Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. 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 08-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.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 0.18907 -1.38758 1.34025 C -0.38402 -1.48408 -0.05109 C -1.50879 -0.45514 -0.1822 C -1.05329 0.91319 0.17343 C 0.35204 0.9336 0.71648 C 0.55878 -0.15344 1.72012 H -3.0336 -1.79872 -0.81733 H 0.29498 -2.28701 1.92852 H -0.65861 -2.5079 -0.3737 C -2.74128 -0.78867 -0.5647 C -1.81698 2.0762 0.01784 H 0.67344 1.92776 1.07515 H 1.01975 0.09704 2.66849 H -1.46878 3.06202 0.28777 H -2.82198 2.07981 -0.37964 H -3.55224 -0.07881 -0.65549 S 1.38628 0.40467 -0.76259 O 0.63037 -1.09503 -1.0062 O 2.75123 0.2436 -0.28088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 estimate D2E/DX2 ! ! R2 R(1,6) 1.3432 estimate D2E/DX2 ! ! R3 R(1,8) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.53 estimate D2E/DX2 ! ! R5 R(2,9) 1.108 estimate D2E/DX2 ! ! R6 R(2,18) 1.4466 estimate D2E/DX2 ! ! R7 R(3,4) 1.4854 estimate D2E/DX2 ! ! R8 R(3,10) 1.3329 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.4 estimate D2E/DX2 ! ! R11 R(5,6) 1.4939 estimate D2E/DX2 ! ! R12 R(5,12) 1.1047 estimate D2E/DX2 ! ! R13 R(5,17) 1.8807 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,10) 1.0814 estimate D2E/DX2 ! ! R16 R(10,16) 1.0816 estimate D2E/DX2 ! ! R17 R(11,14) 1.0798 estimate D2E/DX2 ! ! R18 R(11,15) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.697 estimate D2E/DX2 ! ! R20 R(17,19) 1.4564 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1119 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.1181 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.747 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.3871 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.9609 estimate D2E/DX2 ! ! A6 A(1,2,18) 108.9971 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.4722 estimate D2E/DX2 ! ! A8 A(3,2,18) 106.1441 estimate D2E/DX2 ! ! A9 A(9,2,18) 103.2998 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9352 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4167 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6466 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6306 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8467 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5188 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.1835 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.6146 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.0414 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.3571 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.3359 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.3929 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1356 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2327 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.592 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4156 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.5856 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.9988 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6927 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.4289 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.8771 estimate D2E/DX2 ! ! A31 A(5,17,18) 96.6894 estimate D2E/DX2 ! ! A32 A(5,17,19) 106.6414 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5438 estimate D2E/DX2 ! ! A34 A(2,18,17) 117.0804 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.3226 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.1653 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 62.7856 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.3254 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -0.1867 estimate D2E/DX2 ! ! D6 D(8,1,2,18) -115.5663 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0956 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -177.7612 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.1304 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.4648 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.2515 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -125.3223 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -175.9649 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 4.4612 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -62.7064 estimate D2E/DX2 ! ! D16 D(18,2,3,10) 117.7197 estimate D2E/DX2 ! ! D17 D(1,2,18,17) -53.0121 estimate D2E/DX2 ! ! D18 D(3,2,18,17) 63.5365 estimate D2E/DX2 ! ! D19 D(9,2,18,17) -175.695 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -6.207 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 173.0837 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 173.3503 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -7.359 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -0.5896 estimate D2E/DX2 ! ! D25 D(2,3,10,16) 179.4551 estimate D2E/DX2 ! ! D26 D(4,3,10,7) 179.8968 estimate D2E/DX2 ! ! D27 D(4,3,10,16) -0.0584 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -45.2327 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -174.54 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 66.0118 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 135.4576 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 6.1503 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -113.2979 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.6622 estimate D2E/DX2 ! ! D35 D(3,4,11,15) 0.1108 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -1.1141 estimate D2E/DX2 ! ! D37 D(5,4,11,15) 179.3344 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.6927 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -131.4789 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -179.8636 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -2.0352 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -59.723 estimate D2E/DX2 ! ! D43 D(17,5,6,13) 118.1054 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -58.5073 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -173.4018 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 57.7269 estimate D2E/DX2 ! ! D47 D(6,5,17,19) -57.1677 estimate D2E/DX2 ! ! D48 D(12,5,17,18) 179.8385 estimate D2E/DX2 ! ! D49 D(12,5,17,19) 64.944 estimate D2E/DX2 ! ! D50 D(5,17,18,2) -3.8897 estimate D2E/DX2 ! ! D51 D(19,17,18,2) 106.9838 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189068 -1.387577 1.340253 2 6 0 -0.384015 -1.484076 -0.051085 3 6 0 -1.508791 -0.455141 -0.182199 4 6 0 -1.053294 0.913194 0.173430 5 6 0 0.352040 0.933604 0.716480 6 6 0 0.558778 -0.153437 1.720124 7 1 0 -3.033603 -1.798720 -0.817331 8 1 0 0.294976 -2.287007 1.928516 9 1 0 -0.658614 -2.507899 -0.373702 10 6 0 -2.741279 -0.788668 -0.564697 11 6 0 -1.816978 2.076198 0.017841 12 1 0 0.673445 1.927759 1.075155 13 1 0 1.019753 0.097039 2.668488 14 1 0 -1.468776 3.062021 0.287767 15 1 0 -2.821983 2.079809 -0.379645 16 1 0 -3.552243 -0.078810 -0.655485 17 16 0 1.386279 0.404671 -0.762585 18 8 0 0.630371 -1.095029 -1.006204 19 8 0 2.751233 0.243599 -0.280880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507832 0.000000 3 C 2.463741 1.530039 0.000000 4 C 2.863300 2.499049 1.485359 0.000000 5 C 2.409052 2.641233 2.489765 1.506746 0.000000 6 C 1.343164 2.407621 2.825721 2.475629 1.493888 7 H 3.899976 2.776049 2.129237 3.501101 4.613106 8 H 1.079928 2.241550 3.326323 3.890944 3.441602 9 H 2.216152 1.108016 2.230087 3.486976 3.748848 10 C 3.546049 2.510793 1.332881 2.508079 3.765137 11 C 4.215535 3.838449 2.557865 1.400000 2.549168 12 H 3.361004 3.745298 3.467175 2.196378 1.104669 13 H 2.158317 3.444788 3.850306 3.344988 2.226211 14 H 4.863651 4.685993 3.548648 2.191611 2.833606 15 H 4.903799 4.330464 2.861718 2.189781 3.548196 16 H 4.437708 3.518201 2.131037 2.813524 4.260363 17 S 3.011212 2.684686 3.075314 2.661999 1.880706 18 O 2.405451 1.446578 2.380012 2.873887 2.675904 19 O 3.442891 3.587122 4.318076 3.889625 2.688301 6 7 8 9 10 6 C 0.000000 7 H 4.695832 0.000000 8 H 2.159893 4.342527 0.000000 9 H 3.377816 2.517998 2.501666 0.000000 10 C 4.063779 1.081426 4.204756 2.707347 0.000000 11 C 3.676038 4.146406 5.210431 4.744372 3.066128 12 H 2.181859 5.586623 4.316910 4.852693 4.661376 13 H 1.083804 5.672260 2.599334 4.342527 5.038187 14 H 4.062240 5.224628 5.866428 5.667267 4.144125 15 H 4.563547 3.908880 5.840558 5.072205 2.875573 16 H 4.748640 1.803683 5.133643 3.788531 1.081575 17 S 2.675834 4.938956 3.959558 3.579928 4.301157 18 O 2.885236 3.735714 3.185260 2.014384 3.414207 19 O 2.994748 6.158179 4.161562 4.382512 5.595875 11 12 13 14 15 11 C 0.000000 12 H 2.709641 0.000000 13 H 4.357756 2.451566 0.000000 14 H 1.079792 2.548655 4.544417 0.000000 15 H 1.080760 3.789139 5.289747 1.800375 0.000000 16 H 2.847556 4.987772 5.655340 3.885278 2.295431 17 S 3.696475 2.491027 3.464281 4.039318 4.545569 18 O 4.134594 3.670308 3.882783 4.833410 4.731905 19 O 4.931146 2.998738 3.423197 5.106402 5.868744 16 17 18 19 16 H 0.000000 17 S 4.963288 0.000000 18 O 4.318560 1.697011 0.000000 19 O 6.322823 1.456394 2.610761 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193951 -1.366942 1.333500 2 6 0 -0.378791 -1.467322 -0.057703 3 6 0 -1.517309 -0.453159 -0.185253 4 6 0 -1.079881 0.920173 0.173783 5 6 0 0.325445 0.957890 0.715927 6 6 0 0.547411 -0.129005 1.716472 7 1 0 -3.024489 -1.815270 -0.822993 8 1 0 0.312290 -2.266467 1.919244 9 1 0 -0.639918 -2.493846 -0.382914 10 6 0 -2.745505 -0.802089 -0.567814 11 6 0 -1.859148 2.073285 0.021878 12 1 0 0.633796 1.955277 1.077083 13 1 0 1.005680 0.125039 2.665198 14 1 0 -1.523955 3.062938 0.294244 15 1 0 -2.864397 2.064542 -0.374911 16 1 0 -3.565947 -0.102889 -0.656119 17 16 0 1.365596 0.446834 -0.765275 18 8 0 0.629619 -1.062169 -1.012454 19 8 0 2.732926 0.302713 -0.284942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6475075 0.9766025 0.8564916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4632887320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291560499807E-01 A.U. after 20 cycles NFock= 19 Conv=0.27D-08 -V/T= 0.9992 ********************************************************************** 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 -- -1.17442 -1.11245 -1.03294 -1.00877 -0.98384 Alpha occ. eigenvalues -- -0.89880 -0.86621 -0.80147 -0.78399 -0.71335 Alpha occ. eigenvalues -- -0.64589 -0.63904 -0.61052 -0.59950 -0.55951 Alpha occ. eigenvalues -- -0.54846 -0.53046 -0.52446 -0.51019 -0.48570 Alpha occ. eigenvalues -- -0.47762 -0.47452 -0.45638 -0.43266 -0.41082 Alpha occ. eigenvalues -- -0.40045 -0.38634 -0.36020 -0.32375 Alpha virt. eigenvalues -- -0.01616 -0.00329 0.01355 0.03028 0.04585 Alpha virt. eigenvalues -- 0.05253 0.11217 0.11448 0.12660 0.13193 Alpha virt. eigenvalues -- 0.13520 0.14522 0.18097 0.18543 0.18944 Alpha virt. eigenvalues -- 0.19798 0.20231 0.20467 0.20633 0.20870 Alpha virt. eigenvalues -- 0.21102 0.21398 0.21584 0.21745 0.22547 Alpha virt. eigenvalues -- 0.22642 0.23077 0.26537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838189 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047874 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.917872 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.421913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062007 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.841246 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850464 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319664 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.370926 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845337 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842692 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839745 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840269 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812069 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572694 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659240 Mulliken charges: 1 1 C -0.269214 2 C 0.161811 3 C -0.047874 4 C 0.082128 5 C -0.421913 6 C -0.062007 7 H 0.158754 8 H 0.169460 9 H 0.149536 10 C -0.319664 11 C -0.370926 12 H 0.181955 13 H 0.154663 14 H 0.157308 15 H 0.160255 16 H 0.159731 17 S 1.187931 18 O -0.572694 19 O -0.659240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099755 2 C 0.311347 3 C -0.047874 4 C 0.082128 5 C -0.239958 6 C 0.092656 10 C -0.001178 11 C -0.053363 17 S 1.187931 18 O -0.572694 19 O -0.659240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6416 Y= 1.0255 Z= 0.5498 Tot= 3.8230 N-N= 3.504632887320D+02 E-N=-6.290359185374D+02 KE=-3.444351458177D+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 0.000055582 0.000028798 0.000031341 2 6 0.000037864 0.000169493 0.000048283 3 6 -0.000013772 0.005989731 0.000738177 4 6 -0.036516586 0.055090212 -0.007475160 5 6 -0.004877293 0.002581281 -0.001371621 6 6 -0.000133487 -0.000176880 -0.000020329 7 1 -0.000009781 -0.000011092 0.000001598 8 1 0.000007956 -0.000010616 0.000006043 9 1 -0.000038859 0.000015687 -0.000010746 10 6 -0.000459155 0.000140730 -0.000136254 11 6 0.037079104 -0.056718064 0.007516396 12 1 -0.000170434 0.000054605 -0.000096671 13 1 0.000007547 0.000032397 -0.000006080 14 1 0.001467510 -0.004331083 0.000011239 15 1 0.003417593 -0.002889705 0.000953277 16 1 0.000070060 0.000067856 0.000021608 17 16 0.000227617 -0.000088787 -0.000147389 18 8 0.000035819 0.000018743 0.000001720 19 8 -0.000187285 0.000036695 -0.000065432 ------------------------------------------------------------------- Cartesian Forces: Max 0.056718064 RMS 0.012693199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076948632 RMS 0.007594660 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00849 0.01070 0.01217 0.01319 0.01768 Eigenvalues --- 0.01900 0.02036 0.02089 0.02089 0.02977 Eigenvalues --- 0.02977 0.04931 0.05111 0.05406 0.06968 Eigenvalues --- 0.08060 0.08106 0.10604 0.11763 0.12440 Eigenvalues --- 0.14113 0.15974 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18149 0.20687 0.21571 Eigenvalues --- 0.24997 0.24999 0.28034 0.28954 0.29890 Eigenvalues --- 0.31059 0.32006 0.32811 0.33171 0.34180 Eigenvalues --- 0.35539 0.35805 0.35823 0.35903 0.36003 Eigenvalues --- 0.36019 0.37179 0.45621 0.51700 0.58830 Eigenvalues --- 0.93140 RFO step: Lambda=-1.31178630D-02 EMin= 8.49102674D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03261607 RMS(Int)= 0.00003534 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00002 0.00000 0.00065 0.00064 2.85003 R2 2.53821 -0.00018 0.00000 0.00031 0.00030 2.53851 R3 2.04077 0.00001 0.00000 0.00003 0.00003 2.04080 R4 2.89135 0.00032 0.00000 -0.00008 -0.00009 2.89127 R5 2.09385 0.00000 0.00000 -0.00001 -0.00001 2.09384 R6 2.73364 0.00000 0.00000 0.00029 0.00028 2.73392 R7 2.80692 -0.00554 0.00000 -0.01776 -0.01773 2.78919 R8 2.51878 0.00035 0.00000 0.00059 0.00059 2.51937 R9 2.84734 -0.00543 0.00000 -0.01707 -0.01705 2.83029 R10 2.64562 -0.07695 0.00000 -0.16396 -0.16396 2.48166 R11 2.82304 -0.00004 0.00000 0.00020 0.00020 2.82324 R12 2.08752 -0.00003 0.00000 -0.00009 -0.00009 2.08743 R13 3.55402 0.00007 0.00000 0.00082 0.00082 3.55484 R14 2.04809 0.00001 0.00000 0.00001 0.00001 2.04811 R15 2.04360 0.00001 0.00000 0.00003 0.00003 2.04363 R16 2.04388 -0.00001 0.00000 -0.00003 -0.00003 2.04385 R17 2.04051 -0.00348 0.00000 -0.00932 -0.00932 2.03120 R18 2.04234 -0.00354 0.00000 -0.00951 -0.00951 2.03283 R19 3.20689 -0.00024 0.00000 0.00032 0.00030 3.20719 R20 2.75219 -0.00020 0.00000 -0.00021 -0.00021 2.75197 A1 2.00908 -0.00031 0.00000 -0.00006 -0.00007 2.00901 A2 2.07900 0.00016 0.00000 0.00005 0.00006 2.07906 A3 2.19470 0.00016 0.00000 0.00004 0.00005 2.19474 A4 1.89171 -0.00048 0.00000 -0.00057 -0.00059 1.89112 A5 2.00645 -0.00001 0.00000 0.00095 0.00095 2.00739 A6 1.90236 0.00041 0.00000 -0.00105 -0.00104 1.90132 A7 1.99792 0.00052 0.00000 0.00078 0.00080 1.99872 A8 1.85256 -0.00028 0.00000 -0.00084 -0.00085 1.85171 A9 1.80292 -0.00015 0.00000 0.00052 0.00052 1.80344 A10 1.95364 -0.00114 0.00000 -0.00423 -0.00423 1.94941 A11 2.13657 0.00105 0.00000 0.00392 0.00392 2.14050 A12 2.19295 0.00010 0.00000 0.00031 0.00031 2.19325 A13 1.96577 0.00327 0.00000 0.01317 0.01320 1.97898 A14 2.17899 -0.00163 0.00000 -0.00655 -0.00657 2.17242 A15 2.13836 -0.00165 0.00000 -0.00663 -0.00665 2.13171 A16 1.94052 -0.00078 0.00000 -0.00332 -0.00333 1.93719 A17 1.98295 0.00066 0.00000 0.00131 0.00132 1.98427 A18 1.79841 -0.00040 0.00000 -0.00227 -0.00228 1.79614 A19 1.97845 0.00006 0.00000 0.00267 0.00267 1.98112 A20 1.82101 0.00055 0.00000 -0.00045 -0.00045 1.82055 A21 1.92672 -0.00013 0.00000 0.00154 0.00153 1.92825 A22 2.02695 -0.00035 0.00000 -0.00058 -0.00059 2.02636 A23 2.18572 0.00023 0.00000 0.00053 0.00053 2.18626 A24 2.06982 0.00014 0.00000 0.00011 0.00011 2.06993 A25 2.15401 0.00007 0.00000 0.00043 0.00043 2.15444 A26 2.15698 -0.00014 0.00000 -0.00080 -0.00080 2.15617 A27 1.97220 0.00006 0.00000 0.00037 0.00037 1.97257 A28 2.15884 -0.00206 0.00000 -0.01192 -0.01192 2.14693 A29 2.15424 -0.00193 0.00000 -0.01115 -0.01115 2.14309 A30 1.97008 0.00399 0.00000 0.02308 0.02308 1.99315 A31 1.68755 -0.00041 0.00000 -0.00039 -0.00040 1.68715 A32 1.86124 0.00003 0.00000 0.00003 0.00003 1.86128 A33 1.94681 0.00055 0.00000 0.00067 0.00068 1.94748 A34 2.04344 -0.00011 0.00000 -0.00008 -0.00009 2.04335 D1 -0.91320 0.00058 0.00000 0.00299 0.00301 -0.91019 D2 3.10957 0.00030 0.00000 0.00164 0.00165 3.11123 D3 1.09582 0.00022 0.00000 0.00113 0.00114 1.09695 D4 2.25715 0.00030 0.00000 0.00186 0.00187 2.25903 D5 -0.00326 0.00002 0.00000 0.00051 0.00052 -0.00274 D6 -2.01701 -0.00007 0.00000 0.00000 0.00000 -2.01701 D7 -0.00167 -0.00005 0.00000 0.00009 0.00010 -0.00157 D8 -3.10252 -0.00034 0.00000 -0.00174 -0.00174 -3.10426 D9 3.10896 0.00025 0.00000 0.00131 0.00132 3.11028 D10 0.00811 -0.00004 0.00000 -0.00052 -0.00052 0.00759 D11 0.94687 -0.00005 0.00000 -0.00265 -0.00264 0.94422 D12 -2.18729 -0.00002 0.00000 -0.00255 -0.00255 -2.18984 D13 -3.07117 -0.00006 0.00000 -0.00121 -0.00121 -3.07238 D14 0.07786 -0.00003 0.00000 -0.00112 -0.00111 0.07675 D15 -1.09443 -0.00015 0.00000 -0.00070 -0.00070 -1.09514 D16 2.05460 -0.00012 0.00000 -0.00060 -0.00061 2.05399 D17 -0.92524 -0.00032 0.00000 -0.00145 -0.00146 -0.92670 D18 1.10892 -0.00082 0.00000 -0.00309 -0.00311 1.10581 D19 -3.06646 -0.00043 0.00000 -0.00233 -0.00234 -3.06880 D20 -0.10833 0.00001 0.00000 0.00101 0.00102 -0.10732 D21 3.02088 0.00000 0.00000 -0.00022 -0.00023 3.02065 D22 3.02553 -0.00001 0.00000 0.00093 0.00093 3.02647 D23 -0.12844 -0.00002 0.00000 -0.00031 -0.00031 -0.12875 D24 -0.01029 -0.00002 0.00000 0.00005 0.00005 -0.01024 D25 3.13208 -0.00001 0.00000 0.00010 0.00010 3.13218 D26 3.13979 0.00002 0.00000 0.00018 0.00018 3.13997 D27 -0.00102 0.00003 0.00000 0.00023 0.00023 -0.00079 D28 -0.78946 -0.00002 0.00000 0.00138 0.00137 -0.78809 D29 -3.04630 0.00001 0.00000 -0.00053 -0.00053 -3.04683 D30 1.15212 0.00009 0.00000 -0.00162 -0.00161 1.15051 D31 2.36418 -0.00001 0.00000 0.00259 0.00258 2.36676 D32 0.10734 0.00003 0.00000 0.00068 0.00068 0.10802 D33 -1.97742 0.00010 0.00000 -0.00041 -0.00040 -1.97782 D34 3.13570 -0.00001 0.00000 0.00055 0.00055 3.13625 D35 0.00193 -0.00003 0.00000 0.00014 0.00014 0.00207 D36 -0.01945 0.00001 0.00000 -0.00067 -0.00066 -0.02011 D37 3.12998 -0.00001 0.00000 -0.00108 -0.00107 3.12890 D38 0.88475 -0.00068 0.00000 -0.00522 -0.00522 0.87953 D39 -2.29474 -0.00040 0.00000 -0.00351 -0.00350 -2.29824 D40 -3.13921 -0.00039 0.00000 -0.00403 -0.00403 3.13994 D41 -0.03552 -0.00012 0.00000 -0.00231 -0.00231 -0.03783 D42 -1.04236 -0.00017 0.00000 -0.00099 -0.00100 -1.04336 D43 2.06133 0.00010 0.00000 0.00073 0.00073 2.06205 D44 -1.02114 0.00104 0.00000 0.00537 0.00538 -1.01577 D45 -3.02643 0.00060 0.00000 0.00479 0.00479 -3.02164 D46 1.00752 0.00023 0.00000 0.00063 0.00064 1.00816 D47 -0.99776 -0.00022 0.00000 0.00005 0.00005 -0.99771 D48 3.13877 0.00056 0.00000 0.00437 0.00437 -3.14004 D49 1.13349 0.00012 0.00000 0.00379 0.00379 1.13728 D50 -0.06789 0.00009 0.00000 0.00083 0.00083 -0.06706 D51 1.86722 0.00009 0.00000 0.00087 0.00087 1.86809 Item Value Threshold Converged? Maximum Force 0.076949 0.000450 NO RMS Force 0.007595 0.000300 NO Maximum Displacement 0.160612 0.001800 NO RMS Displacement 0.032612 0.001200 NO Predicted change in Energy=-6.749368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182495 -1.374021 1.339065 2 6 0 -0.391642 -1.471968 -0.052106 3 6 0 -1.515571 -0.442154 -0.183041 4 6 0 -1.056570 0.914641 0.173232 5 6 0 0.339732 0.946994 0.714036 6 6 0 0.550003 -0.138880 1.718370 7 1 0 -3.047015 -1.777667 -0.821031 8 1 0 0.289757 -2.272965 1.927860 9 1 0 -0.666256 -2.495814 -0.374626 10 6 0 -2.749780 -0.769539 -0.566374 11 6 0 -1.774173 2.004592 0.026107 12 1 0 0.654616 1.943958 1.070539 13 1 0 1.009864 0.113572 2.666760 14 1 0 -1.417792 2.981475 0.298177 15 1 0 -2.773572 1.994817 -0.371761 16 1 0 -3.557008 -0.055271 -0.655691 17 16 0 1.375615 0.419403 -0.764909 18 8 0 0.622726 -1.082215 -1.007182 19 8 0 2.740937 0.262571 -0.283190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508172 0.000000 3 C 2.463455 1.529993 0.000000 4 C 2.851741 2.487732 1.475976 0.000000 5 C 2.408837 2.640692 2.485282 1.497723 0.000000 6 C 1.343320 2.407988 2.823816 2.465448 1.493995 7 H 3.906236 2.781313 2.129776 3.492700 4.609800 8 H 1.079946 2.241911 3.326707 3.879709 3.441511 9 H 2.217101 1.108013 2.230597 3.476162 3.748349 10 C 3.548850 2.513701 1.333191 2.500088 3.759124 11 C 4.119155 3.742189 2.469248 1.313238 2.461779 12 H 3.362141 3.744802 3.460449 2.189249 1.104620 13 H 2.158760 3.445343 3.848119 3.336097 2.226387 14 H 4.755493 4.583540 3.458665 2.101879 2.720468 15 H 4.797325 4.218337 2.749001 2.100451 3.459703 16 H 4.438698 3.520069 2.130855 2.807140 4.250326 17 S 3.011081 2.684877 3.072427 2.653468 1.881139 18 O 2.404959 1.446727 2.379328 2.863712 2.675886 19 O 3.443221 3.588186 4.315615 3.880023 2.688621 6 7 8 9 10 6 C 0.000000 7 H 4.698161 0.000000 8 H 2.160077 4.351524 0.000000 9 H 3.378618 2.526464 2.503011 0.000000 10 C 4.062801 1.081444 4.209546 2.712539 0.000000 11 C 3.586087 4.079615 5.116050 4.652067 2.999775 12 H 2.183768 5.579480 4.318630 4.852297 4.651071 13 H 1.083811 5.674481 2.600016 4.343766 5.036662 14 H 3.952946 5.153293 5.760272 5.569396 4.073297 15 H 4.468496 3.808970 5.734649 4.960500 2.771300 16 H 4.744544 1.803907 5.137169 3.793639 1.081561 17 S 2.675816 4.938615 3.959663 3.580509 4.297893 18 O 2.885100 3.739692 3.184842 2.014910 3.415534 19 O 2.994595 6.160538 4.162448 4.384749 5.594052 11 12 13 14 15 11 C 0.000000 12 H 2.644528 0.000000 13 H 4.277835 2.454473 0.000000 14 H 1.074862 2.442920 4.441686 0.000000 15 H 1.075729 3.719581 5.204429 1.805671 0.000000 16 H 2.808272 4.971375 5.650090 3.835093 2.212973 17 S 3.613820 2.492585 3.464630 3.936685 4.455586 18 O 4.042424 3.670922 3.882992 4.730883 4.626740 19 O 4.849384 3.002063 3.423598 5.002545 5.780859 16 17 18 19 16 H 0.000000 17 S 4.956613 0.000000 18 O 4.318372 1.697172 0.000000 19 O 6.316953 1.456281 2.611405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160536 -1.359884 1.336526 2 6 0 -0.413691 -1.452818 -0.054952 3 6 0 -1.529282 -0.414006 -0.186117 4 6 0 -1.059615 0.938966 0.170789 5 6 0 0.336638 0.959986 0.712278 6 6 0 0.537728 -0.127836 1.716384 7 1 0 -3.071050 -1.737034 -0.825253 8 1 0 0.260317 -2.259834 1.925100 9 1 0 -0.696330 -2.474338 -0.377916 10 6 0 -2.765884 -0.731392 -0.570147 11 6 0 -1.768404 2.034668 0.023649 12 1 0 0.659314 1.954293 1.069236 13 1 0 0.999133 0.120644 2.665072 14 1 0 -1.404352 3.008587 0.296187 15 1 0 -2.767656 2.033007 -0.374705 16 1 0 -3.567329 -0.010663 -0.659637 17 16 0 1.368986 0.424568 -0.766327 18 8 0 0.604226 -1.070906 -1.009419 19 8 0 2.732776 0.256675 -0.283995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775462 0.9828398 0.8694432 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8208793057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000649 0.000204 0.009823 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329573209096E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089905 -0.000059435 0.000021983 2 6 0.000135748 -0.000899072 -0.000028205 3 6 -0.001245711 -0.008135834 -0.001400929 4 6 0.013619957 -0.019853006 0.002828399 5 6 0.006758302 -0.001940942 0.002472236 6 6 0.000551309 -0.000239450 0.000443840 7 1 0.000050528 0.000030191 0.000009427 8 1 0.000018090 0.000028650 -0.000036344 9 1 0.000080434 0.000051745 0.000050194 10 6 0.000120930 -0.000851955 -0.000097257 11 6 -0.016046129 0.024711714 -0.003283894 12 1 0.000573472 -0.000022270 0.000267820 13 1 0.000036793 -0.000065605 -0.000034899 14 1 -0.001059736 0.004817897 0.000233551 15 1 -0.004007624 0.002668580 -0.001214101 16 1 -0.000118936 -0.000051049 -0.000025429 17 16 0.000600200 -0.000165180 -0.000027590 18 8 0.000035610 -0.000016401 -0.000088752 19 8 -0.000013332 -0.000008578 -0.000090050 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711714 RMS 0.005370287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038738579 RMS 0.004087179 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.80D-03 DEPred=-6.75D-03 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1102D-01 Trust test= 5.63D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01067 0.01217 0.01319 0.01768 Eigenvalues --- 0.01893 0.02036 0.02089 0.02089 0.02977 Eigenvalues --- 0.02977 0.04924 0.05109 0.05407 0.06964 Eigenvalues --- 0.08063 0.08095 0.10625 0.11788 0.12431 Eigenvalues --- 0.14103 0.15977 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.18167 0.20716 0.21571 Eigenvalues --- 0.24996 0.25001 0.28030 0.29019 0.30052 Eigenvalues --- 0.31063 0.32019 0.32811 0.33171 0.34182 Eigenvalues --- 0.35539 0.35805 0.35823 0.35921 0.36003 Eigenvalues --- 0.36043 0.37179 0.51684 0.58828 0.70552 Eigenvalues --- 0.93140 RFO step: Lambda=-1.51408547D-04 EMin= 8.49211221D-03 Quartic linear search produced a step of -0.30069. Iteration 1 RMS(Cart)= 0.01334735 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85003 0.00027 -0.00019 0.00032 0.00013 2.85016 R2 2.53851 0.00051 -0.00009 0.00013 0.00003 2.53854 R3 2.04080 -0.00004 -0.00001 -0.00007 -0.00008 2.04073 R4 2.89127 0.00041 0.00003 0.00137 0.00140 2.89266 R5 2.09384 -0.00008 0.00000 -0.00018 -0.00018 2.09367 R6 2.73392 0.00028 -0.00008 0.00031 0.00022 2.73414 R7 2.78919 0.00872 0.00533 0.01243 0.01777 2.80696 R8 2.51937 0.00020 -0.00018 0.00045 0.00028 2.51964 R9 2.83029 0.00846 0.00513 0.01253 0.01767 2.84795 R10 2.48166 0.03874 0.04930 -0.00499 0.04431 2.52597 R11 2.82324 0.00071 -0.00006 0.00120 0.00114 2.82438 R12 2.08743 0.00023 0.00003 0.00045 0.00047 2.08790 R13 3.55484 0.00060 -0.00025 0.00215 0.00191 3.55675 R14 2.04811 -0.00003 0.00000 -0.00005 -0.00006 2.04805 R15 2.04363 -0.00004 -0.00001 -0.00007 -0.00008 2.04355 R16 2.04385 0.00006 0.00001 0.00010 0.00011 2.04396 R17 2.03120 0.00409 0.00280 0.00408 0.00688 2.03807 R18 2.03283 0.00415 0.00286 0.00414 0.00700 2.03983 R19 3.20719 0.00057 -0.00009 0.00038 0.00028 3.20747 R20 2.75197 -0.00004 0.00006 -0.00011 -0.00004 2.75193 A1 2.00901 0.00067 0.00002 0.00128 0.00129 2.01030 A2 2.07906 -0.00034 -0.00002 -0.00070 -0.00072 2.07834 A3 2.19474 -0.00035 -0.00001 -0.00069 -0.00070 2.19404 A4 1.89112 0.00094 0.00018 0.00158 0.00176 1.89288 A5 2.00739 0.00004 -0.00029 -0.00051 -0.00080 2.00660 A6 1.90132 -0.00089 0.00031 -0.00046 -0.00014 1.90118 A7 1.99872 -0.00095 -0.00024 -0.00092 -0.00115 1.99756 A8 1.85171 0.00055 0.00026 0.00015 0.00040 1.85211 A9 1.80344 0.00028 -0.00016 0.00009 -0.00007 1.80338 A10 1.94941 0.00105 0.00127 0.00065 0.00193 1.95133 A11 2.14050 -0.00177 -0.00118 -0.00297 -0.00415 2.13635 A12 2.19325 0.00072 -0.00009 0.00233 0.00223 2.19549 A13 1.97898 -0.00424 -0.00397 -0.00525 -0.00921 1.96976 A14 2.17242 0.00219 0.00198 0.00283 0.00480 2.17722 A15 2.13171 0.00204 0.00200 0.00238 0.00438 2.13608 A16 1.93719 0.00100 0.00100 0.00161 0.00261 1.93980 A17 1.98427 -0.00065 -0.00040 0.00095 0.00056 1.98482 A18 1.79614 0.00050 0.00068 0.00112 0.00181 1.79794 A19 1.98112 -0.00005 -0.00080 -0.00077 -0.00157 1.97955 A20 1.82055 -0.00101 0.00014 -0.00272 -0.00258 1.81797 A21 1.92825 0.00023 -0.00046 -0.00037 -0.00084 1.92741 A22 2.02636 0.00045 0.00018 0.00057 0.00075 2.02711 A23 2.18626 -0.00030 -0.00016 -0.00045 -0.00061 2.18565 A24 2.06993 -0.00017 -0.00003 -0.00016 -0.00020 2.06974 A25 2.15444 -0.00013 -0.00013 -0.00035 -0.00048 2.15396 A26 2.15617 0.00019 0.00024 0.00039 0.00063 2.15680 A27 1.97257 -0.00005 -0.00011 -0.00004 -0.00015 1.97242 A28 2.14693 0.00191 0.00358 0.00188 0.00546 2.15239 A29 2.14309 0.00182 0.00335 0.00192 0.00528 2.14836 A30 1.99315 -0.00373 -0.00694 -0.00380 -0.01074 1.98241 A31 1.68715 0.00056 0.00012 0.00068 0.00080 1.68795 A32 1.86128 0.00004 -0.00001 0.00053 0.00053 1.86180 A33 1.94748 -0.00076 -0.00020 -0.00095 -0.00115 1.94633 A34 2.04335 0.00041 0.00003 0.00071 0.00074 2.04408 D1 -0.91019 -0.00100 -0.00090 -0.00334 -0.00424 -0.91443 D2 3.11123 -0.00055 -0.00050 -0.00306 -0.00355 3.10767 D3 1.09695 -0.00031 -0.00034 -0.00256 -0.00290 1.09405 D4 2.25903 -0.00053 -0.00056 0.00079 0.00023 2.25926 D5 -0.00274 -0.00008 -0.00016 0.00108 0.00092 -0.00182 D6 -2.01701 0.00015 0.00000 0.00158 0.00158 -2.01544 D7 -0.00157 0.00004 -0.00003 0.00290 0.00288 0.00131 D8 -3.10426 0.00048 0.00052 0.00405 0.00457 -3.09969 D9 3.11028 -0.00046 -0.00040 -0.00154 -0.00193 3.10835 D10 0.00759 -0.00001 0.00016 -0.00040 -0.00024 0.00735 D11 0.94422 -0.00003 0.00079 -0.00102 -0.00023 0.94400 D12 -2.18984 -0.00007 0.00077 -0.00292 -0.00216 -2.19199 D13 -3.07238 0.00006 0.00036 -0.00108 -0.00072 -3.07310 D14 0.07675 0.00003 0.00034 -0.00299 -0.00265 0.07410 D15 -1.09514 0.00025 0.00021 -0.00135 -0.00114 -1.09627 D16 2.05399 0.00022 0.00018 -0.00325 -0.00307 2.05092 D17 -0.92670 0.00048 0.00044 0.00242 0.00286 -0.92384 D18 1.10581 0.00142 0.00094 0.00412 0.00505 1.11086 D19 -3.06880 0.00072 0.00070 0.00320 0.00390 -3.06490 D20 -0.10732 0.00002 -0.00031 0.00161 0.00130 -0.10601 D21 3.02065 0.00001 0.00007 -0.00141 -0.00134 3.01932 D22 3.02647 0.00004 -0.00028 0.00356 0.00328 3.02974 D23 -0.12875 0.00004 0.00009 0.00054 0.00064 -0.12811 D24 -0.01024 0.00001 -0.00002 0.00108 0.00107 -0.00917 D25 3.13218 0.00001 -0.00003 0.00105 0.00102 3.13320 D26 3.13997 -0.00003 -0.00005 -0.00108 -0.00113 3.13884 D27 -0.00079 -0.00003 -0.00007 -0.00112 -0.00118 -0.00198 D28 -0.78809 0.00023 -0.00041 -0.00004 -0.00045 -0.78854 D29 -3.04683 -0.00003 0.00016 -0.00121 -0.00104 -3.04787 D30 1.15051 -0.00028 0.00048 -0.00195 -0.00146 1.14905 D31 2.36676 0.00022 -0.00078 0.00290 0.00212 2.36888 D32 0.10802 -0.00003 -0.00020 0.00173 0.00152 0.10954 D33 -1.97782 -0.00029 0.00012 0.00098 0.00110 -1.97672 D34 3.13625 0.00001 -0.00017 0.00112 0.00096 3.13720 D35 0.00207 0.00004 -0.00004 0.00138 0.00135 0.00342 D36 -0.02011 -0.00004 0.00020 -0.00221 -0.00202 -0.02213 D37 3.12890 0.00000 0.00032 -0.00195 -0.00163 3.12727 D38 0.87953 0.00074 0.00157 -0.00125 0.00032 0.87986 D39 -2.29824 0.00032 0.00105 -0.00232 -0.00126 -2.29950 D40 3.13994 0.00067 0.00121 0.00083 0.00204 -3.14121 D41 -0.03783 0.00025 0.00070 -0.00024 0.00045 -0.03738 D42 -1.04336 0.00026 0.00030 -0.00182 -0.00153 -1.04488 D43 2.06205 -0.00016 -0.00022 -0.00290 -0.00311 2.05894 D44 -1.01577 -0.00126 -0.00162 -0.00030 -0.00191 -1.01768 D45 -3.02164 -0.00067 -0.00144 0.00032 -0.00112 -3.02276 D46 1.00816 -0.00035 -0.00019 0.00087 0.00068 1.00884 D47 -0.99771 0.00024 -0.00002 0.00149 0.00148 -0.99624 D48 -3.14004 -0.00090 -0.00132 -0.00189 -0.00320 3.13995 D49 1.13728 -0.00030 -0.00114 -0.00127 -0.00240 1.13487 D50 -0.06706 -0.00010 -0.00025 -0.00174 -0.00199 -0.06905 D51 1.86809 -0.00001 -0.00026 -0.00109 -0.00135 1.86673 Item Value Threshold Converged? Maximum Force 0.038739 0.000450 NO RMS Force 0.004087 0.000300 NO Maximum Displacement 0.063787 0.001800 NO RMS Displacement 0.013348 0.001200 NO Predicted change in Energy=-1.268296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183981 -1.377349 1.340155 2 6 0 -0.391251 -1.475119 -0.050649 3 6 0 -1.517186 -0.446545 -0.182728 4 6 0 -1.060094 0.920774 0.174843 5 6 0 0.345882 0.944980 0.716981 6 6 0 0.555922 -0.143505 1.719429 7 1 0 -3.039425 -1.791027 -0.823322 8 1 0 0.292449 -2.276906 1.927716 9 1 0 -0.665549 -2.499192 -0.372396 10 6 0 -2.748727 -0.780932 -0.569100 11 6 0 -1.788701 2.031285 0.024411 12 1 0 0.667171 1.939648 1.074956 13 1 0 1.020607 0.106033 2.666202 14 1 0 -1.434908 3.013313 0.295736 15 1 0 -2.791677 2.028571 -0.374594 16 1 0 -3.559950 -0.071522 -0.661580 17 16 0 1.380081 0.413738 -0.763120 18 8 0 0.622747 -1.085647 -1.006411 19 8 0 2.744995 0.250929 -0.282292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508240 0.000000 3 C 2.465672 1.530731 0.000000 4 C 2.861301 2.497699 1.485379 0.000000 5 C 2.409931 2.643766 2.493359 1.507072 0.000000 6 C 1.343338 2.409046 2.829808 2.475872 1.494596 7 H 3.904115 2.776626 2.129602 3.502563 4.617204 8 H 1.079905 2.241481 3.328510 3.889356 3.442278 9 H 2.216543 1.107920 2.230386 3.485872 3.751274 10 C 3.549894 2.511649 1.333338 2.510126 3.769533 11 C 4.152282 3.775364 2.501254 1.336688 2.493222 12 H 3.362480 3.748050 3.470894 2.198125 1.104870 13 H 2.158417 3.445963 3.855145 3.346638 2.226779 14 H 4.794739 4.621171 3.493754 2.129277 2.761641 15 H 4.836859 4.259440 2.790581 2.127787 3.494279 16 H 4.441751 3.519087 2.131391 2.816653 4.264883 17 S 3.010384 2.685705 3.077515 2.662952 1.882149 18 O 2.404990 1.446846 2.380382 2.872810 2.677719 19 O 3.441281 3.587330 4.320020 3.890548 2.689981 6 7 8 9 10 6 C 0.000000 7 H 4.701747 0.000000 8 H 2.159675 4.348066 0.000000 9 H 3.378902 2.517960 2.501537 0.000000 10 C 4.069936 1.081400 4.209606 2.707535 0.000000 11 C 3.619400 4.110114 5.149200 4.684459 3.030259 12 H 2.183403 5.591087 4.318210 4.855335 4.666137 13 H 1.083781 5.679742 2.598840 4.343201 5.045965 14 H 3.994472 5.187335 5.799442 5.605892 4.107353 15 H 4.506581 3.853838 5.774911 5.002107 2.816556 16 H 4.755500 1.803831 5.138984 3.788769 1.081618 17 S 2.674473 4.939296 3.957663 3.580842 4.302550 18 O 2.884839 3.733978 3.183912 2.014893 3.413346 19 O 2.992408 6.158069 4.158012 4.382133 5.597140 11 12 13 14 15 11 C 0.000000 12 H 2.672705 0.000000 13 H 4.310205 2.453390 0.000000 14 H 1.078501 2.485694 4.483407 0.000000 15 H 1.079432 3.751364 5.241766 1.805514 0.000000 16 H 2.833673 4.992886 5.664553 3.866324 2.254550 17 S 3.643878 2.493024 3.461813 3.975315 4.490235 18 O 4.073444 3.672393 3.881556 4.767704 4.664316 19 O 4.880383 3.001874 3.418790 5.043458 5.815777 16 17 18 19 16 H 0.000000 17 S 4.964846 0.000000 18 O 4.317675 1.697321 0.000000 19 O 6.324568 1.456259 2.610501 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173133 -1.357608 1.339182 2 6 0 -0.403635 -1.457091 -0.050864 3 6 0 -1.528955 -0.427894 -0.183339 4 6 0 -1.070484 0.939636 0.171650 5 6 0 0.336079 0.963642 0.712271 6 6 0 0.546377 -0.123457 1.716168 7 1 0 -3.052853 -1.772240 -0.820264 8 1 0 0.281560 -2.256340 1.928010 9 1 0 -0.679022 -2.481456 -0.370748 10 6 0 -2.761147 -0.761969 -0.567900 11 6 0 -1.798435 2.050450 0.020279 12 1 0 0.658474 1.958622 1.068379 13 1 0 1.012242 0.127194 2.662067 14 1 0 -1.443637 3.032633 0.289722 15 1 0 -2.801833 2.047860 -0.377667 16 1 0 -3.571946 -0.052106 -0.660617 17 16 0 1.368329 0.429367 -0.768099 18 8 0 0.609641 -1.069832 -1.008289 19 8 0 2.733629 0.266295 -0.288458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650138 0.9794887 0.8637519 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1969807612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001166 -0.000616 -0.003121 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340683809763E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094772 0.000157181 -0.000255707 2 6 -0.000068569 0.000398900 0.000221618 3 6 0.000415209 -0.000398662 0.000167753 4 6 -0.000176846 0.000658786 -0.000301431 5 6 -0.000036008 -0.001122700 -0.000038975 6 6 -0.000334609 0.000219048 -0.000376072 7 1 0.000028641 0.000017390 0.000009776 8 1 -0.000061473 -0.000014827 0.000038406 9 1 0.000040075 0.000007390 0.000003901 10 6 0.000635364 0.000349987 0.000268512 11 6 0.001139310 -0.001752557 0.000295755 12 1 -0.000152006 -0.000269315 -0.000109860 13 1 -0.000042082 0.000007208 0.000000543 14 1 -0.000479188 0.000890972 -0.000069602 15 1 -0.000637859 0.000741658 -0.000115335 16 1 0.000033487 -0.000024775 0.000015235 17 16 -0.000267097 -0.000026733 0.000144177 18 8 -0.000089168 0.000101978 0.000073443 19 8 -0.000041952 0.000059070 0.000027864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752557 RMS 0.000420703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048401 RMS 0.000236581 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-1.27D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 8.4853D-01 1.7205D-01 Trust test= 8.76D-01 RLast= 5.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01070 0.01217 0.01319 0.01768 Eigenvalues --- 0.01899 0.02036 0.02089 0.02089 0.02977 Eigenvalues --- 0.02977 0.04926 0.05107 0.05415 0.06972 Eigenvalues --- 0.08063 0.08097 0.10612 0.11775 0.12452 Eigenvalues --- 0.14119 0.15965 0.15973 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.18150 0.20655 0.21580 Eigenvalues --- 0.24995 0.25021 0.28032 0.28912 0.29910 Eigenvalues --- 0.31139 0.32002 0.32811 0.33177 0.34302 Eigenvalues --- 0.35538 0.35665 0.35805 0.35823 0.35973 Eigenvalues --- 0.36003 0.37182 0.51695 0.58792 0.81879 Eigenvalues --- 0.93140 RFO step: Lambda=-2.91961137D-05 EMin= 8.49404470D-03 Quartic linear search produced a step of 0.00402. Iteration 1 RMS(Cart)= 0.00256118 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85016 -0.00044 0.00000 -0.00151 -0.00151 2.84865 R2 2.53854 -0.00037 0.00000 -0.00072 -0.00072 2.53782 R3 2.04073 0.00003 0.00000 0.00007 0.00007 2.04080 R4 2.89266 -0.00057 0.00001 -0.00137 -0.00136 2.89130 R5 2.09367 -0.00002 0.00000 -0.00006 -0.00006 2.09361 R6 2.73414 -0.00021 0.00000 -0.00047 -0.00047 2.73367 R7 2.80696 -0.00037 0.00007 -0.00092 -0.00085 2.80611 R8 2.51964 -0.00082 0.00000 -0.00139 -0.00138 2.51826 R9 2.84795 -0.00041 0.00007 -0.00165 -0.00157 2.84638 R10 2.52597 -0.00012 0.00018 -0.00042 -0.00024 2.52574 R11 2.82438 -0.00053 0.00000 -0.00158 -0.00158 2.82280 R12 2.08790 -0.00032 0.00000 -0.00097 -0.00097 2.08693 R13 3.55675 -0.00033 0.00001 -0.00170 -0.00169 3.55505 R14 2.04805 -0.00002 0.00000 -0.00005 -0.00005 2.04800 R15 2.04355 -0.00003 0.00000 -0.00007 -0.00007 2.04348 R16 2.04396 -0.00004 0.00000 -0.00012 -0.00012 2.04384 R17 2.03807 0.00064 0.00003 0.00181 0.00184 2.03991 R18 2.03983 0.00063 0.00003 0.00180 0.00183 2.04166 R19 3.20747 -0.00026 0.00000 -0.00066 -0.00066 3.20681 R20 2.75193 -0.00004 0.00000 -0.00004 -0.00004 2.75189 A1 2.01030 -0.00012 0.00001 -0.00100 -0.00100 2.00930 A2 2.07834 0.00006 0.00000 0.00054 0.00053 2.07887 A3 2.19404 0.00007 0.00000 0.00059 0.00059 2.19463 A4 1.89288 -0.00012 0.00001 -0.00066 -0.00065 1.89223 A5 2.00660 -0.00004 0.00000 -0.00024 -0.00025 2.00635 A6 1.90118 0.00019 0.00000 0.00076 0.00076 1.90194 A7 1.99756 0.00011 0.00000 0.00029 0.00029 1.99785 A8 1.85211 -0.00008 0.00000 0.00018 0.00018 1.85230 A9 1.80338 -0.00006 0.00000 -0.00021 -0.00021 1.80317 A10 1.95133 0.00040 0.00001 0.00181 0.00182 1.95315 A11 2.13635 -0.00002 -0.00002 -0.00023 -0.00024 2.13610 A12 2.19549 -0.00037 0.00001 -0.00159 -0.00158 2.19391 A13 1.96976 -0.00047 -0.00004 -0.00298 -0.00302 1.96675 A14 2.17722 0.00019 0.00002 0.00134 0.00136 2.17858 A15 2.13608 0.00028 0.00002 0.00172 0.00173 2.13781 A16 1.93980 0.00015 0.00001 0.00097 0.00098 1.94078 A17 1.98482 -0.00020 0.00000 -0.00157 -0.00157 1.98325 A18 1.79794 0.00010 0.00001 0.00017 0.00017 1.79812 A19 1.97955 -0.00005 -0.00001 -0.00077 -0.00078 1.97877 A20 1.81797 0.00010 -0.00001 0.00194 0.00193 1.81990 A21 1.92741 -0.00005 0.00000 -0.00034 -0.00035 1.92706 A22 2.02711 0.00007 0.00000 0.00002 0.00002 2.02713 A23 2.18565 -0.00003 0.00000 0.00000 0.00000 2.18565 A24 2.06974 -0.00004 0.00000 -0.00005 -0.00005 2.06969 A25 2.15396 -0.00003 0.00000 -0.00017 -0.00017 2.15379 A26 2.15680 0.00001 0.00000 0.00004 0.00005 2.15685 A27 1.97242 0.00002 0.00000 0.00013 0.00013 1.97255 A28 2.15239 0.00056 0.00002 0.00351 0.00354 2.15592 A29 2.14836 0.00049 0.00002 0.00306 0.00308 2.15145 A30 1.98241 -0.00105 -0.00004 -0.00659 -0.00663 1.97578 A31 1.68795 -0.00005 0.00000 -0.00055 -0.00054 1.68740 A32 1.86180 -0.00003 0.00000 -0.00042 -0.00042 1.86138 A33 1.94633 -0.00001 0.00000 0.00045 0.00045 1.94678 A34 2.04408 -0.00013 0.00000 -0.00055 -0.00055 2.04353 D1 -0.91443 0.00009 -0.00002 0.00211 0.00210 -0.91234 D2 3.10767 0.00007 -0.00001 0.00249 0.00247 3.11014 D3 1.09405 0.00003 -0.00001 0.00238 0.00237 1.09642 D4 2.25926 0.00004 0.00000 -0.00194 -0.00194 2.25732 D5 -0.00182 0.00002 0.00000 -0.00157 -0.00157 -0.00338 D6 -2.01544 -0.00002 0.00001 -0.00168 -0.00167 -2.01711 D7 0.00131 0.00001 0.00001 -0.00346 -0.00345 -0.00215 D8 -3.09969 0.00002 0.00002 -0.00252 -0.00250 -3.10219 D9 3.10835 0.00007 -0.00001 0.00090 0.00089 3.10924 D10 0.00735 0.00007 0.00000 0.00184 0.00184 0.00920 D11 0.94400 0.00008 0.00000 0.00274 0.00274 0.94674 D12 -2.19199 0.00009 -0.00001 0.00374 0.00373 -2.18826 D13 -3.07310 0.00002 0.00000 0.00208 0.00208 -3.07102 D14 0.07410 0.00003 -0.00001 0.00307 0.00306 0.07716 D15 -1.09627 -0.00004 0.00000 0.00209 0.00208 -1.09419 D16 2.05092 -0.00003 -0.00001 0.00308 0.00307 2.05399 D17 -0.92384 0.00002 0.00001 -0.00050 -0.00049 -0.92433 D18 1.11086 -0.00007 0.00002 -0.00080 -0.00078 1.11008 D19 -3.06490 -0.00001 0.00002 -0.00049 -0.00047 -3.06537 D20 -0.10601 -0.00005 0.00001 -0.00326 -0.00326 -0.10927 D21 3.01932 0.00003 -0.00001 0.00254 0.00253 3.02185 D22 3.02974 -0.00006 0.00001 -0.00429 -0.00428 3.02547 D23 -0.12811 0.00003 0.00000 0.00151 0.00151 -0.12659 D24 -0.00917 0.00000 0.00000 -0.00059 -0.00058 -0.00975 D25 3.13320 -0.00001 0.00000 -0.00085 -0.00085 3.13235 D26 3.13884 0.00000 0.00000 0.00054 0.00053 3.13937 D27 -0.00198 -0.00001 0.00000 0.00027 0.00027 -0.00171 D28 -0.78854 -0.00006 0.00000 0.00073 0.00072 -0.78781 D29 -3.04787 0.00005 0.00000 0.00230 0.00229 -3.04558 D30 1.14905 0.00015 -0.00001 0.00341 0.00340 1.15245 D31 2.36888 -0.00015 0.00001 -0.00492 -0.00491 2.36397 D32 0.10954 -0.00003 0.00001 -0.00335 -0.00334 0.10620 D33 -1.97672 0.00007 0.00000 -0.00223 -0.00223 -1.97895 D34 3.13720 -0.00005 0.00000 -0.00332 -0.00332 3.13388 D35 0.00342 -0.00001 0.00001 -0.00159 -0.00159 0.00183 D36 -0.02213 0.00004 -0.00001 0.00297 0.00297 -0.01916 D37 3.12727 0.00008 -0.00001 0.00470 0.00470 3.13197 D38 0.87986 0.00020 0.00000 0.00392 0.00392 0.88378 D39 -2.29950 0.00020 -0.00001 0.00304 0.00304 -2.29647 D40 -3.14121 0.00001 0.00001 0.00193 0.00194 -3.13926 D41 -0.03738 0.00000 0.00000 0.00105 0.00106 -0.03633 D42 -1.04488 -0.00002 -0.00001 0.00235 0.00234 -1.04254 D43 2.05894 -0.00002 -0.00001 0.00147 0.00146 2.06040 D44 -1.01768 -0.00023 -0.00001 -0.00221 -0.00222 -1.01991 D45 -3.02276 -0.00020 0.00000 -0.00238 -0.00238 -3.02515 D46 1.00884 0.00000 0.00000 -0.00034 -0.00034 1.00851 D47 -0.99624 0.00004 0.00001 -0.00050 -0.00050 -0.99673 D48 3.13995 -0.00003 -0.00001 -0.00029 -0.00030 3.13965 D49 1.13487 0.00001 -0.00001 -0.00045 -0.00046 1.13441 D50 -0.06905 -0.00006 -0.00001 -0.00024 -0.00025 -0.06930 D51 1.86673 -0.00011 -0.00001 -0.00084 -0.00084 1.86589 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.010834 0.001800 NO RMS Displacement 0.002563 0.001200 NO Predicted change in Energy=-1.463110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184078 -1.378297 1.338709 2 6 0 -0.389777 -1.475148 -0.051862 3 6 0 -1.514681 -0.446433 -0.183287 4 6 0 -1.058732 0.921499 0.171530 5 6 0 0.345751 0.942933 0.715336 6 6 0 0.553177 -0.144193 1.718559 7 1 0 -3.037994 -1.791038 -0.818405 8 1 0 0.290411 -2.277670 1.927015 9 1 0 -0.664318 -2.499008 -0.373976 10 6 0 -2.746539 -0.780694 -0.566214 11 6 0 -1.788272 2.031572 0.023525 12 1 0 0.666543 1.937006 1.073829 13 1 0 1.014874 0.106234 2.666531 14 1 0 -1.437986 3.015838 0.295151 15 1 0 -2.793240 2.031823 -0.373097 16 1 0 -3.557757 -0.071228 -0.657568 17 16 0 1.381068 0.413162 -0.763370 18 8 0 0.624296 -1.086007 -1.007303 19 8 0 2.745466 0.251176 -0.280868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.463864 1.530012 0.000000 4 C 2.862856 2.498263 1.484932 0.000000 5 C 2.408909 2.641346 2.489793 1.506239 0.000000 6 C 1.342957 2.407280 2.825669 2.475328 1.493762 7 H 3.899390 2.774965 2.128807 3.500757 4.612666 8 H 1.079945 2.241127 3.326433 3.890577 3.441440 9 H 2.215640 1.107890 2.229920 3.486116 3.748840 10 C 3.546037 2.510210 1.332605 2.508070 3.765039 11 C 4.152961 3.776050 2.501626 1.336562 2.493550 12 H 3.360680 3.745102 3.466823 2.195900 1.104358 13 H 2.158047 3.444339 3.850397 3.345075 2.225973 14 H 4.798805 4.624728 3.496013 2.131988 2.766804 15 H 4.839796 4.263645 2.795084 2.130248 3.496230 16 H 4.437892 3.517666 2.130700 2.813900 4.260371 17 S 3.010125 2.684744 3.075836 2.661780 1.881253 18 O 2.404787 1.446597 2.379765 2.872684 2.676130 19 O 3.440773 3.586416 4.317989 3.889205 2.688788 6 7 8 9 10 6 C 0.000000 7 H 4.695189 0.000000 8 H 2.159682 4.341937 0.000000 9 H 3.377300 2.516560 2.501011 0.000000 10 C 4.063675 1.081361 4.204782 2.706511 0.000000 11 C 3.617938 4.108892 5.149151 4.684809 3.029011 12 H 2.181723 5.585916 4.316584 4.852376 4.660983 13 H 1.083757 5.671874 2.598986 4.341850 5.038404 14 H 3.997076 5.187108 5.802719 5.608905 4.107056 15 H 4.506504 3.856484 5.776776 5.006070 2.819526 16 H 4.748798 1.803821 5.133892 3.787681 1.081555 17 S 2.675074 4.938587 3.958318 3.579940 4.301314 18 O 2.884856 3.734317 3.184613 2.014498 3.413255 19 O 2.993351 6.156946 4.158978 4.381644 5.595381 11 12 13 14 15 11 C 0.000000 12 H 2.671741 0.000000 13 H 4.306975 2.451482 0.000000 14 H 1.079472 2.489831 4.483944 0.000000 15 H 1.080402 3.751357 5.239176 1.803206 0.000000 16 H 2.831383 4.987530 5.655978 3.864075 2.255711 17 S 3.644609 2.491575 3.463023 3.980132 4.494132 18 O 4.074603 3.670355 3.882145 4.772266 4.669329 19 O 4.880291 2.999858 3.420982 5.047417 5.818631 16 17 18 19 16 H 0.000000 17 S 4.963651 0.000000 18 O 4.317599 1.696973 0.000000 19 O 6.322695 1.456237 2.610580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172629 -1.359473 1.336961 2 6 0 -0.401640 -1.457136 -0.053382 3 6 0 -1.526609 -0.428525 -0.185061 4 6 0 -1.070589 0.939622 0.168835 5 6 0 0.334056 0.961404 0.712207 6 6 0 0.541811 -0.125141 1.715992 7 1 0 -3.050079 -1.773532 -0.818951 8 1 0 0.279161 -2.258505 1.925750 9 1 0 -0.676252 -2.481188 -0.374827 10 6 0 -2.758574 -0.763036 -0.567427 11 6 0 -1.800201 2.049592 0.020411 12 1 0 0.654931 1.955690 1.070034 13 1 0 1.003785 0.125841 2.663682 14 1 0 -1.449858 3.034022 0.291368 15 1 0 -2.805287 2.049590 -0.375910 16 1 0 -3.569837 -0.053643 -0.658944 17 16 0 1.368945 0.430810 -0.766504 18 8 0 0.612137 -1.068518 -1.009350 19 8 0 2.733490 0.269134 -0.284318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657245 0.9801995 0.8640109 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2550779168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000469 0.000481 -0.000368 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340844323515E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110395 -0.000253358 0.000189124 2 6 0.000005585 -0.000069886 -0.000143342 3 6 0.000409205 -0.000108623 -0.000011045 4 6 -0.000627633 0.000766566 0.000052875 5 6 0.000229467 -0.000161763 -0.000126869 6 6 0.000133081 0.000211743 0.000152853 7 1 -0.000050836 -0.000032586 -0.000018906 8 1 0.000028002 -0.000016956 0.000014771 9 1 -0.000006559 -0.000062408 -0.000050748 10 6 -0.000354909 -0.000023198 -0.000062329 11 6 0.000627055 -0.001009554 0.000215494 12 1 0.000064107 0.000109673 0.000025144 13 1 0.000003089 0.000014013 0.000054139 14 1 -0.000241366 0.000255119 -0.000117888 15 1 -0.000122489 0.000343265 -0.000066156 16 1 -0.000040606 -0.000005833 -0.000018656 17 16 -0.000028819 -0.000018670 0.000011217 18 8 0.000050788 0.000028692 -0.000098054 19 8 0.000033234 0.000033764 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009554 RMS 0.000244093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488641 RMS 0.000109930 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-05 DEPred=-1.46D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0649D-02 Trust test= 1.10D+00 RLast= 2.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00850 0.01104 0.01223 0.01318 0.01759 Eigenvalues --- 0.01918 0.02028 0.02087 0.02161 0.02977 Eigenvalues --- 0.02977 0.04933 0.05133 0.05432 0.06974 Eigenvalues --- 0.07525 0.08075 0.10527 0.10649 0.12447 Eigenvalues --- 0.12665 0.14123 0.15974 0.15993 0.16000 Eigenvalues --- 0.16000 0.16023 0.18123 0.20529 0.21584 Eigenvalues --- 0.24931 0.24998 0.27794 0.28829 0.29840 Eigenvalues --- 0.31903 0.32211 0.32817 0.33366 0.34703 Eigenvalues --- 0.35514 0.35776 0.35813 0.35962 0.36000 Eigenvalues --- 0.36790 0.38256 0.52799 0.64597 0.82914 Eigenvalues --- 0.93155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.63962554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10833 -0.10833 Iteration 1 RMS(Cart)= 0.00114626 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 0.00026 -0.00016 0.00081 0.00065 2.84930 R2 2.53782 0.00029 -0.00008 0.00054 0.00046 2.53828 R3 2.04080 0.00002 0.00001 0.00009 0.00009 2.04089 R4 2.89130 0.00012 -0.00015 0.00038 0.00023 2.89153 R5 2.09361 0.00007 -0.00001 0.00024 0.00024 2.09384 R6 2.73367 0.00011 -0.00005 0.00020 0.00015 2.73383 R7 2.80611 0.00023 -0.00009 0.00094 0.00085 2.80697 R8 2.51826 0.00046 -0.00015 0.00068 0.00053 2.51879 R9 2.84638 0.00029 -0.00017 0.00100 0.00083 2.84721 R10 2.52574 -0.00049 -0.00003 -0.00106 -0.00109 2.52465 R11 2.82280 0.00013 -0.00017 0.00023 0.00006 2.82286 R12 2.08693 0.00013 -0.00010 0.00030 0.00019 2.08713 R13 3.55505 0.00002 -0.00018 -0.00023 -0.00041 3.55464 R14 2.04800 0.00005 0.00000 0.00016 0.00015 2.04815 R15 2.04348 0.00005 -0.00001 0.00014 0.00013 2.04361 R16 2.04384 0.00003 -0.00001 0.00007 0.00006 2.04390 R17 2.03991 0.00012 0.00020 0.00069 0.00089 2.04080 R18 2.04166 0.00014 0.00020 0.00074 0.00093 2.04260 R19 3.20681 0.00004 -0.00007 -0.00015 -0.00022 3.20659 R20 2.75189 0.00003 0.00000 0.00003 0.00002 2.75191 A1 2.00930 -0.00004 -0.00011 -0.00025 -0.00036 2.00894 A2 2.07887 0.00003 0.00006 0.00020 0.00026 2.07913 A3 2.19463 0.00001 0.00006 0.00002 0.00008 2.19471 A4 1.89223 -0.00001 -0.00007 -0.00030 -0.00037 1.89186 A5 2.00635 0.00000 -0.00003 0.00015 0.00012 2.00647 A6 1.90194 0.00002 0.00008 0.00052 0.00060 1.90255 A7 1.99785 0.00000 0.00003 0.00006 0.00009 1.99795 A8 1.85230 -0.00002 0.00002 -0.00007 -0.00005 1.85225 A9 1.80317 0.00001 -0.00002 -0.00033 -0.00035 1.80282 A10 1.95315 0.00006 0.00020 0.00055 0.00075 1.95390 A11 2.13610 0.00005 -0.00003 0.00014 0.00011 2.13622 A12 2.19391 -0.00011 -0.00017 -0.00070 -0.00087 2.19304 A13 1.96675 -0.00010 -0.00033 -0.00105 -0.00138 1.96537 A14 2.17858 0.00002 0.00015 0.00039 0.00053 2.17911 A15 2.13781 0.00007 0.00019 0.00064 0.00082 2.13864 A16 1.94078 0.00003 0.00011 0.00004 0.00014 1.94092 A17 1.98325 -0.00002 -0.00017 -0.00024 -0.00041 1.98284 A18 1.79812 0.00000 0.00002 0.00036 0.00038 1.79850 A19 1.97877 -0.00003 -0.00008 -0.00024 -0.00032 1.97844 A20 1.81990 0.00003 0.00021 0.00074 0.00095 1.82085 A21 1.92706 0.00000 -0.00004 -0.00053 -0.00057 1.92649 A22 2.02713 -0.00002 0.00000 -0.00016 -0.00015 2.02698 A23 2.18565 0.00001 0.00000 0.00008 0.00008 2.18573 A24 2.06969 0.00001 -0.00001 0.00010 0.00010 2.06978 A25 2.15379 0.00003 -0.00002 0.00019 0.00017 2.15396 A26 2.15685 0.00002 0.00001 0.00015 0.00015 2.15700 A27 1.97255 -0.00005 0.00001 -0.00034 -0.00033 1.97222 A28 2.15592 0.00024 0.00038 0.00217 0.00255 2.15847 A29 2.15145 0.00023 0.00033 0.00202 0.00235 2.15380 A30 1.97578 -0.00047 -0.00072 -0.00415 -0.00487 1.97091 A31 1.68740 0.00007 -0.00006 0.00013 0.00007 1.68748 A32 1.86138 -0.00001 -0.00005 0.00001 -0.00004 1.86135 A33 1.94678 0.00001 0.00005 0.00047 0.00052 1.94729 A34 2.04353 0.00000 -0.00006 -0.00007 -0.00013 2.04340 D1 -0.91234 -0.00004 0.00023 -0.00090 -0.00067 -0.91301 D2 3.11014 -0.00003 0.00027 -0.00084 -0.00057 3.10957 D3 1.09642 -0.00006 0.00026 -0.00087 -0.00061 1.09581 D4 2.25732 0.00000 -0.00021 0.00007 -0.00014 2.25718 D5 -0.00338 0.00001 -0.00017 0.00013 -0.00004 -0.00342 D6 -2.01711 -0.00002 -0.00018 0.00010 -0.00008 -2.01718 D7 -0.00215 0.00002 -0.00037 0.00101 0.00064 -0.00151 D8 -3.10219 0.00003 -0.00027 0.00014 -0.00013 -3.10231 D9 3.10924 -0.00002 0.00010 -0.00003 0.00007 3.10930 D10 0.00920 -0.00002 0.00020 -0.00090 -0.00070 0.00849 D11 0.94674 0.00003 0.00030 -0.00041 -0.00011 0.94663 D12 -2.18826 0.00002 0.00040 0.00067 0.00108 -2.18718 D13 -3.07102 0.00003 0.00023 -0.00042 -0.00020 -3.07122 D14 0.07716 0.00002 0.00033 0.00066 0.00099 0.07815 D15 -1.09419 0.00002 0.00023 -0.00083 -0.00060 -1.09480 D16 2.05399 0.00001 0.00033 0.00025 0.00058 2.05457 D17 -0.92433 0.00001 -0.00005 -0.00067 -0.00072 -0.92506 D18 1.11008 0.00000 -0.00008 -0.00080 -0.00088 1.10920 D19 -3.06537 -0.00001 -0.00005 -0.00092 -0.00097 -3.06634 D20 -0.10927 0.00002 -0.00035 0.00150 0.00115 -0.10812 D21 3.02185 -0.00004 0.00027 -0.00124 -0.00096 3.02089 D22 3.02547 0.00002 -0.00046 0.00038 -0.00008 3.02539 D23 -0.12659 -0.00003 0.00016 -0.00236 -0.00219 -0.12879 D24 -0.00975 0.00000 -0.00006 -0.00061 -0.00067 -0.01043 D25 3.13235 0.00001 -0.00009 -0.00044 -0.00053 3.13182 D26 3.13937 0.00000 0.00006 0.00062 0.00068 3.14005 D27 -0.00171 0.00000 0.00003 0.00079 0.00082 -0.00089 D28 -0.78781 -0.00008 0.00008 -0.00182 -0.00174 -0.78956 D29 -3.04558 -0.00005 0.00025 -0.00131 -0.00106 -3.04664 D30 1.15245 -0.00003 0.00037 -0.00077 -0.00040 1.15205 D31 2.36397 -0.00002 -0.00053 0.00085 0.00032 2.36429 D32 0.10620 0.00000 -0.00036 0.00136 0.00100 0.10720 D33 -1.97895 0.00002 -0.00024 0.00189 0.00165 -1.97730 D34 3.13388 0.00008 -0.00036 0.00382 0.00346 3.13734 D35 0.00183 -0.00002 -0.00017 -0.00096 -0.00113 0.00070 D36 -0.01916 0.00001 0.00032 0.00081 0.00113 -0.01803 D37 3.13197 -0.00008 0.00051 -0.00397 -0.00346 3.12851 D38 0.88378 0.00004 0.00042 0.00057 0.00099 0.88477 D39 -2.29647 0.00003 0.00033 0.00138 0.00171 -2.29476 D40 -3.13926 0.00002 0.00021 0.00006 0.00027 -3.13900 D41 -0.03633 0.00001 0.00011 0.00087 0.00098 -0.03534 D42 -1.04254 0.00002 0.00025 -0.00024 0.00001 -1.04253 D43 2.06040 0.00001 0.00016 0.00057 0.00072 2.06112 D44 -1.01991 -0.00002 -0.00024 -0.00113 -0.00137 -1.02128 D45 -3.02515 -0.00005 -0.00026 -0.00169 -0.00194 -3.02709 D46 1.00851 0.00003 -0.00004 -0.00066 -0.00070 1.00781 D47 -0.99673 -0.00001 -0.00005 -0.00122 -0.00127 -0.99800 D48 3.13965 0.00001 -0.00003 -0.00079 -0.00082 3.13883 D49 1.13441 -0.00003 -0.00005 -0.00134 -0.00139 1.13302 D50 -0.06930 0.00000 -0.00003 0.00110 0.00108 -0.06822 D51 1.86589 0.00002 -0.00009 0.00130 0.00121 1.86710 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.005030 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-3.553737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183887 -1.379167 1.339252 2 6 0 -0.389236 -1.475611 -0.052019 3 6 0 -1.514175 -0.446728 -0.183242 4 6 0 -1.059263 0.921771 0.172602 5 6 0 0.346002 0.942089 0.715650 6 6 0 0.553295 -0.144890 1.719106 7 1 0 -3.038314 -1.791096 -0.818269 8 1 0 0.289951 -2.278609 1.927591 9 1 0 -0.663632 -2.499442 -0.374778 10 6 0 -2.746510 -0.780866 -0.565723 11 6 0 -1.788277 2.031428 0.024084 12 1 0 0.667316 1.936091 1.074187 13 1 0 1.014453 0.105704 2.667387 14 1 0 -1.439443 3.017468 0.293005 15 1 0 -2.792888 2.034485 -0.374769 16 1 0 -3.557861 -0.071425 -0.656473 17 16 0 1.380583 0.413400 -0.763681 18 8 0 0.624899 -1.086218 -1.007415 19 8 0 2.745577 0.253143 -0.282257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507782 0.000000 3 C 2.463909 1.530133 0.000000 4 C 2.863706 2.499366 1.485382 0.000000 5 C 2.409023 2.641054 2.489393 1.506680 0.000000 6 C 1.343201 2.407502 2.825679 2.475840 1.493793 7 H 3.899636 2.775659 2.129221 3.501159 4.612678 8 H 1.079995 2.241642 3.326601 3.891375 3.441634 9 H 2.216123 1.108015 2.230189 3.487241 3.748670 10 C 3.546001 2.510638 1.332888 2.508167 3.764854 11 C 4.153463 3.776563 2.501874 1.335986 2.494007 12 H 3.360789 3.744910 3.466678 2.196082 1.104460 13 H 2.158384 3.444716 3.850354 3.345178 2.226128 14 H 4.802107 4.627066 3.497578 2.133303 2.770134 15 H 4.842735 4.266437 2.797893 2.131479 3.497853 16 H 4.437768 3.518137 2.131069 2.813680 4.260291 17 S 3.011263 2.684601 3.075118 2.662314 1.881034 18 O 2.405651 1.446678 2.379883 2.874171 2.675961 19 O 3.443252 3.587290 4.317998 3.889829 2.688573 6 7 8 9 10 6 C 0.000000 7 H 4.695520 0.000000 8 H 2.159993 4.342207 0.000000 9 H 3.377746 2.517450 2.501797 0.000000 10 C 4.063695 1.081431 4.204753 2.707092 0.000000 11 C 3.618344 4.108995 5.149640 4.685371 3.029040 12 H 2.181606 5.586144 4.316758 4.852306 4.661049 13 H 1.083837 5.672086 2.599451 4.342524 5.038239 14 H 4.000659 5.187833 5.806127 5.611071 4.107698 15 H 4.508983 3.859015 5.779925 5.009014 2.822200 16 H 4.748723 1.803711 5.133683 3.788295 1.081587 17 S 2.675878 4.938566 3.959714 3.579764 4.300972 18 O 2.885332 3.735205 3.185632 2.014384 3.413903 19 O 2.994993 6.157890 4.162126 4.382692 5.595762 11 12 13 14 15 11 C 0.000000 12 H 2.672403 0.000000 13 H 4.307059 2.451348 0.000000 14 H 1.079943 2.493603 4.487501 0.000000 15 H 1.080897 3.752622 5.241255 1.801109 0.000000 16 H 2.831357 4.987728 5.655570 3.863996 2.258185 17 S 3.644209 2.491003 3.464239 3.981244 4.494110 18 O 4.075184 3.670043 3.882860 4.774185 4.671220 19 O 4.879751 2.998570 3.423292 5.048446 5.818619 16 17 18 19 16 H 0.000000 17 S 4.963343 0.000000 18 O 4.318384 1.696855 0.000000 19 O 6.322872 1.456249 2.610942 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171745 -1.361143 1.336754 2 6 0 -0.401395 -1.457484 -0.054518 3 6 0 -1.526150 -0.428400 -0.185741 4 6 0 -1.070993 0.940018 0.170103 5 6 0 0.334275 0.960085 0.713151 6 6 0 0.541374 -0.126932 1.716607 7 1 0 -3.050529 -1.772496 -0.820767 8 1 0 0.277649 -2.260603 1.925093 9 1 0 -0.675973 -2.481266 -0.377276 10 6 0 -2.758545 -0.762318 -0.568222 11 6 0 -1.799809 2.049805 0.021586 12 1 0 0.655767 1.954029 1.071688 13 1 0 1.002577 0.123580 2.664888 14 1 0 -1.450799 3.035783 0.290507 15 1 0 -2.804420 2.053041 -0.377268 16 1 0 -3.569769 -0.052732 -0.658972 17 16 0 1.368762 0.431211 -0.766180 18 8 0 0.612810 -1.068272 -1.009914 19 8 0 2.733727 0.270710 -0.284755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648450 0.9800940 0.8639095 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2239207077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000351 0.000063 0.000016 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340877110515E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008593 0.000030267 0.000013971 2 6 -0.000030270 0.000028093 -0.000047531 3 6 -0.000024945 -0.000034964 0.000057702 4 6 -0.000056281 -0.000006810 -0.000019920 5 6 0.000010426 0.000030163 -0.000027399 6 6 -0.000007812 -0.000060880 0.000018229 7 1 -0.000003808 0.000006229 -0.000007977 8 1 0.000002122 0.000031176 -0.000027251 9 1 -0.000005324 0.000006884 0.000000069 10 6 -0.000020495 0.000011179 0.000002181 11 6 0.000148124 -0.000083430 -0.000168363 12 1 0.000040821 0.000090509 0.000026063 13 1 -0.000009972 -0.000008861 -0.000006248 14 1 -0.000097420 -0.000075248 0.000036179 15 1 0.000049065 0.000040692 0.000102250 16 1 0.000006477 -0.000004305 -0.000002034 17 16 -0.000018808 0.000013194 0.000010901 18 8 -0.000003068 -0.000019008 0.000030056 19 8 0.000012575 0.000005120 0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168363 RMS 0.000046547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149112 RMS 0.000031096 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.28D-06 DEPred=-3.55D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2567D-02 Trust test= 9.23D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00849 0.01101 0.01228 0.01317 0.01756 Eigenvalues --- 0.01913 0.02052 0.02092 0.02418 0.02976 Eigenvalues --- 0.02978 0.04938 0.05136 0.05437 0.06962 Eigenvalues --- 0.07368 0.08075 0.09815 0.10693 0.12160 Eigenvalues --- 0.12460 0.14138 0.15980 0.15993 0.16000 Eigenvalues --- 0.16005 0.16023 0.18190 0.21100 0.21586 Eigenvalues --- 0.24882 0.25003 0.27747 0.28807 0.29912 Eigenvalues --- 0.31940 0.32300 0.32856 0.33380 0.35143 Eigenvalues --- 0.35566 0.35811 0.35816 0.35962 0.36106 Eigenvalues --- 0.36964 0.38215 0.52876 0.64519 0.81102 Eigenvalues --- 0.93153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.56790631D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91202 0.13231 -0.04433 Iteration 1 RMS(Cart)= 0.00047922 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84930 0.00000 -0.00012 0.00017 0.00005 2.84934 R2 2.53828 -0.00003 -0.00007 0.00008 0.00001 2.53829 R3 2.04089 -0.00004 0.00000 -0.00008 -0.00009 2.04080 R4 2.89153 -0.00004 -0.00008 -0.00006 -0.00014 2.89139 R5 2.09384 -0.00001 -0.00002 0.00004 0.00001 2.09386 R6 2.73383 -0.00001 -0.00003 0.00003 0.00000 2.73382 R7 2.80697 -0.00003 -0.00011 0.00016 0.00005 2.80701 R8 2.51879 0.00002 -0.00011 0.00019 0.00008 2.51887 R9 2.84721 0.00000 -0.00014 0.00032 0.00018 2.84739 R10 2.52465 -0.00015 0.00009 -0.00037 -0.00028 2.52437 R11 2.82286 0.00002 -0.00008 0.00018 0.00010 2.82296 R12 2.08713 0.00010 -0.00006 0.00035 0.00029 2.08742 R13 3.55464 -0.00003 -0.00004 -0.00014 -0.00018 3.55446 R14 2.04815 -0.00001 -0.00002 0.00000 -0.00001 2.04814 R15 2.04361 0.00000 -0.00001 0.00002 0.00001 2.04362 R16 2.04390 -0.00001 -0.00001 0.00000 -0.00001 2.04389 R17 2.04080 -0.00009 0.00000 -0.00011 -0.00010 2.04069 R18 2.04260 -0.00008 0.00000 -0.00008 -0.00008 2.04252 R19 3.20659 0.00003 -0.00001 0.00004 0.00003 3.20663 R20 2.75191 0.00001 0.00000 0.00002 0.00002 2.75193 A1 2.00894 0.00003 -0.00001 0.00009 0.00007 2.00901 A2 2.07913 -0.00002 0.00000 -0.00004 -0.00004 2.07909 A3 2.19471 -0.00001 0.00002 -0.00005 -0.00003 2.19468 A4 1.89186 -0.00001 0.00000 -0.00019 -0.00019 1.89167 A5 2.00647 0.00001 -0.00002 0.00010 0.00008 2.00655 A6 1.90255 -0.00003 -0.00002 -0.00007 -0.00009 1.90245 A7 1.99795 -0.00001 0.00000 -0.00001 -0.00001 1.99794 A8 1.85225 0.00003 0.00001 0.00019 0.00020 1.85245 A9 1.80282 0.00001 0.00002 0.00000 0.00002 1.80284 A10 1.95390 -0.00004 0.00001 -0.00008 -0.00006 1.95383 A11 2.13622 0.00005 -0.00002 0.00021 0.00019 2.13640 A12 2.19304 -0.00001 0.00001 -0.00013 -0.00012 2.19292 A13 1.96537 0.00006 -0.00001 0.00013 0.00012 1.96549 A14 2.17911 -0.00003 0.00001 -0.00007 -0.00006 2.17905 A15 2.13864 -0.00004 0.00000 -0.00006 -0.00006 2.13858 A16 1.94092 -0.00004 0.00003 -0.00018 -0.00015 1.94077 A17 1.98284 0.00003 -0.00003 0.00018 0.00015 1.98299 A18 1.79850 -0.00001 -0.00003 -0.00007 -0.00010 1.79840 A19 1.97844 0.00002 -0.00001 0.00011 0.00010 1.97855 A20 1.82085 0.00000 0.00000 0.00003 0.00003 1.82088 A21 1.92649 0.00000 0.00003 -0.00010 -0.00006 1.92643 A22 2.02698 -0.00001 0.00001 -0.00001 0.00001 2.02699 A23 2.18573 0.00000 -0.00001 -0.00004 -0.00005 2.18569 A24 2.06978 0.00001 -0.00001 0.00005 0.00004 2.06982 A25 2.15396 0.00001 -0.00002 0.00009 0.00007 2.15403 A26 2.15700 -0.00001 -0.00001 0.00000 -0.00001 2.15699 A27 1.97222 0.00000 0.00003 -0.00010 -0.00006 1.97216 A28 2.15847 0.00003 -0.00007 0.00053 0.00046 2.15893 A29 2.15380 0.00004 -0.00007 0.00056 0.00049 2.15429 A30 1.97091 -0.00006 0.00013 -0.00111 -0.00098 1.96993 A31 1.68748 0.00000 -0.00003 0.00006 0.00003 1.68750 A32 1.86135 -0.00002 -0.00002 -0.00003 -0.00004 1.86131 A33 1.94729 0.00002 -0.00003 0.00015 0.00012 1.94742 A34 2.04340 0.00001 -0.00001 0.00010 0.00009 2.04349 D1 -0.91301 -0.00001 0.00015 -0.00028 -0.00013 -0.91314 D2 3.10957 0.00000 0.00016 -0.00018 -0.00002 3.10955 D3 1.09581 0.00000 0.00016 -0.00019 -0.00004 1.09577 D4 2.25718 -0.00001 -0.00007 0.00001 -0.00006 2.25712 D5 -0.00342 0.00000 -0.00007 0.00011 0.00005 -0.00337 D6 -2.01718 0.00000 -0.00007 0.00010 0.00003 -2.01715 D7 -0.00151 -0.00002 -0.00021 0.00007 -0.00014 -0.00164 D8 -3.10231 -0.00001 -0.00010 -0.00007 -0.00017 -3.10248 D9 3.10930 -0.00001 0.00003 -0.00024 -0.00021 3.10909 D10 0.00849 -0.00001 0.00014 -0.00038 -0.00024 0.00826 D11 0.94663 0.00000 0.00013 0.00031 0.00045 0.94708 D12 -2.18718 -0.00001 0.00007 0.00010 0.00018 -2.18701 D13 -3.07122 0.00000 0.00011 0.00028 0.00039 -3.07083 D14 0.07815 -0.00001 0.00005 0.00007 0.00012 0.07827 D15 -1.09480 0.00002 0.00015 0.00039 0.00054 -1.09426 D16 2.05457 0.00001 0.00008 0.00019 0.00027 2.05484 D17 -0.92506 0.00000 0.00004 0.00004 0.00008 -0.92498 D18 1.10920 -0.00001 0.00004 -0.00012 -0.00008 1.10912 D19 -3.06634 0.00000 0.00006 -0.00004 0.00002 -3.06632 D20 -0.10812 -0.00001 -0.00025 -0.00031 -0.00056 -0.10868 D21 3.02089 0.00000 0.00020 -0.00021 -0.00002 3.02087 D22 3.02539 0.00000 -0.00018 -0.00009 -0.00027 3.02511 D23 -0.12879 0.00001 0.00026 0.00001 0.00027 -0.12852 D24 -0.01043 0.00000 0.00003 -0.00007 -0.00004 -0.01047 D25 3.13182 0.00001 0.00001 0.00023 0.00024 3.13206 D26 3.14005 -0.00001 -0.00004 -0.00031 -0.00035 3.13970 D27 -0.00089 0.00000 -0.00006 -0.00001 -0.00007 -0.00096 D28 -0.78956 0.00001 0.00019 0.00019 0.00038 -0.78918 D29 -3.04664 0.00000 0.00020 0.00005 0.00024 -3.04640 D30 1.15205 0.00000 0.00019 0.00012 0.00030 1.15235 D31 2.36429 0.00000 -0.00025 0.00010 -0.00015 2.36414 D32 0.10720 -0.00001 -0.00024 -0.00005 -0.00028 0.10691 D33 -1.97730 -0.00001 -0.00024 0.00002 -0.00022 -1.97752 D34 3.13734 -0.00007 -0.00045 -0.00241 -0.00286 3.13448 D35 0.00070 0.00006 0.00003 0.00201 0.00204 0.00274 D36 -0.01803 -0.00006 0.00003 -0.00230 -0.00227 -0.02030 D37 3.12851 0.00007 0.00051 0.00212 0.00263 3.13114 D38 0.88477 -0.00002 0.00009 -0.00013 -0.00004 0.88473 D39 -2.29476 -0.00002 -0.00002 0.00000 -0.00002 -2.29478 D40 -3.13900 0.00000 0.00006 0.00005 0.00012 -3.13888 D41 -0.03534 0.00000 -0.00004 0.00018 0.00014 -0.03520 D42 -1.04253 0.00001 0.00010 0.00001 0.00012 -1.04242 D43 2.06112 0.00000 0.00000 0.00014 0.00014 2.06126 D44 -1.02128 0.00004 0.00002 0.00012 0.00014 -1.02114 D45 -3.02709 0.00003 0.00007 -0.00006 0.00001 -3.02708 D46 1.00781 -0.00001 0.00005 -0.00010 -0.00006 1.00775 D47 -0.99800 -0.00002 0.00009 -0.00027 -0.00018 -0.99819 D48 3.13883 0.00001 0.00006 -0.00001 0.00005 3.13888 D49 1.13302 0.00000 0.00010 -0.00018 -0.00008 1.13294 D50 -0.06822 0.00002 -0.00011 0.00009 -0.00001 -0.06823 D51 1.86710 0.00000 -0.00014 0.00013 -0.00001 1.86709 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002293 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-4.967958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183733 -1.379027 1.339228 2 6 0 -0.389192 -1.475683 -0.052138 3 6 0 -1.514093 -0.446871 -0.183368 4 6 0 -1.058958 0.921723 0.171928 5 6 0 0.346271 0.942180 0.715327 6 6 0 0.553161 -0.144732 1.719021 7 1 0 -3.038653 -1.791005 -0.818154 8 1 0 0.289709 -2.278369 1.927650 9 1 0 -0.663589 -2.499534 -0.374854 10 6 0 -2.746576 -0.780833 -0.565674 11 6 0 -1.787894 2.031231 0.023255 12 1 0 0.667710 1.936358 1.073738 13 1 0 1.014043 0.105900 2.667419 14 1 0 -1.440358 3.017182 0.293956 15 1 0 -2.793269 2.034501 -0.373556 16 1 0 -3.557749 -0.071219 -0.656576 17 16 0 1.380991 0.413160 -0.763665 18 8 0 0.625173 -1.086420 -1.007342 19 8 0 2.745903 0.252986 -0.281957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507808 0.000000 3 C 2.463702 1.530058 0.000000 4 C 2.863621 2.499269 1.485406 0.000000 5 C 2.409081 2.641206 2.489592 1.506775 0.000000 6 C 1.343207 2.407585 2.825581 2.475833 1.493847 7 H 3.899717 2.775941 2.129303 3.501192 4.612978 8 H 1.079947 2.241600 3.326331 3.891279 3.441636 9 H 2.216206 1.108021 2.230124 3.487161 3.748827 10 C 3.545871 2.510735 1.332930 2.508149 3.765028 11 C 4.153187 3.776308 2.501730 1.335837 2.493924 12 H 3.361026 3.745219 3.467039 2.196390 1.104614 13 H 2.158358 3.444773 3.850196 3.345202 2.226196 14 H 4.801762 4.627155 3.497562 2.133379 2.770421 15 H 4.842349 4.266648 2.798154 2.131586 3.497934 16 H 4.437599 3.518184 2.131096 2.813593 4.260336 17 S 3.011232 2.684687 3.075371 2.662202 1.880937 18 O 2.405593 1.446678 2.380003 2.873954 2.675928 19 O 3.443316 3.587469 4.318227 3.889755 2.688457 6 7 8 9 10 6 C 0.000000 7 H 4.695593 0.000000 8 H 2.159940 4.342229 0.000000 9 H 3.377852 2.517828 2.501842 0.000000 10 C 4.063584 1.081435 4.204557 2.707246 0.000000 11 C 3.618145 4.108753 5.149350 4.685125 3.028798 12 H 2.181844 5.586556 4.316940 4.852620 4.661346 13 H 1.083830 5.672019 2.599356 4.342598 5.037999 14 H 4.000328 5.187485 5.805596 5.611135 4.107322 15 H 4.508494 3.859063 5.779372 5.009293 2.822268 16 H 4.748520 1.803672 5.133484 3.788436 1.081581 17 S 2.675869 4.939085 3.959596 3.579842 4.301352 18 O 2.885311 3.735753 3.185507 2.014408 3.414256 19 O 2.995031 6.158449 4.162092 4.382880 5.596124 11 12 13 14 15 11 C 0.000000 12 H 2.672547 0.000000 13 H 4.306896 2.451600 0.000000 14 H 1.079889 2.494031 4.486978 0.000000 15 H 1.080855 3.752688 5.240482 1.800446 0.000000 16 H 2.831051 4.987871 5.655227 3.863299 2.258004 17 S 3.644068 2.490974 3.464303 3.982399 4.495039 18 O 4.074896 3.670135 3.882875 4.774866 4.671999 19 O 4.879614 2.998422 3.423419 5.049479 5.819331 16 17 18 19 16 H 0.000000 17 S 4.963591 0.000000 18 O 4.318623 1.696874 0.000000 19 O 6.323091 1.456257 2.611071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171398 -1.360935 1.336819 2 6 0 -0.401548 -1.457474 -0.054548 3 6 0 -1.526237 -0.428431 -0.185778 4 6 0 -1.070823 0.940069 0.169518 5 6 0 0.334411 0.960238 0.712917 6 6 0 0.541078 -0.126715 1.716611 7 1 0 -3.051073 -1.772253 -0.820564 8 1 0 0.277189 -2.260299 1.925240 9 1 0 -0.676154 -2.481269 -0.377263 10 6 0 -2.758789 -0.762142 -0.568084 11 6 0 -1.799532 2.049727 0.020845 12 1 0 0.656053 1.954351 1.071328 13 1 0 1.002011 0.123821 2.665009 14 1 0 -1.451793 3.035606 0.291546 15 1 0 -2.804906 2.053202 -0.375965 16 1 0 -3.569817 -0.052361 -0.658986 17 16 0 1.369022 0.431007 -0.766075 18 8 0 0.612897 -1.068419 -1.009752 19 8 0 2.733902 0.270553 -0.284367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650230 0.9800412 0.8638594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2227659140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000045 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879570871E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014048 0.000039564 0.000003447 2 6 -0.000003243 0.000014334 -0.000016293 3 6 -0.000057386 -0.000001810 -0.000033738 4 6 0.000057394 -0.000107599 0.000024968 5 6 -0.000014523 0.000036231 -0.000027084 6 6 -0.000015082 -0.000033746 -0.000011276 7 1 0.000003537 0.000006602 0.000006127 8 1 0.000000215 0.000010806 -0.000010405 9 1 0.000001899 0.000009317 0.000003534 10 6 0.000036246 0.000013903 0.000002136 11 6 -0.000089589 0.000055826 0.000117363 12 1 0.000001048 0.000013587 0.000005269 13 1 -0.000005600 -0.000003522 -0.000009059 14 1 0.000012157 -0.000042590 -0.000058572 15 1 0.000065988 0.000000174 -0.000032519 16 1 0.000005405 -0.000001576 0.000005197 17 16 -0.000004140 0.000011030 -0.000000967 18 8 -0.000016064 -0.000018062 0.000027120 19 8 0.000007689 -0.000002468 0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117363 RMS 0.000033908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051543 RMS 0.000016932 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.46D-07 DEPred=-4.97D-07 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00846 0.01107 0.01228 0.01317 0.01753 Eigenvalues --- 0.01907 0.02050 0.02090 0.02971 0.02977 Eigenvalues --- 0.04345 0.04949 0.05143 0.05443 0.06911 Eigenvalues --- 0.07145 0.08077 0.09285 0.10715 0.11795 Eigenvalues --- 0.12461 0.14136 0.15974 0.15993 0.15999 Eigenvalues --- 0.16001 0.16024 0.18141 0.20573 0.21592 Eigenvalues --- 0.24810 0.25027 0.27880 0.28834 0.29887 Eigenvalues --- 0.31922 0.32280 0.32837 0.33203 0.35186 Eigenvalues --- 0.35527 0.35769 0.35814 0.35961 0.35967 Eigenvalues --- 0.36609 0.38200 0.52946 0.65290 0.81562 Eigenvalues --- 0.93136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.97325108D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67957 0.31254 -0.00447 0.01236 Iteration 1 RMS(Cart)= 0.00026627 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 -0.00001 0.00000 -0.00003 -0.00003 2.84931 R2 2.53829 -0.00004 0.00000 -0.00007 -0.00006 2.53823 R3 2.04080 -0.00001 0.00003 -0.00007 -0.00004 2.04076 R4 2.89139 -0.00001 0.00006 -0.00014 -0.00008 2.89131 R5 2.09386 -0.00001 -0.00001 -0.00002 -0.00003 2.09383 R6 2.73382 -0.00002 0.00000 -0.00006 -0.00005 2.73377 R7 2.80701 -0.00003 -0.00001 -0.00008 -0.00010 2.80692 R8 2.51887 -0.00005 -0.00001 -0.00006 -0.00007 2.51880 R9 2.84739 -0.00004 -0.00004 -0.00005 -0.00010 2.84729 R10 2.52437 0.00001 0.00010 -0.00005 0.00005 2.52442 R11 2.82296 -0.00001 -0.00001 -0.00001 -0.00002 2.82294 R12 2.08742 0.00001 -0.00008 0.00014 0.00006 2.08748 R13 3.55446 -0.00001 0.00008 -0.00010 -0.00002 3.55444 R14 2.04814 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R15 2.04362 -0.00001 0.00000 -0.00002 -0.00002 2.04359 R16 2.04389 -0.00001 0.00000 -0.00002 -0.00001 2.04388 R17 2.04069 -0.00005 0.00000 -0.00014 -0.00014 2.04055 R18 2.04252 -0.00005 0.00000 -0.00014 -0.00014 2.04238 R19 3.20663 0.00001 0.00000 0.00004 0.00003 3.20666 R20 2.75193 0.00001 0.00000 0.00001 0.00001 2.75193 A1 2.00901 0.00001 -0.00001 0.00008 0.00007 2.00909 A2 2.07909 -0.00001 0.00001 -0.00005 -0.00005 2.07904 A3 2.19468 0.00000 0.00000 -0.00003 -0.00002 2.19466 A4 1.89167 0.00000 0.00007 -0.00006 0.00001 1.89168 A5 2.00655 0.00001 -0.00002 0.00004 0.00001 2.00656 A6 1.90245 -0.00001 0.00002 -0.00011 -0.00010 1.90236 A7 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A8 1.85245 0.00001 -0.00007 0.00012 0.00005 1.85250 A9 1.80284 0.00000 0.00000 0.00003 0.00002 1.80286 A10 1.95383 -0.00003 -0.00001 -0.00010 -0.00011 1.95373 A11 2.13640 0.00002 -0.00006 0.00014 0.00008 2.13648 A12 2.19292 0.00000 0.00006 -0.00004 0.00003 2.19295 A13 1.96549 0.00004 0.00001 0.00021 0.00022 1.96571 A14 2.17905 -0.00001 0.00000 -0.00006 -0.00007 2.17899 A15 2.13858 -0.00004 -0.00001 -0.00014 -0.00015 2.13842 A16 1.94077 -0.00002 0.00004 -0.00017 -0.00014 1.94063 A17 1.98299 0.00001 -0.00003 0.00009 0.00006 1.98305 A18 1.79840 0.00000 0.00003 -0.00002 0.00000 1.79840 A19 1.97855 0.00001 -0.00002 0.00009 0.00007 1.97861 A20 1.82088 0.00000 -0.00004 -0.00001 -0.00005 1.82082 A21 1.92643 0.00000 0.00003 0.00002 0.00005 1.92648 A22 2.02699 0.00000 0.00000 0.00001 0.00000 2.02699 A23 2.18569 0.00000 0.00001 -0.00003 -0.00001 2.18567 A24 2.06982 0.00000 -0.00001 0.00002 0.00001 2.06983 A25 2.15403 0.00000 -0.00002 0.00002 0.00000 2.15403 A26 2.15699 0.00000 0.00000 -0.00002 -0.00002 2.15697 A27 1.97216 0.00000 0.00002 0.00000 0.00002 1.97218 A28 2.15893 -0.00001 -0.00021 0.00015 -0.00006 2.15887 A29 2.15429 0.00000 -0.00021 0.00019 -0.00002 2.15427 A30 1.96993 0.00001 0.00043 -0.00033 0.00010 1.97003 A31 1.68750 -0.00001 0.00000 0.00001 0.00000 1.68751 A32 1.86131 0.00000 0.00002 -0.00004 -0.00002 1.86128 A33 1.94742 0.00001 -0.00005 0.00003 -0.00001 1.94740 A34 2.04349 0.00001 -0.00002 0.00005 0.00003 2.04352 D1 -0.91314 0.00000 0.00002 0.00000 0.00002 -0.91312 D2 3.10955 0.00000 -0.00002 0.00002 0.00000 3.10955 D3 1.09577 0.00001 -0.00001 0.00004 0.00003 1.09580 D4 2.25712 0.00000 0.00004 -0.00001 0.00004 2.25716 D5 -0.00337 0.00000 0.00000 0.00001 0.00001 -0.00336 D6 -2.01715 0.00000 0.00001 0.00003 0.00004 -2.01711 D7 -0.00164 -0.00001 0.00008 -0.00012 -0.00004 -0.00168 D8 -3.10248 -0.00001 0.00009 -0.00012 -0.00003 -3.10251 D9 3.10909 0.00000 0.00006 -0.00011 -0.00006 3.10904 D10 0.00826 0.00000 0.00006 -0.00011 -0.00005 0.00821 D11 0.94708 -0.00001 -0.00018 0.00007 -0.00010 0.94698 D12 -2.18701 -0.00001 -0.00011 -0.00002 -0.00014 -2.18714 D13 -3.07083 -0.00001 -0.00015 0.00007 -0.00007 -3.07091 D14 0.07827 0.00000 -0.00008 -0.00003 -0.00011 0.07816 D15 -1.09426 0.00000 -0.00019 0.00018 -0.00002 -1.09427 D16 2.05484 0.00000 -0.00013 0.00008 -0.00005 2.05479 D17 -0.92498 0.00000 -0.00001 0.00003 0.00001 -0.92497 D18 1.10912 0.00000 0.00004 -0.00004 0.00000 1.10912 D19 -3.06632 0.00000 0.00001 0.00003 0.00003 -3.06629 D20 -0.10868 0.00001 0.00021 -0.00014 0.00007 -0.10860 D21 3.02087 0.00000 -0.00002 -0.00028 -0.00030 3.02058 D22 3.02511 0.00000 0.00014 -0.00003 0.00011 3.02522 D23 -0.12852 -0.00001 -0.00009 -0.00017 -0.00026 -0.12878 D24 -0.01047 0.00000 0.00003 0.00004 0.00006 -0.01040 D25 3.13206 -0.00001 -0.00006 0.00001 -0.00005 3.13201 D26 3.13970 0.00001 0.00010 -0.00007 0.00003 3.13972 D27 -0.00096 0.00000 0.00001 -0.00010 -0.00009 -0.00105 D28 -0.78918 0.00000 -0.00012 0.00011 -0.00001 -0.78918 D29 -3.04640 0.00000 -0.00010 0.00007 -0.00003 -3.04643 D30 1.15235 -0.00001 -0.00014 0.00002 -0.00012 1.15223 D31 2.36414 0.00001 0.00011 0.00025 0.00035 2.36449 D32 0.10691 0.00001 0.00012 0.00020 0.00033 0.10724 D33 -1.97752 0.00000 0.00009 0.00015 0.00024 -1.97728 D34 3.13448 0.00005 0.00093 0.00025 0.00118 3.13567 D35 0.00274 -0.00004 -0.00062 -0.00021 -0.00084 0.00190 D36 -0.02030 0.00004 0.00068 0.00010 0.00078 -0.01952 D37 3.13114 -0.00005 -0.00087 -0.00037 -0.00124 3.12990 D38 0.88473 -0.00001 -0.00004 -0.00003 -0.00007 0.88466 D39 -2.29478 -0.00001 -0.00005 -0.00003 -0.00008 -2.29486 D40 -3.13888 0.00000 -0.00006 0.00002 -0.00004 -3.13892 D41 -0.03520 0.00000 -0.00007 0.00001 -0.00005 -0.03525 D42 -1.04242 0.00000 -0.00007 0.00008 0.00001 -1.04240 D43 2.06126 0.00000 -0.00007 0.00007 0.00000 2.06127 D44 -1.02114 0.00002 -0.00001 0.00016 0.00016 -1.02098 D45 -3.02708 0.00002 0.00004 0.00013 0.00018 -3.02690 D46 1.00775 -0.00001 0.00003 -0.00004 -0.00001 1.00774 D47 -0.99819 -0.00001 0.00008 -0.00007 0.00001 -0.99818 D48 3.13888 0.00000 -0.00001 0.00006 0.00006 3.13894 D49 1.13294 0.00000 0.00004 0.00004 0.00008 1.13302 D50 -0.06823 0.00001 0.00000 0.00002 0.00002 -0.06822 D51 1.86709 0.00000 0.00000 -0.00001 -0.00001 1.86708 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.356277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4467 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5068 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3358 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8809 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0809 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6969 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.108 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1231 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.746 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3848 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9669 -DE/DX = 0.0 ! ! A6 A(1,2,18) 109.0026 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4735 -DE/DX = 0.0 ! ! A8 A(3,2,18) 106.1376 -DE/DX = 0.0 ! ! A9 A(9,2,18) 103.2951 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9464 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4069 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6451 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6142 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8505 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5316 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1979 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6169 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0408 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3286 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3763 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1377 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2306 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.592 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4171 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.5864 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9965 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6976 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4317 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.8686 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.6867 -DE/DX = 0.0 ! ! A32 A(5,17,19) 106.6449 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5787 -DE/DX = 0.0 ! ! A34 A(2,18,17) 117.0832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.319 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1643 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 62.7832 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.3235 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1933 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -115.5744 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0942 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7591 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.1379 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.473 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2635 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.3063 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.9457 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.4845 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -62.6963 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 117.7339 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -52.9973 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 63.5479 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -175.6873 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2268 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0831 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3263 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.3638 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.5997 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 179.4539 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.8913 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.0551 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2166 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5459 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0249 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4551 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1257 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -113.3034 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.5925 -DE/DX = 0.0001 ! ! D35 D(3,4,11,15) 0.1567 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1631 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 179.4012 -DE/DX = -0.0001 ! ! D38 D(4,5,6,1) 50.6912 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.4811 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.8447 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0169 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -59.7261 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 118.1016 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -58.5069 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -173.4389 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 57.7401 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -57.192 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 179.8447 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 64.9127 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) -3.9095 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) 106.9762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183733 -1.379027 1.339228 2 6 0 -0.389192 -1.475683 -0.052138 3 6 0 -1.514093 -0.446871 -0.183368 4 6 0 -1.058958 0.921723 0.171928 5 6 0 0.346271 0.942180 0.715327 6 6 0 0.553161 -0.144732 1.719021 7 1 0 -3.038653 -1.791005 -0.818154 8 1 0 0.289709 -2.278369 1.927650 9 1 0 -0.663589 -2.499534 -0.374854 10 6 0 -2.746576 -0.780833 -0.565674 11 6 0 -1.787894 2.031231 0.023255 12 1 0 0.667710 1.936358 1.073738 13 1 0 1.014043 0.105900 2.667419 14 1 0 -1.440358 3.017182 0.293956 15 1 0 -2.793269 2.034501 -0.373556 16 1 0 -3.557749 -0.071219 -0.656576 17 16 0 1.380991 0.413160 -0.763665 18 8 0 0.625173 -1.086420 -1.007342 19 8 0 2.745903 0.252986 -0.281957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507808 0.000000 3 C 2.463702 1.530058 0.000000 4 C 2.863621 2.499269 1.485406 0.000000 5 C 2.409081 2.641206 2.489592 1.506775 0.000000 6 C 1.343207 2.407585 2.825581 2.475833 1.493847 7 H 3.899717 2.775941 2.129303 3.501192 4.612978 8 H 1.079947 2.241600 3.326331 3.891279 3.441636 9 H 2.216206 1.108021 2.230124 3.487161 3.748827 10 C 3.545871 2.510735 1.332930 2.508149 3.765028 11 C 4.153187 3.776308 2.501730 1.335837 2.493924 12 H 3.361026 3.745219 3.467039 2.196390 1.104614 13 H 2.158358 3.444773 3.850196 3.345202 2.226196 14 H 4.801762 4.627155 3.497562 2.133379 2.770421 15 H 4.842349 4.266648 2.798154 2.131586 3.497934 16 H 4.437599 3.518184 2.131096 2.813593 4.260336 17 S 3.011232 2.684687 3.075371 2.662202 1.880937 18 O 2.405593 1.446678 2.380003 2.873954 2.675928 19 O 3.443316 3.587469 4.318227 3.889755 2.688457 6 7 8 9 10 6 C 0.000000 7 H 4.695593 0.000000 8 H 2.159940 4.342229 0.000000 9 H 3.377852 2.517828 2.501842 0.000000 10 C 4.063584 1.081435 4.204557 2.707246 0.000000 11 C 3.618145 4.108753 5.149350 4.685125 3.028798 12 H 2.181844 5.586556 4.316940 4.852620 4.661346 13 H 1.083830 5.672019 2.599356 4.342598 5.037999 14 H 4.000328 5.187485 5.805596 5.611135 4.107322 15 H 4.508494 3.859063 5.779372 5.009293 2.822268 16 H 4.748520 1.803672 5.133484 3.788436 1.081581 17 S 2.675869 4.939085 3.959596 3.579842 4.301352 18 O 2.885311 3.735753 3.185507 2.014408 3.414256 19 O 2.995031 6.158449 4.162092 4.382880 5.596124 11 12 13 14 15 11 C 0.000000 12 H 2.672547 0.000000 13 H 4.306896 2.451600 0.000000 14 H 1.079889 2.494031 4.486978 0.000000 15 H 1.080855 3.752688 5.240482 1.800446 0.000000 16 H 2.831051 4.987871 5.655227 3.863299 2.258004 17 S 3.644068 2.490974 3.464303 3.982399 4.495039 18 O 4.074896 3.670135 3.882875 4.774866 4.671999 19 O 4.879614 2.998422 3.423419 5.049479 5.819331 16 17 18 19 16 H 0.000000 17 S 4.963591 0.000000 18 O 4.318623 1.696874 0.000000 19 O 6.323091 1.456257 2.611071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171398 -1.360935 1.336819 2 6 0 -0.401548 -1.457474 -0.054548 3 6 0 -1.526237 -0.428431 -0.185778 4 6 0 -1.070823 0.940069 0.169518 5 6 0 0.334411 0.960238 0.712917 6 6 0 0.541078 -0.126715 1.716611 7 1 0 -3.051073 -1.772253 -0.820564 8 1 0 0.277189 -2.260299 1.925240 9 1 0 -0.676154 -2.481269 -0.377263 10 6 0 -2.758789 -0.762142 -0.568084 11 6 0 -1.799532 2.049727 0.020845 12 1 0 0.656053 1.954351 1.071328 13 1 0 1.002011 0.123821 2.665009 14 1 0 -1.451793 3.035606 0.291546 15 1 0 -2.804906 2.053202 -0.375965 16 1 0 -3.569817 -0.052361 -0.658986 17 16 0 1.369022 0.431007 -0.766075 18 8 0 0.612897 -1.068419 -1.009752 19 8 0 2.733902 0.270553 -0.284367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650230 0.9800412 0.8638594 ********************************************************************** 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 -- -1.17485 -1.11396 -1.04101 -1.01045 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80176 -0.78427 -0.71284 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53119 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20580 0.20900 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22682 0.23121 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909676 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.841009 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830679 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850703 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384569 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838168 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840587 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812503 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572699 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659604 Mulliken charges: 1 1 C -0.269326 2 C 0.161622 3 C -0.047443 4 C 0.090324 5 C -0.422850 6 C -0.061995 7 H 0.158991 8 H 0.169321 9 H 0.149297 10 C -0.320853 11 C -0.384569 12 H 0.181489 13 H 0.154398 14 H 0.161832 15 H 0.165154 16 H 0.159413 17 S 1.187497 18 O -0.572699 19 O -0.659604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100005 2 C 0.310919 3 C -0.047443 4 C 0.090324 5 C -0.241361 6 C 0.092404 10 C -0.002449 11 C -0.057583 17 S 1.187497 18 O -0.572699 19 O -0.659604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6572 Y= 1.1127 Z= 0.5416 Tot= 3.8609 N-N= 3.512227659140D+02 E-N=-6.304159715704D+02 KE=-3.450267169939D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.1837333607,-1.3790269536,1.3392282712|C,-0.38919 21379,-1.4756828753,-0.0521380206|C,-1.5140925854,-0.4468707796,-0.183 3682262|C,-1.0589578916,0.9217231312,0.1719278145|C,0.3462711602,0.942 17957,0.7153269883|C,0.5531613094,-0.1447315216,1.7190205605|H,-3.0386 526445,-1.7910047117,-0.818153805|H,0.2897085496,-2.278368738,1.927649 7165|H,-0.663588768,-2.4995344547,-0.3748536021|C,-2.7465757474,-0.780 8334946,-0.5656738504|C,-1.7878941129,2.031231367,0.0232551071|H,0.667 7104144,1.9363580428,1.0737376069|H,1.0140429866,0.105899507,2.6674189 48|H,-1.4403575257,3.017182335,0.293956135|H,-2.793268811,2.0345005039 ,-0.3735555068|H,-3.5577486098,-0.0712187746,-0.6565764141|S,1.3809908 06,0.4131598984,-0.7636652317|O,0.6251727182,-1.0864204634,-1.00734208 97|O,2.7459033591,0.2529856821,-0.2819573015||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.034088|RMSD=4.708e-009|RMSF=3.391e-005|Dipole=-1.4389 432,0.4374666,0.2130997|PG=C01 [X(C8H8O2S1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:40:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1837333607,-1.3790269536,1.3392282712 C,0,-0.3891921379,-1.4756828753,-0.0521380206 C,0,-1.5140925854,-0.4468707796,-0.1833682262 C,0,-1.0589578916,0.9217231312,0.1719278145 C,0,0.3462711602,0.94217957,0.7153269883 C,0,0.5531613094,-0.1447315216,1.7190205605 H,0,-3.0386526445,-1.7910047117,-0.818153805 H,0,0.2897085496,-2.278368738,1.9276497165 H,0,-0.663588768,-2.4995344547,-0.3748536021 C,0,-2.7465757474,-0.7808334946,-0.5656738504 C,0,-1.7878941129,2.031231367,0.0232551071 H,0,0.6677104144,1.9363580428,1.0737376069 H,0,1.0140429866,0.105899507,2.667418948 H,0,-1.4403575257,3.017182335,0.293956135 H,0,-2.793268811,2.0345005039,-0.3735555068 H,0,-3.5577486098,-0.0712187746,-0.6565764141 S,0,1.380990806,0.4131598984,-0.7636652317 O,0,0.6251727182,-1.0864204634,-1.0073420897 O,0,2.7459033591,0.2529856821,-0.2819573015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4467 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5068 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3358 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8809 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6969 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.108 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1231 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.746 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3848 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9669 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 109.0026 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.4735 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 106.1376 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 103.2951 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9464 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4069 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6451 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6142 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8505 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5316 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1979 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6169 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.0408 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.3286 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.3763 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1377 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2306 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.592 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4171 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.5864 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9965 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6976 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.4317 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.8686 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.6867 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 106.6449 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5787 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 117.0832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.319 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.1643 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 62.7832 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 129.3235 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.1933 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -115.5744 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0942 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -177.7591 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.1379 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.473 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2635 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -125.3063 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -175.9457 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 4.4845 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -62.6963 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 117.7339 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -52.9973 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 63.5479 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -175.6873 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2268 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.0831 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.3263 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.3638 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.5997 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 179.4539 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.8913 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.0551 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2166 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.5459 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 66.0249 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 135.4551 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 6.1257 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -113.3034 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.5925 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) 0.1567 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -1.1631 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 179.4012 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6912 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -131.4811 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -179.8447 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -2.0169 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -59.7261 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 118.1016 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -58.5069 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -173.4389 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 57.7401 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) -57.192 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 179.8447 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) 64.9127 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) -3.9095 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) 106.9762 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 0.183733 -1.379027 1.339228 2 6 0 -0.389192 -1.475683 -0.052138 3 6 0 -1.514093 -0.446871 -0.183368 4 6 0 -1.058958 0.921723 0.171928 5 6 0 0.346271 0.942180 0.715327 6 6 0 0.553161 -0.144732 1.719021 7 1 0 -3.038653 -1.791005 -0.818154 8 1 0 0.289709 -2.278369 1.927650 9 1 0 -0.663589 -2.499534 -0.374854 10 6 0 -2.746576 -0.780833 -0.565674 11 6 0 -1.787894 2.031231 0.023255 12 1 0 0.667710 1.936358 1.073738 13 1 0 1.014043 0.105900 2.667419 14 1 0 -1.440358 3.017182 0.293956 15 1 0 -2.793269 2.034501 -0.373556 16 1 0 -3.557749 -0.071219 -0.656576 17 16 0 1.380991 0.413160 -0.763665 18 8 0 0.625173 -1.086420 -1.007342 19 8 0 2.745903 0.252986 -0.281957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507808 0.000000 3 C 2.463702 1.530058 0.000000 4 C 2.863621 2.499269 1.485406 0.000000 5 C 2.409081 2.641206 2.489592 1.506775 0.000000 6 C 1.343207 2.407585 2.825581 2.475833 1.493847 7 H 3.899717 2.775941 2.129303 3.501192 4.612978 8 H 1.079947 2.241600 3.326331 3.891279 3.441636 9 H 2.216206 1.108021 2.230124 3.487161 3.748827 10 C 3.545871 2.510735 1.332930 2.508149 3.765028 11 C 4.153187 3.776308 2.501730 1.335837 2.493924 12 H 3.361026 3.745219 3.467039 2.196390 1.104614 13 H 2.158358 3.444773 3.850196 3.345202 2.226196 14 H 4.801762 4.627155 3.497562 2.133379 2.770421 15 H 4.842349 4.266648 2.798154 2.131586 3.497934 16 H 4.437599 3.518184 2.131096 2.813593 4.260336 17 S 3.011232 2.684687 3.075371 2.662202 1.880937 18 O 2.405593 1.446678 2.380003 2.873954 2.675928 19 O 3.443316 3.587469 4.318227 3.889755 2.688457 6 7 8 9 10 6 C 0.000000 7 H 4.695593 0.000000 8 H 2.159940 4.342229 0.000000 9 H 3.377852 2.517828 2.501842 0.000000 10 C 4.063584 1.081435 4.204557 2.707246 0.000000 11 C 3.618145 4.108753 5.149350 4.685125 3.028798 12 H 2.181844 5.586556 4.316940 4.852620 4.661346 13 H 1.083830 5.672019 2.599356 4.342598 5.037999 14 H 4.000328 5.187485 5.805596 5.611135 4.107322 15 H 4.508494 3.859063 5.779372 5.009293 2.822268 16 H 4.748520 1.803672 5.133484 3.788436 1.081581 17 S 2.675869 4.939085 3.959596 3.579842 4.301352 18 O 2.885311 3.735753 3.185507 2.014408 3.414256 19 O 2.995031 6.158449 4.162092 4.382880 5.596124 11 12 13 14 15 11 C 0.000000 12 H 2.672547 0.000000 13 H 4.306896 2.451600 0.000000 14 H 1.079889 2.494031 4.486978 0.000000 15 H 1.080855 3.752688 5.240482 1.800446 0.000000 16 H 2.831051 4.987871 5.655227 3.863299 2.258004 17 S 3.644068 2.490974 3.464303 3.982399 4.495039 18 O 4.074896 3.670135 3.882875 4.774866 4.671999 19 O 4.879614 2.998422 3.423419 5.049479 5.819331 16 17 18 19 16 H 0.000000 17 S 4.963591 0.000000 18 O 4.318623 1.696874 0.000000 19 O 6.323091 1.456257 2.611071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171398 -1.360935 1.336819 2 6 0 -0.401548 -1.457474 -0.054548 3 6 0 -1.526237 -0.428431 -0.185778 4 6 0 -1.070823 0.940069 0.169518 5 6 0 0.334411 0.960238 0.712917 6 6 0 0.541078 -0.126715 1.716611 7 1 0 -3.051073 -1.772253 -0.820564 8 1 0 0.277189 -2.260299 1.925240 9 1 0 -0.676154 -2.481269 -0.377263 10 6 0 -2.758789 -0.762142 -0.568084 11 6 0 -1.799532 2.049727 0.020845 12 1 0 0.656053 1.954351 1.071328 13 1 0 1.002011 0.123821 2.665009 14 1 0 -1.451793 3.035606 0.291546 15 1 0 -2.804906 2.053202 -0.375965 16 1 0 -3.569817 -0.052361 -0.658986 17 16 0 1.369022 0.431007 -0.766075 18 8 0 0.612897 -1.068419 -1.009752 19 8 0 2.733902 0.270553 -0.284367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650230 0.9800412 0.8638594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2227659140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879570914E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17485 -1.11396 -1.04101 -1.01045 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80176 -0.78427 -0.71284 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53119 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20580 0.20900 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22682 0.23121 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909676 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.841009 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830679 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850703 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384569 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838168 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840587 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812503 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572699 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659604 Mulliken charges: 1 1 C -0.269326 2 C 0.161622 3 C -0.047443 4 C 0.090324 5 C -0.422850 6 C -0.061995 7 H 0.158991 8 H 0.169321 9 H 0.149297 10 C -0.320853 11 C -0.384569 12 H 0.181489 13 H 0.154398 14 H 0.161832 15 H 0.165154 16 H 0.159413 17 S 1.187497 18 O -0.572699 19 O -0.659604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100005 2 C 0.310919 3 C -0.047443 4 C 0.090324 5 C -0.241361 6 C 0.092404 10 C -0.002449 11 C -0.057583 17 S 1.187497 18 O -0.572699 19 O -0.659604 APT charges: 1 1 C -0.387736 2 C 0.368062 3 C -0.057798 4 C 0.227749 5 C -0.587320 6 C 0.005205 7 H 0.206526 8 H 0.204265 9 H 0.105463 10 C -0.411244 11 C -0.514797 12 H 0.174004 13 H 0.172484 14 H 0.210575 15 H 0.186294 16 H 0.174682 17 S 1.476229 18 O -0.777506 19 O -0.775124 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183470 2 C 0.473524 3 C -0.057798 4 C 0.227749 5 C -0.413316 6 C 0.177689 10 C -0.030036 11 C -0.117928 17 S 1.476229 18 O -0.777506 19 O -0.775124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6572 Y= 1.1127 Z= 0.5416 Tot= 3.8609 N-N= 3.512227659140D+02 E-N=-6.304159715535D+02 KE=-3.450267170051D+01 Exact polarizability: 118.139 7.064 107.607 5.886 8.014 57.162 Approx polarizability: 88.055 8.808 85.186 7.792 8.342 44.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1392 -0.0882 -0.0655 2.6489 2.7461 3.5978 Low frequencies --- 61.6300 114.7398 173.1313 Diagonal vibrational polarizability: 21.0950538 26.0386123 22.2791687 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.6300 114.7397 173.1313 Red. masses -- 3.9460 6.6753 5.4286 Frc consts -- 0.0088 0.0518 0.0959 IR Inten -- 0.3073 3.4213 5.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 0.01 0.01 -0.09 0.03 0.06 -0.05 0.03 0.01 0.10 3 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 -0.02 0.03 0.13 6 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 8 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 0.06 -0.01 0.12 10 6 -0.10 -0.06 0.30 -0.02 -0.07 0.06 0.10 -0.02 -0.21 11 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.06 -0.03 0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 13 1 -0.04 -0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 14 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 15 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 16 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 17 16 0.03 0.05 0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 19 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.1085 288.5327 300.4342 Red. masses -- 6.8210 8.0574 3.0534 Frc consts -- 0.1894 0.3952 0.1624 IR Inten -- 19.7539 10.7303 2.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 2 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 3 6 -0.04 0.00 0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 4 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 6 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 7 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 -0.27 0.33 -0.01 8 1 0.36 -0.05 -0.09 0.13 -0.01 -0.10 0.20 -0.04 -0.10 9 1 -0.13 -0.03 0.10 0.01 0.00 -0.03 -0.04 0.00 -0.03 10 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 11 6 0.06 0.03 -0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 12 1 0.05 -0.02 -0.10 0.08 0.01 0.03 -0.05 0.03 0.06 13 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 14 1 0.13 0.03 -0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 15 1 0.06 0.07 -0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 16 1 0.04 0.17 -0.15 0.06 -0.15 0.22 0.09 0.42 0.16 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 19 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0869 362.3315 394.4215 Red. masses -- 3.9297 4.6308 2.7063 Frc consts -- 0.2821 0.3582 0.2481 IR Inten -- 8.4798 12.1432 5.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 8 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 9 1 0.09 -0.05 0.06 -0.20 0.10 -0.01 0.09 -0.08 0.08 10 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 11 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 13 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 14 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 15 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7629 470.4096 529.8462 Red. masses -- 3.3238 3.8503 3.1723 Frc consts -- 0.3891 0.5020 0.5247 IR Inten -- 15.1978 4.2955 20.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 8 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.11 -0.02 -0.01 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 13 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 14 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0592 609.6991 615.5086 Red. masses -- 2.6959 2.2195 1.5983 Frc consts -- 0.4982 0.4861 0.3568 IR Inten -- 8.0615 10.9494 7.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 -0.03 0.03 -0.06 2 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 -0.03 -0.04 -0.03 3 6 -0.10 0.06 0.00 0.04 -0.02 0.01 -0.03 -0.02 0.10 4 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 -0.01 -0.02 0.10 5 6 0.15 0.02 0.01 0.03 0.12 -0.01 0.01 0.06 0.01 6 6 -0.06 0.02 0.06 -0.08 0.03 -0.12 -0.02 0.02 -0.05 7 1 0.08 -0.13 0.07 0.15 0.06 -0.38 -0.11 -0.10 0.48 8 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 -0.06 0.05 -0.01 9 1 -0.19 0.08 0.00 0.00 -0.06 -0.11 -0.07 -0.03 -0.03 10 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.05 -0.11 0.01 0.05 -0.04 0.01 0.02 -0.01 0.00 12 1 0.17 0.01 0.02 0.05 0.10 -0.01 0.02 0.06 0.00 13 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 -0.09 -0.02 0.00 14 1 0.00 -0.01 -0.34 -0.13 -0.09 0.44 -0.11 -0.05 0.30 15 1 -0.10 -0.37 0.36 0.22 0.00 -0.43 0.17 0.03 -0.39 16 1 -0.18 -0.19 -0.17 -0.06 -0.07 0.41 0.15 0.08 -0.60 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 0.02 0.04 0.00 18 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 -0.09 -0.03 19 8 -0.03 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.5780 699.5990 752.8421 Red. masses -- 2.6756 3.4218 4.6447 Frc consts -- 0.6248 0.9867 1.5510 IR Inten -- 58.2596 41.8557 4.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 8 1 0.02 -0.02 0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 13 1 -0.12 0.09 0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 14 1 -0.19 -0.02 0.33 0.24 0.02 -0.33 -0.10 -0.07 0.41 15 1 0.10 0.02 -0.32 -0.12 0.04 0.38 -0.03 0.06 0.06 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.12 -0.20 -0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6608 841.1164 860.3293 Red. masses -- 2.2664 3.9877 1.9107 Frc consts -- 0.8971 1.6622 0.8332 IR Inten -- 11.3446 4.8969 7.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 -0.08 0.08 -0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.07 0.04 0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 -0.02 -0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 -0.06 -0.13 -0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 -0.06 0.03 0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 0.21 0.01 0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 8 1 0.51 -0.09 -0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 9 1 -0.14 0.10 -0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 6 0.13 0.04 0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 11 6 0.02 -0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.07 -0.07 -0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 13 1 0.48 0.01 -0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 14 1 0.16 -0.15 0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 15 1 0.04 0.05 -0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 0.13 0.03 -0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 16 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1222 947.8635 965.4261 Red. masses -- 1.7854 1.5814 1.5879 Frc consts -- 0.9100 0.8371 0.8720 IR Inten -- 7.6635 4.3665 1.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 8 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 9 1 -0.13 0.16 0.07 0.08 -0.05 -0.02 -0.02 0.02 0.01 10 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 0.12 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 13 1 -0.16 -0.06 0.06 -0.15 -0.09 0.12 0.64 -0.18 -0.26 14 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1063 1030.5183 1041.8282 Red. masses -- 3.5280 1.3591 1.3568 Frc consts -- 2.1929 0.8504 0.8677 IR Inten -- 105.8761 33.9239 108.9306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 8 1 0.13 -0.27 -0.45 0.00 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.05 0.03 -0.11 10 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.05 12 1 -0.17 0.07 0.11 -0.06 -0.02 0.10 0.03 0.02 -0.08 13 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 14 1 -0.14 0.06 0.05 0.24 0.08 -0.60 -0.07 -0.03 0.20 15 1 -0.01 -0.10 0.05 0.24 0.09 -0.61 -0.08 -0.03 0.20 16 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.21 -0.15 -0.09 0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4880 1076.8187 1086.2754 Red. masses -- 1.7446 4.2130 1.6144 Frc consts -- 1.1757 2.8782 1.1224 IR Inten -- 36.4181 179.6042 54.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 8 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 13 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 14 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.3792 1146.6198 1192.4240 Red. masses -- 1.7665 1.1696 1.2257 Frc consts -- 1.2948 0.9060 1.0268 IR Inten -- 89.0318 1.9941 3.2876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 8 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 13 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 14 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2761 1230.0430 1262.9307 Red. masses -- 1.9593 2.0914 1.8216 Frc consts -- 1.6575 1.8643 1.7119 IR Inten -- 21.0658 8.1287 42.6183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 8 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 13 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 14 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3125 1313.5684 1330.7124 Red. masses -- 2.1568 2.4724 1.2070 Frc consts -- 2.1851 2.5135 1.2593 IR Inten -- 13.2896 8.0390 18.7535 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.15 0.04 0.01 0.10 0.01 0.00 0.01 2 6 -0.05 0.01 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 3 6 0.04 -0.08 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 4 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 5 6 -0.03 -0.10 0.02 0.10 -0.04 0.10 0.05 -0.02 0.04 6 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 7 1 -0.17 0.06 -0.03 0.34 -0.12 0.07 -0.39 0.16 -0.08 8 1 -0.19 -0.28 -0.34 -0.16 -0.27 -0.33 -0.01 -0.02 -0.02 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 12 1 -0.16 0.00 -0.06 0.11 -0.03 0.02 -0.07 0.05 -0.06 13 1 -0.07 -0.62 0.14 -0.01 -0.15 0.01 0.00 0.04 -0.02 14 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 15 1 -0.02 0.30 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 16 1 -0.17 -0.21 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.01 0.00 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 40 41 42 A A A Frequencies -- 1350.1862 1734.1402 1790.9164 Red. masses -- 1.4324 8.5855 9.7825 Frc consts -- 1.5385 15.2119 18.4864 IR Inten -- 48.3836 12.5859 9.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.03 8 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.14 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 10 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.28 -0.43 0.06 12 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 13 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 15 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 16 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.09 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 -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 -- 1804.8333 2706.2700 2720.0001 Red. masses -- 9.9179 1.0677 1.0708 Frc consts -- 19.0347 4.6073 4.6674 IR Inten -- 0.7959 56.4400 39.9841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.26 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 8 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 6 -0.47 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 13 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 14 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.18 0.01 -0.07 16 1 -0.20 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 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 -- 2723.7445 2728.6683 2756.3721 Red. masses -- 1.0942 1.0932 1.0730 Frc consts -- 4.7827 4.7957 4.8030 IR Inten -- 87.6155 70.7955 107.4777 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 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.22 0.60 0.16 -0.05 -0.14 -0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.04 0.34 -0.22 9 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 6 0.03 -0.08 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 0.03 0.10 0.04 0.09 0.26 0.09 0.03 0.09 0.03 13 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 14 1 0.03 0.11 0.03 0.16 0.59 0.14 0.00 -0.01 0.00 15 1 0.14 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 -0.55 0.43 -0.07 0.12 -0.09 0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2773.2928 2781.1637 2789.5179 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8984 4.8096 4.8364 IR Inten -- 153.7637 176.9386 144.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.32 0.08 8 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.07 -0.04 9 1 0.02 0.05 0.02 0.01 0.02 0.01 0.01 0.02 0.01 10 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 12 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 14 1 0.01 0.03 0.01 0.11 0.33 0.09 -0.20 -0.58 -0.16 15 1 -0.03 0.00 -0.01 -0.30 0.00 -0.12 0.55 0.00 0.22 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.22 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1083.913691841.495252089.16093 X 0.99940 -0.01032 0.03312 Y 0.01006 0.99992 0.00803 Z -0.03320 -0.00769 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04703 0.04146 Rotational constants (GHZ): 1.66502 0.98004 0.86386 Zero-point vibrational energy 353087.7 (Joules/Mol) 84.38997 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.67 165.08 249.10 312.37 415.13 (Kelvin) 432.26 502.26 521.31 567.48 641.35 676.81 762.33 805.80 877.22 885.58 905.82 1006.57 1083.17 1179.31 1210.18 1237.82 1338.24 1363.76 1389.03 1477.78 1482.68 1498.96 1538.75 1549.30 1562.91 1604.78 1649.73 1715.63 1724.05 1769.76 1817.07 1886.68 1889.93 1914.60 1942.61 2495.04 2576.73 2596.75 3893.71 3913.47 3918.86 3925.94 3965.80 3990.14 4001.47 4013.49 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099700 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.980 95.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.019 24.310 Vibration 1 0.597 1.973 4.404 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.414 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138437D-45 -45.858746 -105.593666 Total V=0 0.998758D+16 15.999460 36.840119 Vib (Bot) 0.221220D-59 -59.655176 -137.361118 Vib (Bot) 1 0.335004D+01 0.525050 1.208973 Vib (Bot) 2 0.178318D+01 0.251194 0.578396 Vib (Bot) 3 0.116281D+01 0.065508 0.150837 Vib (Bot) 4 0.912180D+00 -0.039919 -0.091917 Vib (Bot) 5 0.663308D+00 -0.178285 -0.410516 Vib (Bot) 6 0.632852D+00 -0.198698 -0.457519 Vib (Bot) 7 0.528833D+00 -0.276681 -0.637082 Vib (Bot) 8 0.505078D+00 -0.296642 -0.683043 Vib (Bot) 9 0.453731D+00 -0.343202 -0.790252 Vib (Bot) 10 0.386025D+00 -0.413385 -0.951853 Vib (Bot) 11 0.358445D+00 -0.445577 -1.025980 Vib (Bot) 12 0.301884D+00 -0.520160 -1.197714 Vib (Bot) 13 0.277495D+00 -0.556745 -1.281953 Vib (Bot) 14 0.242461D+00 -0.615358 -1.416914 Vib (Bot) 15 0.238719D+00 -0.622114 -1.432470 Vib (V=0) 0.159599D+03 2.203031 5.072667 Vib (V=0) 1 0.388715D+01 0.589631 1.357677 Vib (V=0) 2 0.235195D+01 0.371428 0.855245 Vib (V=0) 3 0.176575D+01 0.246929 0.568575 Vib (V=0) 4 0.154023D+01 0.187585 0.431930 Vib (V=0) 5 0.133065D+01 0.124063 0.285667 Vib (V=0) 6 0.130654D+01 0.116122 0.267380 Vib (V=0) 7 0.122778D+01 0.089121 0.205208 Vib (V=0) 8 0.121071D+01 0.083039 0.191204 Vib (V=0) 9 0.117518D+01 0.070105 0.161424 Vib (V=0) 10 0.113168D+01 0.053722 0.123700 Vib (V=0) 11 0.111521D+01 0.047357 0.109042 Vib (V=0) 12 0.108407D+01 0.035056 0.080719 Vib (V=0) 13 0.107184D+01 0.030131 0.069379 Vib (V=0) 14 0.105569D+01 0.023535 0.054191 Vib (V=0) 15 0.105406D+01 0.022867 0.052653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730996D+06 5.863915 13.502163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014048 0.000039565 0.000003447 2 6 -0.000003243 0.000014334 -0.000016293 3 6 -0.000057385 -0.000001810 -0.000033738 4 6 0.000057395 -0.000107599 0.000024966 5 6 -0.000014522 0.000036230 -0.000027085 6 6 -0.000015082 -0.000033746 -0.000011276 7 1 0.000003538 0.000006601 0.000006126 8 1 0.000000216 0.000010806 -0.000010405 9 1 0.000001899 0.000009317 0.000003534 10 6 0.000036246 0.000013903 0.000002137 11 6 -0.000089590 0.000055826 0.000117366 12 1 0.000001048 0.000013587 0.000005269 13 1 -0.000005600 -0.000003522 -0.000009059 14 1 0.000012157 -0.000042591 -0.000058572 15 1 0.000065988 0.000000174 -0.000032519 16 1 0.000005405 -0.000001576 0.000005198 17 16 -0.000004141 0.000011029 -0.000000966 18 8 -0.000016063 -0.000018060 0.000027120 19 8 0.000007688 -0.000002469 0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117366 RMS 0.000033908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051544 RMS 0.000016932 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03846 0.04408 0.04494 0.04933 Eigenvalues --- 0.05571 0.05671 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09956 0.10555 Eigenvalues --- 0.10639 0.10682 0.13681 0.14405 0.14869 Eigenvalues --- 0.15876 0.16367 0.19899 0.25075 0.25899 Eigenvalues --- 0.26170 0.26819 0.26899 0.27139 0.27826 Eigenvalues --- 0.28040 0.28219 0.30536 0.32656 0.34453 Eigenvalues --- 0.36084 0.43418 0.48660 0.64693 0.77182 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 48.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038942 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 -0.00001 0.00000 0.00002 0.00002 2.84936 R2 2.53829 -0.00004 0.00000 -0.00006 -0.00006 2.53823 R3 2.04080 -0.00001 0.00000 -0.00004 -0.00004 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09386 -0.00001 0.00000 -0.00003 -0.00003 2.09383 R6 2.73382 -0.00002 0.00000 -0.00009 -0.00009 2.73373 R7 2.80701 -0.00003 0.00000 -0.00009 -0.00009 2.80692 R8 2.51887 -0.00005 0.00000 -0.00007 -0.00007 2.51880 R9 2.84739 -0.00004 0.00000 -0.00011 -0.00011 2.84728 R10 2.52437 0.00001 0.00000 0.00008 0.00008 2.52445 R11 2.82296 -0.00001 0.00000 0.00002 0.00002 2.82298 R12 2.08742 0.00001 0.00000 0.00004 0.00004 2.08746 R13 3.55446 -0.00001 0.00000 -0.00002 -0.00002 3.55444 R14 2.04814 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R15 2.04362 -0.00001 0.00000 -0.00003 -0.00003 2.04359 R16 2.04389 -0.00001 0.00000 -0.00001 -0.00001 2.04388 R17 2.04069 -0.00005 0.00000 -0.00018 -0.00018 2.04051 R18 2.04252 -0.00005 0.00000 -0.00019 -0.00019 2.04233 R19 3.20663 0.00001 0.00000 0.00009 0.00009 3.20672 R20 2.75193 0.00001 0.00000 0.00002 0.00002 2.75194 A1 2.00901 0.00001 0.00000 0.00008 0.00008 2.00909 A2 2.07909 -0.00001 0.00000 -0.00007 -0.00007 2.07902 A3 2.19468 0.00000 0.00000 -0.00001 -0.00001 2.19467 A4 1.89167 0.00000 0.00000 -0.00003 -0.00003 1.89165 A5 2.00655 0.00001 0.00000 -0.00001 -0.00001 2.00654 A6 1.90245 -0.00001 0.00000 -0.00011 -0.00011 1.90235 A7 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A8 1.85245 0.00001 0.00000 0.00011 0.00011 1.85256 A9 1.80284 0.00000 0.00000 0.00003 0.00003 1.80287 A10 1.95383 -0.00003 0.00000 -0.00019 -0.00019 1.95365 A11 2.13640 0.00002 0.00000 0.00015 0.00015 2.13655 A12 2.19292 0.00000 0.00000 0.00004 0.00004 2.19296 A13 1.96549 0.00004 0.00000 0.00030 0.00030 1.96579 A14 2.17905 -0.00001 0.00000 -0.00007 -0.00007 2.17898 A15 2.13858 -0.00004 0.00000 -0.00023 -0.00023 2.13835 A16 1.94077 -0.00002 0.00000 -0.00013 -0.00013 1.94064 A17 1.98299 0.00001 0.00000 0.00006 0.00006 1.98305 A18 1.79840 0.00000 0.00000 -0.00002 -0.00002 1.79838 A19 1.97855 0.00001 0.00000 0.00005 0.00005 1.97860 A20 1.82088 0.00000 0.00000 -0.00008 -0.00008 1.82079 A21 1.92643 0.00000 0.00000 0.00011 0.00011 1.92654 A22 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A23 2.18569 0.00000 0.00000 -0.00001 -0.00001 2.18568 A24 2.06982 0.00000 0.00000 0.00001 0.00001 2.06983 A25 2.15403 0.00000 0.00000 -0.00001 -0.00001 2.15403 A26 2.15699 0.00000 0.00000 -0.00003 -0.00003 2.15696 A27 1.97216 0.00000 0.00000 0.00003 0.00003 1.97219 A28 2.15893 -0.00001 0.00000 -0.00009 -0.00009 2.15884 A29 2.15429 0.00000 0.00000 -0.00003 -0.00003 2.15426 A30 1.96993 0.00001 0.00000 0.00014 0.00014 1.97007 A31 1.68750 -0.00001 0.00000 -0.00001 -0.00001 1.68749 A32 1.86131 0.00000 0.00000 0.00001 0.00001 1.86131 A33 1.94742 0.00001 0.00000 -0.00005 -0.00005 1.94737 A34 2.04349 0.00001 0.00000 0.00005 0.00005 2.04353 D1 -0.91314 0.00000 0.00000 -0.00005 -0.00005 -0.91319 D2 3.10955 0.00000 0.00000 -0.00002 -0.00002 3.10953 D3 1.09577 0.00001 0.00000 0.00002 0.00002 1.09579 D4 2.25712 0.00000 0.00000 0.00000 0.00000 2.25712 D5 -0.00337 0.00000 0.00000 0.00003 0.00003 -0.00335 D6 -2.01715 0.00000 0.00000 0.00006 0.00006 -2.01709 D7 -0.00164 -0.00001 0.00000 -0.00003 -0.00003 -0.00167 D8 -3.10248 -0.00001 0.00000 -0.00004 -0.00004 -3.10252 D9 3.10909 0.00000 0.00000 -0.00008 -0.00008 3.10901 D10 0.00826 0.00000 0.00000 -0.00009 -0.00009 0.00817 D11 0.94708 -0.00001 0.00000 0.00004 0.00004 0.94712 D12 -2.18701 -0.00001 0.00000 0.00011 0.00011 -2.18690 D13 -3.07083 -0.00001 0.00000 0.00001 0.00001 -3.07082 D14 0.07827 0.00000 0.00000 0.00008 0.00008 0.07835 D15 -1.09426 0.00000 0.00000 0.00012 0.00012 -1.09414 D16 2.05484 0.00000 0.00000 0.00019 0.00019 2.05503 D17 -0.92498 0.00000 0.00000 0.00006 0.00006 -0.92492 D18 1.10912 0.00000 0.00000 0.00004 0.00004 1.10916 D19 -3.06632 0.00000 0.00000 0.00010 0.00010 -3.06622 D20 -0.10868 0.00001 0.00000 -0.00011 -0.00011 -0.10879 D21 3.02087 0.00000 0.00000 -0.00052 -0.00052 3.02035 D22 3.02511 0.00000 0.00000 -0.00018 -0.00018 3.02493 D23 -0.12852 -0.00001 0.00000 -0.00060 -0.00060 -0.12912 D24 -0.01047 0.00000 0.00000 -0.00004 -0.00004 -0.01050 D25 3.13206 -0.00001 0.00000 -0.00019 -0.00019 3.13187 D26 3.13970 0.00001 0.00000 0.00004 0.00004 3.13974 D27 -0.00096 0.00000 0.00000 -0.00011 -0.00011 -0.00107 D28 -0.78918 0.00000 0.00000 0.00014 0.00014 -0.78904 D29 -3.04640 0.00000 0.00000 0.00013 0.00013 -3.04627 D30 1.15235 -0.00001 0.00000 -0.00002 -0.00002 1.15233 D31 2.36414 0.00001 0.00000 0.00054 0.00054 2.36468 D32 0.10691 0.00001 0.00000 0.00053 0.00053 0.10745 D33 -1.97752 0.00000 0.00000 0.00039 0.00039 -1.97713 D34 3.13448 0.00005 0.00000 0.00122 0.00122 3.13570 D35 0.00274 -0.00004 0.00000 -0.00080 -0.00080 0.00194 D36 -0.02030 0.00004 0.00000 0.00077 0.00077 -0.01953 D37 3.13114 -0.00005 0.00000 -0.00125 -0.00125 3.12989 D38 0.88473 -0.00001 0.00000 -0.00014 -0.00014 0.88459 D39 -2.29478 -0.00001 0.00000 -0.00013 -0.00013 -2.29490 D40 -3.13888 0.00000 0.00000 -0.00013 -0.00013 -3.13901 D41 -0.03520 0.00000 0.00000 -0.00012 -0.00012 -0.03532 D42 -1.04242 0.00000 0.00000 -0.00002 -0.00002 -1.04244 D43 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 D44 -1.02114 0.00002 0.00000 0.00023 0.00023 -1.02091 D45 -3.02708 0.00002 0.00000 0.00028 0.00028 -3.02680 D46 1.00775 -0.00001 0.00000 0.00004 0.00004 1.00780 D47 -0.99819 -0.00001 0.00000 0.00010 0.00010 -0.99809 D48 3.13888 0.00000 0.00000 0.00011 0.00011 3.13900 D49 1.13294 0.00000 0.00000 0.00017 0.00017 1.13311 D50 -0.06823 0.00001 0.00000 -0.00004 -0.00004 -0.06828 D51 1.86709 0.00000 0.00000 -0.00006 -0.00006 1.86703 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.480959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.1837333607,-1.3790269536,1.3392282712|C,-0. 3891921379,-1.4756828753,-0.0521380206|C,-1.5140925854,-0.4468707796,- 0.1833682262|C,-1.0589578916,0.9217231312,0.1719278145|C,0.3462711602, 0.94217957,0.7153269883|C,0.5531613094,-0.1447315216,1.7190205605|H,-3 .0386526445,-1.7910047117,-0.818153805|H,0.2897085496,-2.278368738,1.9 276497165|H,-0.663588768,-2.4995344547,-0.3748536021|C,-2.7465757474,- 0.7808334946,-0.5656738504|C,-1.7878941129,2.031231367,0.0232551071|H, 0.6677104144,1.9363580428,1.0737376069|H,1.0140429866,0.105899507,2.66 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:40:31 2018.