Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9532. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2 .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 -1.9195 -0.29409 -0.00385 C -1.92111 -1.78141 -0.00359 C -0.63571 -2.45524 -0.25779 C 0.50172 -1.76949 -0.48149 C 0.50358 -0.31138 -0.48024 C -0.63221 0.37689 -0.25597 C -3.02927 0.43045 0.21471 C -3.03193 -2.50355 0.21754 H -0.65224 -3.54485 -0.25423 H 1.4678 -2.26996 -0.50684 H 1.40879 0.18701 -0.82174 H -0.64597 1.46653 -0.25059 H -4.0023 -0.01309 0.4055 H -4.00368 -2.05816 0.41037 S -7.21129 -1.02933 -0.52991 O -8.58888 -1.05581 -0.26208 O -5.99562 -1.03173 0.17769 H -3.04612 1.50838 0.22242 H -3.05095 -3.58147 0.22564 Add virtual bond connecting atoms O17 and H13 Dist= 4.25D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4873 estimate D2E/DX2 ! ! R2 R(1,6) 1.4734 estimate D2E/DX2 ! ! R3 R(1,7) 1.3432 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,8) 1.3432 estimate D2E/DX2 ! ! R6 R(3,4) 1.3469 estimate D2E/DX2 ! ! R7 R(3,9) 1.0897 estimate D2E/DX2 ! ! R8 R(4,5) 1.4581 estimate D2E/DX2 ! ! R9 R(4,10) 1.0883 estimate D2E/DX2 ! ! R10 R(5,6) 1.3469 estimate D2E/DX2 ! ! R11 R(5,11) 1.0883 estimate D2E/DX2 ! ! R12 R(6,12) 1.0897 estimate D2E/DX2 ! ! R13 R(7,13) 1.0862 estimate D2E/DX2 ! ! R14 R(7,18) 1.0781 estimate D2E/DX2 ! ! R15 R(8,14) 1.0862 estimate D2E/DX2 ! ! R16 R(8,19) 1.0781 estimate D2E/DX2 ! ! R17 R(13,17) 2.2501 estimate D2E/DX2 ! ! R18 R(14,17) 2.2529 estimate D2E/DX2 ! ! R19 R(15,16) 1.4036 estimate D2E/DX2 ! ! R20 R(15,17) 1.4066 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1533 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.5797 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.2669 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1522 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.5835 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.2642 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.178 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.3258 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4962 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6694 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.291 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.306 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6694 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.3058 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.3082 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1775 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.3259 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4965 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.2579 estimate D2E/DX2 ! ! A20 A(1,7,18) 123.5999 estimate D2E/DX2 ! ! A21 A(13,7,18) 113.1419 estimate D2E/DX2 ! ! A22 A(2,8,14) 123.272 estimate D2E/DX2 ! ! A23 A(2,8,19) 123.5957 estimate D2E/DX2 ! ! A24 A(14,8,19) 113.1319 estimate D2E/DX2 ! ! A25 A(7,13,17) 163.8696 estimate D2E/DX2 ! ! A26 A(8,14,17) 163.6343 estimate D2E/DX2 ! ! A27 A(16,15,17) 138.7816 estimate D2E/DX2 ! ! A28 A(13,17,14) 54.0222 estimate D2E/DX2 ! ! A29 A(13,17,15) 144.6664 estimate D2E/DX2 ! ! A30 A(14,17,15) 144.7735 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1027 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.822 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9546 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1207 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0875 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8478 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9685 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0963 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -0.049 estimate D2E/DX2 ! ! D10 D(2,1,7,18) 179.7273 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -179.9899 estimate D2E/DX2 ! ! D12 D(6,1,7,18) -0.2136 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0581 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.9806 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -179.8684 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0541 estimate D2E/DX2 ! ! D17 D(1,2,8,14) 0.0416 estimate D2E/DX2 ! ! D18 D(1,2,8,19) -179.7275 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.964 estimate D2E/DX2 ! ! D20 D(3,2,8,19) 0.1949 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0098 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 169.9329 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.9088 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -9.9857 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0307 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -170.4572 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -170.3435 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 19.23 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0206 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9113 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 170.019 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -10.0491 estimate D2E/DX2 ! ! D33 D(1,7,13,17) -76.1596 estimate D2E/DX2 ! ! D34 D(18,7,13,17) 104.043 estimate D2E/DX2 ! ! D35 D(2,8,14,17) 75.961 estimate D2E/DX2 ! ! D36 D(19,8,14,17) -104.2482 estimate D2E/DX2 ! ! D37 D(7,13,17,14) 84.0009 estimate D2E/DX2 ! ! D38 D(7,13,17,15) -52.168 estimate D2E/DX2 ! ! D39 D(8,14,17,13) -83.6374 estimate D2E/DX2 ! ! D40 D(8,14,17,15) 52.3857 estimate D2E/DX2 ! ! D41 D(16,15,17,13) -130.0143 estimate D2E/DX2 ! ! D42 D(16,15,17,14) 126.2984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 102 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919505 -0.294092 -0.003850 2 6 0 -1.921113 -1.781409 -0.003593 3 6 0 -0.635708 -2.455242 -0.257790 4 6 0 0.501718 -1.769490 -0.481492 5 6 0 0.503581 -0.311378 -0.480241 6 6 0 -0.632210 0.376895 -0.255970 7 6 0 -3.029274 0.430448 0.214706 8 6 0 -3.031935 -2.503546 0.217542 9 1 0 -0.652241 -3.544850 -0.254229 10 1 0 1.467796 -2.269957 -0.506835 11 1 0 1.408791 0.187009 -0.821736 12 1 0 -0.645974 1.466529 -0.250587 13 1 0 -4.002299 -0.013088 0.405497 14 1 0 -4.003685 -2.058161 0.410365 15 16 0 -7.211294 -1.029334 -0.529909 16 8 0 -8.588877 -1.055814 -0.262084 17 8 0 -5.995617 -1.031725 0.177686 18 1 0 -3.046121 1.508385 0.222422 19 1 0 -3.050951 -3.581468 0.225637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487318 0.000000 3 C 2.526497 1.473409 0.000000 4 C 2.875285 2.469542 1.346862 0.000000 5 C 2.469533 2.875296 2.437953 1.458114 0.000000 6 C 1.473403 2.526508 2.832140 2.437954 1.346862 7 C 1.343247 2.483543 3.778838 4.218095 3.676183 8 C 2.483586 1.343245 2.443395 3.676165 4.218101 9 H 3.498010 2.186911 1.089739 2.129595 3.441271 10 H 3.953585 3.460727 2.126283 1.088308 2.183219 11 H 3.460918 3.953769 3.388142 2.183218 1.088308 12 H 2.186903 3.498012 3.921791 3.441269 2.129594 13 H 2.141158 2.761458 4.211651 4.915065 4.601789 14 H 2.761760 2.141275 3.456497 4.601890 4.915270 15 S 5.368459 5.369231 6.733914 7.748595 7.748369 16 O 6.717695 6.712107 8.075352 9.121206 9.125490 17 O 4.146293 4.146863 5.562793 6.572228 6.572012 18 H 2.137612 3.484174 4.663800 4.881303 4.050390 19 H 3.484204 2.137590 2.708410 4.050278 4.881234 6 7 8 9 10 6 C 0.000000 7 C 2.443424 0.000000 8 C 3.778867 2.933997 0.000000 9 H 3.921797 4.655446 2.640043 0.000000 10 H 3.388034 5.294944 4.563645 2.486708 0.000000 11 H 2.126460 4.563978 5.295209 4.300778 2.477766 12 H 1.089734 2.640091 4.655475 5.011384 4.300582 13 H 3.456461 1.086233 2.679424 4.912379 5.987298 14 H 4.211929 2.679726 1.086207 3.726138 5.551865 15 S 6.733266 4.491626 4.494333 7.030291 8.767341 16 O 8.084630 5.774555 5.762428 8.317785 10.132655 17 O 5.562230 3.307342 3.309268 5.920643 7.596335 18 H 2.708523 1.078096 4.011959 5.611866 5.931536 19 H 4.663785 4.011989 1.078120 2.446512 4.761895 11 12 13 14 15 11 H 0.000000 12 H 2.487055 0.000000 13 H 5.552120 3.726209 0.000000 14 H 5.987801 4.912690 2.045079 0.000000 15 S 8.710369 7.029280 3.493621 3.497336 0.000000 16 O 10.090153 8.333790 4.750751 4.741400 1.403626 17 O 7.570298 5.919744 2.250075 2.252888 1.406615 18 H 4.762619 2.446670 1.806287 3.697635 4.935047 19 H 5.931923 5.611860 3.697398 1.806181 4.938896 16 17 18 19 16 O 0.000000 17 O 2.630395 0.000000 18 H 6.126337 3.892774 0.000000 19 H 6.106179 3.895452 5.089856 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 -1.552795 -0.742992 0.181582 2 6 0 -1.551334 0.744311 0.175057 3 6 0 -2.836791 1.416850 -0.082282 4 6 0 -3.974137 0.729973 -0.302917 5 6 0 -3.975857 -0.728119 -0.295017 6 6 0 -2.840010 -1.415249 -0.067546 7 6 0 -0.442967 -1.466418 0.403502 8 6 0 -0.440596 1.467558 0.392957 9 1 0 -2.820366 2.506465 -0.083689 10 1 0 -4.940262 1.230223 -0.330596 11 1 0 -4.880998 -1.228148 -0.634286 12 1 0 -2.826139 -2.504846 -0.057193 13 1 0 0.530003 -1.021921 0.592322 14 1 0 0.531187 1.023153 0.587863 15 16 0 3.738950 -0.009634 -0.347531 16 8 0 5.116516 0.018203 -0.079754 17 8 0 2.523234 -0.004136 0.359978 18 1 0 -0.426014 -2.544307 0.416134 19 1 0 -0.421686 2.545508 0.396138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9536974 0.3005880 0.2771404 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 307.4187977430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134049664999E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 0.9996 ********************************************************************** 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 -- -1.20053 -1.13364 -1.07952 -1.00169 -0.97946 Alpha occ. eigenvalues -- -0.89210 -0.82514 -0.75741 -0.74888 -0.70809 Alpha occ. eigenvalues -- -0.61827 -0.59579 -0.58294 -0.57301 -0.55830 Alpha occ. eigenvalues -- -0.55368 -0.51908 -0.51091 -0.49463 -0.48191 Alpha occ. eigenvalues -- -0.47714 -0.45469 -0.45183 -0.43491 -0.41618 Alpha occ. eigenvalues -- -0.38844 -0.38784 -0.36452 -0.30839 Alpha virt. eigenvalues -- -0.02664 -0.01780 0.00287 0.04805 0.04897 Alpha virt. eigenvalues -- 0.10127 0.10469 0.15108 0.15404 0.16488 Alpha virt. eigenvalues -- 0.17760 0.19879 0.20786 0.20822 0.22225 Alpha virt. eigenvalues -- 0.22439 0.22884 0.22940 0.23259 0.23420 Alpha virt. eigenvalues -- 0.23842 0.24001 0.25526 0.29434 0.30173 Alpha virt. eigenvalues -- 0.30485 0.31710 0.34296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166728 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167044 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368408 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368271 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851913 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855031 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851887 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.821193 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821260 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.858607 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.557455 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849115 Mulliken charges: 1 1 C 0.055608 2 C 0.055506 3 C -0.166728 4 C -0.144138 5 C -0.143557 6 C -0.167044 7 C -0.368408 8 C -0.368271 9 H 0.148087 10 H 0.144969 11 H 0.144756 12 H 0.148113 13 H 0.178807 14 H 0.178740 15 S 1.141393 16 O -0.557455 17 O -0.582111 18 H 0.150847 19 H 0.150885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055608 2 C 0.055506 3 C -0.018642 4 C 0.000831 5 C 0.001199 6 C -0.018931 7 C -0.038755 8 C -0.038646 15 S 1.141393 16 O -0.557455 17 O -0.582111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1848 Y= -0.0647 Z= -1.9212 Tot= 1.9312 N-N= 3.074187977430D+02 E-N=-5.440874311472D+02 KE=-3.377915063096D+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 0.000423115 0.000020436 0.002624081 2 6 -0.000599975 -0.000016153 -0.002589474 3 6 -0.001029145 -0.000056293 -0.001322917 4 6 0.002168812 0.000083635 0.014755895 5 6 -0.003564144 -0.000079449 -0.014485006 6 6 -0.000433999 0.000056398 0.001612158 7 6 -0.000003855 -0.000013916 -0.000038768 8 6 0.000005171 -0.000004852 0.000036907 9 1 0.000123705 -0.000008942 0.000634480 10 1 0.000208081 -0.000016628 -0.007049564 11 1 0.002837476 0.000012479 0.006453138 12 1 -0.000125999 0.000009783 -0.000633378 13 1 -0.000053243 0.000009209 -0.000241835 14 1 0.000045348 0.000012469 0.000244434 15 16 -0.000014114 0.000003391 -0.000002867 16 8 0.000005556 -0.000002272 -0.000001123 17 8 0.000009142 -0.000008068 0.000003271 18 1 0.000017731 0.000003726 0.000094366 19 1 -0.000019663 -0.000004954 -0.000093797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014755895 RMS 0.003148714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005722981 RMS 0.000974046 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00480 0.01295 0.01408 0.01670 Eigenvalues --- 0.01767 0.01805 0.01996 0.02096 0.02131 Eigenvalues --- 0.02164 0.02296 0.02361 0.02469 0.03103 Eigenvalues --- 0.04252 0.04919 0.05177 0.06589 0.12009 Eigenvalues --- 0.15721 0.15845 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19021 0.21671 0.22025 0.22573 Eigenvalues --- 0.23051 0.24590 0.25000 0.32002 0.33344 Eigenvalues --- 0.34080 0.34843 0.34843 0.34993 0.35009 Eigenvalues --- 0.35009 0.35123 0.36222 0.36225 0.36609 Eigenvalues --- 0.53011 0.53693 0.54757 0.55672 1.18244 Eigenvalues --- 1.20025 RFO step: Lambda=-3.52064257D-03 EMin= 3.53026708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01880285 RMS(Int)= 0.00311119 Iteration 2 RMS(Cart)= 0.00199506 RMS(Int)= 0.00114754 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00114749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81062 -0.00001 0.00000 0.00084 -0.00008 2.81055 R2 2.78433 0.00007 0.00000 0.00058 0.00017 2.78450 R3 2.53837 0.00000 0.00000 0.00002 0.00002 2.53838 R4 2.78434 0.00007 0.00000 0.00056 0.00015 2.78449 R5 2.53837 0.00000 0.00000 0.00000 -0.00001 2.53836 R6 2.54520 0.00078 0.00000 0.00112 0.00158 2.54678 R7 2.05931 0.00001 0.00000 0.00003 0.00003 2.05933 R8 2.75544 0.00002 0.00000 -0.00073 0.00017 2.75560 R9 2.05660 0.00036 0.00000 0.00101 0.00101 2.05761 R10 2.54520 0.00077 0.00000 0.00110 0.00157 2.54677 R11 2.05660 0.00034 0.00000 0.00096 0.00096 2.05757 R12 2.05930 0.00001 0.00000 0.00002 0.00002 2.05932 R13 2.05268 0.00000 0.00000 0.00003 0.00003 2.05272 R14 2.03731 0.00000 0.00000 0.00001 0.00001 2.03732 R15 2.05263 0.00000 0.00000 -0.00002 -0.00001 2.05262 R16 2.03735 0.00000 0.00000 0.00001 0.00001 2.03736 R17 4.25202 0.00001 0.00000 0.00080 0.00081 4.25283 R18 4.25734 -0.00002 0.00000 -0.00096 -0.00096 4.25638 R19 2.65247 -0.00001 0.00000 0.00000 0.00000 2.65246 R20 2.65812 0.00001 0.00000 0.00001 0.00001 2.65813 A1 2.04471 0.00001 0.00000 0.00042 -0.00022 2.04449 A2 2.13942 0.00000 0.00000 -0.00013 0.00001 2.13943 A3 2.09905 -0.00001 0.00000 -0.00027 0.00002 2.09907 A4 2.04469 0.00001 0.00000 0.00044 -0.00020 2.04449 A5 2.13949 -0.00001 0.00000 -0.00020 -0.00006 2.13942 A6 2.09901 -0.00001 0.00000 -0.00026 0.00003 2.09904 A7 2.13241 0.00015 0.00000 -0.00109 -0.00022 2.13218 A8 2.03027 -0.00007 0.00000 0.00055 0.00009 2.03036 A9 2.12051 -0.00007 0.00000 0.00055 0.00011 2.12061 A10 2.10608 -0.00016 0.00000 0.00071 -0.00119 2.10489 A11 2.11693 0.00107 0.00000 0.01750 0.01236 2.12929 A12 2.04738 -0.00030 0.00000 0.00677 0.00163 2.04900 A13 2.10608 -0.00016 0.00000 0.00067 -0.00123 2.10485 A14 2.04737 -0.00029 0.00000 0.00674 0.00160 2.04897 A15 2.11723 0.00105 0.00000 0.01728 0.01214 2.12936 A16 2.13240 0.00015 0.00000 -0.00107 -0.00020 2.13220 A17 2.03027 -0.00008 0.00000 0.00052 0.00007 2.03034 A18 2.12051 -0.00007 0.00000 0.00054 0.00009 2.12061 A19 2.15126 0.00001 0.00000 0.00024 0.00014 2.15139 A20 2.15722 -0.00001 0.00000 -0.00010 -0.00007 2.15716 A21 1.97470 -0.00001 0.00000 -0.00011 -0.00007 1.97463 A22 2.15150 0.00000 0.00000 -0.00003 -0.00013 2.15137 A23 2.15715 0.00000 0.00000 0.00001 0.00005 2.15720 A24 1.97452 0.00000 0.00000 -0.00001 0.00003 1.97456 A25 2.86006 -0.00003 0.00000 -0.00085 -0.00088 2.85918 A26 2.85596 0.00003 0.00000 0.00087 0.00085 2.85681 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94286 0.00000 0.00000 0.00000 -0.00006 0.94281 A29 2.52490 0.00003 0.00000 0.00008 0.00010 2.52501 A30 2.52677 -0.00002 0.00000 -0.00005 -0.00002 2.52675 D1 -0.00179 0.00103 0.00000 0.04466 0.04460 0.04280 D2 3.13849 0.00051 0.00000 0.02260 0.02260 -3.12210 D3 3.14080 0.00051 0.00000 0.02263 0.02263 -3.11976 D4 -0.00211 -0.00001 0.00000 0.00058 0.00063 -0.00147 D5 0.00153 -0.00017 0.00000 -0.01148 -0.01145 -0.00992 D6 -3.13894 -0.00024 0.00000 -0.00306 -0.00286 3.14139 D7 -3.14104 0.00034 0.00000 0.01001 0.00999 -3.13105 D8 0.00168 0.00027 0.00000 0.01843 0.01858 0.02026 D9 -0.00086 0.00003 0.00000 0.00020 0.00017 -0.00068 D10 3.13683 0.00015 0.00000 0.00820 0.00818 -3.13818 D11 -3.14142 -0.00051 0.00000 -0.02249 -0.02246 3.11930 D12 -0.00373 -0.00039 0.00000 -0.01449 -0.01446 -0.01819 D13 0.00101 -0.00017 0.00000 -0.01156 -0.01152 -0.01051 D14 3.14125 -0.00024 0.00000 -0.00311 -0.00291 3.13835 D15 -3.13930 0.00034 0.00000 0.00995 0.00993 -3.12936 D16 0.00094 0.00027 0.00000 0.01841 0.01855 0.01950 D17 0.00073 0.00003 0.00000 0.00025 0.00021 0.00094 D18 -3.13684 0.00015 0.00000 0.00825 0.00821 -3.12862 D19 3.14096 -0.00051 0.00000 -0.02247 -0.02245 3.11852 D20 0.00340 -0.00039 0.00000 -0.01447 -0.01445 -0.01105 D21 0.00017 -0.00153 0.00000 -0.05502 -0.05501 -0.05484 D22 2.96589 0.00257 0.00000 0.11572 0.11637 3.08226 D23 -3.14000 -0.00147 0.00000 -0.06391 -0.06407 3.07912 D24 -0.17428 0.00264 0.00000 0.10683 0.10731 -0.06697 D25 -0.00054 0.00244 0.00000 0.09032 0.09024 0.08970 D26 -2.97504 -0.00164 0.00000 -0.07494 -0.07458 -3.04962 D27 -2.97306 -0.00164 0.00000 -0.07491 -0.07454 -3.04760 D28 0.33563 -0.00572 0.00000 -0.24017 -0.23936 0.09627 D29 -0.00036 -0.00153 0.00000 -0.05511 -0.05509 -0.05545 D30 3.14005 -0.00147 0.00000 -0.06396 -0.06411 3.07593 D31 2.96739 0.00257 0.00000 0.11573 0.11638 3.08377 D32 -0.17539 0.00264 0.00000 0.10687 0.10735 -0.06804 D33 -1.32924 0.00002 0.00000 0.00066 0.00067 -1.32856 D34 1.81589 -0.00009 0.00000 -0.00658 -0.00658 1.80932 D35 1.32577 0.00002 0.00000 0.00101 0.00100 1.32677 D36 -1.81947 -0.00009 0.00000 -0.00624 -0.00625 -1.82572 D37 1.46609 -0.00005 0.00000 -0.00131 -0.00132 1.46477 D38 -0.91050 -0.00002 0.00000 -0.00125 -0.00125 -0.91176 D39 -1.45975 -0.00005 0.00000 -0.00173 -0.00171 -1.46146 D40 0.91430 -0.00002 0.00000 -0.00162 -0.00161 0.91269 D41 -2.26918 0.00000 0.00000 -0.00002 -0.00004 -2.26921 D42 2.20432 0.00000 0.00000 -0.00006 -0.00004 2.20429 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.098182 0.001800 NO RMS Displacement 0.020044 0.001200 NO Predicted change in Energy=-2.040733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920440 -0.294876 0.000352 2 6 0 -1.922819 -1.782133 -0.007218 3 6 0 -0.632199 -2.455211 -0.236210 4 6 0 0.508426 -1.768082 -0.443877 5 6 0 0.494837 -0.311796 -0.517336 6 6 0 -0.638505 0.376670 -0.276863 7 6 0 -3.029769 0.429093 0.223045 8 6 0 -3.034133 -2.504771 0.209746 9 1 0 -0.648558 -3.544841 -0.235988 10 1 0 1.469578 -2.266638 -0.558791 11 1 0 1.428770 0.185666 -0.773901 12 1 0 -0.651872 1.466301 -0.268207 13 1 0 -4.003017 -0.014802 0.411956 14 1 0 -4.005664 -2.059712 0.404374 15 16 0 -7.212596 -1.024941 -0.529805 16 8 0 -8.590191 -1.052800 -0.262195 17 8 0 -5.996943 -1.031755 0.177811 18 1 0 -3.047393 1.507033 0.229220 19 1 0 -3.052426 -3.582700 0.219427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487278 0.000000 3 C 2.526375 1.473489 0.000000 4 C 2.875250 2.470186 1.347700 0.000000 5 C 2.470191 2.875269 2.437923 1.458202 0.000000 6 C 1.473492 2.526381 2.832180 2.437890 1.347693 7 C 1.343255 2.483522 3.778686 4.217960 3.676945 8 C 2.483505 1.343242 2.443485 3.676909 4.217987 9 H 3.497972 2.187056 1.089753 2.130423 3.440798 10 H 3.961402 3.470926 2.134732 1.088841 2.184776 11 H 3.470964 3.961462 3.392777 2.184738 1.088818 12 H 2.187037 3.497962 3.921691 3.440695 2.130407 13 H 2.141258 2.761592 4.211665 4.915237 4.602442 14 H 2.761529 2.141192 3.456448 4.602346 4.915208 15 S 5.368517 5.369188 6.740437 7.757179 7.740365 16 O 6.717809 6.711989 8.080660 9.128498 9.118767 17 O 4.146367 4.146781 5.565799 6.576359 6.568468 18 H 2.137588 3.484134 4.663600 4.880911 4.051281 19 H 3.484131 2.137620 2.708567 4.051231 4.881055 6 7 8 9 10 6 C 0.000000 7 C 2.443522 0.000000 8 C 3.778694 2.933898 0.000000 9 H 3.921737 4.655430 2.640339 0.000000 10 H 3.392724 5.303051 4.575015 2.494895 0.000000 11 H 2.134749 4.575121 5.303161 4.303641 2.462059 12 H 1.089747 2.640364 4.655429 5.011246 4.303466 13 H 3.456539 1.086251 2.679472 4.912575 5.996866 14 H 4.211627 2.679440 1.086200 3.726370 5.563163 15 S 6.726602 4.491886 4.494039 7.037245 8.770564 16 O 8.079165 5.774925 5.762008 8.323490 10.137076 17 O 5.559069 3.307604 3.308933 5.923854 7.603713 18 H 2.708613 1.078102 4.011874 5.611797 5.938399 19 H 4.663682 4.011858 1.078127 2.446920 4.773484 11 12 13 14 15 11 H 0.000000 12 H 2.494960 0.000000 13 H 5.563340 3.726454 0.000000 14 H 5.996927 4.912540 2.044925 0.000000 15 S 8.729167 7.022664 3.494094 3.496834 0.000000 16 O 10.108176 8.328434 4.751219 4.740893 1.403624 17 O 7.584793 5.916840 2.250502 2.252380 1.406620 18 H 4.773710 2.446960 1.806265 3.697382 4.933146 19 H 5.938720 5.611849 3.697375 1.806201 4.940698 16 17 18 19 16 O 0.000000 17 O 2.630396 0.000000 18 H 6.125099 3.892034 0.000000 19 H 6.107307 3.896053 5.089745 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 -1.552380 -0.741377 0.189728 2 6 0 -1.551126 0.745729 0.167181 3 6 0 -2.842243 1.415490 -0.068632 4 6 0 -3.982337 0.725442 -0.269417 5 6 0 -3.967643 -0.731500 -0.328206 6 6 0 -2.833793 -1.416652 -0.080764 7 6 0 -0.442515 -1.462227 0.419747 8 6 0 -0.440369 1.471357 0.376903 9 1 0 -2.826708 2.505079 -0.079383 10 1 0 -4.943860 1.222088 -0.389386 11 1 0 -4.901187 -1.232226 -0.579788 12 1 0 -2.819602 -2.506129 -0.061135 13 1 0 0.530387 -1.015716 0.604219 14 1 0 0.531489 1.029015 0.576044 15 16 0 3.739249 -0.012684 -0.347531 16 8 0 5.116809 0.018911 -0.080157 17 8 0 2.523555 0.000336 0.359929 18 1 0 -0.424076 -2.540037 0.436779 19 1 0 -0.422892 2.549341 0.375729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9542983 0.3005335 0.2771029 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 307.3881088756 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000819 -0.000016 -0.000202 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151840662427E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9996 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 -0.000096413 0.000073157 -0.001077020 2 6 0.000336294 -0.000069005 0.001032253 3 6 0.000555627 0.000463379 -0.001032981 4 6 -0.000957967 -0.000528321 -0.001354160 5 6 -0.000362919 0.000512698 0.001618698 6 6 0.000891380 -0.000458306 0.000745161 7 6 -0.000028943 0.000013292 -0.000220936 8 6 0.000048540 -0.000027194 0.000214145 9 1 0.000299486 0.000063946 0.001486646 10 1 -0.000466996 0.000184903 -0.001280516 11 1 0.000055842 -0.000177599 0.001358522 12 1 -0.000284786 -0.000057573 -0.001488835 13 1 0.000085954 0.000002713 0.000340607 14 1 -0.000075071 0.000005350 -0.000341048 15 16 0.000004017 0.000002819 -0.000000157 16 8 -0.000002476 -0.000002802 0.000000258 17 8 -0.000002786 -0.000003694 -0.000000117 18 1 0.000040546 -0.000002024 0.000209655 19 1 -0.000039330 0.000004261 -0.000210176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618698 RMS 0.000597751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155966 RMS 0.000365435 Search for a local minimum. Step number 2 out of a maximum of 102 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 DE= -1.78D-03 DEPred=-2.04D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1506D+00 Trust test= 8.72D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00353 0.00480 0.01271 0.01406 0.01496 Eigenvalues --- 0.01778 0.01782 0.01889 0.01997 0.02096 Eigenvalues --- 0.02279 0.02352 0.02458 0.03103 0.03218 Eigenvalues --- 0.04252 0.04919 0.05177 0.06591 0.12010 Eigenvalues --- 0.15943 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.19018 0.21669 0.21976 0.22550 Eigenvalues --- 0.23048 0.24585 0.25000 0.31992 0.33342 Eigenvalues --- 0.34073 0.34843 0.34844 0.34988 0.35009 Eigenvalues --- 0.35031 0.35122 0.36222 0.36225 0.36606 Eigenvalues --- 0.53005 0.53692 0.54878 0.55673 1.18244 Eigenvalues --- 1.20025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.05176569D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01443 -0.01443 Iteration 1 RMS(Cart)= 0.01728316 RMS(Int)= 0.00023746 Iteration 2 RMS(Cart)= 0.00031866 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81055 0.00002 0.00000 -0.00003 0.00000 2.81055 R2 2.78450 -0.00015 0.00000 -0.00045 -0.00043 2.78407 R3 2.53838 -0.00002 0.00000 -0.00007 -0.00007 2.53831 R4 2.78449 -0.00015 0.00000 -0.00044 -0.00042 2.78407 R5 2.53836 -0.00001 0.00000 0.00005 0.00005 2.53841 R6 2.54678 -0.00102 0.00002 -0.00161 -0.00161 2.54518 R7 2.05933 -0.00007 0.00000 -0.00020 -0.00019 2.05914 R8 2.75560 -0.00023 0.00000 -0.00056 -0.00059 2.75501 R9 2.05761 -0.00036 0.00001 -0.00092 -0.00091 2.05670 R10 2.54677 -0.00100 0.00002 -0.00160 -0.00159 2.54518 R11 2.05757 -0.00035 0.00001 -0.00090 -0.00089 2.05668 R12 2.05932 -0.00007 0.00000 -0.00019 -0.00019 2.05913 R13 2.05272 0.00000 0.00000 -0.00010 -0.00010 2.05262 R14 2.03732 0.00000 0.00000 0.00000 0.00000 2.03732 R15 2.05262 0.00000 0.00000 0.00009 0.00009 2.05271 R16 2.03736 -0.00001 0.00000 -0.00001 -0.00001 2.03735 R17 4.25283 0.00002 0.00001 -0.00001 0.00000 4.25283 R18 4.25638 -0.00001 -0.00001 0.00022 0.00021 4.25659 R19 2.65246 0.00000 0.00000 0.00000 0.00000 2.65247 R20 2.65813 0.00000 0.00000 0.00000 0.00000 2.65813 A1 2.04449 -0.00007 0.00000 0.00029 0.00016 2.04465 A2 2.13943 0.00003 0.00000 -0.00003 -0.00004 2.13939 A3 2.09907 0.00005 0.00000 0.00009 0.00007 2.09914 A4 2.04449 -0.00006 0.00000 0.00021 0.00007 2.04456 A5 2.13942 0.00001 0.00000 0.00019 0.00017 2.13959 A6 2.09904 0.00006 0.00000 0.00001 -0.00002 2.09902 A7 2.13218 -0.00009 0.00000 0.00039 0.00023 2.13241 A8 2.03036 0.00007 0.00000 0.00002 0.00006 2.03042 A9 2.12061 0.00002 0.00000 -0.00032 -0.00029 2.12033 A10 2.10489 0.00020 -0.00002 0.00124 0.00098 2.10587 A11 2.12929 0.00000 0.00018 0.00073 0.00093 2.13022 A12 2.04900 -0.00020 0.00002 -0.00196 -0.00191 2.04710 A13 2.10485 0.00020 -0.00002 0.00124 0.00097 2.10582 A14 2.04897 -0.00020 0.00002 -0.00191 -0.00186 2.04711 A15 2.12936 0.00000 0.00018 0.00068 0.00088 2.13025 A16 2.13220 -0.00009 0.00000 0.00035 0.00019 2.13238 A17 2.03034 0.00008 0.00000 0.00006 0.00009 2.03043 A18 2.12061 0.00002 0.00000 -0.00028 -0.00025 2.12036 A19 2.15139 -0.00002 0.00000 -0.00040 -0.00041 2.15099 A20 2.15716 0.00001 0.00000 0.00022 0.00021 2.15737 A21 1.97463 0.00001 0.00000 0.00021 0.00019 1.97482 A22 2.15137 -0.00004 0.00000 0.00027 0.00026 2.15164 A23 2.15720 0.00002 0.00000 -0.00009 -0.00011 2.15709 A24 1.97456 0.00002 0.00000 -0.00008 -0.00010 1.97446 A25 2.85918 -0.00013 -0.00001 -0.00110 -0.00112 2.85807 A26 2.85681 0.00012 0.00001 0.00109 0.00110 2.85791 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94281 0.00002 0.00000 0.00006 0.00006 0.94287 A29 2.52501 -0.00002 0.00000 -0.00009 -0.00008 2.52492 A30 2.52675 0.00000 0.00000 0.00003 0.00003 2.52678 D1 0.04280 -0.00056 0.00064 -0.02998 -0.02933 0.01347 D2 -3.12210 -0.00020 0.00033 -0.01020 -0.00987 -3.13196 D3 -3.11976 -0.00020 0.00033 -0.01028 -0.00995 -3.12971 D4 -0.00147 0.00016 0.00001 0.00951 0.00952 0.00804 D5 -0.00992 0.00014 -0.00017 0.01085 0.01069 0.00077 D6 3.14139 -0.00024 -0.00004 -0.00392 -0.00396 3.13743 D7 -3.13105 -0.00022 0.00014 -0.00837 -0.00822 -3.13927 D8 0.02026 -0.00059 0.00027 -0.02314 -0.02287 -0.00261 D9 -0.00068 -0.00001 0.00000 -0.00588 -0.00587 -0.00656 D10 -3.13818 -0.00030 0.00012 -0.01663 -0.01651 3.12850 D11 3.11930 0.00036 -0.00032 0.01443 0.01410 3.13340 D12 -0.01819 0.00007 -0.00021 0.00367 0.00346 -0.01473 D13 -0.01051 0.00014 -0.00017 0.01087 0.01071 0.00020 D14 3.13835 -0.00024 -0.00004 -0.00391 -0.00395 3.13440 D15 -3.12936 -0.00022 0.00014 -0.00843 -0.00829 -3.13765 D16 0.01950 -0.00059 0.00027 -0.02321 -0.02294 -0.00344 D17 0.00094 -0.00002 0.00000 -0.00594 -0.00593 -0.00499 D18 -3.12862 -0.00030 0.00012 -0.01669 -0.01657 3.13799 D19 3.11852 0.00036 -0.00032 0.01445 0.01412 3.13264 D20 -0.01105 0.00007 -0.00021 0.00369 0.00348 -0.00756 D21 -0.05484 0.00072 -0.00079 0.02802 0.02723 -0.02761 D22 3.08226 0.00035 0.00168 0.03183 0.03352 3.11578 D23 3.07912 0.00112 -0.00092 0.04356 0.04263 3.12175 D24 -0.06697 0.00075 0.00155 0.04737 0.04892 -0.01805 D25 0.08970 -0.00116 0.00130 -0.04862 -0.04733 0.04238 D26 -3.04962 -0.00080 -0.00108 -0.05220 -0.05327 -3.10289 D27 -3.04760 -0.00081 -0.00108 -0.05226 -0.05333 -3.10093 D28 0.09627 -0.00045 -0.00345 -0.05585 -0.05928 0.03699 D29 -0.05545 0.00072 -0.00079 0.02804 0.02724 -0.02820 D30 3.07593 0.00112 -0.00092 0.04357 0.04264 3.11857 D31 3.08377 0.00035 0.00168 0.03179 0.03348 3.11724 D32 -0.06804 0.00075 0.00155 0.04732 0.04887 -0.01916 D33 -1.32856 -0.00012 0.00001 -0.00227 -0.00226 -1.33082 D34 1.80932 0.00014 -0.00009 0.00747 0.00738 1.81669 D35 1.32677 -0.00012 0.00001 -0.00249 -0.00248 1.32429 D36 -1.82572 0.00014 -0.00009 0.00725 0.00716 -1.81856 D37 1.46477 0.00002 -0.00002 0.00333 0.00332 1.46808 D38 -0.91176 0.00001 -0.00002 0.00324 0.00322 -0.90854 D39 -1.46146 0.00002 -0.00002 0.00361 0.00358 -1.45787 D40 0.91269 0.00001 -0.00002 0.00355 0.00353 0.91622 D41 -2.26921 0.00000 0.00000 -0.00003 -0.00002 -2.26924 D42 2.20429 -0.00001 0.00000 -0.00008 -0.00008 2.20421 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.103369 0.001800 NO RMS Displacement 0.017282 0.001200 NO Predicted change in Energy=-2.432396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921592 -0.293906 -0.007700 2 6 0 -1.921801 -1.781161 0.000919 3 6 0 -0.633894 -2.454912 -0.239645 4 6 0 0.504294 -1.769175 -0.459407 5 6 0 0.497840 -0.311911 -0.501565 6 6 0 -0.636968 0.376668 -0.273368 7 6 0 -3.030924 0.430792 0.212369 8 6 0 -3.033002 -2.503254 0.220420 9 1 0 -0.647866 -3.544354 -0.223562 10 1 0 1.458934 -2.268625 -0.613491 11 1 0 1.441161 0.185188 -0.719594 12 1 0 -0.652807 1.466176 -0.280568 13 1 0 -4.003414 -0.012846 0.405437 14 1 0 -4.005292 -2.057939 0.410889 15 16 0 -7.212626 -1.029979 -0.529863 16 8 0 -8.590214 -1.056616 -0.262092 17 8 0 -5.996975 -1.031986 0.177787 18 1 0 -3.047475 1.508727 0.221496 19 1 0 -3.052291 -3.581181 0.227079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487279 0.000000 3 C 2.526245 1.473268 0.000000 4 C 2.874958 2.469410 1.346850 0.000000 5 C 2.469389 2.875039 2.437597 1.457888 0.000000 6 C 1.473265 2.526312 2.831783 2.437567 1.346849 7 C 1.343218 2.483465 3.778539 4.217690 3.676069 8 C 2.483644 1.343267 2.443300 3.676072 4.217831 9 H 3.497768 2.186813 1.089650 2.129403 3.440729 10 H 3.961623 3.470518 2.134103 1.088360 2.182878 11 H 3.470509 3.961715 3.392099 2.182877 1.088347 12 H 2.186815 3.497824 3.921347 3.440692 2.129418 13 H 2.140948 2.761102 4.211115 4.914477 4.601455 14 H 2.762034 2.141405 3.456459 4.601866 4.915220 15 S 5.367448 5.370179 6.737534 7.752563 7.743882 16 O 6.716916 6.712814 8.078290 9.124515 9.121659 17 O 4.145831 4.147238 5.564315 6.573885 6.569829 18 H 2.137669 3.484129 4.663524 4.880915 4.050530 19 H 3.484218 2.137575 2.708312 4.050176 4.880827 6 7 8 9 10 6 C 0.000000 7 C 2.443337 0.000000 8 C 3.778724 2.934058 0.000000 9 H 3.921353 4.655189 2.640053 0.000000 10 H 3.392058 5.303557 4.574708 2.493620 0.000000 11 H 2.134104 4.574759 5.303724 4.303437 2.456170 12 H 1.089647 2.640160 4.655394 5.010856 4.303373 13 H 3.456220 1.086199 2.679191 4.911913 5.996999 14 H 4.212021 2.680034 1.086247 3.726159 5.563408 15 S 6.729318 4.491257 4.494744 7.036474 8.759976 16 O 8.081371 5.774358 5.762655 8.322933 10.128071 17 O 5.560353 3.307322 3.309318 5.923347 7.599077 18 H 2.708688 1.078101 4.012008 5.611579 5.939134 19 H 4.663561 4.012056 1.078120 2.446567 4.772893 11 12 13 14 15 11 H 0.000000 12 H 2.493667 0.000000 13 H 5.563121 3.726215 0.000000 14 H 5.997788 4.912907 2.045101 0.000000 15 S 8.740747 7.023116 3.494050 3.496957 0.000000 16 O 10.118294 8.328701 4.751188 4.740998 1.403624 17 O 7.590301 5.917012 2.250501 2.252491 1.406620 18 H 4.773390 2.447103 1.806333 3.697890 4.935388 19 H 5.939094 5.611687 3.697223 1.806174 4.938621 16 17 18 19 16 O 0.000000 17 O 2.630397 0.000000 18 H 6.126729 3.893159 0.000000 19 H 6.105842 3.895123 5.089913 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 -1.551804 -0.742356 0.181659 2 6 0 -1.551749 0.744909 0.175318 3 6 0 -2.839714 1.416074 -0.072074 4 6 0 -3.977821 0.728043 -0.284982 5 6 0 -3.971213 -0.729571 -0.312480 6 6 0 -2.836346 -1.415702 -0.077313 7 6 0 -0.442409 -1.464689 0.409060 8 6 0 -0.440633 1.469290 0.387599 9 1 0 -2.825855 2.505623 -0.066948 10 1 0 -4.932504 1.225818 -0.444128 11 1 0 -4.914472 -1.228936 -0.525544 12 1 0 -2.820394 -2.505226 -0.073553 13 1 0 0.530027 -1.019031 0.597703 14 1 0 0.531693 1.026013 0.582584 15 16 0 3.739179 -0.011024 -0.347625 16 8 0 5.116752 0.018448 -0.080069 17 8 0 2.523494 -0.002025 0.359910 18 1 0 -0.425747 -2.542476 0.429029 19 1 0 -0.421456 2.547231 0.383415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9547732 0.3005590 0.2771158 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 307.4064032625 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000456 -0.000002 0.000117 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155010065673E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9995 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 0.000057371 -0.000011794 0.000515512 2 6 -0.000194550 -0.000013110 -0.000490110 3 6 0.000182420 -0.000073843 0.000520379 4 6 -0.000147383 -0.000160816 -0.001089191 5 6 0.000272336 0.000156989 0.001063904 6 6 -0.000030987 0.000073169 -0.000549334 7 6 0.000008134 0.000009763 0.000209531 8 6 -0.000049288 0.000003017 -0.000202788 9 1 0.000044201 -0.000052061 0.000312834 10 1 -0.000120861 -0.000046604 -0.000434589 11 1 0.000056695 0.000048312 0.000447275 12 1 -0.000077537 0.000049627 -0.000305443 13 1 -0.000015986 0.000018411 0.000089995 14 1 0.000013783 0.000012137 -0.000087928 15 16 0.000001511 0.000004378 -0.000000293 16 8 -0.000000777 -0.000002199 0.000000071 17 8 -0.000001200 -0.000007919 0.000000121 18 1 -0.000040747 -0.000005783 -0.000221432 19 1 0.000042865 -0.000001676 0.000221486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089191 RMS 0.000279451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583039 RMS 0.000134097 Search for a local minimum. Step number 3 out of a maximum of 102 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 DE= -3.17D-04 DEPred=-2.43D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9659D-01 Trust test= 1.30D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00353 0.00480 0.00931 0.01331 0.01406 Eigenvalues --- 0.01752 0.01782 0.01996 0.02067 0.02096 Eigenvalues --- 0.02352 0.02434 0.02458 0.03040 0.03103 Eigenvalues --- 0.04252 0.04919 0.05177 0.06600 0.12009 Eigenvalues --- 0.15970 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.19021 0.21670 0.21994 0.22560 Eigenvalues --- 0.23051 0.24589 0.25000 0.31993 0.33344 Eigenvalues --- 0.34077 0.34843 0.34848 0.34992 0.35009 Eigenvalues --- 0.35041 0.35126 0.36222 0.36225 0.36697 Eigenvalues --- 0.53008 0.53694 0.55064 0.55680 1.18244 Eigenvalues --- 1.20025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.37121357D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43689 -0.42924 -0.00766 Iteration 1 RMS(Cart)= 0.01207982 RMS(Int)= 0.00012088 Iteration 2 RMS(Cart)= 0.00015281 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81055 0.00008 0.00000 0.00019 0.00025 2.81080 R2 2.78407 0.00011 -0.00019 0.00056 0.00040 2.78447 R3 2.53831 0.00005 -0.00003 0.00019 0.00016 2.53847 R4 2.78407 0.00012 -0.00018 0.00056 0.00041 2.78448 R5 2.53841 -0.00001 0.00002 -0.00008 -0.00006 2.53835 R6 2.54518 0.00005 -0.00069 0.00076 0.00004 2.54522 R7 2.05914 0.00006 -0.00008 0.00029 0.00021 2.05935 R8 2.75501 0.00023 -0.00026 0.00118 0.00086 2.75587 R9 2.05670 -0.00002 -0.00039 0.00025 -0.00014 2.05656 R10 2.54518 0.00005 -0.00068 0.00077 0.00005 2.54523 R11 2.05668 -0.00002 -0.00038 0.00026 -0.00012 2.05656 R12 2.05913 0.00005 -0.00008 0.00028 0.00019 2.05933 R13 2.05262 0.00001 -0.00004 0.00014 0.00009 2.05271 R14 2.03732 -0.00001 0.00000 -0.00003 -0.00003 2.03729 R15 2.05271 -0.00001 0.00004 -0.00013 -0.00009 2.05262 R16 2.03735 0.00000 -0.00001 0.00001 0.00001 2.03736 R17 4.25283 0.00000 0.00001 0.00030 0.00030 4.25313 R18 4.25659 0.00000 0.00008 -0.00039 -0.00031 4.25628 R19 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R20 2.65813 0.00000 0.00000 0.00000 0.00000 2.65813 A1 2.04465 0.00002 0.00007 0.00006 0.00005 2.04470 A2 2.13939 -0.00001 -0.00002 0.00003 0.00001 2.13941 A3 2.09914 -0.00001 0.00003 -0.00010 -0.00006 2.09908 A4 2.04456 0.00003 0.00003 0.00018 0.00013 2.04470 A5 2.13959 -0.00001 0.00007 -0.00020 -0.00013 2.13946 A6 2.09902 -0.00001 -0.00001 0.00000 0.00000 2.09902 A7 2.13241 -0.00003 0.00010 0.00008 0.00000 2.13242 A8 2.03042 0.00000 0.00003 -0.00018 -0.00010 2.03032 A9 2.12033 0.00003 -0.00012 0.00018 0.00012 2.12045 A10 2.10587 0.00001 0.00042 0.00004 0.00019 2.10605 A11 2.13022 -0.00006 0.00050 -0.00057 0.00001 2.13024 A12 2.04710 0.00005 -0.00082 0.00054 -0.00020 2.04690 A13 2.10582 0.00001 0.00042 0.00008 0.00023 2.10605 A14 2.04711 0.00005 -0.00080 0.00051 -0.00020 2.04691 A15 2.13025 -0.00006 0.00048 -0.00058 -0.00002 2.13023 A16 2.13238 -0.00003 0.00008 0.00013 0.00003 2.13242 A17 2.03043 0.00000 0.00004 -0.00022 -0.00012 2.03031 A18 2.12036 0.00003 -0.00011 0.00015 0.00010 2.12046 A19 2.15099 0.00001 -0.00018 0.00048 0.00030 2.15128 A20 2.15737 -0.00001 0.00009 -0.00024 -0.00016 2.15721 A21 1.97482 0.00000 0.00008 -0.00020 -0.00012 1.97470 A22 2.15164 0.00001 0.00011 -0.00029 -0.00019 2.15145 A23 2.15709 -0.00001 -0.00005 0.00015 0.00009 2.15718 A24 1.97446 -0.00001 -0.00004 0.00013 0.00008 1.97454 A25 2.85807 -0.00002 -0.00049 0.00015 -0.00035 2.85772 A26 2.85791 0.00002 0.00049 -0.00015 0.00034 2.85825 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94287 0.00001 0.00003 -0.00004 0.00000 0.94287 A29 2.52492 0.00002 -0.00004 0.00005 0.00001 2.52493 A30 2.52678 -0.00003 0.00001 -0.00003 -0.00002 2.52676 D1 0.01347 -0.00004 -0.01247 0.00890 -0.00357 0.00990 D2 -3.13196 -0.00006 -0.00414 0.00073 -0.00341 -3.13537 D3 -3.12971 -0.00006 -0.00417 0.00081 -0.00336 -3.13307 D4 0.00804 -0.00008 0.00416 -0.00736 -0.00320 0.00485 D5 0.00077 -0.00012 0.00458 -0.01248 -0.00789 -0.00712 D6 3.13743 -0.00005 -0.00175 0.00069 -0.00106 3.13638 D7 -3.13927 -0.00010 -0.00352 -0.00458 -0.00810 3.13581 D8 -0.00261 -0.00003 -0.00985 0.00859 -0.00126 -0.00388 D9 -0.00656 0.00007 -0.00256 0.00508 0.00252 -0.00404 D10 3.12850 0.00017 -0.00715 0.01536 0.00821 3.13670 D11 3.13340 0.00005 0.00599 -0.00325 0.00273 3.13614 D12 -0.01473 0.00015 0.00140 0.00702 0.00842 -0.00630 D13 0.00020 -0.00012 0.00459 -0.01252 -0.00793 -0.00773 D14 3.13440 -0.00005 -0.00175 0.00065 -0.00110 3.13330 D15 -3.13765 -0.00010 -0.00354 -0.00455 -0.00809 3.13744 D16 -0.00344 -0.00003 -0.00988 0.00862 -0.00126 -0.00471 D17 -0.00499 0.00007 -0.00259 0.00512 0.00253 -0.00246 D18 3.13799 0.00017 -0.00718 0.01543 0.00825 -3.13695 D19 3.13264 0.00005 0.00600 -0.00329 0.00271 3.13535 D20 -0.00756 0.00015 0.00141 0.00701 0.00842 0.00086 D21 -0.02761 0.00043 0.01148 0.01815 0.02963 0.00202 D22 3.11578 0.00019 0.01554 0.01219 0.02773 -3.13967 D23 3.12175 0.00035 0.01813 0.00432 0.02245 -3.13899 D24 -0.01805 0.00012 0.02220 -0.00165 0.02055 0.00250 D25 0.04238 -0.00058 -0.01999 -0.02100 -0.04100 0.00138 D26 -3.10289 -0.00036 -0.02385 -0.01538 -0.03922 3.14107 D27 -3.10093 -0.00036 -0.02387 -0.01532 -0.03919 -3.14012 D28 0.03699 -0.00014 -0.02773 -0.00969 -0.03741 -0.00043 D29 -0.02820 0.00042 0.01148 0.01811 0.02959 0.00138 D30 3.11857 0.00035 0.01814 0.00427 0.02240 3.14098 D31 3.11724 0.00019 0.01552 0.01220 0.02772 -3.13822 D32 -0.01916 0.00012 0.02218 -0.00164 0.02054 0.00138 D33 -1.33082 0.00001 -0.00098 0.00184 0.00086 -1.32997 D34 1.81669 -0.00008 0.00317 -0.00747 -0.00430 1.81240 D35 1.32429 0.00001 -0.00108 0.00201 0.00093 1.32522 D36 -1.81856 -0.00008 0.00308 -0.00732 -0.00424 -1.82281 D37 1.46808 -0.00005 0.00144 -0.00338 -0.00194 1.46614 D38 -0.90854 -0.00002 0.00140 -0.00330 -0.00191 -0.91044 D39 -1.45787 -0.00005 0.00155 -0.00360 -0.00205 -1.45992 D40 0.91622 -0.00002 0.00153 -0.00357 -0.00204 0.91418 D41 -2.26924 0.00000 -0.00001 -0.00007 -0.00007 -2.26931 D42 2.20421 0.00000 -0.00004 -0.00001 -0.00005 2.20416 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.071636 0.001800 NO RMS Displacement 0.012077 0.001200 NO Predicted change in Energy=-6.293291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921652 -0.293362 -0.008981 2 6 0 -1.921854 -1.780730 0.002194 3 6 0 -0.634281 -2.455178 -0.239518 4 6 0 0.501913 -1.770075 -0.471375 5 6 0 0.500664 -0.311846 -0.489693 6 6 0 -0.636407 0.376934 -0.273524 7 6 0 -3.031399 0.431755 0.208094 8 6 0 -3.032772 -2.502272 0.224735 9 1 0 -0.648273 -3.544680 -0.220435 10 1 0 1.451487 -2.270342 -0.651399 11 1 0 1.449455 0.185380 -0.681842 12 1 0 -0.652636 1.466516 -0.283602 13 1 0 -4.003925 -0.011272 0.402658 14 1 0 -4.005015 -2.056336 0.413709 15 16 0 -7.212733 -1.032759 -0.529879 16 8 0 -8.590311 -1.059444 -0.262057 17 8 0 -5.997092 -1.032152 0.177790 18 1 0 -3.049211 1.509695 0.208075 19 1 0 -3.050872 -3.580127 0.240592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487410 0.000000 3 C 2.526641 1.473482 0.000000 4 C 2.875440 2.469621 1.346871 0.000000 5 C 2.469623 2.875441 2.438146 1.458344 0.000000 6 C 1.473477 2.526640 2.832317 2.438148 1.346877 7 C 1.343300 2.483662 3.779009 4.218296 3.676318 8 C 2.483646 1.343238 2.443463 3.676232 4.218239 9 H 3.498182 2.187028 1.089759 2.129582 3.441477 10 H 3.962224 3.470783 2.134067 1.088287 2.183098 11 H 3.470777 3.962224 3.392661 2.183102 1.088283 12 H 2.187005 3.498171 3.921984 3.441476 2.129588 13 H 2.141234 2.761588 4.211836 4.915271 4.601951 14 H 2.761728 2.141229 3.456534 4.601925 4.915335 15 S 5.367829 5.369913 6.736736 7.750021 7.747117 16 O 6.717287 6.712556 8.077561 9.122354 9.124503 17 O 4.146072 4.147140 5.564072 6.572900 6.571545 18 H 2.137643 3.484281 4.663951 4.881497 4.050494 19 H 3.484286 2.137603 2.708492 4.050366 4.881432 6 7 8 9 10 6 C 0.000000 7 C 2.443552 0.000000 8 C 3.778976 2.934075 0.000000 9 H 3.921991 4.655638 2.640195 0.000000 10 H 3.392663 5.304369 4.574930 2.493724 0.000000 11 H 2.134066 4.575012 5.304311 4.304266 2.455911 12 H 1.089749 2.640267 4.655613 5.011596 4.304267 13 H 3.456603 1.086248 2.679528 4.912598 5.997996 14 H 4.211960 2.679702 1.086198 3.726261 5.563602 15 S 6.730603 4.491432 4.494550 7.035456 8.753005 16 O 8.082568 5.774619 5.762374 8.321905 10.122034 17 O 5.561129 3.307459 3.309177 5.922943 7.596184 18 H 2.708635 1.078086 4.012035 5.612025 5.940005 19 H 4.663935 4.012062 1.078124 2.446689 4.773094 11 12 13 14 15 11 H 0.000000 12 H 2.493730 0.000000 13 H 5.563646 3.726386 0.000000 14 H 5.998063 4.912756 2.045094 0.000000 15 S 8.748740 7.024379 3.494211 3.496788 0.000000 16 O 10.125350 8.329924 4.751363 4.740822 1.403625 17 O 7.594236 5.917723 2.250662 2.252328 1.406620 18 H 4.773233 2.446872 1.806290 3.697624 4.933920 19 H 5.939938 5.612034 3.697472 1.806184 4.940020 16 17 18 19 16 O 0.000000 17 O 2.630398 0.000000 18 H 6.125789 3.892545 0.000000 19 H 6.106709 3.895682 5.089926 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 -1.552060 -0.742984 0.180007 2 6 0 -1.551419 0.744422 0.177011 3 6 0 -2.838784 1.416916 -0.071170 4 6 0 -3.975170 0.729969 -0.296539 5 6 0 -3.974350 -0.728367 -0.300964 6 6 0 -2.837491 -1.415392 -0.078194 7 6 0 -0.442536 -1.466328 0.404028 8 6 0 -0.440297 1.467724 0.392717 9 1 0 -2.824472 2.506546 -0.062467 10 1 0 -4.924590 1.228779 -0.481363 11 1 0 -4.923280 -1.227122 -0.488408 12 1 0 -2.821584 -2.505025 -0.077890 13 1 0 0.530113 -1.021753 0.594405 14 1 0 0.531806 1.023322 0.585972 15 16 0 3.739260 -0.010142 -0.347683 16 8 0 5.116836 0.018688 -0.080067 17 8 0 2.523591 -0.003649 0.359908 18 1 0 -0.425041 -2.544224 0.414279 19 1 0 -0.421881 2.545677 0.398305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9541687 0.3005418 0.2770934 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 307.3944180871 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 -0.000003 0.000077 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155595159644E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9995 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 -0.000068917 -0.000002854 -0.000301758 2 6 0.000110923 0.000041934 0.000294328 3 6 -0.000019383 0.000033569 -0.000194220 4 6 -0.000049525 0.000161911 -0.000026128 5 6 -0.000046886 -0.000158454 0.000045460 6 6 0.000051760 -0.000034466 0.000187178 7 6 0.000028458 -0.000055827 -0.000195749 8 6 0.000044178 -0.000005174 0.000181335 9 1 -0.000014450 0.000013182 -0.000024479 10 1 -0.000008836 -0.000038268 0.000078392 11 1 -0.000035826 0.000038367 -0.000069814 12 1 -0.000001765 -0.000011890 0.000027561 13 1 0.000046675 0.000009894 0.000165415 14 1 -0.000038593 0.000008596 -0.000166411 15 16 0.000001042 0.000003525 -0.000000296 16 8 -0.000000279 -0.000002476 0.000000025 17 8 -0.000001176 -0.000005258 0.000000197 18 1 0.000005485 0.000002038 0.000021500 19 1 -0.000002885 0.000001652 -0.000022537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301758 RMS 0.000092492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133388 RMS 0.000040258 Search for a local minimum. Step number 4 out of a maximum of 102 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= -5.85D-05 DEPred=-6.29D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2813D-01 Trust test= 9.30D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00353 0.00480 0.00890 0.01405 0.01442 Eigenvalues --- 0.01782 0.01789 0.01996 0.02050 0.02096 Eigenvalues --- 0.02352 0.02406 0.02458 0.02944 0.03103 Eigenvalues --- 0.04253 0.04919 0.05177 0.06606 0.12017 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.19021 0.21671 0.22000 0.22565 Eigenvalues --- 0.23050 0.24589 0.25000 0.32001 0.33344 Eigenvalues --- 0.34079 0.34843 0.34849 0.34996 0.35009 Eigenvalues --- 0.35046 0.35127 0.36222 0.36225 0.36760 Eigenvalues --- 0.53010 0.53697 0.55113 0.55687 1.18244 Eigenvalues --- 1.20025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.20203982D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86592 0.20220 -0.07933 0.01121 Iteration 1 RMS(Cart)= 0.00149117 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81080 -0.00008 -0.00003 -0.00017 -0.00018 2.81061 R2 2.78447 -0.00008 -0.00008 -0.00009 -0.00016 2.78430 R3 2.53847 -0.00008 -0.00003 -0.00012 -0.00014 2.53833 R4 2.78448 -0.00007 -0.00008 -0.00007 -0.00015 2.78433 R5 2.53835 -0.00001 0.00001 -0.00001 0.00000 2.53835 R6 2.54522 -0.00007 -0.00013 0.00007 -0.00007 2.54515 R7 2.05935 -0.00001 -0.00004 0.00002 -0.00003 2.05932 R8 2.75587 -0.00013 -0.00016 -0.00013 -0.00030 2.75557 R9 2.05656 0.00000 -0.00005 0.00007 0.00001 2.05658 R10 2.54523 -0.00007 -0.00013 0.00006 -0.00008 2.54515 R11 2.05656 0.00000 -0.00006 0.00007 0.00002 2.05657 R12 2.05933 -0.00001 -0.00004 0.00002 -0.00002 2.05930 R13 2.05271 -0.00001 -0.00002 -0.00002 -0.00004 2.05267 R14 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R15 2.05262 0.00000 0.00002 0.00001 0.00002 2.05264 R16 2.03736 0.00000 0.00000 0.00000 0.00000 2.03735 R17 4.25313 0.00002 -0.00005 0.00019 0.00014 4.25328 R18 4.25628 -0.00002 0.00007 -0.00025 -0.00018 4.25610 R19 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R20 2.65813 0.00000 0.00000 0.00000 0.00000 2.65813 A1 2.04470 -0.00001 0.00001 0.00003 0.00003 2.04473 A2 2.13941 0.00002 0.00000 0.00001 0.00000 2.13941 A3 2.09908 -0.00001 0.00001 -0.00004 -0.00003 2.09905 A4 2.04470 -0.00001 -0.00001 0.00001 -0.00001 2.04469 A5 2.13946 0.00000 0.00003 0.00000 0.00003 2.13949 A6 2.09902 0.00000 0.00000 -0.00001 -0.00002 2.09901 A7 2.13242 0.00000 0.00002 0.00002 0.00000 2.13242 A8 2.03032 -0.00001 0.00002 -0.00009 -0.00006 2.03026 A9 2.12045 0.00001 -0.00004 0.00008 0.00006 2.12050 A10 2.10605 0.00001 0.00005 -0.00003 0.00001 2.10606 A11 2.13024 -0.00005 -0.00008 -0.00030 -0.00030 2.12994 A12 2.04690 0.00004 -0.00012 0.00033 0.00029 2.04719 A13 2.10605 0.00001 0.00005 -0.00002 0.00001 2.10606 A14 2.04691 0.00004 -0.00012 0.00032 0.00028 2.04719 A15 2.13023 -0.00005 -0.00007 -0.00030 -0.00029 2.12993 A16 2.13242 0.00000 0.00001 0.00001 -0.00001 2.13241 A17 2.03031 -0.00001 0.00002 -0.00008 -0.00004 2.03027 A18 2.12046 0.00001 -0.00003 0.00006 0.00005 2.12051 A19 2.15128 0.00002 -0.00007 0.00002 -0.00004 2.15124 A20 2.15721 -0.00001 0.00004 -0.00002 0.00001 2.15722 A21 1.97470 -0.00001 0.00003 0.00000 0.00003 1.97472 A22 2.15145 -0.00002 0.00004 0.00001 0.00005 2.15150 A23 2.15718 0.00001 -0.00002 -0.00001 -0.00003 2.15715 A24 1.97454 0.00001 -0.00002 0.00000 -0.00001 1.97452 A25 2.85772 -0.00008 -0.00002 -0.00041 -0.00043 2.85729 A26 2.85825 0.00007 0.00002 0.00040 0.00043 2.85867 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94287 -0.00001 0.00001 -0.00003 -0.00003 0.94284 A29 2.52493 0.00002 -0.00001 0.00000 -0.00001 2.52492 A30 2.52676 0.00000 0.00000 0.00002 0.00002 2.52678 D1 0.00990 -0.00010 -0.00202 -0.00351 -0.00553 0.00437 D2 -3.13537 -0.00003 -0.00047 -0.00241 -0.00288 -3.13825 D3 -3.13307 -0.00003 -0.00048 -0.00243 -0.00291 -3.13598 D4 0.00485 0.00004 0.00107 -0.00133 -0.00026 0.00459 D5 -0.00712 0.00008 0.00191 0.00241 0.00433 -0.00279 D6 3.13638 0.00005 -0.00010 0.00334 0.00325 3.13962 D7 3.13581 0.00001 0.00041 0.00136 0.00177 3.13758 D8 -0.00388 -0.00002 -0.00160 0.00229 0.00069 -0.00319 D9 -0.00404 0.00003 -0.00074 0.00132 0.00058 -0.00346 D10 3.13670 -0.00005 -0.00232 0.00071 -0.00160 3.13510 D11 3.13614 0.00010 0.00085 0.00244 0.00328 3.13942 D12 -0.00630 0.00002 -0.00073 0.00183 0.00110 -0.00521 D13 -0.00773 0.00008 0.00192 0.00242 0.00434 -0.00340 D14 3.13330 0.00005 -0.00009 0.00335 0.00325 3.13656 D15 3.13744 0.00001 0.00041 0.00134 0.00175 3.13920 D16 -0.00471 -0.00002 -0.00160 0.00227 0.00067 -0.00403 D17 -0.00246 0.00003 -0.00075 0.00132 0.00058 -0.00188 D18 -3.13695 -0.00005 -0.00233 0.00070 -0.00163 -3.13858 D19 3.13535 0.00010 0.00085 0.00245 0.00330 3.13865 D20 0.00086 0.00002 -0.00073 0.00183 0.00110 0.00196 D21 0.00202 -0.00002 -0.00150 0.00002 -0.00148 0.00054 D22 -3.13967 -0.00005 -0.00274 0.00026 -0.00249 3.14103 D23 -3.13899 0.00001 0.00061 -0.00095 -0.00034 -3.13933 D24 0.00250 -0.00002 -0.00063 -0.00071 -0.00135 0.00116 D25 0.00138 -0.00001 0.00126 -0.00133 -0.00007 0.00131 D26 3.14107 0.00002 0.00247 -0.00156 0.00090 -3.14121 D27 -3.14012 0.00002 0.00246 -0.00156 0.00089 -3.13923 D28 -0.00043 0.00004 0.00366 -0.00179 0.00186 0.00144 D29 0.00138 -0.00002 -0.00149 0.00003 -0.00147 -0.00009 D30 3.14098 0.00001 0.00062 -0.00095 -0.00033 3.14065 D31 -3.13822 -0.00005 -0.00274 0.00026 -0.00249 -3.14070 D32 0.00138 -0.00002 -0.00063 -0.00071 -0.00135 0.00003 D33 -1.32997 -0.00005 -0.00028 -0.00084 -0.00111 -1.33108 D34 1.81240 0.00002 0.00115 -0.00029 0.00087 1.81326 D35 1.32522 -0.00005 -0.00031 -0.00085 -0.00116 1.32407 D36 -1.82281 0.00002 0.00113 -0.00028 0.00084 -1.82196 D37 1.46614 -0.00002 0.00050 0.00006 0.00056 1.46670 D38 -0.91044 -0.00001 0.00049 0.00007 0.00055 -0.90989 D39 -1.45992 -0.00002 0.00054 0.00008 0.00061 -1.45931 D40 0.91418 -0.00001 0.00053 0.00004 0.00057 0.91475 D41 -2.26931 -0.00001 0.00001 -0.00007 -0.00006 -2.26937 D42 2.20416 0.00000 0.00000 -0.00001 -0.00001 2.20414 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006061 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-1.834070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921711 -0.293224 -0.009996 2 6 0 -1.921723 -1.780479 0.003217 3 6 0 -0.634816 -2.455077 -0.241130 4 6 0 0.501576 -1.770117 -0.472221 5 6 0 0.500850 -0.312028 -0.488831 6 6 0 -0.635936 0.376900 -0.271901 7 6 0 -3.031518 0.432007 0.205927 8 6 0 -3.032498 -2.501889 0.226887 9 1 0 -0.649310 -3.544586 -0.223622 10 1 0 1.451007 -2.270786 -0.651926 11 1 0 1.449513 0.185350 -0.681267 12 1 0 -0.651756 1.466489 -0.280395 13 1 0 -4.003870 -0.010910 0.401480 14 1 0 -4.004922 -2.055897 0.414870 15 16 0 -7.212660 -1.033743 -0.529896 16 8 0 -8.590237 -1.060275 -0.262053 17 8 0 -5.997024 -1.032240 0.177780 18 1 0 -3.049203 1.509951 0.205844 19 1 0 -3.050674 -3.579740 0.242774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487313 0.000000 3 C 2.526485 1.473403 0.000000 4 C 2.875272 2.469520 1.346834 0.000000 5 C 2.469502 2.875294 2.437982 1.458185 0.000000 6 C 1.473390 2.526503 2.832144 2.437980 1.346834 7 C 1.343225 2.483512 3.778795 4.218056 3.676125 8 C 2.483578 1.343236 2.443381 3.676129 4.218091 9 H 3.497998 2.186907 1.089746 2.129572 3.441313 10 H 3.962077 3.470579 2.133864 1.088293 2.183148 11 H 3.470561 3.962100 3.392640 2.183149 1.088292 12 H 2.186891 3.498006 3.921799 3.441307 2.129569 13 H 2.141121 2.761399 4.211582 4.914999 4.601720 14 H 2.761756 2.141269 3.456486 4.601862 4.915256 15 S 5.367756 5.369901 6.735844 7.749517 7.747309 16 O 6.717227 6.712537 8.076796 9.121903 9.124646 17 O 4.146032 4.147097 5.563562 6.572577 6.571563 18 H 2.137584 3.484135 4.663742 4.881255 4.050315 19 H 3.484198 2.137583 2.708394 4.050239 4.881241 6 7 8 9 10 6 C 0.000000 7 C 2.443393 0.000000 8 C 3.778852 2.933971 0.000000 9 H 3.921805 4.655396 2.640031 0.000000 10 H 3.392638 5.304153 4.574663 2.493460 0.000000 11 H 2.133863 4.574668 5.304189 4.304291 2.456312 12 H 1.089737 2.640062 4.655458 5.011396 4.304285 13 H 3.456417 1.086225 2.679370 4.912300 5.997699 14 H 4.211915 2.679709 1.086211 3.726124 5.563398 15 S 6.731253 4.491303 4.494655 7.033896 8.752388 16 O 8.083098 5.774536 5.762445 8.320553 10.121459 17 O 5.561399 3.307422 3.309183 5.922082 7.595761 18 H 2.708487 1.078089 4.011929 5.611797 5.939835 19 H 4.663781 4.011962 1.078122 2.446490 4.772734 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 5.563295 3.726168 0.000000 14 H 5.997964 4.912670 2.045032 0.000000 15 S 8.748848 7.025587 3.494278 3.496707 0.000000 16 O 10.125409 8.330928 4.751443 4.740739 1.403625 17 O 7.594169 5.918231 2.250738 2.252234 1.406619 18 H 4.772838 2.446645 1.806289 3.697616 4.934173 19 H 5.939819 5.611857 3.697340 1.806184 4.939761 16 17 18 19 16 O 0.000000 17 O 2.630398 0.000000 18 H 6.126014 3.892707 0.000000 19 H 6.106498 3.895505 5.089825 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 -1.552078 -0.743114 0.178986 2 6 0 -1.551426 0.744198 0.178040 3 6 0 -2.838031 1.416993 -0.072780 4 6 0 -3.974709 0.730354 -0.297393 5 6 0 -3.974609 -0.727828 -0.300122 6 6 0 -2.838130 -1.415148 -0.076588 7 6 0 -0.442592 -1.466734 0.401856 8 6 0 -0.440350 1.467227 0.394884 9 1 0 -2.823070 2.506613 -0.065643 10 1 0 -4.923916 1.229697 -0.481901 11 1 0 -4.923479 -1.226608 -0.487858 12 1 0 -2.822779 -2.504775 -0.074708 13 1 0 0.529942 -1.022394 0.593229 14 1 0 0.531874 1.022628 0.587151 15 16 0 3.739212 -0.009854 -0.347689 16 8 0 5.116789 0.018633 -0.080046 17 8 0 2.523545 -0.004097 0.359911 18 1 0 -0.425371 -2.544637 0.412035 19 1 0 -0.421710 2.545173 0.400511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9544222 0.3005515 0.2771037 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 307.4004377869 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000001 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155616014467E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9995 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 0.000019524 -0.000012545 0.000034769 2 6 -0.000000077 0.000001057 -0.000038731 3 6 -0.000007147 -0.000021456 -0.000007968 4 6 0.000020076 0.000065155 0.000009246 5 6 0.000014165 -0.000066027 -0.000016082 6 6 0.000000778 0.000023028 0.000009365 7 6 -0.000034324 0.000005723 -0.000065578 8 6 0.000001493 -0.000015391 0.000070725 9 1 -0.000006293 0.000000382 -0.000028076 10 1 -0.000003111 -0.000018035 0.000005415 11 1 -0.000003630 0.000017927 -0.000004070 12 1 0.000005568 0.000000797 0.000028288 13 1 0.000009183 0.000010031 0.000075808 14 1 -0.000011898 0.000009110 -0.000073934 15 16 0.000000656 0.000003890 -0.000000379 16 8 -0.000000153 -0.000002336 -0.000000012 17 8 -0.000001082 -0.000005878 0.000000294 18 1 -0.000008482 0.000004933 -0.000027005 19 1 0.000004754 -0.000000365 0.000027923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075808 RMS 0.000026633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034002 RMS 0.000013689 Search for a local minimum. Step number 5 out of a maximum of 102 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= -2.09D-06 DEPred=-1.83D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4853D-01 3.9706D-02 Trust test= 1.14D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00353 0.00480 0.00856 0.01058 0.01405 Eigenvalues --- 0.01782 0.01840 0.01996 0.02048 0.02096 Eigenvalues --- 0.02352 0.02458 0.02593 0.03103 0.03345 Eigenvalues --- 0.04243 0.04919 0.05177 0.06593 0.11658 Eigenvalues --- 0.15857 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.19022 0.21671 0.22000 0.22565 Eigenvalues --- 0.23050 0.24591 0.25000 0.32132 0.33349 Eigenvalues --- 0.34080 0.34843 0.34849 0.35009 0.35030 Eigenvalues --- 0.35077 0.35151 0.36223 0.36225 0.36837 Eigenvalues --- 0.53021 0.53749 0.55267 0.56230 1.18244 Eigenvalues --- 1.20025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-9.29866880D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75540 -0.64723 -0.16838 0.06707 -0.00688 Iteration 1 RMS(Cart)= 0.00172643 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81061 0.00001 -0.00011 0.00016 0.00004 2.81065 R2 2.78430 0.00001 -0.00005 0.00012 0.00006 2.78436 R3 2.53833 0.00003 -0.00009 0.00018 0.00010 2.53842 R4 2.78433 0.00001 -0.00004 0.00007 0.00002 2.78435 R5 2.53835 0.00001 -0.00001 0.00005 0.00004 2.53839 R6 2.54515 0.00002 0.00006 -0.00002 0.00005 2.54519 R7 2.05932 0.00000 0.00001 -0.00002 -0.00001 2.05931 R8 2.75557 -0.00003 -0.00010 -0.00008 -0.00017 2.75540 R9 2.05658 0.00000 0.00006 -0.00004 0.00002 2.05659 R10 2.54515 0.00002 0.00005 0.00000 0.00005 2.54520 R11 2.05657 0.00001 0.00006 -0.00004 0.00002 2.05660 R12 2.05930 0.00000 0.00002 -0.00002 0.00000 2.05930 R13 2.05267 0.00000 -0.00002 0.00002 0.00001 2.05267 R14 2.03729 0.00001 0.00000 0.00002 0.00002 2.03732 R15 2.05264 0.00000 0.00000 0.00001 0.00001 2.05265 R16 2.03735 0.00000 0.00000 0.00000 0.00000 2.03736 R17 4.25328 0.00001 0.00015 0.00011 0.00026 4.25354 R18 4.25610 0.00000 -0.00019 -0.00001 -0.00020 4.25590 R19 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R20 2.65813 0.00000 0.00000 0.00000 0.00000 2.65812 A1 2.04473 0.00000 0.00001 -0.00005 -0.00003 2.04470 A2 2.13941 0.00000 0.00000 0.00001 0.00001 2.13942 A3 2.09905 0.00000 -0.00003 0.00004 0.00002 2.09907 A4 2.04469 0.00000 0.00000 -0.00001 0.00000 2.04469 A5 2.13949 0.00000 0.00000 -0.00001 -0.00001 2.13948 A6 2.09901 0.00000 -0.00001 0.00002 0.00001 2.09902 A7 2.13242 0.00000 -0.00001 -0.00002 -0.00001 2.13241 A8 2.03026 0.00000 -0.00006 0.00006 -0.00001 2.03025 A9 2.12050 0.00000 0.00007 -0.00005 0.00002 2.12052 A10 2.10606 0.00000 -0.00004 0.00004 0.00002 2.10609 A11 2.12994 -0.00002 -0.00020 0.00001 -0.00023 2.12970 A12 2.04719 0.00002 0.00032 -0.00006 0.00021 2.04740 A13 2.10606 0.00000 -0.00003 0.00004 0.00003 2.10609 A14 2.04719 0.00002 0.00031 -0.00006 0.00020 2.04739 A15 2.12993 -0.00002 -0.00019 0.00002 -0.00023 2.12971 A16 2.13241 0.00000 -0.00002 -0.00001 -0.00001 2.13240 A17 2.03027 0.00000 -0.00005 0.00006 0.00000 2.03027 A18 2.12051 0.00000 0.00007 -0.00005 0.00001 2.12052 A19 2.15124 0.00000 0.00002 0.00000 0.00002 2.15126 A20 2.15722 0.00000 -0.00002 0.00004 0.00002 2.15724 A21 1.97472 0.00000 0.00000 -0.00004 -0.00005 1.97468 A22 2.15150 0.00000 0.00000 -0.00004 -0.00004 2.15146 A23 2.15715 0.00000 -0.00001 0.00003 0.00003 2.15718 A24 1.97452 0.00000 0.00000 0.00001 0.00002 1.97454 A25 2.85729 -0.00003 -0.00030 -0.00009 -0.00040 2.85689 A26 2.85867 0.00003 0.00030 0.00009 0.00038 2.85905 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94284 0.00000 -0.00002 0.00004 0.00001 0.94285 A29 2.52492 0.00001 0.00000 -0.00003 -0.00003 2.52489 A30 2.52678 -0.00001 0.00001 -0.00001 0.00001 2.52679 D1 0.00437 -0.00001 -0.00249 -0.00035 -0.00284 0.00153 D2 -3.13825 -0.00001 -0.00180 -0.00098 -0.00277 -3.14103 D3 -3.13598 -0.00001 -0.00180 -0.00096 -0.00276 -3.13874 D4 0.00459 -0.00001 -0.00111 -0.00159 -0.00270 0.00189 D5 -0.00279 0.00001 0.00169 0.00034 0.00203 -0.00076 D6 3.13962 0.00002 0.00256 -0.00023 0.00233 -3.14124 D7 3.13758 0.00001 0.00103 0.00093 0.00196 3.13954 D8 -0.00319 0.00002 0.00189 0.00036 0.00225 -0.00094 D9 -0.00346 0.00003 0.00106 0.00123 0.00229 -0.00117 D10 3.13510 0.00002 0.00073 0.00066 0.00138 3.13648 D11 3.13942 0.00003 0.00177 0.00060 0.00237 -3.14139 D12 -0.00521 0.00002 0.00143 0.00003 0.00146 -0.00375 D13 -0.00340 0.00001 0.00169 0.00033 0.00203 -0.00137 D14 3.13656 0.00002 0.00256 -0.00024 0.00232 3.13888 D15 3.13920 0.00001 0.00102 0.00095 0.00196 3.14116 D16 -0.00403 0.00002 0.00188 0.00038 0.00226 -0.00178 D17 -0.00188 0.00003 0.00107 0.00122 0.00229 0.00041 D18 -3.13858 0.00002 0.00071 0.00068 0.00140 -3.13718 D19 3.13865 0.00003 0.00178 0.00058 0.00236 3.14101 D20 0.00196 0.00002 0.00143 0.00004 0.00147 0.00342 D21 0.00054 0.00000 0.00007 -0.00027 -0.00020 0.00035 D22 3.14103 0.00000 -0.00010 -0.00017 -0.00026 3.14077 D23 -3.13933 -0.00001 -0.00083 0.00033 -0.00050 -3.13983 D24 0.00116 -0.00001 -0.00100 0.00043 -0.00057 0.00059 D25 0.00131 0.00000 -0.00102 0.00023 -0.00078 0.00053 D26 -3.14121 0.00000 -0.00087 0.00014 -0.00073 3.14125 D27 -3.13923 0.00000 -0.00087 0.00014 -0.00072 -3.13995 D28 0.00144 0.00000 -0.00072 0.00004 -0.00067 0.00077 D29 -0.00009 0.00000 0.00007 -0.00027 -0.00020 -0.00029 D30 3.14065 -0.00001 -0.00083 0.00032 -0.00051 3.14014 D31 -3.14070 0.00000 -0.00010 -0.00017 -0.00026 -3.14097 D32 0.00003 -0.00001 -0.00100 0.00043 -0.00057 -0.00054 D33 -1.33108 -0.00002 -0.00061 -0.00023 -0.00084 -1.33192 D34 1.81326 -0.00001 -0.00030 0.00028 -0.00002 1.81325 D35 1.32407 -0.00002 -0.00062 -0.00020 -0.00081 1.32325 D36 -1.82196 -0.00001 -0.00030 0.00029 0.00000 -1.82197 D37 1.46670 -0.00002 0.00000 -0.00025 -0.00025 1.46645 D38 -0.90989 -0.00001 0.00001 -0.00027 -0.00026 -0.91015 D39 -1.45931 -0.00002 0.00002 -0.00030 -0.00029 -1.45959 D40 0.91475 -0.00001 -0.00001 -0.00030 -0.00032 0.91443 D41 -2.26937 0.00000 -0.00005 -0.00003 -0.00008 -2.26945 D42 2.20414 0.00000 -0.00001 -0.00006 -0.00007 2.20408 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-3.216080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921637 -0.293011 -0.010192 2 6 0 -1.921775 -1.780282 0.003404 3 6 0 -0.635273 -2.455074 -0.242599 4 6 0 0.501322 -1.770241 -0.473216 5 6 0 0.501197 -0.312218 -0.487864 6 6 0 -0.635397 0.376928 -0.270451 7 6 0 -3.031711 0.432401 0.204060 8 6 0 -3.032345 -2.501524 0.228768 9 1 0 -0.650298 -3.544601 -0.227011 10 1 0 1.450389 -2.271273 -0.653888 11 1 0 1.450041 0.185232 -0.679297 12 1 0 -0.650654 1.466538 -0.277024 13 1 0 -4.003973 -0.010344 0.400467 14 1 0 -4.004855 -2.055352 0.415907 15 16 0 -7.212674 -1.034771 -0.529906 16 8 0 -8.590250 -1.061352 -0.262057 17 8 0 -5.997049 -1.032349 0.177786 18 1 0 -3.049562 1.510353 0.202458 19 1 0 -3.050407 -3.579355 0.246196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487333 0.000000 3 C 2.526512 1.473415 0.000000 4 C 2.875297 2.469548 1.346859 0.000000 5 C 2.469548 2.875300 2.437940 1.458097 0.000000 6 C 1.473420 2.526523 2.832139 2.437945 1.346862 7 C 1.343276 2.483583 3.778880 4.218134 3.676229 8 C 2.483607 1.343259 2.443420 3.676188 4.218121 9 H 3.498021 2.186908 1.089742 2.129601 3.441263 10 H 3.962124 3.470532 2.133758 1.088303 2.183215 11 H 3.470537 3.962129 3.392706 2.183211 1.088304 12 H 2.186917 3.498032 3.921794 3.441261 2.129598 13 H 2.141183 2.761501 4.211696 4.915104 4.601828 14 H 2.761740 2.141272 3.456515 4.601898 4.915265 15 S 5.367997 5.369713 6.735133 7.749185 7.747752 16 O 6.717454 6.712368 8.076169 9.121611 9.125054 17 O 4.146196 4.147008 5.563229 6.572451 6.571825 18 H 2.137652 3.484223 4.663849 4.881354 4.050457 19 H 3.484238 2.137621 2.708469 4.050337 4.881283 6 7 8 9 10 6 C 0.000000 7 C 2.443473 0.000000 8 C 3.778897 2.934029 0.000000 9 H 3.921798 4.655480 2.640056 0.000000 10 H 3.392712 5.304257 4.574604 2.493285 0.000000 11 H 2.133765 4.574660 5.304246 4.304374 2.456636 12 H 1.089737 2.640135 4.655512 5.011389 4.304375 13 H 3.456503 1.086228 2.679462 4.912417 5.997794 14 H 4.211926 2.679702 1.086217 3.726159 5.563342 15 S 6.732071 4.491297 4.494675 7.032480 8.751741 16 O 8.083836 5.774592 5.762405 8.319290 10.120863 17 O 5.561860 3.307478 3.309161 5.921404 7.595456 18 H 2.708596 1.078102 4.012001 5.611905 5.939999 19 H 4.663837 4.012020 1.078123 2.446560 4.772671 11 12 13 14 15 11 H 0.000000 12 H 2.493289 0.000000 13 H 5.563309 3.726248 0.000000 14 H 5.997965 4.912691 2.045067 0.000000 15 S 8.749478 7.027133 3.494396 3.496606 0.000000 16 O 10.125981 8.332324 4.751578 4.740624 1.403625 17 O 7.594488 5.919056 2.250874 2.252126 1.406619 18 H 4.772826 2.446749 1.806275 3.697621 4.934118 19 H 5.939923 5.611917 3.697422 1.806200 4.939809 16 17 18 19 16 O 0.000000 17 O 2.630398 0.000000 18 H 6.126064 3.892766 0.000000 19 H 6.106433 3.895461 5.089896 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 -1.552261 -0.743337 0.178700 2 6 0 -1.551258 0.743995 0.178331 3 6 0 -2.837357 1.417196 -0.074058 4 6 0 -3.974341 0.730889 -0.298289 5 6 0 -3.975064 -0.727208 -0.299246 6 6 0 -2.838879 -1.414942 -0.075319 7 6 0 -0.442618 -1.467350 0.399806 8 6 0 -0.440278 1.466676 0.396966 9 1 0 -2.821699 2.506812 -0.068700 10 1 0 -4.923108 1.230754 -0.483702 11 1 0 -4.924188 -1.225881 -0.486045 12 1 0 -2.824256 -2.504575 -0.071660 13 1 0 0.529893 -1.023346 0.592094 14 1 0 0.531964 1.021716 0.588332 15 16 0 3.739229 -0.009566 -0.347703 16 8 0 5.116808 0.018728 -0.080050 17 8 0 2.523573 -0.004636 0.359922 18 1 0 -0.425394 -2.545281 0.408327 19 1 0 -0.421590 2.544612 0.404275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9543720 0.3005474 0.2770999 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 307.3987757126 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000000 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155621247919E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 0.9995 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 -0.000015274 0.000015512 0.000022658 2 6 -0.000011755 -0.000000761 -0.000017227 3 6 -0.000011152 -0.000000573 0.000011666 4 6 0.000002128 -0.000010199 0.000011305 5 6 -0.000005031 0.000011310 -0.000010662 6 6 -0.000018699 -0.000002072 -0.000005997 7 6 0.000030651 -0.000023354 -0.000008257 8 6 0.000010857 0.000003247 -0.000000251 9 1 -0.000000841 0.000001457 -0.000007530 10 1 0.000003436 0.000000209 -0.000005889 11 1 0.000004744 -0.000000023 0.000004247 12 1 0.000001000 -0.000002542 0.000007480 13 1 0.000002667 0.000006671 0.000005237 14 1 0.000003468 0.000006925 -0.000005594 15 16 0.000000348 0.000004000 -0.000000452 16 8 -0.000000004 -0.000002272 -0.000000040 17 8 -0.000000752 -0.000005677 0.000000414 18 1 0.000001265 -0.000004819 -0.000008238 19 1 0.000002944 0.000002962 0.000007130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030651 RMS 0.000009228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041243 RMS 0.000006069 Search for a local minimum. Step number 6 out of a maximum of 102 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= -5.23D-07 DEPred=-3.22D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00353 0.00480 0.00661 0.01036 0.01405 Eigenvalues --- 0.01782 0.01839 0.01996 0.02045 0.02096 Eigenvalues --- 0.02352 0.02458 0.02567 0.03103 0.03219 Eigenvalues --- 0.04248 0.04919 0.05176 0.06621 0.11586 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16008 0.19022 0.21671 0.22000 0.22565 Eigenvalues --- 0.23049 0.24591 0.25000 0.32177 0.33351 Eigenvalues --- 0.34086 0.34843 0.34848 0.35009 0.35036 Eigenvalues --- 0.35095 0.35174 0.36223 0.36234 0.36982 Eigenvalues --- 0.53025 0.53768 0.55310 0.56392 1.18244 Eigenvalues --- 1.20025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13903 -0.13969 0.00881 -0.01239 0.00423 Iteration 1 RMS(Cart)= 0.00032959 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 -0.00001 0.00001 -0.00005 -0.00004 2.81061 R2 2.78436 -0.00002 0.00001 -0.00007 -0.00005 2.78431 R3 2.53842 -0.00004 0.00001 -0.00009 -0.00008 2.53834 R4 2.78435 -0.00001 0.00001 -0.00004 -0.00003 2.78432 R5 2.53839 -0.00002 0.00001 -0.00004 -0.00004 2.53835 R6 2.54519 0.00000 0.00001 -0.00001 0.00001 2.54520 R7 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05931 R8 2.75540 0.00001 -0.00001 0.00003 0.00001 2.75542 R9 2.05659 0.00000 0.00001 0.00001 0.00001 2.05661 R10 2.54520 0.00000 0.00001 -0.00002 0.00000 2.54520 R11 2.05660 0.00000 0.00001 0.00000 0.00001 2.05661 R12 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R13 2.05267 0.00000 0.00000 -0.00001 -0.00001 2.05267 R14 2.03732 0.00000 0.00000 -0.00002 -0.00001 2.03730 R15 2.05265 0.00000 0.00000 -0.00001 -0.00001 2.05264 R16 2.03736 0.00000 0.00000 -0.00001 -0.00001 2.03735 R17 4.25354 0.00000 0.00004 0.00005 0.00009 4.25363 R18 4.25590 0.00000 -0.00003 -0.00007 -0.00010 4.25580 R19 2.65247 0.00000 0.00000 0.00000 0.00000 2.65247 R20 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 A1 2.04470 0.00000 0.00000 0.00002 0.00002 2.04471 A2 2.13942 0.00000 0.00000 0.00001 0.00001 2.13943 A3 2.09907 -0.00001 0.00000 -0.00003 -0.00003 2.09904 A4 2.04469 0.00000 0.00000 0.00001 0.00001 2.04470 A5 2.13948 0.00000 0.00000 0.00000 -0.00001 2.13947 A6 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A7 2.13241 0.00000 0.00000 -0.00001 -0.00001 2.13240 A8 2.03025 0.00000 0.00000 0.00001 0.00001 2.03026 A9 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A10 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A11 2.12970 0.00000 -0.00004 0.00004 0.00000 2.12970 A12 2.04740 0.00000 0.00004 -0.00003 0.00001 2.04740 A13 2.10609 0.00000 0.00000 -0.00001 0.00000 2.10608 A14 2.04739 0.00000 0.00003 -0.00003 0.00001 2.04740 A15 2.12971 0.00000 -0.00004 0.00003 0.00000 2.12970 A16 2.13240 0.00000 0.00000 0.00000 0.00000 2.13240 A17 2.03027 0.00000 0.00000 0.00000 0.00000 2.03026 A18 2.12052 0.00000 0.00000 0.00000 0.00001 2.12052 A19 2.15126 0.00000 0.00001 0.00002 0.00003 2.15129 A20 2.15724 0.00000 0.00000 -0.00003 -0.00003 2.15721 A21 1.97468 0.00000 -0.00001 0.00001 0.00000 1.97468 A22 2.15146 0.00000 -0.00001 -0.00001 -0.00002 2.15144 A23 2.15718 0.00000 0.00001 0.00000 0.00000 2.15718 A24 1.97454 0.00000 0.00000 0.00002 0.00002 1.97456 A25 2.85689 0.00000 -0.00005 -0.00001 -0.00006 2.85683 A26 2.85905 0.00000 0.00005 0.00000 0.00005 2.85910 A27 2.42220 0.00000 0.00000 0.00000 0.00000 2.42220 A28 0.94285 -0.00001 0.00000 -0.00002 -0.00001 0.94284 A29 2.52489 0.00000 0.00000 -0.00001 -0.00001 2.52488 A30 2.52679 0.00000 0.00000 0.00001 0.00001 2.52680 D1 0.00153 0.00000 -0.00030 -0.00006 -0.00036 0.00117 D2 -3.14103 0.00000 -0.00037 -0.00006 -0.00043 -3.14146 D3 -3.13874 0.00000 -0.00037 -0.00007 -0.00044 -3.13918 D4 0.00189 0.00000 -0.00044 -0.00007 -0.00052 0.00138 D5 -0.00076 0.00000 0.00017 0.00006 0.00023 -0.00053 D6 -3.14124 0.00000 0.00033 0.00009 0.00042 -3.14082 D7 3.13954 0.00000 0.00024 0.00007 0.00031 3.13986 D8 -0.00094 0.00001 0.00040 0.00010 0.00050 -0.00044 D9 -0.00117 0.00000 0.00036 0.00005 0.00041 -0.00076 D10 3.13648 0.00001 0.00033 0.00007 0.00040 3.13688 D11 -3.14139 0.00000 0.00029 0.00003 0.00032 -3.14107 D12 -0.00375 0.00000 0.00026 0.00005 0.00031 -0.00344 D13 -0.00137 0.00000 0.00017 0.00007 0.00023 -0.00114 D14 3.13888 0.00000 0.00033 0.00010 0.00042 3.13930 D15 3.14116 0.00000 0.00024 0.00007 0.00031 3.14147 D16 -0.00178 0.00001 0.00040 0.00010 0.00050 -0.00128 D17 0.00041 0.00000 0.00036 0.00005 0.00042 0.00082 D18 -3.13718 0.00001 0.00033 0.00005 0.00038 -3.13680 D19 3.14101 0.00000 0.00029 0.00005 0.00034 3.14135 D20 0.00342 0.00000 0.00026 0.00005 0.00031 0.00373 D21 0.00035 0.00000 0.00010 -0.00007 0.00003 0.00038 D22 3.14077 0.00000 0.00005 0.00011 0.00016 3.14093 D23 -3.13983 0.00000 -0.00007 -0.00010 -0.00017 -3.14000 D24 0.00059 0.00000 -0.00012 0.00008 -0.00004 0.00055 D25 0.00053 0.00000 -0.00024 0.00006 -0.00018 0.00035 D26 3.14125 0.00000 -0.00020 -0.00010 -0.00030 3.14095 D27 -3.13995 0.00000 -0.00019 -0.00011 -0.00030 -3.14025 D28 0.00077 -0.00001 -0.00015 -0.00027 -0.00042 0.00035 D29 -0.00029 0.00000 0.00010 -0.00006 0.00004 -0.00025 D30 3.14014 0.00000 -0.00007 -0.00009 -0.00016 3.13997 D31 -3.14097 0.00000 0.00005 0.00011 0.00016 -3.14080 D32 -0.00054 0.00000 -0.00012 0.00008 -0.00004 -0.00058 D33 -1.33192 0.00000 -0.00010 0.00017 0.00007 -1.33185 D34 1.81325 0.00000 -0.00007 0.00015 0.00008 1.81333 D35 1.32325 0.00000 -0.00009 0.00017 0.00008 1.32333 D36 -1.82197 0.00000 -0.00007 0.00018 0.00011 -1.82186 D37 1.46645 0.00000 -0.00006 -0.00018 -0.00024 1.46621 D38 -0.91015 0.00000 -0.00007 -0.00018 -0.00024 -0.91039 D39 -1.45959 0.00000 -0.00007 -0.00019 -0.00026 -1.45985 D40 0.91443 0.00000 -0.00008 -0.00022 -0.00029 0.91414 D41 -2.26945 0.00000 -0.00001 -0.00006 -0.00007 -2.26952 D42 2.20408 0.00000 -0.00001 -0.00002 -0.00003 2.20405 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.899675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3433 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3433 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3469 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4581 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3469 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0781 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0862 -DE/DX = 0.0 ! ! R16 R(8,19) 1.0781 -DE/DX = 0.0 ! ! R17 R(13,17) 2.2509 -DE/DX = 0.0 ! ! R18 R(14,17) 2.2521 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4036 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4066 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1524 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.5798 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2677 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.152 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.5831 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1782 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3249 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4968 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6698 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0229 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.67 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3069 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0231 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1776 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3257 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4967 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.2582 -DE/DX = 0.0 ! ! A20 A(1,7,18) 123.6008 -DE/DX = 0.0 ! ! A21 A(13,7,18) 113.1407 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.2697 -DE/DX = 0.0 ! ! A23 A(2,8,19) 123.5973 -DE/DX = 0.0 ! ! A24 A(14,8,19) 113.1327 -DE/DX = 0.0 ! ! A25 A(7,13,17) 163.6879 -DE/DX = 0.0 ! ! A26 A(8,14,17) 163.8116 -DE/DX = 0.0 ! ! A27 A(16,15,17) 138.7817 -DE/DX = 0.0 ! ! A28 A(13,17,14) 54.0213 -DE/DX = 0.0 ! ! A29 A(13,17,15) 144.6658 -DE/DX = 0.0 ! ! A30 A(14,17,15) 144.7743 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0875 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9675 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8365 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0434 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9797 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8825 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0538 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.0669 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 179.7071 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -179.9886 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) -0.2146 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0785 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 179.8444 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.9751 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.1019 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 0.0233 -DE/DX = 0.0 ! ! D18 D(1,2,8,19) -179.7473 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 179.9666 -DE/DX = 0.0 ! ! D20 D(3,2,8,19) 0.196 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0198 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9528 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.8992 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0338 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0301 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9801 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9059 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.044 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0165 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9165 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.9641 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0311 -DE/DX = 0.0 ! ! D33 D(1,7,13,17) -76.3133 -DE/DX = 0.0 ! ! D34 D(18,7,13,17) 103.8914 -DE/DX = 0.0 ! ! D35 D(2,8,14,17) 75.8167 -DE/DX = 0.0 ! ! D36 D(19,8,14,17) -104.3911 -DE/DX = 0.0 ! ! D37 D(7,13,17,14) 84.0215 -DE/DX = 0.0 ! ! D38 D(7,13,17,15) -52.1475 -DE/DX = 0.0 ! ! D39 D(8,14,17,13) -83.6284 -DE/DX = 0.0 ! ! D40 D(8,14,17,15) 52.393 -DE/DX = 0.0 ! ! D41 D(16,15,17,13) -130.03 -DE/DX = 0.0 ! ! D42 D(16,15,17,14) 126.2844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921637 -0.293011 -0.010192 2 6 0 -1.921775 -1.780282 0.003404 3 6 0 -0.635273 -2.455074 -0.242599 4 6 0 0.501322 -1.770241 -0.473216 5 6 0 0.501197 -0.312218 -0.487864 6 6 0 -0.635397 0.376928 -0.270451 7 6 0 -3.031711 0.432401 0.204060 8 6 0 -3.032345 -2.501524 0.228768 9 1 0 -0.650298 -3.544601 -0.227011 10 1 0 1.450389 -2.271273 -0.653888 11 1 0 1.450041 0.185232 -0.679297 12 1 0 -0.650654 1.466538 -0.277024 13 1 0 -4.003973 -0.010344 0.400467 14 1 0 -4.004855 -2.055352 0.415907 15 16 0 -7.212674 -1.034771 -0.529906 16 8 0 -8.590250 -1.061352 -0.262057 17 8 0 -5.997049 -1.032349 0.177786 18 1 0 -3.049562 1.510353 0.202458 19 1 0 -3.050407 -3.579355 0.246196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487333 0.000000 3 C 2.526512 1.473415 0.000000 4 C 2.875297 2.469548 1.346859 0.000000 5 C 2.469548 2.875300 2.437940 1.458097 0.000000 6 C 1.473420 2.526523 2.832139 2.437945 1.346862 7 C 1.343276 2.483583 3.778880 4.218134 3.676229 8 C 2.483607 1.343259 2.443420 3.676188 4.218121 9 H 3.498021 2.186908 1.089742 2.129601 3.441263 10 H 3.962124 3.470532 2.133758 1.088303 2.183215 11 H 3.470537 3.962129 3.392706 2.183211 1.088304 12 H 2.186917 3.498032 3.921794 3.441261 2.129598 13 H 2.141183 2.761501 4.211696 4.915104 4.601828 14 H 2.761740 2.141272 3.456515 4.601898 4.915265 15 S 5.367997 5.369713 6.735133 7.749185 7.747752 16 O 6.717454 6.712368 8.076169 9.121611 9.125054 17 O 4.146196 4.147008 5.563229 6.572451 6.571825 18 H 2.137652 3.484223 4.663849 4.881354 4.050457 19 H 3.484238 2.137621 2.708469 4.050337 4.881283 6 7 8 9 10 6 C 0.000000 7 C 2.443473 0.000000 8 C 3.778897 2.934029 0.000000 9 H 3.921798 4.655480 2.640056 0.000000 10 H 3.392712 5.304257 4.574604 2.493285 0.000000 11 H 2.133765 4.574660 5.304246 4.304374 2.456636 12 H 1.089737 2.640135 4.655512 5.011389 4.304375 13 H 3.456503 1.086228 2.679462 4.912417 5.997794 14 H 4.211926 2.679702 1.086217 3.726159 5.563342 15 S 6.732071 4.491297 4.494675 7.032480 8.751741 16 O 8.083836 5.774592 5.762405 8.319290 10.120863 17 O 5.561860 3.307478 3.309161 5.921404 7.595456 18 H 2.708596 1.078102 4.012001 5.611905 5.939999 19 H 4.663837 4.012020 1.078123 2.446560 4.772671 11 12 13 14 15 11 H 0.000000 12 H 2.493289 0.000000 13 H 5.563309 3.726248 0.000000 14 H 5.997965 4.912691 2.045067 0.000000 15 S 8.749478 7.027133 3.494396 3.496606 0.000000 16 O 10.125981 8.332324 4.751578 4.740624 1.403625 17 O 7.594488 5.919056 2.250874 2.252126 1.406619 18 H 4.772826 2.446749 1.806275 3.697621 4.934118 19 H 5.939923 5.611917 3.697422 1.806200 4.939809 16 17 18 19 16 O 0.000000 17 O 2.630398 0.000000 18 H 6.126064 3.892766 0.000000 19 H 6.106433 3.895461 5.089896 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 -1.552261 -0.743337 0.178700 2 6 0 -1.551258 0.743995 0.178331 3 6 0 -2.837357 1.417196 -0.074058 4 6 0 -3.974341 0.730889 -0.298289 5 6 0 -3.975064 -0.727208 -0.299246 6 6 0 -2.838879 -1.414942 -0.075319 7 6 0 -0.442618 -1.467350 0.399806 8 6 0 -0.440278 1.466676 0.396966 9 1 0 -2.821699 2.506812 -0.068700 10 1 0 -4.923108 1.230754 -0.483702 11 1 0 -4.924188 -1.225881 -0.486045 12 1 0 -2.824256 -2.504575 -0.071660 13 1 0 0.529893 -1.023346 0.592094 14 1 0 0.531964 1.021716 0.588332 15 16 0 3.739229 -0.009566 -0.347703 16 8 0 5.116808 0.018728 -0.080050 17 8 0 2.523573 -0.004636 0.359922 18 1 0 -0.425394 -2.545281 0.408327 19 1 0 -0.421590 2.544612 0.404275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9543720 0.3005474 0.2770999 ********************************************************************** 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 -- -1.20048 -1.13359 -1.07929 -1.00157 -0.97924 Alpha occ. eigenvalues -- -0.89179 -0.82555 -0.75741 -0.74883 -0.70794 Alpha occ. eigenvalues -- -0.61905 -0.59575 -0.58270 -0.57295 -0.55827 Alpha occ. eigenvalues -- -0.55366 -0.51858 -0.51121 -0.49356 -0.48283 Alpha occ. eigenvalues -- -0.47703 -0.45474 -0.45178 -0.43488 -0.41597 Alpha occ. eigenvalues -- -0.38959 -0.38790 -0.36447 -0.30824 Alpha virt. eigenvalues -- -0.02659 -0.01766 0.00292 0.04883 0.04914 Alpha virt. eigenvalues -- 0.10132 0.10522 0.15107 0.15390 0.16488 Alpha virt. eigenvalues -- 0.17761 0.19902 0.20761 0.20795 0.22222 Alpha virt. eigenvalues -- 0.22450 0.22900 0.22923 0.23297 0.23409 Alpha virt. eigenvalues -- 0.23852 0.24006 0.25538 0.29438 0.30177 Alpha virt. eigenvalues -- 0.30490 0.31715 0.34301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943959 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143135 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167192 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368666 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851898 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855839 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851913 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.821212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821245 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.858626 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.557495 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849157 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849110 Mulliken charges: 1 1 C 0.056041 2 C 0.055894 3 C -0.167058 4 C -0.143135 5 C -0.143014 6 C -0.167192 7 C -0.368666 8 C -0.368499 9 H 0.148102 10 H 0.144176 11 H 0.144161 12 H 0.148087 13 H 0.178788 14 H 0.178755 15 S 1.141374 16 O -0.557495 17 O -0.582053 18 H 0.150843 19 H 0.150890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056041 2 C 0.055894 3 C -0.018956 4 C 0.001041 5 C 0.001147 6 C -0.019105 7 C -0.039034 8 C -0.038854 15 S 1.141374 16 O -0.557495 17 O -0.582053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1551 Y= -0.0647 Z= -1.9270 Tot= 1.9343 N-N= 3.073987757126D+02 E-N=-5.440507841594D+02 KE=-3.378019952423D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|YTS15|16-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.921636898,-0.2930106213,-0.0101917685|C,-1.9217 749012,-1.7802817294,0.0034041212|C,-0.6352726538,-2.4550742581,-0.242 5989413|C,0.5013220999,-1.7702406894,-0.4732161941|C,0.5011974229,-0.3 122175712,-0.4878636705|C,-0.6353971134,0.3769278706,-0.270451484|C,-3 .0317110885,0.432400505,0.2040597907|C,-3.0323449669,-2.5015240105,0.2 287677143|H,-0.6502977612,-3.5446010216,-0.2270114258|H,1.4503888108,- 2.2712729796,-0.6538877224|H,1.4500407904,0.1852320695,-0.6792965045|H ,-0.6506543794,1.4665380816,-0.2770241251|H,-4.0039731574,-0.010344146 1,0.4004669205|H,-4.0048553189,-2.0553523928,0.4159067489|S,-7.2126743 278,-1.0347707966,-0.5299057006|O,-8.5902498592,-1.0613521996,-0.26205 73829|O,-5.997049197,-1.0323493415,0.1777856541|H,-3.0495622061,1.5103 534478,0.2024581638|H,-3.0504069851,-3.5793549966,0.2461964662||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0155621|RMSD=9.893e-009|RMSF=9.228e -006|Dipole=-0.0609877,0.0182906,-0.7583389|PG=C01 [X(C8H8O2S1)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 22:04:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.921636898,-0.2930106213,-0.0101917685 C,0,-1.9217749012,-1.7802817294,0.0034041212 C,0,-0.6352726538,-2.4550742581,-0.2425989413 C,0,0.5013220999,-1.7702406894,-0.4732161941 C,0,0.5011974229,-0.3122175712,-0.4878636705 C,0,-0.6353971134,0.3769278706,-0.270451484 C,0,-3.0317110885,0.432400505,0.2040597907 C,0,-3.0323449669,-2.5015240105,0.2287677143 H,0,-0.6502977612,-3.5446010216,-0.2270114258 H,0,1.4503888108,-2.2712729796,-0.6538877224 H,0,1.4500407904,0.1852320695,-0.6792965045 H,0,-0.6506543794,1.4665380816,-0.2770241251 H,0,-4.0039731574,-0.0103441461,0.4004669205 H,0,-4.0048553189,-2.0553523928,0.4159067489 S,0,-7.2126743278,-1.0347707966,-0.5299057006 O,0,-8.5902498592,-1.0613521996,-0.2620573829 O,0,-5.997049197,-1.0323493415,0.1777856541 H,0,-3.0495622061,1.5103534478,0.2024581638 H,0,-3.0504069851,-3.5793549966,0.2461964662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3469 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4581 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3469 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0781 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(8,19) 1.0781 calculate D2E/DX2 analytically ! ! R17 R(13,17) 2.2509 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2521 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4036 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4066 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1524 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.5798 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2677 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.152 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.5831 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2649 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1782 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3249 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4968 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6698 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0229 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3073 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.67 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3069 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0231 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1776 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3257 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4967 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.2582 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 123.6008 calculate D2E/DX2 analytically ! ! A21 A(13,7,18) 113.1407 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.2697 calculate D2E/DX2 analytically ! ! A23 A(2,8,19) 123.5973 calculate D2E/DX2 analytically ! ! A24 A(14,8,19) 113.1327 calculate D2E/DX2 analytically ! ! A25 A(7,13,17) 163.6879 calculate D2E/DX2 analytically ! ! A26 A(8,14,17) 163.8116 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 138.7817 calculate D2E/DX2 analytically ! ! A28 A(13,17,14) 54.0213 calculate D2E/DX2 analytically ! ! A29 A(13,17,15) 144.6658 calculate D2E/DX2 analytically ! ! A30 A(14,17,15) 144.7743 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0875 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9675 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8365 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1085 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0434 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9797 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8825 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0538 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -0.0669 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 179.7071 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -179.9886 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) -0.2146 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0785 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.8444 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9751 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.1019 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 0.0233 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,19) -179.7473 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) 179.9666 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,19) 0.196 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0198 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9528 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.8992 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0338 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0301 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9801 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9059 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.044 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0165 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9165 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.9641 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0311 calculate D2E/DX2 analytically ! ! D33 D(1,7,13,17) -76.3133 calculate D2E/DX2 analytically ! ! D34 D(18,7,13,17) 103.8914 calculate D2E/DX2 analytically ! ! D35 D(2,8,14,17) 75.8167 calculate D2E/DX2 analytically ! ! D36 D(19,8,14,17) -104.3911 calculate D2E/DX2 analytically ! ! D37 D(7,13,17,14) 84.0215 calculate D2E/DX2 analytically ! ! D38 D(7,13,17,15) -52.1475 calculate D2E/DX2 analytically ! ! D39 D(8,14,17,13) -83.6284 calculate D2E/DX2 analytically ! ! D40 D(8,14,17,15) 52.393 calculate D2E/DX2 analytically ! ! D41 D(16,15,17,13) -130.03 calculate D2E/DX2 analytically ! ! D42 D(16,15,17,14) 126.2844 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 -1.921637 -0.293011 -0.010192 2 6 0 -1.921775 -1.780282 0.003404 3 6 0 -0.635273 -2.455074 -0.242599 4 6 0 0.501322 -1.770241 -0.473216 5 6 0 0.501197 -0.312218 -0.487864 6 6 0 -0.635397 0.376928 -0.270451 7 6 0 -3.031711 0.432401 0.204060 8 6 0 -3.032345 -2.501524 0.228768 9 1 0 -0.650298 -3.544601 -0.227011 10 1 0 1.450389 -2.271273 -0.653888 11 1 0 1.450041 0.185232 -0.679297 12 1 0 -0.650654 1.466538 -0.277024 13 1 0 -4.003973 -0.010344 0.400467 14 1 0 -4.004855 -2.055352 0.415907 15 16 0 -7.212674 -1.034771 -0.529906 16 8 0 -8.590250 -1.061352 -0.262057 17 8 0 -5.997049 -1.032349 0.177786 18 1 0 -3.049562 1.510353 0.202458 19 1 0 -3.050407 -3.579355 0.246196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487333 0.000000 3 C 2.526512 1.473415 0.000000 4 C 2.875297 2.469548 1.346859 0.000000 5 C 2.469548 2.875300 2.437940 1.458097 0.000000 6 C 1.473420 2.526523 2.832139 2.437945 1.346862 7 C 1.343276 2.483583 3.778880 4.218134 3.676229 8 C 2.483607 1.343259 2.443420 3.676188 4.218121 9 H 3.498021 2.186908 1.089742 2.129601 3.441263 10 H 3.962124 3.470532 2.133758 1.088303 2.183215 11 H 3.470537 3.962129 3.392706 2.183211 1.088304 12 H 2.186917 3.498032 3.921794 3.441261 2.129598 13 H 2.141183 2.761501 4.211696 4.915104 4.601828 14 H 2.761740 2.141272 3.456515 4.601898 4.915265 15 S 5.367997 5.369713 6.735133 7.749185 7.747752 16 O 6.717454 6.712368 8.076169 9.121611 9.125054 17 O 4.146196 4.147008 5.563229 6.572451 6.571825 18 H 2.137652 3.484223 4.663849 4.881354 4.050457 19 H 3.484238 2.137621 2.708469 4.050337 4.881283 6 7 8 9 10 6 C 0.000000 7 C 2.443473 0.000000 8 C 3.778897 2.934029 0.000000 9 H 3.921798 4.655480 2.640056 0.000000 10 H 3.392712 5.304257 4.574604 2.493285 0.000000 11 H 2.133765 4.574660 5.304246 4.304374 2.456636 12 H 1.089737 2.640135 4.655512 5.011389 4.304375 13 H 3.456503 1.086228 2.679462 4.912417 5.997794 14 H 4.211926 2.679702 1.086217 3.726159 5.563342 15 S 6.732071 4.491297 4.494675 7.032480 8.751741 16 O 8.083836 5.774592 5.762405 8.319290 10.120863 17 O 5.561860 3.307478 3.309161 5.921404 7.595456 18 H 2.708596 1.078102 4.012001 5.611905 5.939999 19 H 4.663837 4.012020 1.078123 2.446560 4.772671 11 12 13 14 15 11 H 0.000000 12 H 2.493289 0.000000 13 H 5.563309 3.726248 0.000000 14 H 5.997965 4.912691 2.045067 0.000000 15 S 8.749478 7.027133 3.494396 3.496606 0.000000 16 O 10.125981 8.332324 4.751578 4.740624 1.403625 17 O 7.594488 5.919056 2.250874 2.252126 1.406619 18 H 4.772826 2.446749 1.806275 3.697621 4.934118 19 H 5.939923 5.611917 3.697422 1.806200 4.939809 16 17 18 19 16 O 0.000000 17 O 2.630398 0.000000 18 H 6.126064 3.892766 0.000000 19 H 6.106433 3.895461 5.089896 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 -1.552261 -0.743337 0.178700 2 6 0 -1.551258 0.743995 0.178331 3 6 0 -2.837357 1.417196 -0.074058 4 6 0 -3.974341 0.730889 -0.298289 5 6 0 -3.975064 -0.727208 -0.299246 6 6 0 -2.838879 -1.414942 -0.075319 7 6 0 -0.442618 -1.467350 0.399806 8 6 0 -0.440278 1.466676 0.396966 9 1 0 -2.821699 2.506812 -0.068700 10 1 0 -4.923108 1.230754 -0.483702 11 1 0 -4.924188 -1.225881 -0.486045 12 1 0 -2.824256 -2.504575 -0.071660 13 1 0 0.529893 -1.023346 0.592094 14 1 0 0.531964 1.021716 0.588332 15 16 0 3.739229 -0.009566 -0.347703 16 8 0 5.116808 0.018728 -0.080050 17 8 0 2.523573 -0.004636 0.359922 18 1 0 -0.425394 -2.545281 0.408327 19 1 0 -0.421590 2.544612 0.404275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9543720 0.3005474 0.2770999 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 307.3987757126 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\yts15\Desktop\Transition States\Ex 3_chel\chel_finalP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155621247891E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.03D-01 Max=4.74D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.83D-02 Max=1.10D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.43D-02 Max=2.33D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.65D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=6.81D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.90D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=4.64D-05 Max=5.47D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=9.29D-06 Max=8.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.87D-06 Max=3.52D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=7.92D-07 Max=8.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.01D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.66D-08 Max=1.88D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.81D-09 Max=4.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 98.35 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 -- -1.20048 -1.13359 -1.07929 -1.00157 -0.97924 Alpha occ. eigenvalues -- -0.89179 -0.82555 -0.75741 -0.74883 -0.70794 Alpha occ. eigenvalues -- -0.61905 -0.59575 -0.58270 -0.57295 -0.55827 Alpha occ. eigenvalues -- -0.55366 -0.51858 -0.51121 -0.49356 -0.48283 Alpha occ. eigenvalues -- -0.47703 -0.45474 -0.45178 -0.43488 -0.41597 Alpha occ. eigenvalues -- -0.38959 -0.38790 -0.36447 -0.30824 Alpha virt. eigenvalues -- -0.02659 -0.01766 0.00292 0.04883 0.04914 Alpha virt. eigenvalues -- 0.10132 0.10522 0.15107 0.15390 0.16488 Alpha virt. eigenvalues -- 0.17761 0.19902 0.20761 0.20795 0.22222 Alpha virt. eigenvalues -- 0.22450 0.22900 0.22923 0.23297 0.23409 Alpha virt. eigenvalues -- 0.23852 0.24006 0.25538 0.29438 0.30177 Alpha virt. eigenvalues -- 0.30490 0.31715 0.34301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943959 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143135 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167192 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368666 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851898 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855839 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851913 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.821212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821245 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.858626 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.557495 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849157 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849110 Mulliken charges: 1 1 C 0.056041 2 C 0.055894 3 C -0.167058 4 C -0.143135 5 C -0.143014 6 C -0.167192 7 C -0.368666 8 C -0.368499 9 H 0.148102 10 H 0.144176 11 H 0.144161 12 H 0.148087 13 H 0.178788 14 H 0.178755 15 S 1.141374 16 O -0.557495 17 O -0.582053 18 H 0.150843 19 H 0.150890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056041 2 C 0.055894 3 C -0.018956 4 C 0.001041 5 C 0.001147 6 C -0.019105 7 C -0.039035 8 C -0.038854 15 S 1.141374 16 O -0.557495 17 O -0.582053 APT charges: 1 1 C 0.059189 2 C 0.058765 3 C -0.182278 4 C -0.166875 5 C -0.166479 6 C -0.182580 7 C -0.480282 8 C -0.479753 9 H 0.169088 10 H 0.177731 11 H 0.177727 12 H 0.169098 13 H 0.216530 14 H 0.216333 15 S 1.343052 16 O -0.666202 17 O -0.688972 18 H 0.212959 19 H 0.212958 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059189 2 C 0.058765 3 C -0.013190 4 C 0.010856 5 C 0.011248 6 C -0.013482 7 C -0.050793 8 C -0.050462 15 S 1.343052 16 O -0.666202 17 O -0.688972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1551 Y= -0.0647 Z= -1.9270 Tot= 1.9343 N-N= 3.073987757126D+02 E-N=-5.440507840605D+02 KE=-3.378019952579D+01 Exact polarizability: 161.144 0.387 107.616 12.036 0.017 26.277 Approx polarizability: 132.140 0.421 71.070 8.082 0.012 20.932 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 --- -11.0970 -0.1024 -0.0918 -0.0084 0.7512 0.9367 Low frequencies --- 2.2351 6.5929 21.0053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 434.0241937 5031.9476125 71.7697772 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 -- -11.0970 6.5903 21.0051 Red. masses -- 17.1597 7.0963 5.9214 Frc consts -- 0.0012 0.0002 0.0015 IR Inten -- 20.5077 0.6866 8.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.05 0.00 -0.09 -0.06 -0.08 0.03 2 6 -0.02 0.01 0.00 -0.05 0.00 -0.09 0.06 -0.08 -0.03 3 6 -0.05 -0.04 0.00 -0.08 0.00 0.06 0.13 0.01 -0.14 4 6 -0.03 -0.08 0.00 -0.11 0.00 0.19 0.07 0.10 -0.09 5 6 0.03 -0.08 0.00 -0.11 0.00 0.19 -0.07 0.10 0.08 6 6 0.05 -0.04 0.00 -0.08 0.00 0.06 -0.13 0.01 0.14 7 6 0.05 0.05 0.03 -0.02 0.00 -0.22 -0.10 -0.16 -0.03 8 6 -0.05 0.05 -0.02 -0.02 0.00 -0.22 0.10 -0.16 0.03 9 1 -0.09 -0.04 0.00 -0.08 0.00 0.06 0.24 0.01 -0.26 10 1 -0.04 -0.11 0.00 -0.13 0.00 0.30 0.12 0.17 -0.16 11 1 0.04 -0.11 -0.01 -0.13 0.00 0.30 -0.12 0.17 0.16 12 1 0.09 -0.04 0.00 -0.08 0.00 0.06 -0.24 0.01 0.26 13 1 0.03 0.08 0.04 0.00 0.00 -0.33 -0.05 -0.24 -0.12 14 1 -0.03 0.08 -0.03 0.00 0.00 -0.33 0.05 -0.24 0.13 15 16 -0.01 0.40 -0.01 0.16 0.00 0.02 0.00 0.21 -0.01 16 8 0.01 -0.84 0.02 0.10 0.00 0.33 0.00 0.08 0.01 17 8 0.00 0.14 0.00 0.00 0.00 -0.25 0.00 -0.27 0.00 18 1 0.08 0.05 0.04 -0.02 0.00 -0.22 -0.19 -0.16 0.01 19 1 -0.08 0.05 -0.03 -0.02 0.00 -0.23 0.19 -0.16 -0.01 4 5 6 A A A Frequencies -- 41.7104 45.7741 64.2123 Red. masses -- 3.6911 7.6430 9.8386 Frc consts -- 0.0038 0.0094 0.0239 IR Inten -- 1.6285 1.1969 0.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.14 0.19 0.00 -0.07 2 6 0.01 0.00 -0.02 -0.01 0.00 0.14 0.18 0.00 -0.07 3 6 -0.02 0.01 0.15 0.02 0.00 -0.01 0.17 0.00 0.01 4 6 -0.02 0.01 0.10 0.05 0.00 -0.16 0.15 0.00 0.11 5 6 0.02 0.01 -0.11 0.05 0.00 -0.14 0.15 0.00 0.11 6 6 0.03 0.01 -0.15 0.02 0.00 0.01 0.17 0.00 0.02 7 6 -0.05 0.00 0.25 -0.02 0.00 0.24 0.19 -0.01 -0.13 8 6 0.05 0.00 -0.23 -0.03 0.01 0.27 0.19 0.01 -0.12 9 1 -0.05 0.01 0.31 0.02 0.00 -0.01 0.17 0.00 0.00 10 1 -0.04 0.01 0.22 0.08 0.00 -0.28 0.14 0.00 0.18 11 1 0.04 0.01 -0.23 0.08 0.00 -0.25 0.14 0.00 0.19 12 1 0.06 0.01 -0.31 0.02 0.00 0.03 0.17 0.00 0.01 13 1 -0.08 -0.01 0.40 -0.04 0.01 0.30 0.20 -0.01 -0.17 14 1 0.08 -0.01 -0.38 -0.05 0.01 0.35 0.20 0.02 -0.16 15 16 0.00 0.05 -0.01 0.04 -0.01 -0.12 -0.26 0.00 0.01 16 8 0.00 0.04 0.01 -0.03 0.00 0.24 -0.29 0.00 0.17 17 8 0.00 -0.17 -0.01 -0.13 0.01 -0.41 -0.32 0.00 -0.08 18 1 -0.06 0.00 0.28 -0.02 0.00 0.24 0.19 -0.01 -0.14 19 1 0.06 0.00 -0.27 -0.04 0.00 0.28 0.18 0.01 -0.13 7 8 9 A A A Frequencies -- 69.3692 197.6224 229.2917 Red. masses -- 6.3463 3.1783 19.8892 Frc consts -- 0.0180 0.0731 0.6161 IR Inten -- 2.9550 0.3769 72.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.01 -0.02 0.00 0.14 0.02 0.00 -0.01 2 6 -0.06 0.12 0.01 -0.02 0.00 0.14 0.02 0.00 -0.01 3 6 -0.11 0.01 -0.06 -0.03 0.00 0.18 0.02 0.00 -0.02 4 6 -0.05 -0.09 -0.04 0.03 0.00 -0.16 0.01 0.00 0.02 5 6 0.05 -0.09 0.04 0.03 0.00 -0.16 0.01 0.00 0.02 6 6 0.10 0.01 0.06 -0.03 0.00 0.18 0.02 0.00 -0.02 7 6 0.13 0.20 -0.09 0.03 0.00 -0.14 0.00 -0.01 0.03 8 6 -0.13 0.20 0.09 0.03 0.00 -0.14 0.00 0.01 0.03 9 1 -0.19 0.01 -0.11 -0.07 0.00 0.39 0.02 0.00 -0.05 10 1 -0.09 -0.16 -0.09 0.07 0.00 -0.32 0.01 0.00 0.03 11 1 0.08 -0.16 0.09 0.07 0.00 -0.32 0.01 0.00 0.03 12 1 0.18 0.01 0.11 -0.07 0.00 0.39 0.02 0.00 -0.05 13 1 0.11 0.27 -0.14 0.06 0.00 -0.27 0.01 -0.02 0.01 14 1 -0.12 0.27 0.14 0.06 0.00 -0.27 0.00 0.02 0.01 15 16 0.00 0.02 0.00 0.00 0.00 0.01 0.07 0.02 0.50 16 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.19 -0.01 -0.54 17 8 0.01 -0.44 0.01 -0.01 0.00 0.00 -0.40 -0.02 -0.48 18 1 0.22 0.20 -0.11 0.05 0.00 -0.24 -0.02 -0.01 0.04 19 1 -0.22 0.20 0.11 0.05 0.00 -0.24 -0.02 0.01 0.04 10 11 12 A A A Frequencies -- 345.6213 389.8529 412.2932 Red. masses -- 2.5315 2.1360 2.3162 Frc consts -- 0.1782 0.1913 0.2320 IR Inten -- 0.3245 0.0000 9.6470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 -0.02 0.00 0.10 -0.04 0.00 0.20 2 6 -0.06 0.00 -0.01 0.02 0.00 -0.10 -0.04 0.00 0.20 3 6 -0.03 0.03 0.00 0.02 0.00 -0.10 0.02 0.00 -0.11 4 6 -0.02 0.00 0.00 -0.03 0.00 0.17 -0.01 0.00 0.04 5 6 -0.02 0.00 0.00 0.03 0.00 -0.17 -0.01 0.00 0.05 6 6 -0.03 -0.03 0.00 -0.02 0.00 0.10 0.02 0.00 -0.11 7 6 0.09 0.24 0.01 0.00 0.00 -0.03 0.01 0.00 -0.06 8 6 0.09 -0.24 0.01 0.00 0.00 0.03 0.01 0.00 -0.06 9 1 -0.02 0.03 0.00 0.02 0.00 -0.11 0.09 0.00 -0.45 10 1 -0.03 -0.01 -0.01 -0.11 0.00 0.57 0.00 0.00 -0.02 11 1 -0.03 0.01 -0.01 0.11 0.00 -0.57 0.00 0.00 -0.02 12 1 -0.02 -0.03 0.00 -0.02 0.00 0.11 0.09 0.00 -0.45 13 1 -0.01 0.48 0.00 0.05 0.00 -0.28 -0.02 0.00 0.11 14 1 -0.01 -0.48 0.00 -0.05 0.00 0.28 -0.02 0.00 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 0.25 0.06 -0.03 0.00 0.11 0.09 0.00 -0.45 19 1 0.36 -0.25 0.06 0.03 0.00 -0.11 0.09 0.00 -0.45 13 14 15 A A A Frequencies -- 422.5497 475.4918 554.1484 Red. masses -- 2.9537 4.6807 6.8401 Frc consts -- 0.3107 0.6235 1.2376 IR Inten -- 1.9502 0.3239 1.7061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.19 -0.01 0.19 -0.01 0.04 -0.16 -0.02 -0.03 2 6 0.03 0.19 0.01 -0.19 -0.01 -0.04 -0.16 0.02 -0.03 3 6 -0.07 0.02 -0.01 -0.18 0.11 -0.03 0.05 0.36 0.01 4 6 0.00 -0.13 0.00 -0.17 0.11 -0.03 0.28 0.02 0.06 5 6 0.00 -0.13 0.00 0.17 0.11 0.03 0.28 -0.02 0.06 6 6 0.06 0.02 0.01 0.18 0.11 0.04 0.05 -0.36 0.01 7 6 -0.17 -0.04 -0.03 0.11 -0.18 0.02 -0.16 0.02 -0.03 8 6 0.17 -0.04 0.03 -0.11 -0.18 -0.02 -0.16 -0.02 -0.03 9 1 -0.21 0.02 -0.04 -0.09 0.11 -0.02 0.04 0.33 0.00 10 1 -0.03 -0.18 -0.02 -0.24 -0.04 -0.04 0.15 -0.20 0.03 11 1 0.03 -0.18 0.02 0.24 -0.04 0.04 0.15 0.20 0.03 12 1 0.21 0.02 0.04 0.09 0.11 0.02 0.04 -0.33 0.00 13 1 -0.06 -0.31 -0.01 0.19 -0.40 0.04 -0.16 0.02 -0.05 14 1 0.06 -0.31 0.01 -0.19 -0.40 -0.04 -0.16 -0.02 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.47 -0.05 -0.09 -0.13 -0.19 -0.03 -0.16 0.02 -0.02 19 1 0.46 -0.05 0.09 0.13 -0.19 0.03 -0.17 -0.02 -0.02 16 17 18 A A A Frequencies -- 589.9055 606.4111 707.4187 Red. masses -- 1.0640 1.1180 2.6216 Frc consts -- 0.2182 0.2422 0.7730 IR Inten -- 15.3720 0.0086 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.05 0.00 0.26 2 6 0.01 0.00 -0.04 -0.01 0.00 0.03 0.05 0.00 -0.26 3 6 0.00 0.00 0.02 0.01 0.00 -0.05 0.00 0.00 0.02 4 6 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.00 -0.06 5 6 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.01 0.00 0.06 6 6 0.00 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 8 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 9 1 -0.05 0.00 0.24 0.04 0.00 -0.20 -0.09 0.00 0.46 10 1 -0.02 0.00 0.11 -0.02 0.00 0.11 0.01 0.00 -0.06 11 1 -0.02 0.00 0.11 0.02 0.00 -0.11 -0.01 0.00 0.06 12 1 -0.05 0.00 0.24 -0.04 0.00 0.20 0.09 0.00 -0.46 13 1 -0.09 0.00 0.47 -0.09 0.00 0.47 -0.02 0.00 0.09 14 1 -0.09 0.00 0.47 0.09 0.00 -0.47 0.02 0.00 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.44 0.09 0.00 -0.45 0.09 0.00 -0.43 19 1 0.08 0.00 -0.44 -0.09 0.00 0.45 -0.09 0.00 0.43 19 20 21 A A A Frequencies -- 805.6421 818.1835 837.3068 Red. masses -- 1.2634 6.0734 3.4341 Frc consts -- 0.4832 2.3954 1.4185 IR Inten -- 70.0370 2.0829 0.5165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.13 0.01 0.02 -0.05 0.16 -0.01 2 6 0.01 0.00 -0.06 -0.13 0.01 -0.03 -0.05 -0.16 -0.01 3 6 -0.01 0.00 0.07 0.07 0.23 0.01 0.12 -0.16 0.02 4 6 -0.01 0.00 0.05 0.31 -0.17 0.06 0.06 -0.02 0.01 5 6 -0.01 0.00 0.05 -0.31 -0.17 -0.06 0.06 0.02 0.01 6 6 -0.01 0.00 0.07 -0.07 0.23 -0.01 0.12 0.16 0.02 7 6 0.00 0.00 0.00 0.15 -0.06 0.03 -0.12 0.15 -0.02 8 6 0.00 0.00 0.00 -0.15 -0.06 -0.03 -0.12 -0.15 -0.02 9 1 0.06 0.00 -0.31 -0.09 0.21 -0.02 0.25 -0.15 0.05 10 1 0.11 0.00 -0.58 0.33 -0.05 0.06 0.14 0.11 0.03 11 1 0.12 0.00 -0.58 -0.33 -0.05 -0.07 0.14 -0.11 0.03 12 1 0.06 0.00 -0.31 0.10 0.21 0.01 0.25 0.15 0.05 13 1 -0.03 0.00 0.16 0.21 -0.22 0.04 -0.03 -0.11 -0.01 14 1 -0.03 0.00 0.16 -0.21 -0.22 -0.04 -0.03 0.11 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.07 0.02 -0.07 0.01 -0.48 0.13 -0.10 19 1 0.01 0.00 -0.07 -0.02 -0.07 -0.01 -0.48 -0.13 -0.10 22 23 24 A A A Frequencies -- 895.4870 955.0207 958.6035 Red. masses -- 1.5261 1.5667 1.5556 Frc consts -- 0.7210 0.8419 0.8422 IR Inten -- 0.0041 6.9218 3.4862 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.03 0.01 0.00 -0.03 -0.02 -0.01 2 6 -0.02 0.00 0.08 0.03 -0.01 0.00 0.03 -0.02 0.01 3 6 0.02 0.00 -0.10 -0.05 0.08 -0.01 -0.05 0.10 -0.01 4 6 0.02 0.00 -0.08 -0.04 0.02 -0.01 -0.01 -0.02 0.00 5 6 -0.02 0.00 0.08 -0.04 -0.02 -0.01 0.00 -0.02 0.00 6 6 -0.02 0.00 0.10 -0.05 -0.08 -0.01 0.05 0.10 0.01 7 6 0.00 0.00 0.00 0.08 0.08 0.02 -0.07 -0.08 -0.01 8 6 0.00 0.00 0.00 0.09 -0.08 0.02 0.07 -0.08 0.01 9 1 -0.11 0.00 0.55 -0.05 0.07 -0.03 -0.11 0.08 -0.01 10 1 -0.08 0.00 0.39 -0.08 -0.05 0.00 -0.08 -0.17 -0.02 11 1 0.08 0.00 -0.39 -0.08 0.05 0.00 0.08 -0.17 0.00 12 1 0.11 0.00 -0.55 -0.05 -0.07 -0.03 0.11 0.08 0.03 13 1 -0.02 0.00 0.10 0.27 -0.44 0.06 -0.25 0.41 -0.05 14 1 0.02 0.00 -0.10 0.27 0.44 0.06 0.25 0.41 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.05 -0.43 0.03 -0.08 0.43 -0.03 0.08 19 1 0.01 0.00 -0.05 -0.43 -0.03 -0.08 -0.43 -0.03 -0.08 25 26 27 A A A Frequencies -- 958.9950 983.0231 993.0827 Red. masses -- 1.4526 1.6684 16.2754 Frc consts -- 0.7871 0.9499 9.4570 IR Inten -- 0.0662 0.0062 6.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 3 6 0.02 0.00 -0.11 0.02 0.00 -0.10 0.00 0.01 0.00 4 6 -0.02 0.00 0.08 -0.03 0.00 0.14 0.00 0.00 0.00 5 6 -0.02 0.00 0.08 0.03 0.00 -0.14 0.00 0.00 0.00 6 6 0.02 0.00 -0.11 -0.02 0.00 0.10 0.00 -0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 9 1 -0.10 0.00 0.53 -0.07 0.00 0.37 -0.01 0.01 0.02 10 1 0.08 0.00 -0.41 0.11 0.00 -0.56 -0.01 0.00 -0.01 11 1 0.08 0.01 -0.41 -0.11 0.00 0.56 -0.01 0.01 -0.01 12 1 -0.11 0.00 0.53 0.07 0.00 -0.37 -0.01 -0.01 0.02 13 1 0.03 -0.02 -0.09 -0.01 0.00 0.06 0.01 -0.03 0.06 14 1 0.02 0.00 -0.09 0.01 0.00 -0.06 0.01 0.03 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.01 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.00 0.30 18 1 -0.02 0.00 -0.02 -0.01 0.00 0.04 -0.04 0.01 0.06 19 1 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.04 -0.01 0.06 28 29 30 A A A Frequencies -- 1036.4460 1044.8265 1099.2974 Red. masses -- 1.3769 1.3490 1.8748 Frc consts -- 0.8715 0.8677 1.3348 IR Inten -- 0.0388 195.5109 3.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.01 0.00 0.04 0.01 0.03 0.00 2 6 0.01 0.00 -0.05 -0.01 0.00 0.04 0.01 -0.03 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.06 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.16 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.16 -0.02 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.06 0.01 7 6 0.02 0.00 -0.12 0.02 0.00 -0.12 -0.01 -0.02 0.00 8 6 -0.02 0.00 0.12 0.02 0.00 -0.12 -0.01 0.02 0.00 9 1 0.01 0.00 -0.05 -0.01 0.00 0.06 0.57 0.06 0.11 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.34 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.34 0.01 12 1 -0.01 0.00 0.05 -0.01 0.00 0.06 0.57 -0.06 0.11 13 1 -0.10 0.00 0.50 -0.10 0.00 0.49 -0.03 0.04 -0.01 14 1 0.10 0.00 -0.50 -0.10 0.00 0.49 -0.03 -0.04 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.09 0.00 0.47 -0.09 0.00 0.47 0.07 -0.01 0.01 19 1 0.09 0.00 -0.46 -0.09 0.00 0.47 0.07 0.01 0.01 31 32 33 A A A Frequencies -- 1163.5547 1194.8411 1267.5356 Red. masses -- 1.4193 1.0632 1.3560 Frc consts -- 1.1322 0.8943 1.2836 IR Inten -- 18.1068 3.7685 0.1613 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.01 -0.02 -0.04 0.00 0.07 0.09 0.01 2 6 -0.06 0.08 -0.01 -0.02 0.04 0.00 -0.07 0.09 -0.01 3 6 0.00 -0.07 0.00 0.02 0.00 0.00 0.01 -0.03 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 6 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 -0.03 0.00 7 6 0.00 -0.06 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 8 6 0.00 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 9 1 -0.31 -0.05 -0.06 -0.30 0.02 -0.06 0.66 -0.04 0.13 10 1 0.25 0.50 0.05 0.28 0.56 0.06 -0.01 -0.04 0.00 11 1 -0.25 0.50 -0.05 0.28 -0.56 0.06 0.01 -0.04 0.00 12 1 0.31 -0.05 0.06 -0.30 -0.01 -0.06 -0.66 -0.04 -0.13 13 1 -0.04 0.07 -0.01 0.02 -0.03 0.00 -0.04 0.07 -0.01 14 1 0.04 0.07 0.01 0.02 0.03 0.00 0.04 0.07 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 0.05 -0.04 0.00 -0.01 0.15 -0.02 0.03 19 1 -0.23 -0.03 -0.05 -0.04 0.00 -0.01 -0.15 -0.02 -0.03 34 35 36 A A A Frequencies -- 1280.5598 1313.8554 1329.4113 Red. masses -- 20.7967 1.2251 1.1575 Frc consts -- 20.0930 1.2460 1.2052 IR Inten -- 287.4105 7.8499 31.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 -0.02 0.01 3 6 0.00 0.00 0.00 -0.06 0.03 -0.01 0.02 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.04 0.00 5 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.04 0.00 6 6 0.00 0.00 0.00 0.06 0.03 0.01 0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 9 1 -0.02 0.00 0.00 0.16 0.02 0.03 -0.19 0.02 -0.04 10 1 0.01 0.01 0.00 0.16 0.32 0.03 -0.05 -0.04 -0.01 11 1 0.01 -0.01 0.00 -0.16 0.32 -0.03 -0.05 0.04 -0.01 12 1 -0.02 0.00 0.00 -0.16 0.02 -0.03 -0.19 -0.02 -0.04 13 1 0.01 0.01 0.02 -0.15 0.35 -0.03 -0.18 0.47 -0.04 14 1 0.01 -0.01 0.02 0.15 0.35 0.03 -0.18 -0.47 -0.04 15 16 0.54 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.59 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.50 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 -0.42 -0.01 -0.08 -0.43 -0.02 -0.09 19 1 -0.02 0.00 0.00 0.42 -0.01 0.08 -0.43 0.02 -0.08 37 38 39 A A A Frequencies -- 1354.6382 1377.3447 1415.7826 Red. masses -- 1.5480 1.8090 6.0065 Frc consts -- 1.6736 2.0219 7.0936 IR Inten -- 3.3209 2.8860 18.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.01 -0.05 -0.10 -0.01 0.18 0.30 0.04 2 6 0.07 -0.05 0.01 -0.05 0.10 -0.01 0.18 -0.30 0.04 3 6 -0.08 0.05 -0.02 -0.06 -0.01 -0.01 -0.19 0.13 -0.04 4 6 -0.03 -0.06 -0.01 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 0.03 -0.06 0.01 0.02 0.12 0.00 0.00 0.21 0.00 6 6 0.08 0.05 0.02 -0.06 0.01 -0.01 -0.19 -0.13 -0.04 7 6 -0.04 0.05 -0.01 0.06 -0.02 0.01 -0.04 -0.02 -0.01 8 6 0.04 0.05 0.01 0.06 0.02 0.01 -0.04 0.02 -0.01 9 1 0.20 0.03 0.04 0.53 -0.03 0.10 0.09 0.06 0.02 10 1 0.16 0.33 0.03 0.12 0.12 0.02 0.24 0.36 0.05 11 1 -0.16 0.33 -0.03 0.12 -0.12 0.02 0.24 -0.36 0.05 12 1 -0.20 0.03 -0.04 0.53 0.03 0.11 0.09 -0.06 0.02 13 1 0.15 -0.41 0.03 -0.04 0.18 -0.01 -0.07 0.14 -0.01 14 1 -0.15 -0.41 -0.03 -0.04 -0.18 -0.01 -0.07 -0.14 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.05 0.06 -0.32 -0.04 -0.06 0.21 0.02 0.04 19 1 -0.32 0.05 -0.06 -0.32 0.04 -0.06 0.21 -0.02 0.04 40 41 42 A A A Frequencies -- 1715.1418 1748.3850 1748.7391 Red. masses -- 10.1060 9.7317 9.4608 Frc consts -- 17.5158 17.5272 17.0462 IR Inten -- 0.9685 0.5954 0.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 -0.03 0.37 -0.32 0.07 -0.29 0.16 -0.06 2 6 -0.14 -0.08 -0.03 0.33 0.29 0.07 0.33 0.20 0.07 3 6 0.39 0.18 0.08 0.06 0.06 0.01 0.22 0.11 0.04 4 6 -0.31 -0.30 -0.06 -0.09 -0.10 -0.02 -0.25 -0.15 -0.05 5 6 -0.31 0.30 -0.06 -0.12 0.12 -0.02 0.24 -0.14 0.05 6 6 0.39 -0.18 0.08 0.09 -0.08 0.02 -0.21 0.11 -0.04 7 6 0.07 -0.06 0.01 -0.32 0.22 -0.06 0.25 -0.15 0.05 8 6 0.07 0.06 0.01 -0.29 -0.19 -0.06 -0.29 -0.18 -0.06 9 1 -0.04 0.16 -0.01 0.11 0.07 0.02 0.04 0.11 0.01 10 1 -0.22 -0.05 -0.04 -0.08 -0.01 -0.02 -0.05 0.19 -0.01 11 1 -0.22 0.05 -0.04 -0.08 -0.01 -0.02 0.04 0.19 0.01 12 1 -0.04 -0.16 -0.01 0.11 -0.08 0.02 -0.03 0.10 -0.01 13 1 0.02 0.01 0.00 -0.18 -0.10 -0.03 0.15 0.09 0.03 14 1 0.02 -0.01 0.00 -0.16 0.09 -0.03 -0.17 0.10 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.06 0.00 -0.03 0.21 -0.01 -0.03 -0.16 0.00 19 1 0.01 0.06 0.00 -0.03 -0.18 -0.01 0.02 -0.18 0.00 43 44 45 A A A Frequencies -- 1765.5682 2705.7552 2708.0388 Red. masses -- 9.7957 1.0909 1.0928 Frc consts -- 17.9909 4.7055 4.7216 IR Inten -- 0.9435 8.2617 225.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 0.14 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 -0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.18 0.12 -0.04 -0.04 -0.04 -0.01 -0.04 -0.04 -0.01 8 6 0.19 0.12 0.04 0.04 -0.04 0.01 -0.04 0.04 -0.01 9 1 -0.10 0.15 -0.02 0.00 -0.04 0.00 0.00 0.02 0.00 10 1 -0.03 0.19 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 11 1 0.03 0.19 0.01 0.02 0.01 0.00 0.01 0.01 0.00 12 1 0.10 0.15 0.02 0.00 -0.04 0.00 0.00 -0.02 0.00 13 1 -0.09 -0.05 -0.02 0.58 0.23 0.11 0.57 0.22 0.11 14 1 0.10 -0.05 0.02 -0.58 0.23 -0.11 0.57 -0.22 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.13 0.00 -0.03 0.30 -0.01 -0.04 0.33 -0.01 19 1 -0.02 0.13 0.00 0.04 0.30 0.01 -0.04 -0.33 -0.01 46 47 48 A A A Frequencies -- 2745.8632 2749.4523 2756.6146 Red. masses -- 1.0696 1.0690 1.0731 Frc consts -- 4.7515 4.7611 4.8044 IR Inten -- 82.6957 32.7305 68.1538 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.02 -0.01 5 6 0.03 0.01 0.01 -0.02 -0.01 0.00 0.04 0.02 0.01 6 6 0.01 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.56 0.00 0.01 0.61 0.00 -0.01 -0.43 0.00 10 1 0.38 -0.19 0.07 0.30 -0.16 0.06 0.49 -0.25 0.10 11 1 -0.38 -0.19 -0.07 0.30 0.16 0.06 -0.49 -0.25 -0.10 12 1 -0.01 0.56 0.00 0.01 -0.61 0.00 0.01 -0.43 0.00 13 1 0.04 0.01 0.01 -0.04 -0.01 -0.01 -0.04 -0.02 -0.01 14 1 -0.04 0.01 -0.01 -0.04 0.01 -0.01 0.04 -0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.07 0.00 19 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 49 50 51 A A A Frequencies -- 2765.0875 2773.0308 2781.1316 Red. masses -- 1.0795 1.0587 1.0585 Frc consts -- 4.8629 4.7966 4.8237 IR Inten -- 223.5905 277.4606 107.8105 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.00 -0.03 0.04 -0.01 0.03 -0.04 0.01 8 6 -0.01 -0.01 0.00 0.03 0.04 0.01 0.03 0.04 0.01 9 1 -0.01 -0.33 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 10 1 0.53 -0.27 0.10 0.05 -0.03 0.01 0.10 -0.05 0.02 11 1 0.53 0.27 0.10 -0.05 -0.03 -0.01 0.10 0.05 0.02 12 1 -0.01 0.33 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 13 1 0.06 0.03 0.01 0.28 0.13 0.05 -0.29 -0.14 -0.06 14 1 0.06 -0.03 0.01 -0.28 0.14 -0.05 -0.29 0.14 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.14 0.00 0.02 -0.63 0.01 -0.02 0.60 -0.01 19 1 0.00 0.14 0.00 -0.02 -0.63 -0.01 -0.02 -0.60 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 610.871356004.847336512.96284 X 0.99999 -0.00001 0.00321 Y 0.00001 1.00000 -0.00005 Z -0.00321 0.00005 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14179 0.01442 0.01330 Rotational constants (GHZ): 2.95437 0.30055 0.27710 1 imaginary frequencies ignored. Zero-point vibrational energy 342284.6 (Joules/Mol) 81.80798 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.48 30.22 60.01 65.86 92.39 (Kelvin) 99.81 284.33 329.90 497.27 560.91 593.20 607.95 684.13 797.29 848.74 872.49 1017.82 1159.14 1177.18 1204.70 1288.40 1374.06 1379.21 1379.78 1414.35 1428.82 1491.21 1503.27 1581.64 1674.09 1719.11 1823.70 1842.44 1890.34 1912.72 1949.02 1981.69 2036.99 2467.70 2515.53 2516.04 2540.26 3892.97 3896.26 3950.68 3955.84 3966.15 3978.34 3989.77 4001.42 Zero-point correction= 0.130369 (Hartree/Particle) Thermal correction to Energy= 0.142220 Thermal correction to Enthalpy= 0.143164 Thermal correction to Gibbs Free Energy= 0.086583 Sum of electronic and zero-point Energies= 0.114807 Sum of electronic and thermal Energies= 0.126658 Sum of electronic and thermal Enthalpies= 0.127602 Sum of electronic and thermal Free Energies= 0.071021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.244 39.610 119.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.547 Vibrational 87.467 33.648 46.273 Vibration 1 0.593 1.987 8.840 Vibration 2 0.593 1.986 6.537 Vibration 3 0.594 1.981 5.176 Vibration 4 0.595 1.979 4.992 Vibration 5 0.597 1.971 4.323 Vibration 6 0.598 1.969 4.171 Vibration 7 0.637 1.843 2.155 Vibration 8 0.652 1.796 1.884 Vibration 9 0.724 1.584 1.186 Vibration 10 0.758 1.492 1.001 Vibration 11 0.776 1.444 0.919 Vibration 12 0.785 1.421 0.883 Vibration 13 0.832 1.304 0.722 Vibration 14 0.910 1.131 0.536 Vibration 15 0.947 1.053 0.467 Vibration 16 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.149460D-39 -39.825475 -91.701546 Total V=0 0.138076D+21 20.140118 46.374336 Vib (Bot) 0.997813D-54 -54.000951 -124.341785 Vib (Bot) 1 0.314427D+02 1.497519 3.448166 Vib (Bot) 2 0.986122D+01 0.993931 2.288610 Vib (Bot) 3 0.495980D+01 0.695464 1.601365 Vib (Bot) 4 0.451793D+01 0.654940 1.508054 Vib (Bot) 5 0.321431D+01 0.507088 1.167613 Vib (Bot) 6 0.297337D+01 0.473249 1.089696 Vib (Bot) 7 0.100988D+01 0.004271 0.009835 Vib (Bot) 8 0.859252D+00 -0.065879 -0.151693 Vib (Bot) 9 0.535330D+00 -0.271378 -0.624871 Vib (Bot) 10 0.460558D+00 -0.336715 -0.775316 Vib (Bot) 11 0.428380D+00 -0.368171 -0.847745 Vib (Bot) 12 0.414736D+00 -0.382228 -0.880112 Vib (Bot) 13 0.353091D+00 -0.452113 -1.041029 Vib (Bot) 14 0.282067D+00 -0.549648 -1.265611 Vib (Bot) 15 0.255749D+00 -0.592186 -1.363558 Vib (Bot) 16 0.244610D+00 -0.611525 -1.408089 Vib (V=0) 0.921812D+06 5.964642 13.734097 Vib (V=0) 1 0.319466D+02 1.504425 3.464067 Vib (V=0) 2 0.103739D+02 1.015942 2.339292 Vib (V=0) 3 0.548494D+01 0.739172 1.702006 Vib (V=0) 4 0.504552D+01 0.702906 1.618500 Vib (V=0) 5 0.375297D+01 0.574375 1.322547 Vib (V=0) 6 0.351512D+01 0.545940 1.257073 Vib (V=0) 7 0.162688D+01 0.211356 0.486666 Vib (V=0) 8 0.149414D+01 0.174391 0.401551 Vib (V=0) 9 0.123252D+01 0.090792 0.209057 Vib (V=0) 10 0.117979D+01 0.071805 0.165336 Vib (V=0) 11 0.115841D+01 0.063864 0.147052 Vib (V=0) 12 0.114962D+01 0.060554 0.139431 Vib (V=0) 13 0.111211D+01 0.046146 0.106255 Vib (V=0) 14 0.107407D+01 0.031035 0.071460 Vib (V=0) 15 0.106161D+01 0.025966 0.059788 Vib (V=0) 16 0.105663D+01 0.023922 0.055082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.174969D+07 6.242962 14.374950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015276 0.000015513 0.000022653 2 6 -0.000011753 -0.000000759 -0.000017222 3 6 -0.000011154 -0.000000574 0.000011666 4 6 0.000002129 -0.000010198 0.000011304 5 6 -0.000005032 0.000011309 -0.000010657 6 6 -0.000018698 -0.000002072 -0.000005997 7 6 0.000030652 -0.000023353 -0.000008254 8 6 0.000010856 0.000003246 -0.000000255 9 1 -0.000000841 0.000001456 -0.000007529 10 1 0.000003436 0.000000209 -0.000005888 11 1 0.000004744 -0.000000023 0.000004247 12 1 0.000001000 -0.000002542 0.000007477 13 1 0.000002668 0.000006672 0.000005239 14 1 0.000003466 0.000006926 -0.000005599 15 16 0.000000367 0.000004001 -0.000000448 16 8 -0.000000012 -0.000002279 -0.000000037 17 8 -0.000000764 -0.000005672 0.000000407 18 1 0.000001264 -0.000004821 -0.000008241 19 1 0.000002946 0.000002961 0.000007133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030652 RMS 0.000009228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041241 RMS 0.000006069 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 --- -0.00007 0.00008 0.00016 0.00051 0.00079 Eigenvalues --- 0.00099 0.00239 0.00423 0.00751 0.00920 Eigenvalues --- 0.01152 0.01489 0.01889 0.01975 0.02083 Eigenvalues --- 0.02266 0.02288 0.02777 0.03025 0.03046 Eigenvalues --- 0.03228 0.05695 0.08952 0.09086 0.10427 Eigenvalues --- 0.10939 0.11136 0.11140 0.12666 0.14104 Eigenvalues --- 0.14615 0.14746 0.16510 0.23606 0.26093 Eigenvalues --- 0.26162 0.26248 0.27484 0.27815 0.27826 Eigenvalues --- 0.28060 0.32410 0.38345 0.39033 0.41909 Eigenvalues --- 0.52923 0.56504 0.66213 0.68765 0.71062 Eigenvalues --- 0.74262 Eigenvalue 1 is -6.80D-05 should be greater than 0.000000 Eigenvector: D42 D41 D38 D40 A30 1 0.70213 0.70105 0.07137 0.06948 -0.04937 A29 D33 D35 D34 D36 1 0.04876 -0.00968 -0.00929 -0.00925 -0.00892 Angle between quadratic step and forces= 85.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571371 RMS(Int)= 0.00006617 Iteration 2 RMS(Cart)= 0.00008421 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 -0.00001 0.00000 -0.00002 -0.00002 2.81063 R2 2.78436 -0.00002 0.00000 -0.00003 -0.00003 2.78433 R3 2.53842 -0.00004 0.00000 -0.00005 -0.00005 2.53838 R4 2.78435 -0.00001 0.00000 -0.00002 -0.00002 2.78433 R5 2.53839 -0.00002 0.00000 -0.00003 -0.00003 2.53836 R6 2.54519 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R8 2.75540 0.00001 0.00000 0.00003 0.00003 2.75544 R9 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R11 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 R12 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R13 2.05267 0.00000 0.00000 -0.00004 -0.00004 2.05264 R14 2.03732 0.00000 0.00000 -0.00001 -0.00001 2.03730 R15 2.05265 0.00000 0.00000 0.00002 0.00002 2.05267 R16 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R17 4.25354 0.00000 0.00000 0.00163 0.00163 4.25517 R18 4.25590 0.00000 0.00000 -0.00100 -0.00100 4.25490 R19 2.65247 0.00000 0.00000 0.00001 0.00001 2.65247 R20 2.65812 0.00000 0.00000 0.00001 0.00001 2.65813 A1 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A2 2.13942 0.00000 0.00000 0.00003 0.00002 2.13945 A3 2.09907 -0.00001 0.00000 -0.00003 -0.00003 2.09904 A4 2.04469 0.00000 0.00000 0.00002 0.00002 2.04471 A5 2.13948 0.00000 0.00000 -0.00002 -0.00003 2.13945 A6 2.09902 0.00000 0.00000 0.00001 0.00001 2.09903 A7 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A8 2.03025 0.00000 0.00000 0.00001 0.00001 2.03026 A9 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12051 A10 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A11 2.12970 0.00000 0.00000 0.00003 0.00003 2.12973 A12 2.04740 0.00000 0.00000 -0.00002 -0.00002 2.04738 A13 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A14 2.04739 0.00000 0.00000 -0.00003 -0.00003 2.04737 A15 2.12971 0.00000 0.00000 0.00002 0.00002 2.12973 A16 2.13240 0.00000 0.00000 0.00000 0.00000 2.13240 A17 2.03027 0.00000 0.00000 0.00001 0.00001 2.03028 A18 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12051 A19 2.15126 0.00000 0.00000 0.00004 0.00004 2.15130 A20 2.15724 0.00000 0.00000 -0.00005 -0.00005 2.15719 A21 1.97468 0.00000 0.00000 0.00001 0.00001 1.97469 A22 2.15146 0.00000 0.00000 -0.00002 -0.00003 2.15143 A23 2.15718 0.00000 0.00000 0.00003 0.00003 2.15721 A24 1.97454 0.00000 0.00000 -0.00001 0.00000 1.97453 A25 2.85689 0.00000 0.00000 -0.00052 -0.00052 2.85637 A26 2.85905 0.00000 0.00000 -0.00392 -0.00392 2.85513 A27 2.42220 0.00000 0.00000 -0.00004 -0.00004 2.42216 A28 0.94285 -0.00001 0.00000 -0.00008 -0.00009 0.94276 A29 2.52489 0.00000 0.00000 -0.00536 -0.00534 2.51955 A30 2.52679 0.00000 0.00000 0.00167 0.00166 2.52845 D1 0.00153 0.00000 0.00000 -0.00208 -0.00208 -0.00056 D2 -3.14103 0.00000 0.00000 -0.00232 -0.00232 3.13984 D3 -3.13874 0.00000 0.00000 -0.00231 -0.00231 -3.14105 D4 0.00189 0.00000 0.00000 -0.00255 -0.00255 -0.00066 D5 -0.00076 0.00000 0.00000 0.00146 0.00146 0.00070 D6 -3.14124 0.00000 0.00000 0.00155 0.00155 -3.13969 D7 3.13954 0.00000 0.00000 0.00168 0.00168 3.14123 D8 -0.00094 0.00001 0.00000 0.00177 0.00177 0.00083 D9 -0.00117 0.00000 0.00000 0.00034 0.00034 -0.00083 D10 3.13648 0.00001 0.00000 0.00034 0.00034 3.13682 D11 -3.14139 0.00000 0.00000 0.00010 0.00010 -3.14129 D12 -0.00375 0.00000 0.00000 0.00010 0.00010 -0.00365 D13 -0.00137 0.00000 0.00000 0.00146 0.00146 0.00009 D14 3.13888 0.00000 0.00000 0.00153 0.00153 3.14041 D15 3.14116 0.00000 0.00000 0.00169 0.00169 -3.14034 D16 -0.00178 0.00001 0.00000 0.00176 0.00176 -0.00002 D17 0.00041 0.00000 0.00000 0.00035 0.00035 0.00076 D18 -3.13718 0.00001 0.00000 0.00037 0.00037 -3.13681 D19 3.14101 0.00000 0.00000 0.00011 0.00011 3.14112 D20 0.00342 0.00000 0.00000 0.00013 0.00013 0.00355 D21 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 D22 3.14077 0.00000 0.00000 0.00006 0.00006 3.14083 D23 -3.13983 0.00000 0.00000 -0.00013 -0.00013 -3.13997 D24 0.00059 0.00000 0.00000 -0.00002 -0.00002 0.00057 D25 0.00053 0.00000 0.00000 -0.00069 -0.00069 -0.00017 D26 3.14125 0.00000 0.00000 -0.00082 -0.00082 3.14043 D27 -3.13995 0.00000 0.00000 -0.00081 -0.00081 -3.14076 D28 0.00077 -0.00001 0.00000 -0.00093 -0.00093 -0.00016 D29 -0.00029 0.00000 0.00000 -0.00006 -0.00006 -0.00035 D30 3.14014 0.00000 0.00000 -0.00015 -0.00015 3.13998 D31 -3.14097 0.00000 0.00000 0.00007 0.00007 -3.14090 D32 -0.00054 0.00000 0.00000 -0.00002 -0.00002 -0.00057 D33 -1.33192 0.00000 0.00000 0.00426 0.00426 -1.32766 D34 1.81325 0.00000 0.00000 0.00426 0.00426 1.81751 D35 1.32325 0.00000 0.00000 0.00627 0.00626 1.32952 D36 -1.82197 0.00000 0.00000 0.00625 0.00624 -1.81572 D37 1.46645 0.00000 0.00000 -0.00171 -0.00171 1.46474 D38 -0.91015 0.00000 0.00000 -0.00232 -0.00233 -0.91248 D39 -1.45959 0.00000 0.00000 -0.00593 -0.00593 -1.46552 D40 0.91443 0.00000 0.00000 -0.01489 -0.01489 0.89954 D41 -2.26945 0.00000 0.00000 -0.03429 -0.03429 -2.30374 D42 2.20408 0.00000 0.00000 -0.02744 -0.02744 2.17664 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 22:04:39 2017.