0.000022596 0.000005477 0.000009221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077363 RMS 0.000024466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059502 RMS 0.000011442 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.70D-07 DEPred=-2.99D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.53D-03 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00773 0.01090 0.01518 0.01848 Eigenvalues --- 0.01996 0.02019 0.02039 0.02049 0.02088 Eigenvalues --- 0.02099 0.03975 0.05768 0.06326 0.06510 Eigenvalues --- 0.07027 0.10149 0.11259 0.11728 0.12263 Eigenvalues --- 0.12658 0.15962 0.16002 0.16019 0.16040 Eigenvalues --- 0.19368 0.21883 0.21999 0.22449 0.23507 Eigenvalues --- 0.24667 0.24991 0.30357 0.32222 0.34653 Eigenvalues --- 0.36660 0.37126 0.37230 0.37230 0.37249 Eigenvalues --- 0.37257 0.37432 0.38830 0.40182 0.42627 Eigenvalues --- 0.43766 0.44220 0.46445 0.47049 0.58452 Eigenvalues --- 0.87805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.00199747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45909 -0.54944 0.02970 0.09374 -0.03310 Iteration 1 RMS(Cart)= 0.00052020 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00000 0.00012 -0.00007 0.00005 2.63818 R2 2.64485 -0.00003 -0.00005 -0.00008 -0.00012 2.64473 R3 2.05685 0.00000 -0.00003 0.00000 -0.00003 2.05682 R4 2.64731 -0.00002 -0.00005 -0.00005 -0.00010 2.64721 R5 2.05886 0.00000 0.00002 -0.00002 0.00000 2.05886 R6 2.66164 0.00002 0.00007 0.00004 0.00010 2.66174 R7 2.83877 0.00003 0.00003 0.00008 0.00012 2.83888 R8 2.65609 -0.00004 -0.00004 -0.00011 -0.00016 2.65594 R9 2.80348 0.00002 0.00000 0.00006 0.00006 2.80354 R10 2.63711 0.00001 0.00009 -0.00002 0.00007 2.63717 R11 2.05672 0.00000 0.00001 -0.00002 0.00000 2.05672 R12 2.05842 0.00000 -0.00003 0.00000 -0.00003 2.05839 R13 2.10304 0.00002 0.00000 0.00004 0.00004 2.10307 R14 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 R15 3.48013 -0.00002 -0.00014 -0.00004 -0.00018 3.47994 R16 3.17272 0.00006 0.00022 0.00013 0.00035 3.17307 R17 2.76831 0.00002 -0.00003 0.00005 0.00001 2.76833 R18 2.09202 0.00000 -0.00001 0.00001 0.00000 2.09202 R19 2.09520 0.00001 0.00008 -0.00002 0.00006 2.09526 R20 2.70767 -0.00002 -0.00008 -0.00002 -0.00009 2.70758 A1 2.09264 0.00000 -0.00002 0.00002 0.00000 2.09264 A2 2.09534 -0.00001 -0.00004 -0.00004 -0.00008 2.09526 A3 2.09519 0.00000 0.00006 0.00002 0.00008 2.09527 A4 2.09845 0.00000 0.00003 -0.00003 0.00001 2.09845 A5 2.09153 -0.00001 -0.00006 -0.00004 -0.00010 2.09143 A6 2.09320 0.00001 0.00003 0.00007 0.00009 2.09330 A7 2.09513 -0.00001 -0.00002 -0.00001 -0.00003 2.09510 A8 2.10683 0.00000 0.00002 0.00000 0.00002 2.10685 A9 2.08056 0.00001 0.00000 0.00001 0.00001 2.08057 A10 2.08221 0.00001 -0.00001 0.00002 0.00002 2.08222 A11 2.10404 -0.00001 -0.00004 -0.00003 -0.00007 2.10397 A12 2.09652 0.00001 0.00004 0.00001 0.00005 2.09657 A13 2.09964 0.00000 0.00003 -0.00004 0.00000 2.09963 A14 2.09355 0.00001 0.00004 0.00004 0.00008 2.09362 A15 2.08997 0.00000 -0.00007 -0.00001 -0.00007 2.08990 A16 2.09814 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09270 0.00000 0.00006 0.00001 0.00007 2.09277 A18 2.09234 -0.00001 -0.00004 -0.00004 -0.00008 2.09227 A19 1.91850 -0.00002 -0.00002 -0.00017 -0.00019 1.91831 A20 1.96184 0.00000 -0.00003 0.00003 0.00001 1.96185 A21 1.98112 0.00000 -0.00002 0.00003 0.00001 1.98112 A22 1.82835 0.00000 -0.00013 0.00003 -0.00010 1.82825 A23 1.89487 0.00002 0.00010 0.00005 0.00015 1.89502 A24 1.87170 0.00000 0.00010 0.00002 0.00012 1.87182 A25 1.77651 0.00001 0.00002 0.00000 0.00001 1.77652 A26 1.80171 0.00002 0.00006 0.00011 0.00017 1.80189 A27 1.91234 -0.00001 -0.00032 0.00002 -0.00031 1.91203 A28 1.96472 0.00000 0.00006 0.00001 0.00008 1.96480 A29 1.97803 -0.00001 -0.00012 0.00000 -0.00012 1.97790 A30 1.90116 -0.00001 0.00002 -0.00007 -0.00006 1.90110 A31 1.90221 0.00000 -0.00004 0.00001 -0.00003 1.90217 A32 1.91517 0.00000 0.00000 0.00009 0.00009 1.91526 A33 1.79460 0.00000 0.00008 -0.00004 0.00005 1.79465 A34 2.08442 -0.00001 -0.00018 -0.00010 -0.00029 2.08413 D1 0.01316 0.00000 0.00006 0.00001 0.00006 0.01322 D2 -3.12621 0.00000 0.00007 -0.00004 0.00002 -3.12618 D3 -3.13447 0.00000 -0.00002 0.00020 0.00018 -3.13428 D4 0.00935 0.00000 -0.00001 0.00015 0.00014 0.00949 D5 -0.01055 0.00000 -0.00018 -0.00009 -0.00027 -0.01082 D6 3.13251 0.00000 -0.00029 0.00011 -0.00018 3.13232 D7 3.13707 -0.00001 -0.00010 -0.00029 -0.00039 3.13668 D8 -0.00305 0.00000 -0.00021 -0.00009 -0.00030 -0.00335 D9 -0.00083 0.00000 0.00023 0.00009 0.00032 -0.00051 D10 -3.10302 0.00000 0.00042 0.00003 0.00045 -3.10256 D11 3.13853 0.00000 0.00022 0.00014 0.00036 3.13890 D12 0.03635 0.00000 0.00041 0.00008 0.00049 0.03684 D13 -0.01399 -0.00001 -0.00039 -0.00011 -0.00050 -0.01449 D14 3.09661 -0.00001 -0.00053 -0.00012 -0.00065 3.09597 D15 3.08879 -0.00001 -0.00058 -0.00005 -0.00063 3.08816 D16 -0.08379 -0.00001 -0.00072 -0.00006 -0.00077 -0.08457 D17 -1.89277 0.00000 0.00023 0.00009 0.00032 -1.89245 D18 0.27608 0.00000 0.00013 0.00011 0.00024 0.27632 D19 2.26215 0.00000 0.00018 0.00002 0.00020 2.26235 D20 1.28791 0.00000 0.00042 0.00004 0.00045 1.28836 D21 -2.82643 0.00000 0.00032 0.00006 0.00037 -2.82606 D22 -0.84036 0.00000 0.00036 -0.00004 0.00033 -0.84003 D23 0.01662 0.00000 0.00027 0.00003 0.00030 0.01692 D24 -3.13375 0.00000 0.00028 0.00004 0.00032 -3.13342 D25 -3.09411 0.00001 0.00041 0.00003 0.00044 -3.09367 D26 0.03870 0.00001 0.00042 0.00005 0.00047 0.03917 D27 -1.41832 0.00000 0.00026 -0.00001 0.00025 -1.41807 D28 2.83572 0.00001 0.00045 0.00003 0.00049 2.83620 D29 0.70757 0.00000 0.00035 -0.00004 0.00031 0.70788 D30 1.69203 -0.00001 0.00012 -0.00002 0.00010 1.69213 D31 -0.33712 0.00001 0.00031 0.00003 0.00034 -0.33678 D32 -2.46527 0.00000 0.00021 -0.00005 0.00016 -2.46510 D33 -0.00443 0.00000 0.00002 0.00007 0.00009 -0.00434 D34 3.13570 0.00000 0.00012 -0.00012 0.00000 3.13570 D35 -3.13726 0.00000 0.00000 0.00006 0.00006 -3.13720 D36 0.00286 0.00000 0.00011 -0.00014 -0.00003 0.00284 D37 -0.41636 0.00000 0.00024 0.00021 0.00045 -0.41591 D38 -2.39926 0.00001 0.00056 0.00016 0.00072 -2.39854 D39 1.72264 -0.00001 0.00027 0.00005 0.00032 1.72296 D40 -0.26027 0.00000 0.00059 0.00000 0.00059 -0.25967 D41 -2.59390 0.00000 0.00021 0.00013 0.00034 -2.59356 D42 1.70638 0.00000 0.00053 0.00008 0.00061 1.70699 D43 -0.46464 -0.00002 -0.00051 -0.00034 -0.00085 -0.46549 D44 1.43431 0.00000 -0.00054 -0.00021 -0.00075 1.43356 D45 1.10301 0.00001 0.00029 0.00025 0.00054 1.10355 D46 -1.05502 0.00000 0.00020 0.00023 0.00042 -1.05460 D47 -3.07713 0.00000 0.00020 0.00020 0.00040 -3.07673 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-5.532002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1129 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8416 -DE/DX = 0.0 ! ! R16 R(14,18) 1.6789 -DE/DX = 0.0001 ! ! R17 R(14,19) 1.4649 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1087 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4328 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8993 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0543 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2322 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.836 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9317 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0422 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.7124 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.2074 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3018 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5524 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3003 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9513 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7464 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2146 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9029 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8825 -DE/DX = 0.0 ! ! A19 A(4,11,12) 109.9219 -DE/DX = 0.0 ! ! A20 A(4,11,13) 112.405 -DE/DX = 0.0 ! ! A21 A(4,11,14) 113.5095 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.7568 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.5683 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.2402 -DE/DX = 0.0 ! ! A25 A(11,14,18) 101.7866 -DE/DX = 0.0 ! ! A26 A(11,14,19) 103.2305 -DE/DX = 0.0 ! ! A27 A(18,14,19) 109.5688 -DE/DX = 0.0 ! ! A28 A(3,15,16) 112.5702 -DE/DX = 0.0 ! ! A29 A(3,15,17) 113.3326 -DE/DX = 0.0 ! ! A30 A(3,15,18) 108.9282 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.9883 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.7309 -DE/DX = 0.0 ! ! A33 A(17,15,18) 102.8229 -DE/DX = 0.0 ! ! A34 A(14,18,15) 119.4286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.754 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1185 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5918 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.5357 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6046 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4795 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7412 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1748 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0477 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -177.7897 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8248 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 2.0827 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.4229 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 176.9746 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) -4.801 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -108.4477 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 15.8181 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 129.6115 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 73.7916 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -161.9427 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -48.1492 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9525 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5504 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2797 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 2.2174 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -81.2636 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 162.4747 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) 40.5409 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 96.9462 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -19.3154 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -141.2493 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2538 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.6621 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.752 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.164 -DE/DX = 0.0 ! ! D37 D(4,11,14,18) -23.8556 -DE/DX = 0.0 ! ! D38 D(4,11,14,19) -137.4676 -DE/DX = 0.0 ! ! D39 D(12,11,14,18) 98.6999 -DE/DX = 0.0 ! ! D40 D(12,11,14,19) -14.9121 -DE/DX = 0.0 ! ! D41 D(13,11,14,18) -148.6198 -DE/DX = 0.0 ! ! D42 D(13,11,14,19) 97.7682 -DE/DX = 0.0 ! ! D43 D(11,14,18,15) -26.6222 -DE/DX = 0.0 ! ! D44 D(19,14,18,15) 82.1802 -DE/DX = 0.0 ! ! D45 D(3,15,18,14) 63.1976 -DE/DX = 0.0 ! ! D46 D(16,15,18,14) -60.4483 -DE/DX = 0.0 ! ! D47 D(17,15,18,14) -176.3067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237122 -0.337519 0.265323 2 6 0 -0.842431 -0.333536 0.204087 3 6 0 -0.148364 0.867680 0.009491 4 6 0 -0.856844 2.077406 -0.126263 5 6 0 -2.261565 2.060688 -0.081186 6 6 0 -2.945436 0.860345 0.116079 7 1 0 -2.773159 -1.271552 0.423258 8 1 0 -0.292712 -1.268648 0.306019 9 1 0 -2.819873 2.988320 -0.192290 10 1 0 -4.033986 0.856050 0.155369 11 6 0 -0.132006 3.363156 -0.275747 12 1 0 0.195538 3.732018 0.721829 13 1 0 -0.777795 4.167130 -0.675234 14 16 0 1.342813 3.251787 -1.373022 15 6 0 1.349252 0.878171 -0.107434 16 1 0 1.841877 1.315126 0.782483 17 1 0 1.781447 -0.123861 -0.303453 18 8 0 1.718948 1.618336 -1.277267 19 8 0 2.354410 4.031132 -0.655170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396040 0.000000 3 C 2.425050 1.400899 0.000000 4 C 2.808980 2.433512 1.408478 0.000000 5 C 2.423234 2.797790 2.428396 1.405544 0.000000 6 C 1.399594 2.419861 2.799112 2.429441 1.395498 7 H 1.088438 2.157690 3.411315 3.897405 3.408815 8 H 2.156244 1.089503 2.161635 3.420700 3.887260 9 H 3.407376 3.886144 3.416839 2.165088 1.088372 10 H 2.159958 3.406393 3.888377 3.415445 2.156059 11 C 4.291767 3.794796 2.511778 1.483539 2.503857 12 H 4.763125 4.227784 2.971552 2.136471 3.078235 13 H 4.827644 4.586216 3.428032 2.162074 2.644157 14 S 5.327590 4.485209 3.133514 2.787842 4.009875 15 C 3.805119 2.523639 1.502210 2.511051 3.799610 16 H 4.431356 3.202832 2.181463 2.947878 4.259110 17 H 4.064240 2.680726 2.192090 3.440574 4.600826 18 O 4.674980 3.544696 2.388740 2.858366 4.179805 19 O 6.404262 5.477995 4.088162 3.795910 5.051666 6 7 8 9 10 6 C 0.000000 7 H 2.160793 0.000000 8 H 3.406705 2.483218 0.000000 9 H 2.153865 4.304369 4.975604 0.000000 10 H 1.089267 2.487597 4.305133 2.478208 0.000000 11 C 3.785892 5.380039 4.670962 2.715161 4.657993 12 H 4.298739 5.825635 5.041621 3.237500 5.145964 13 H 4.032328 5.896391 5.544894 2.406847 4.717620 14 S 5.130837 6.374045 5.091999 4.334916 6.081570 15 C 4.300538 4.679447 2.734195 4.673493 5.389695 16 H 4.854821 5.302688 3.385170 5.047937 5.927039 17 H 4.846451 4.752867 2.446247 5.556094 5.915235 18 O 4.926707 5.605557 3.858528 4.863633 5.977439 19 O 6.223912 7.454759 6.001566 5.298577 7.179813 11 12 13 14 15 11 C 0.000000 12 H 1.112879 0.000000 13 H 1.105897 1.757409 0.000000 14 S 1.841604 2.436239 2.412828 0.000000 15 C 2.897862 3.187973 3.957774 2.689945 0.000000 16 H 3.034879 2.924975 4.137819 2.940395 1.107050 17 H 3.977607 4.293497 5.010045 3.568106 1.108731 18 O 2.733765 3.284024 3.618359 1.678931 1.432838 19 O 2.602386 2.578046 3.135220 1.464929 3.354328 16 17 18 19 16 H 0.000000 17 H 1.803772 0.000000 18 O 2.085573 1.996865 0.000000 19 O 3.115482 4.209033 2.571459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168660 0.455779 -0.087401 2 6 0 2.060331 1.284308 0.097193 3 6 0 0.779465 0.731217 0.223636 4 6 0 0.605316 -0.665172 0.163810 5 6 0 1.725006 -1.489910 -0.040289 6 6 0 2.998021 -0.931358 -0.162219 7 1 0 4.163337 0.888201 -0.178650 8 1 0 2.192619 2.364867 0.140880 9 1 0 1.601578 -2.569845 -0.095594 10 1 0 3.861738 -1.577292 -0.314746 11 6 0 -0.737635 -1.266450 0.353114 12 1 0 -0.970407 -1.340324 1.438867 13 1 0 -0.789609 -2.307078 -0.017562 14 16 0 -2.087316 -0.324643 -0.473243 15 6 0 -0.426338 1.614574 0.373157 16 1 0 -0.852980 1.581951 1.394172 17 1 0 -0.234014 2.670767 0.096116 18 8 0 -1.418550 1.211722 -0.578815 19 8 0 -3.157970 -0.326083 0.526615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254804 0.6885550 0.5672799 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07102 -1.00380 -0.98290 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52806 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39932 -0.36566 -0.35815 -0.32690 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11189 0.12387 0.13385 0.15744 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20773 Alpha virt. eigenvalues -- 0.20976 0.21369 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22965 0.23366 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849137 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611910 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.811369 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779664 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.020701 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861607 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845425 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558811 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703583 Mulliken charges: 1 1 C -0.166755 2 C -0.125038 3 C -0.100531 4 C 0.095726 5 C -0.207559 6 C -0.111143 7 H 0.150863 8 H 0.148902 9 H 0.153591 10 H 0.145877 11 C -0.611910 12 H 0.209137 13 H 0.188631 14 S 1.220336 15 C -0.020701 16 H 0.138393 17 H 0.154575 18 O -0.558811 19 O -0.703583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015892 2 C 0.023865 3 C -0.100531 4 C 0.095726 5 C -0.053968 6 C 0.034733 11 C -0.214142 14 S 1.220336 15 C 0.272267 18 O -0.558811 19 O -0.703583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9721 Y= -0.9194 Z= -0.8333 Tot= 4.1614 N-N= 3.410984377859D+02 E-N=-6.104140811497D+02 KE=-3.436857922334D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2371215831,-0.3375191562,0.265322512|C,-0.8424 306059,-0.333535547,0.2040872816|C,-0.1483635637,0.8676804803,0.009490 6526|C,-0.8568436418,2.077406137,-0.1262632987|C,-2.2615649382,2.06068 80707,-0.0811855941|C,-2.945436018,0.8603453644,0.1160788989|H,-2.7731 59226,-1.271552373,0.423258239|H,-0.292711691,-1.2686479898,0.30601868 34|H,-2.8198731786,2.9883197674,-0.1922898758|H,-4.0339859812,0.856049 5538,0.155368903|C,-0.1320056386,3.3631561103,-0.2757467361|H,0.195538 1056,3.7320178829,0.7218285993|H,-0.7777952318,4.1671300542,-0.6752343 182|S,1.3428126158,3.2517870343,-1.3730217461|C,1.3492523523,0.8781713 815,-0.1074343681|H,1.8418767673,1.3151257325,0.7824829224|H,1.7814469 042,-0.123861342,-0.3034529869|O,1.7189479296,1.6183356318,-1.27726672 71|O,2.3544097631,4.0311316069,-0.655170451||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0789677|RMSD=8.037e-009|RMSF=2.447e-005|Dipole=-1.4964 43,-0.6629114,0.0417628|PG=C01 [X(C8H8O2S1)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:03:08 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2371215831,-0.3375191562,0.265322512 C,0,-0.8424306059,-0.333535547,0.2040872816 C,0,-0.1483635637,0.8676804803,0.0094906526 C,0,-0.8568436418,2.077406137,-0.1262632987 C,0,-2.2615649382,2.0606880707,-0.0811855941 C,0,-2.945436018,0.8603453644,0.1160788989 H,0,-2.773159226,-1.271552373,0.423258239 H,0,-0.292711691,-1.2686479898,0.3060186834 H,0,-2.8198731786,2.9883197674,-0.1922898758 H,0,-4.0339859812,0.8560495538,0.155368903 C,0,-0.1320056386,3.3631561103,-0.2757467361 H,0,0.1955381056,3.7320178829,0.7218285993 H,0,-0.7777952318,4.1671300542,-0.6752343182 S,0,1.3428126158,3.2517870343,-1.3730217461 C,0,1.3492523523,0.8781713815,-0.1074343681 H,0,1.8418767673,1.3151257325,0.7824829224 H,0,1.7814469042,-0.123861342,-0.3034529869 O,0,1.7189479296,1.6183356318,-1.2772667271 O,0,2.3544097631,4.0311316069,-0.655170451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4055 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8416 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.6789 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.4649 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1087 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4328 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8993 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0543 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0455 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2322 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.836 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9317 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0422 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.7124 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 119.2074 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3018 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5524 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3003 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9513 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7464 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2146 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9029 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8825 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 109.9219 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 112.405 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 113.5095 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.7568 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.5683 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.2402 calculate D2E/DX2 analytically ! ! A25 A(11,14,18) 101.7866 calculate D2E/DX2 analytically ! ! A26 A(11,14,19) 103.2305 calculate D2E/DX2 analytically ! ! A27 A(18,14,19) 109.5688 calculate D2E/DX2 analytically ! ! A28 A(3,15,16) 112.5702 calculate D2E/DX2 analytically ! ! A29 A(3,15,17) 113.3326 calculate D2E/DX2 analytically ! ! A30 A(3,15,18) 108.9282 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.9883 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.7309 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 102.8229 calculate D2E/DX2 analytically ! ! A34 A(14,18,15) 119.4286 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.754 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1185 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5918 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.5357 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6046 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4795 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7412 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1748 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0477 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -177.7897 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8248 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 2.0827 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8015 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.4229 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 176.9746 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) -4.801 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -108.4477 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 15.8181 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 129.6115 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 73.7916 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -161.9427 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -48.1492 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9525 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5504 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2797 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 2.2174 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -81.2636 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 162.4747 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,14) 40.5409 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 96.9462 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -19.3154 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,14) -141.2493 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2538 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.6621 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.752 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.164 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,18) -23.8556 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,19) -137.4676 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,18) 98.6999 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,19) -14.9121 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,18) -148.6198 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,19) 97.7682 calculate D2E/DX2 analytically ! ! D43 D(11,14,18,15) -26.6222 calculate D2E/DX2 analytically ! ! D44 D(19,14,18,15) 82.1802 calculate D2E/DX2 analytically ! ! D45 D(3,15,18,14) 63.1976 calculate D2E/DX2 analytically ! ! D46 D(16,15,18,14) -60.4483 calculate D2E/DX2 analytically ! ! D47 D(17,15,18,14) -176.3067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237122 -0.337519 0.265323 2 6 0 -0.842431 -0.333536 0.204087 3 6 0 -0.148364 0.867680 0.009491 4 6 0 -0.856844 2.077406 -0.126263 5 6 0 -2.261565 2.060688 -0.081186 6 6 0 -2.945436 0.860345 0.116079 7 1 0 -2.773159 -1.271552 0.423258 8 1 0 -0.292712 -1.268648 0.306019 9 1 0 -2.819873 2.988320 -0.192290 10 1 0 -4.033986 0.856050 0.155369 11 6 0 -0.132006 3.363156 -0.275747 12 1 0 0.195538 3.732018 0.721829 13 1 0 -0.777795 4.167130 -0.675234 14 16 0 1.342813 3.251787 -1.373022 15 6 0 1.349252 0.878171 -0.107434 16 1 0 1.841877 1.315126 0.782483 17 1 0 1.781447 -0.123861 -0.303453 18 8 0 1.718948 1.618336 -1.277267 19 8 0 2.354410 4.031132 -0.655170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396040 0.000000 3 C 2.425050 1.400899 0.000000 4 C 2.808980 2.433512 1.408478 0.000000 5 C 2.423234 2.797790 2.428396 1.405544 0.000000 6 C 1.399594 2.419861 2.799112 2.429441 1.395498 7 H 1.088438 2.157690 3.411315 3.897405 3.408815 8 H 2.156244 1.089503 2.161635 3.420700 3.887260 9 H 3.407376 3.886144 3.416839 2.165088 1.088372 10 H 2.159958 3.406393 3.888377 3.415445 2.156059 11 C 4.291767 3.794796 2.511778 1.483539 2.503857 12 H 4.763125 4.227784 2.971552 2.136471 3.078235 13 H 4.827644 4.586216 3.428032 2.162074 2.644157 14 S 5.327590 4.485209 3.133514 2.787842 4.009875 15 C 3.805119 2.523639 1.502210 2.511051 3.799610 16 H 4.431356 3.202832 2.181463 2.947878 4.259110 17 H 4.064240 2.680726 2.192090 3.440574 4.600826 18 O 4.674980 3.544696 2.388740 2.858366 4.179805 19 O 6.404262 5.477995 4.088162 3.795910 5.051666 6 7 8 9 10 6 C 0.000000 7 H 2.160793 0.000000 8 H 3.406705 2.483218 0.000000 9 H 2.153865 4.304369 4.975604 0.000000 10 H 1.089267 2.487597 4.305133 2.478208 0.000000 11 C 3.785892 5.380039 4.670962 2.715161 4.657993 12 H 4.298739 5.825635 5.041621 3.237500 5.145964 13 H 4.032328 5.896391 5.544894 2.406847 4.717620 14 S 5.130837 6.374045 5.091999 4.334916 6.081570 15 C 4.300538 4.679447 2.734195 4.673493 5.389695 16 H 4.854821 5.302688 3.385170 5.047937 5.927039 17 H 4.846451 4.752867 2.446247 5.556094 5.915235 18 O 4.926707 5.605557 3.858528 4.863633 5.977439 19 O 6.223912 7.454759 6.001566 5.298577 7.179813 11 12 13 14 15 11 C 0.000000 12 H 1.112879 0.000000 13 H 1.105897 1.757409 0.000000 14 S 1.841604 2.436239 2.412828 0.000000 15 C 2.897862 3.187973 3.957774 2.689945 0.000000 16 H 3.034879 2.924975 4.137819 2.940395 1.107050 17 H 3.977607 4.293497 5.010045 3.568106 1.108731 18 O 2.733765 3.284024 3.618359 1.678931 1.432838 19 O 2.602386 2.578046 3.135220 1.464929 3.354328 16 17 18 19 16 H 0.000000 17 H 1.803772 0.000000 18 O 2.085573 1.996865 0.000000 19 O 3.115482 4.209033 2.571459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168660 0.455779 -0.087401 2 6 0 2.060331 1.284308 0.097193 3 6 0 0.779465 0.731217 0.223636 4 6 0 0.605316 -0.665172 0.163810 5 6 0 1.725006 -1.489910 -0.040289 6 6 0 2.998021 -0.931358 -0.162219 7 1 0 4.163337 0.888201 -0.178650 8 1 0 2.192619 2.364867 0.140880 9 1 0 1.601578 -2.569845 -0.095594 10 1 0 3.861738 -1.577292 -0.314746 11 6 0 -0.737635 -1.266450 0.353114 12 1 0 -0.970407 -1.340324 1.438867 13 1 0 -0.789609 -2.307078 -0.017562 14 16 0 -2.087316 -0.324643 -0.473243 15 6 0 -0.426338 1.614574 0.373157 16 1 0 -0.852980 1.581951 1.394172 17 1 0 -0.234014 2.670767 0.096116 18 8 0 -1.418550 1.211722 -0.578815 19 8 0 -3.157970 -0.326083 0.526615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254804 0.6885550 0.5672799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0984377859 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_PM6.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) = -0.789677222791E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.09D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.30D-03 Max=3.17D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11126 -1.07102 -1.00380 -0.98290 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52806 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39932 -0.36566 -0.35815 -0.32690 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11189 0.12387 0.13385 0.15744 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20773 Alpha virt. eigenvalues -- 0.20976 0.21369 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22965 0.23366 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849137 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611910 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.811369 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779664 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.020701 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861607 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845425 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558811 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703583 Mulliken charges: 1 1 C -0.166755 2 C -0.125038 3 C -0.100531 4 C 0.095726 5 C -0.207559 6 C -0.111143 7 H 0.150863 8 H 0.148902 9 H 0.153591 10 H 0.145877 11 C -0.611910 12 H 0.209137 13 H 0.188631 14 S 1.220336 15 C -0.020701 16 H 0.138393 17 H 0.154575 18 O -0.558811 19 O -0.703583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015892 2 C 0.023864 3 C -0.100531 4 C 0.095726 5 C -0.053968 6 C 0.034733 11 C -0.214142 14 S 1.220336 15 C 0.272267 18 O -0.558811 19 O -0.703583 APT charges: 1 1 C -0.263828 2 C -0.105570 3 C -0.146126 4 C 0.210437 5 C -0.271661 6 C -0.104274 7 H 0.194161 8 H 0.173429 9 H 0.180914 10 H 0.181977 11 C -0.820909 12 H 0.207799 13 H 0.214052 14 S 1.587522 15 C 0.101588 16 H 0.108373 17 H 0.129591 18 O -0.760300 19 O -0.817199 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069668 2 C 0.067858 3 C -0.146126 4 C 0.210437 5 C -0.090747 6 C 0.077703 11 C -0.399058 14 S 1.587522 15 C 0.339552 18 O -0.760300 19 O -0.817199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9721 Y= -0.9194 Z= -0.8333 Tot= 4.1614 N-N= 3.410984377859D+02 E-N=-6.104140811586D+02 KE=-3.436857922356D+01 Exact polarizability: 142.026 3.491 102.863 -8.201 -0.315 38.565 Approx polarizability: 106.398 5.835 95.508 -10.282 -0.293 30.842 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7962 -0.8657 -0.3659 0.0537 0.7302 1.2159 Low frequencies --- 46.0182 115.6715 147.1179 Diagonal vibrational polarizability: 36.8606859 35.4400104 54.4048610 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0180 115.6714 147.1179 Red. masses -- 5.4270 4.9223 3.6109 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5104 3.4672 5.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 8 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 9 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 10 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 11 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 0.01 0.09 0.09 12 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 13 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 14 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 15 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 16 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 17 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 18 8 0.00 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 19 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 4 5 6 A A A Frequencies -- 236.6210 270.8175 296.4323 Red. masses -- 3.8987 4.8859 5.1595 Frc consts -- 0.1286 0.2111 0.2671 IR Inten -- 13.4454 3.2061 19.9824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 4 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 7 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 8 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 12 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 13 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 14 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 15 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.02 -0.12 0.13 16 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 17 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 18 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 19 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1339 351.3360 431.0875 Red. masses -- 3.8855 4.5202 3.4611 Frc consts -- 0.2664 0.3287 0.3790 IR Inten -- 7.6249 13.0693 39.3548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 2 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 3 6 0.03 0.17 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 4 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 5 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 7 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 8 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 11 6 0.03 -0.07 -0.10 -0.03 -0.12 0.05 0.10 -0.02 0.00 12 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 13 1 0.23 0.00 -0.37 -0.11 -0.05 -0.15 0.09 0.06 -0.27 14 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 15 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 16 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.02 17 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 18 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 19 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 10 11 12 A A A Frequencies -- 445.6627 468.5801 558.3146 Red. masses -- 3.0407 3.5928 4.0370 Frc consts -- 0.3558 0.4648 0.7414 IR Inten -- 10.0127 0.2444 5.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.27 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 8 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 9 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 10 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 13 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 14 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 15 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 16 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 18 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4963 643.5470 692.1854 Red. masses -- 5.4932 7.7008 4.5240 Frc consts -- 1.0831 1.8791 1.2771 IR Inten -- 5.6375 72.1014 23.6661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 8 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 9 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 13 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 14 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 15 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 16 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 17 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 18 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 19 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.7340 798.4073 831.0240 Red. masses -- 4.8008 1.2225 5.2308 Frc consts -- 1.5604 0.4591 2.1283 IR Inten -- 26.7614 49.9187 8.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 8 1 -0.14 -0.11 0.15 -0.03 0.02 -0.34 0.02 0.14 -0.22 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 10 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.06 12 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 13 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 14 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 15 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 16 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 17 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 18 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7505 881.3287 902.3620 Red. masses -- 1.7933 2.9542 1.4695 Frc consts -- 0.7864 1.3520 0.7050 IR Inten -- 82.8927 5.0086 11.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 8 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 10 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 13 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 14 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 15 6 0.01 -0.01 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 16 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 17 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 18 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1267 971.5774 984.8658 Red. masses -- 1.5613 1.7183 1.7032 Frc consts -- 0.8287 0.9557 0.9734 IR Inten -- 8.7866 6.7294 0.6989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.10 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 8 1 -0.08 -0.01 -0.37 0.01 -0.06 0.40 -0.04 0.03 -0.40 9 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 10 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 13 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 14 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 16 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 17 1 -0.20 0.16 0.24 -0.24 0.21 0.33 0.07 -0.06 -0.10 18 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 19 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1541 1068.0054 1084.5939 Red. masses -- 1.8434 6.4974 2.4231 Frc consts -- 1.1932 4.3665 1.6794 IR Inten -- 78.3796 151.4756 79.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.02 0.05 -0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 8 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 10 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.65 0.06 0.12 0.09 -0.11 0.03 0.59 0.06 0.11 13 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 14 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 15 6 -0.06 -0.04 -0.02 -0.03 -0.07 -0.01 0.16 0.10 0.14 16 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.20 0.01 -0.04 17 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 18 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 19 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1103.9067 1131.3365 1150.5154 Red. masses -- 2.5005 1.3001 1.4231 Frc consts -- 1.7953 0.9804 1.1098 IR Inten -- 7.0481 20.5563 8.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 2 6 -0.08 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 0.07 0.07 -0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 4 6 0.02 -0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 5 6 -0.08 0.03 0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 6 6 0.02 0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 7 1 -0.12 0.14 0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 8 1 0.39 -0.06 -0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 9 1 0.43 -0.02 -0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 10 1 -0.15 -0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 11 6 0.04 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.50 0.01 -0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 13 1 0.34 0.01 -0.03 0.00 -0.01 0.01 -0.03 -0.01 0.03 14 16 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.12 0.04 0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 16 1 -0.09 0.10 0.01 0.68 0.01 0.34 0.15 -0.03 0.07 17 1 0.21 -0.02 0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 18 8 -0.10 -0.04 -0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 19 8 0.05 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8740 1199.9097 1236.7425 Red. masses -- 1.4204 1.1319 1.2286 Frc consts -- 1.1200 0.9602 1.1072 IR Inten -- 9.0634 54.8908 25.9291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 8 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 13 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 14 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 15 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 16 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 17 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 18 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9460 1265.1677 1268.6093 Red. masses -- 1.2913 1.2141 1.1306 Frc consts -- 1.1810 1.1450 1.0721 IR Inten -- 29.8875 18.0538 26.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 -0.01 0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.03 0.01 0.00 3 6 0.08 -0.02 -0.02 -0.03 0.01 0.02 -0.01 0.02 0.01 4 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 5 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.12 -0.20 -0.02 0.07 -0.12 -0.02 8 1 -0.29 0.04 0.04 0.13 0.01 0.00 -0.04 0.02 0.00 9 1 -0.07 0.01 0.01 -0.18 0.00 0.03 0.01 -0.02 0.00 10 1 0.34 0.42 -0.01 0.05 0.03 0.00 0.02 0.01 0.00 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.02 0.01 12 1 0.31 0.26 0.09 0.18 0.11 0.06 0.10 0.13 0.04 13 1 0.45 0.04 -0.21 0.28 0.01 -0.09 0.15 0.01 -0.10 14 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 -0.04 0.06 0.03 16 1 -0.27 0.11 -0.10 0.50 0.27 0.21 0.06 -0.67 0.03 17 1 -0.27 0.05 -0.05 0.39 0.03 0.47 0.45 -0.17 -0.48 18 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.9373 1294.1670 1354.1557 Red. masses -- 1.8468 1.5730 4.1429 Frc consts -- 1.7631 1.5522 4.4760 IR Inten -- 24.2630 39.6985 5.3372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 2 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 3 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 4 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 6 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 7 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 8 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 11 6 -0.08 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 12 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 13 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 16 1 0.00 0.15 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 18 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1751 1532.3233 1638.7504 Red. masses -- 4.9361 5.0452 10.4067 Frc consts -- 6.4581 6.9795 16.4660 IR Inten -- 14.8030 38.8530 4.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 8 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 9 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.02 0.08 0.00 10 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 13 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 16 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 17 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 18 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9095 2653.0488 2655.3659 Red. masses -- 10.9533 1.0843 1.0856 Frc consts -- 17.5678 4.4965 4.5100 IR Inten -- 16.8326 65.9245 89.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 0.04 0.02 0.03 -0.16 -0.08 0.71 -0.07 -0.04 0.32 13 1 0.00 0.00 -0.02 0.04 0.51 0.15 0.02 0.24 0.07 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 16 1 -0.02 0.07 -0.02 0.13 -0.01 -0.31 -0.28 0.01 0.68 17 1 0.12 -0.02 0.01 0.04 0.23 -0.04 -0.08 -0.52 0.10 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0419 2734.3272 2747.4059 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5591 4.6265 4.7568 IR Inten -- 60.5383 89.7284 13.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 8 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 9 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 11 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 13 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.22 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 17 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0756 2757.7655 2766.7341 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.8339 213.2206 135.8716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 8 1 0.09 0.70 0.03 0.04 0.31 0.01 0.04 0.35 0.01 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 1 -0.48 0.36 0.08 -0.15 0.11 0.03 0.41 -0.31 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 13 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.075792621.055973181.39451 X 0.99998 -0.00026 -0.00617 Y 0.00031 0.99996 0.00941 Z 0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68856 0.56728 Zero-point vibrational energy 356045.4 (Joules/Mol) 85.09689 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.21 166.43 211.67 340.44 389.65 (Kelvin) 426.50 490.81 505.49 620.24 641.21 674.18 803.29 832.33 925.92 995.90 1068.63 1148.73 1195.66 1241.30 1268.03 1298.30 1365.58 1397.88 1417.00 1508.06 1536.62 1560.49 1588.27 1627.74 1655.33 1664.48 1726.40 1779.39 1792.64 1820.29 1825.24 1831.47 1862.02 1948.33 2144.03 2204.67 2357.79 2373.85 3817.14 3820.47 3913.53 3934.08 3952.90 3959.62 3967.80 3980.71 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.344 Vibration 1 0.595 1.979 4.982 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.573 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.742 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646652D-46 -46.189329 -106.354861 Total V=0 0.153834D+17 16.187051 37.272063 Vib (Bot) 0.847139D-60 -60.072045 -138.320996 Vib (Bot) 1 0.449388D+01 0.652622 1.502717 Vib (Bot) 2 0.176845D+01 0.247592 0.570102 Vib (Bot) 3 0.137941D+01 0.139694 0.321657 Vib (Bot) 4 0.829939D+00 -0.080954 -0.186403 Vib (Bot) 5 0.713325D+00 -0.146712 -0.337818 Vib (Bot) 6 0.642835D+00 -0.191901 -0.441868 Vib (Bot) 7 0.543927D+00 -0.264460 -0.608941 Vib (Bot) 8 0.524681D+00 -0.280104 -0.644964 Vib (Bot) 9 0.403841D+00 -0.393789 -0.906734 Vib (Bot) 10 0.386143D+00 -0.413252 -0.951548 Vib (Bot) 11 0.360399D+00 -0.443216 -1.020543 Vib (Bot) 12 0.278835D+00 -0.554653 -1.277136 Vib (Bot) 13 0.263807D+00 -0.578713 -1.332536 Vib (V=0) 0.201528D+03 2.304335 5.305928 Vib (V=0) 1 0.502161D+01 0.700843 1.613751 Vib (V=0) 2 0.233777D+01 0.368802 0.849199 Vib (V=0) 3 0.196723D+01 0.293856 0.676629 Vib (V=0) 4 0.146892D+01 0.166997 0.384525 Vib (V=0) 5 0.137111D+01 0.137072 0.315621 Vib (V=0) 6 0.131439D+01 0.118725 0.273375 Vib (V=0) 7 0.123882D+01 0.093009 0.214160 Vib (V=0) 8 0.122477D+01 0.088054 0.202752 Vib (V=0) 9 0.114272D+01 0.057939 0.133410 Vib (V=0) 10 0.113175D+01 0.053750 0.123764 Vib (V=0) 11 0.111635D+01 0.047800 0.110065 Vib (V=0) 12 0.107249D+01 0.030395 0.069986 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891665D+06 5.950202 13.700846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024408 0.000026298 -0.000012307 2 6 0.000023633 0.000013084 0.000000001 3 6 -0.000015312 -0.000024713 0.000003177 4 6 -0.000077359 -0.000000929 0.000009645 5 6 0.000047459 0.000020620 -0.000004197 6 6 0.000009840 -0.000041496 0.000005911 7 1 0.000006436 0.000000432 0.000008318 8 1 -0.000008502 -0.000003127 0.000003644 9 1 -0.000004508 -0.000004959 -0.000004378 10 1 0.000003396 0.000004796 -0.000003275 11 6 0.000040053 0.000013228 -0.000044318 12 1 -0.000009850 -0.000004780 0.000023292 13 1 -0.000001279 0.000002068 0.000005470 14 16 -0.000054154 0.000053469 0.000004608 15 6 0.000044944 0.000029664 -0.000017117 16 1 -0.000000739 -0.000000849 0.000001544 17 1 -0.000002148 -0.000012748 -0.000003115 18 8 -0.000000098 -0.000075536 0.000013876 19 8 0.000022596 0.000005478 0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077359 RMS 0.000024466 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059502 RMS 0.000011442 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04165 0.04467 Eigenvalues --- 0.06088 0.07068 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14165 0.14529 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19368 0.21238 0.24581 0.25089 Eigenvalues --- 0.25231 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28122 0.33875 0.38446 0.40299 Eigenvalues --- 0.48166 0.49207 0.52690 0.53100 0.53614 Eigenvalues --- 0.68710 Angle between quadratic step and forces= 65.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060760 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00000 0.00000 0.00012 0.00012 2.63825 R2 2.64485 -0.00003 0.00000 -0.00016 -0.00016 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64731 -0.00002 0.00000 -0.00013 -0.00013 2.64719 R5 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R6 2.66164 0.00002 0.00000 0.00014 0.00014 2.66178 R7 2.83877 0.00003 0.00000 0.00012 0.00012 2.83888 R8 2.65609 -0.00004 0.00000 -0.00019 -0.00019 2.65590 R9 2.80348 0.00002 0.00000 0.00011 0.00011 2.80359 R10 2.63711 0.00001 0.00000 0.00013 0.00013 2.63724 R11 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R13 2.10304 0.00002 0.00000 0.00010 0.00010 2.10314 R14 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R15 3.48013 -0.00002 0.00000 -0.00028 -0.00028 3.47985 R16 3.17272 0.00006 0.00000 0.00042 0.00042 3.17314 R17 2.76831 0.00002 0.00000 0.00006 0.00006 2.76838 R18 2.09202 0.00000 0.00000 -0.00001 -0.00001 2.09201 R19 2.09520 0.00001 0.00000 0.00005 0.00005 2.09525 R20 2.70767 -0.00002 0.00000 -0.00012 -0.00012 2.70755 A1 2.09264 0.00000 0.00000 0.00002 0.00002 2.09265 A2 2.09534 -0.00001 0.00000 -0.00011 -0.00011 2.09523 A3 2.09519 0.00000 0.00000 0.00010 0.00010 2.09528 A4 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A5 2.09153 -0.00001 0.00000 -0.00012 -0.00012 2.09141 A6 2.09320 0.00001 0.00000 0.00014 0.00014 2.09334 A7 2.09513 -0.00001 0.00000 -0.00003 -0.00003 2.09510 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.08056 0.00001 0.00000 0.00001 0.00001 2.08057 A10 2.08221 0.00001 0.00000 0.00005 0.00005 2.08226 A11 2.10404 -0.00001 0.00000 -0.00013 -0.00013 2.10391 A12 2.09652 0.00001 0.00000 0.00008 0.00008 2.09660 A13 2.09964 0.00000 0.00000 -0.00003 -0.00003 2.09960 A14 2.09355 0.00001 0.00000 0.00013 0.00013 2.09368 A15 2.08997 0.00000 0.00000 -0.00010 -0.00010 2.08987 A16 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A17 2.09270 0.00000 0.00000 0.00010 0.00010 2.09280 A18 2.09234 -0.00001 0.00000 -0.00011 -0.00011 2.09224 A19 1.91850 -0.00002 0.00000 -0.00034 -0.00034 1.91816 A20 1.96184 0.00000 0.00000 0.00001 0.00001 1.96184 A21 1.98112 0.00000 0.00000 0.00006 0.00006 1.98117 A22 1.82835 0.00000 0.00000 -0.00006 -0.00006 1.82830 A23 1.89487 0.00002 0.00000 0.00024 0.00024 1.89511 A24 1.87170 0.00000 0.00000 0.00010 0.00010 1.87180 A25 1.77651 0.00001 0.00000 -0.00005 -0.00005 1.77646 A26 1.80171 0.00002 0.00000 0.00017 0.00017 1.80188 A27 1.91234 -0.00001 0.00000 -0.00029 -0.00029 1.91205 A28 1.96472 0.00000 0.00000 0.00004 0.00004 1.96476 A29 1.97803 -0.00001 0.00000 -0.00015 -0.00015 1.97787 A30 1.90116 -0.00001 0.00000 -0.00010 -0.00010 1.90105 A31 1.90221 0.00000 0.00000 0.00003 0.00003 1.90223 A32 1.91517 0.00000 0.00000 0.00013 0.00013 1.91530 A33 1.79460 0.00000 0.00000 0.00006 0.00006 1.79466 A34 2.08442 -0.00001 0.00000 -0.00029 -0.00029 2.08413 D1 0.01316 0.00000 0.00000 0.00012 0.00012 0.01328 D2 -3.12621 0.00000 0.00000 0.00012 0.00012 -3.12609 D3 -3.13447 0.00000 0.00000 0.00023 0.00023 -3.13424 D4 0.00935 0.00000 0.00000 0.00022 0.00022 0.00957 D5 -0.01055 0.00000 0.00000 -0.00032 -0.00032 -0.01087 D6 3.13251 0.00000 0.00000 -0.00030 -0.00030 3.13221 D7 3.13707 -0.00001 0.00000 -0.00043 -0.00043 3.13665 D8 -0.00305 0.00000 0.00000 -0.00040 -0.00040 -0.00345 D9 -0.00083 0.00000 0.00000 0.00032 0.00032 -0.00051 D10 -3.10302 0.00000 0.00000 0.00049 0.00049 -3.10252 D11 3.13853 0.00000 0.00000 0.00033 0.00033 3.13886 D12 0.03635 0.00000 0.00000 0.00050 0.00050 0.03685 D13 -0.01399 -0.00001 0.00000 -0.00057 -0.00057 -0.01456 D14 3.09661 -0.00001 0.00000 -0.00074 -0.00074 3.09587 D15 3.08879 -0.00001 0.00000 -0.00074 -0.00074 3.08805 D16 -0.08379 -0.00001 0.00000 -0.00091 -0.00091 -0.08470 D17 -1.89277 0.00000 0.00000 0.00034 0.00034 -1.89243 D18 0.27608 0.00000 0.00000 0.00029 0.00029 0.27637 D19 2.26215 0.00000 0.00000 0.00022 0.00022 2.26237 D20 1.28791 0.00000 0.00000 0.00051 0.00051 1.28842 D21 -2.82643 0.00000 0.00000 0.00046 0.00046 -2.82597 D22 -0.84036 0.00000 0.00000 0.00039 0.00039 -0.83997 D23 0.01662 0.00000 0.00000 0.00037 0.00037 0.01700 D24 -3.13375 0.00000 0.00000 0.00042 0.00042 -3.13333 D25 -3.09411 0.00001 0.00000 0.00055 0.00055 -3.09356 D26 0.03870 0.00001 0.00000 0.00059 0.00059 0.03930 D27 -1.41832 0.00000 0.00000 0.00032 0.00032 -1.41800 D28 2.83572 0.00001 0.00000 0.00060 0.00060 2.83632 D29 0.70757 0.00000 0.00000 0.00042 0.00042 0.70799 D30 1.69203 -0.00001 0.00000 0.00015 0.00015 1.69218 D31 -0.33712 0.00001 0.00000 0.00043 0.00043 -0.33669 D32 -2.46527 0.00000 0.00000 0.00024 0.00024 -2.46502 D33 -0.00443 0.00000 0.00000 0.00007 0.00007 -0.00436 D34 3.13570 0.00000 0.00000 0.00004 0.00004 3.13574 D35 -3.13726 0.00000 0.00000 0.00003 0.00003 -3.13724 D36 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D37 -0.41636 0.00000 0.00000 0.00048 0.00048 -0.41587 D38 -2.39926 0.00001 0.00000 0.00076 0.00076 -2.39850 D39 1.72264 -0.00001 0.00000 0.00026 0.00026 1.72290 D40 -0.26027 0.00000 0.00000 0.00054 0.00054 -0.25973 D41 -2.59390 0.00000 0.00000 0.00036 0.00036 -2.59355 D42 1.70638 0.00000 0.00000 0.00064 0.00064 1.70701 D43 -0.46464 -0.00002 0.00000 -0.00102 -0.00102 -0.46567 D44 1.43431 0.00000 0.00000 -0.00096 -0.00096 1.43336 D45 1.10301 0.00001 0.00000 0.00069 0.00069 1.10369 D46 -1.05502 0.00000 0.00000 0.00062 0.00062 -1.05440 D47 -3.07713 0.00000 0.00000 0.00050 0.00050 -3.07664 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-8.404773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.2371215831,-0.3375191562,0.265322512|C,-0 .8424306059,-0.333535547,0.2040872816|C,-0.1483635637,0.8676804803,0.0 094906526|C,-0.8568436418,2.077406137,-0.1262632987|C,-2.2615649382,2. 0606880707,-0.0811855941|C,-2.945436018,0.8603453644,0.1160788989|H,-2 .773159226,-1.271552373,0.423258239|H,-0.292711691,-1.2686479898,0.306 0186834|H,-2.8198731786,2.9883197674,-0.1922898758|H,-4.0339859812,0.8 560495538,0.155368903|C,-0.1320056386,3.3631561103,-0.2757467361|H,0.1 955381056,3.7320178829,0.7218285993|H,-0.7777952318,4.1671300542,-0.67 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36,0.00000093,-0.00000965,-0.00004746,-0.00002062,0.00000420,-0.000009 84,0.00004150,-0.00000591,-0.00000644,-0.00000043,-0.00000832,0.000008 50,0.00000313,-0.00000364,0.00000451,0.00000496,0.00000438,-0.00000340 ,-0.00000480,0.00000327,-0.00004005,-0.00001323,0.00004432,0.00000985, 0.00000478,-0.00002329,0.00000128,-0.00000207,-0.00000547,0.00005415,- 0.00005347,-0.00000461,-0.00004494,-0.00002966,0.00001712,0.00000074,0 .00000085,-0.00000154,0.00000215,0.00001275,0.00000312,0.00000010,0.00 007554,-0.00001388,-0.00002260,-0.00000548,-0.00000922|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:03:13 2016.