Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8200. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\cheloatt6_f rzoptPM6_opt+freqPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------------------------- cheloatt6_frzoptPM6_opt+freqPM6 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80776 1.42829 0.05617 H -1.79171 2.51604 0.05709 C -2.87231 0.72486 -0.44265 H -3.73938 1.24323 -0.85117 C -2.8795 -0.7086 -0.45074 H -3.75239 -1.21363 -0.8635 C -1.8208 -1.42809 0.03768 H -1.81464 -2.51583 0.02478 C -0.70361 -0.73754 0.60233 C -0.69736 0.72059 0.6135 C 0.51264 1.14445 1.01535 H 1.02242 0.81183 1.9268 H 0.76196 2.20811 0.89571 C 0.51268 -1.17165 0.97304 H 0.75768 -2.23245 0.81818 H 1.0294 -0.87297 1.89291 S 1.82093 0.00421 -0.34728 O 1.4491 0.02697 -1.72232 O 3.16689 -0.00768 0.12577 Add virtual bond connecting atoms S17 and C11 Dist= 4.17D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4298 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4335 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4296 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3436 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.096 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.099 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2065 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0965 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1994 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4246 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6793 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.8892 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 119.4214 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7009 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2915 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.0068 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.0098 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.2816 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7077 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.6854 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 119.4067 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.8978 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 119.3004 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 131.3249 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 108.4872 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 119.25 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 131.2855 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 108.7599 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 124.8802 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 118.4932 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 100.7341 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.1843 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 94.6432 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 107.3615 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 118.3274 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 124.7529 calculate D2E/DX2 analytically ! ! A27 A(9,14,17) 101.5425 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.0156 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.3772 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 94.4543 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 63.4398 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 115.6619 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 111.0337 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 115.6393 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 110.9561 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 124.4991 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.246 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.43 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 178.5812 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -1.7428 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.2931 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -10.0961 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 1.8468 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 171.0438 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.7852 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.1314 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.1007 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.5531 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3184 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.8547 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.3261 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -178.5007 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -1.6776 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -169.5346 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.4627 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 11.6057 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.1556 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -171.6014 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 170.2562 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) -1.1896 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) 1.5901 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) -137.4775 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,17) 118.7441 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -167.2573 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 53.6751 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,17) -50.1033 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 138.0193 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) -1.8859 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -118.5315 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) -51.9261 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) 168.1687 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 51.5231 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,14) -59.8417 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,18) 47.407 calculate D2E/DX2 analytically ! ! D39 D(10,11,17,19) -163.5021 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 66.9824 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 174.2311 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -36.678 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 175.5477 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -77.2036 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 71.8873 calculate D2E/DX2 analytically ! ! D46 D(9,14,17,11) 59.5709 calculate D2E/DX2 analytically ! ! D47 D(9,14,17,18) -47.7128 calculate D2E/DX2 analytically ! ! D48 D(9,14,17,19) 163.3532 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -175.5829 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 77.1334 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -71.8006 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -67.2615 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -174.5452 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 36.5209 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807757 1.428293 0.056174 2 1 0 -1.791712 2.516040 0.057094 3 6 0 -2.872308 0.724863 -0.442647 4 1 0 -3.739382 1.243225 -0.851170 5 6 0 -2.879501 -0.708596 -0.450744 6 1 0 -3.752389 -1.213627 -0.863498 7 6 0 -1.820800 -1.428086 0.037678 8 1 0 -1.814642 -2.515833 0.024782 9 6 0 -0.703613 -0.737538 0.602328 10 6 0 -0.697364 0.720590 0.613500 11 6 0 0.512636 1.144446 1.015354 12 1 0 1.022417 0.811830 1.926799 13 1 0 0.761956 2.208110 0.895713 14 6 0 0.512676 -1.171651 0.973038 15 1 0 0.757684 -2.232451 0.818180 16 1 0 1.029402 -0.872969 1.892908 17 16 0 1.820932 0.004214 -0.347282 18 8 0 1.449101 0.026968 -1.722316 19 8 0 3.166892 -0.007680 0.125768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087866 0.000000 3 C 1.370002 2.150754 0.000000 4 H 2.142125 2.497683 1.089682 0.000000 5 C 2.443746 3.440852 1.433500 2.170102 0.000000 6 H 3.406924 4.313022 2.170116 2.456917 1.089658 7 C 2.856469 3.944281 2.443680 3.406892 1.370062 8 H 3.944257 5.032029 3.440822 4.313054 2.150850 9 C 2.491634 3.473760 2.816705 3.905377 2.417496 10 C 1.429835 2.175046 2.417818 3.416472 2.817252 11 C 2.526820 2.847728 3.709402 4.644709 4.133981 12 H 3.448065 3.784105 4.559684 5.529733 4.815534 13 H 2.813604 2.705425 4.147180 4.923885 4.855958 14 C 3.603437 4.443897 4.130260 5.219134 3.707889 15 H 4.534665 5.443054 4.848941 5.923737 4.142634 16 H 4.088871 4.776430 4.819878 5.894874 4.560619 17 S 3.918949 4.418596 4.749203 5.718928 4.755299 18 O 3.966593 4.456977 4.560612 5.399864 4.571077 19 O 5.178223 5.564318 6.109963 7.086310 6.114124 6 7 8 9 10 6 H 0.000000 7 C 2.142229 0.000000 8 H 2.497928 1.087841 0.000000 9 C 3.416188 1.429613 2.174920 0.000000 10 C 3.905880 2.492085 3.474095 1.458184 0.000000 11 C 5.223125 3.608143 4.449168 2.278534 1.343592 12 H 5.889568 4.082877 4.768639 2.670944 2.165808 13 H 5.931477 4.541891 5.450965 3.303151 2.102849 14 C 4.643857 2.527008 2.849987 1.343592 2.274652 15 H 4.920041 2.811542 2.706778 2.101606 3.298410 16 H 5.529860 3.445821 3.778556 2.165013 2.675451 17 S 5.728134 3.932161 4.439197 2.797371 2.788927 18 O 5.415916 3.988360 4.491125 3.259236 3.247223 19 O 7.092912 5.186751 5.578235 3.967444 3.962415 11 12 13 14 15 11 C 0.000000 12 H 1.096012 0.000000 13 H 1.099025 1.755157 0.000000 14 C 2.316484 2.259135 3.389824 0.000000 15 H 3.391513 3.250656 4.441240 1.099685 0.000000 16 H 2.259892 1.685154 3.249457 1.096530 1.754156 17 S 2.206478 2.541912 2.742923 2.199417 2.737055 18 O 3.101703 3.756875 3.476151 3.094917 3.469460 19 O 3.027182 2.917890 3.359503 3.019529 3.351615 16 17 18 19 16 H 0.000000 17 S 2.532671 0.000000 18 O 3.749117 1.424603 0.000000 19 O 2.905232 1.426719 2.523375 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 -1.807757 -1.428293 -0.056174 2 1 0 -1.791712 -2.516040 -0.057094 3 6 0 -2.872308 -0.724863 0.442647 4 1 0 -3.739382 -1.243225 0.851170 5 6 0 -2.879501 0.708596 0.450744 6 1 0 -3.752389 1.213627 0.863498 7 6 0 -1.820800 1.428086 -0.037678 8 1 0 -1.814642 2.515833 -0.024782 9 6 0 -0.703613 0.737538 -0.602328 10 6 0 -0.697364 -0.720590 -0.613500 11 6 0 0.512636 -1.144446 -1.015354 12 1 0 1.022417 -0.811830 -1.926799 13 1 0 0.761956 -2.208110 -0.895713 14 6 0 0.512676 1.171651 -0.973038 15 1 0 0.757684 2.232451 -0.818180 16 1 0 1.029402 0.872969 -1.892908 17 16 0 1.820932 -0.004214 0.347282 18 8 0 1.449101 -0.026968 1.722316 19 8 0 3.166892 0.007680 -0.125768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1744490 0.6898116 0.6588615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4043487953 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) = 0.306765222003E-01 A.U. after 21 cycles NFock= 20 Conv=0.93D-08 -V/T= 1.0009 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 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= 57 RMS=1.45D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.91D-04 Max=7.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.84D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.52D-06 Max=1.37D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.11D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=5.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=9.44D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.44D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18864 -1.12761 -1.09515 -1.04972 -0.98334 Alpha occ. eigenvalues -- -0.89584 -0.87080 -0.77433 -0.73646 -0.72811 Alpha occ. eigenvalues -- -0.64390 -0.61866 -0.59291 -0.57297 -0.55697 Alpha occ. eigenvalues -- -0.55018 -0.53750 -0.53398 -0.50236 -0.48299 Alpha occ. eigenvalues -- -0.48275 -0.46391 -0.44801 -0.44267 -0.43471 Alpha occ. eigenvalues -- -0.41994 -0.38922 -0.32962 -0.32673 Alpha virt. eigenvalues -- -0.05249 -0.01107 0.01789 0.03380 0.07365 Alpha virt. eigenvalues -- 0.09082 0.10056 0.13498 0.14987 0.16242 Alpha virt. eigenvalues -- 0.17021 0.17114 0.18793 0.19053 0.19410 Alpha virt. eigenvalues -- 0.20175 0.20509 0.20823 0.21498 0.21976 Alpha virt. eigenvalues -- 0.22101 0.22283 0.23068 0.27623 0.27868 Alpha virt. eigenvalues -- 0.28123 0.29362 0.32323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166957 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130905 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852802 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130655 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852854 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.167474 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846783 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.954422 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.955193 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.519691 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813432 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840876 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.521792 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.813160 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.313285 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.700757 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.731376 Mulliken charges: 1 1 C -0.166957 2 H 0.153198 3 C -0.130905 4 H 0.147198 5 C -0.130655 6 H 0.147146 7 C -0.167474 8 H 0.153217 9 C 0.045578 10 C 0.044807 11 C -0.519691 12 H 0.186568 13 H 0.159124 14 C -0.521792 15 H 0.159216 16 H 0.186840 17 S 1.686715 18 O -0.700757 19 O -0.731376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013759 3 C 0.016294 5 C 0.016491 7 C -0.014257 9 C 0.045578 10 C 0.044807 11 C -0.173999 14 C -0.175737 17 S 1.686715 18 O -0.700757 19 O -0.731376 APT charges: 1 1 C -0.166957 2 H 0.153198 3 C -0.130905 4 H 0.147198 5 C -0.130655 6 H 0.147146 7 C -0.167474 8 H 0.153217 9 C 0.045578 10 C 0.044807 11 C -0.519691 12 H 0.186568 13 H 0.159124 14 C -0.521792 15 H 0.159216 16 H 0.186840 17 S 1.686715 18 O -0.700757 19 O -0.731376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013759 3 C 0.016294 5 C 0.016491 7 C -0.014257 9 C 0.045578 10 C 0.044807 11 C -0.173999 14 C -0.175737 17 S 1.686715 18 O -0.700757 19 O -0.731376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2113 Y= 0.0310 Z= -1.9629 Tot= 2.9570 N-N= 3.404043487953D+02 E-N=-6.087140486852D+02 KE=-3.447335021995D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 142.284 0.087 81.523 -15.895 -0.027 57.186 Calling FoFJK, ICntrl= 100147 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 0.000047995 0.000025246 -0.000024009 2 1 -0.000012666 -0.000001669 0.000008262 3 6 -0.000001794 -0.000046311 -0.000008633 4 1 0.000004112 0.000008502 0.000006556 5 6 -0.000009688 0.000040449 0.000023882 6 1 0.000007757 -0.000011368 -0.000008545 7 6 0.000014591 0.000012406 -0.000026898 8 1 -0.000006728 0.000000585 0.000001900 9 6 -0.059492902 0.039104807 -0.019508011 10 6 -0.060376243 -0.037638608 -0.018565762 11 6 0.078481702 0.083237465 0.000582919 12 1 -0.000001809 0.000042681 -0.000060593 13 1 0.000008603 0.000038892 -0.000019220 14 6 0.079222442 -0.084297876 -0.001241639 15 1 -0.000003330 -0.000001998 0.000007251 16 1 -0.000011594 0.000001548 -0.000019975 17 16 -0.037778102 -0.000546401 0.038815291 18 8 0.000006184 0.000026955 0.000062754 19 8 -0.000098531 0.000004696 -0.000025533 ------------------------------------------------------------------- Cartesian Forces: Max 0.084297876 RMS 0.026577263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079371246 RMS 0.014658473 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07397 0.00533 0.00692 0.00948 0.00975 Eigenvalues --- 0.01231 0.01369 0.01680 0.01932 0.02176 Eigenvalues --- 0.02285 0.02438 0.02594 0.02676 0.02820 Eigenvalues --- 0.03077 0.04224 0.04264 0.04655 0.05461 Eigenvalues --- 0.06162 0.06750 0.07767 0.08168 0.09993 Eigenvalues --- 0.10653 0.10864 0.11029 0.12742 0.14723 Eigenvalues --- 0.14994 0.16245 0.19003 0.25071 0.25255 Eigenvalues --- 0.26347 0.26397 0.27072 0.27193 0.27724 Eigenvalues --- 0.28064 0.32494 0.39096 0.43926 0.45881 Eigenvalues --- 0.49444 0.52095 0.58775 0.61937 0.66781 Eigenvalues --- 0.74919 Eigenvectors required to have negative eigenvalues: R15 R18 D29 D34 D26 1 0.59109 0.58594 -0.18763 0.18691 -0.17789 D31 A31 R12 R11 A30 1 0.17625 -0.13569 -0.11935 -0.11912 -0.10900 RFO step: Lambda0=2.031333059D-02 Lambda=-5.12727891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.04261916 RMS(Int)= 0.00147308 Iteration 2 RMS(Cart)= 0.00176507 RMS(Int)= 0.00100906 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00100906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 0.00000 0.00000 0.00121 0.00121 2.05698 R2 2.58893 -0.00107 0.00000 -0.01660 -0.01657 2.57235 R3 2.70200 0.00096 0.00000 0.02272 0.02270 2.72470 R4 2.05920 0.00000 0.00000 0.00030 0.00030 2.05950 R5 2.70892 -0.00206 0.00000 0.01807 0.01811 2.72703 R6 2.05916 0.00000 0.00000 0.00031 0.00031 2.05947 R7 2.58904 -0.00103 0.00000 -0.01658 -0.01657 2.57248 R8 2.05572 0.00000 0.00000 0.00123 0.00123 2.05695 R9 2.70158 0.00100 0.00000 0.02273 0.02271 2.72429 R10 2.75557 0.02455 0.00000 0.00384 0.00492 2.76049 R11 2.53902 0.07937 0.00000 0.02941 0.02982 2.56884 R12 2.53902 0.07868 0.00000 0.02871 0.02913 2.56815 R13 2.07116 -0.00006 0.00000 -0.01283 -0.01283 2.05833 R14 2.07686 0.00004 0.00000 -0.01327 -0.01327 2.06359 R15 4.16964 -0.01091 0.00000 0.15433 0.15372 4.32336 R16 2.07810 0.00000 0.00000 -0.01365 -0.01365 2.06446 R17 2.07214 -0.00002 0.00000 -0.01308 -0.01308 2.05906 R18 4.15630 -0.01115 0.00000 0.15204 0.15144 4.30773 R19 2.69211 -0.00006 0.00000 0.00122 0.00122 2.69333 R20 2.69611 -0.00010 0.00000 -0.00159 -0.00159 2.69452 A1 2.12370 -0.00199 0.00000 0.00295 0.00295 2.12665 A2 2.07501 -0.00202 0.00000 -0.01298 -0.01297 2.06203 A3 2.08430 0.00401 0.00000 0.01001 0.01001 2.09431 A4 2.10663 -0.00051 0.00000 0.00776 0.00772 2.11435 A5 2.11694 0.00101 0.00000 -0.00244 -0.00238 2.11456 A6 2.05961 -0.00050 0.00000 -0.00531 -0.00534 2.05427 A7 2.05966 -0.00052 0.00000 -0.00533 -0.00536 2.05430 A8 2.11676 0.00105 0.00000 -0.00240 -0.00234 2.11443 A9 2.10675 -0.00054 0.00000 0.00774 0.00771 2.11445 A10 2.12381 -0.00204 0.00000 0.00287 0.00287 2.12668 A11 2.08404 0.00409 0.00000 0.01014 0.01014 2.09418 A12 2.07516 -0.00206 0.00000 -0.01303 -0.01302 2.06214 A13 2.08218 -0.00524 0.00000 -0.00776 -0.00782 2.07437 A14 2.29205 -0.01362 0.00000 -0.05207 -0.05227 2.23978 A15 1.89346 0.01805 0.00000 0.05919 0.05957 1.95303 A16 2.08130 -0.00498 0.00000 -0.00749 -0.00755 2.07375 A17 2.29136 -0.01395 0.00000 -0.05154 -0.05169 2.23967 A18 1.89822 0.01813 0.00000 0.05800 0.05830 1.95652 A19 2.17957 -0.00138 0.00000 0.00776 0.00198 2.18155 A20 2.06810 0.01183 0.00000 0.03401 0.03337 2.10147 A21 1.75814 -0.03327 0.00000 -0.07071 -0.07060 1.68754 A22 1.85326 -0.00345 0.00000 0.03012 0.02904 1.88230 A23 1.65184 0.00541 0.00000 -0.05484 -0.05452 1.59731 A24 1.87381 0.02073 0.00000 0.01617 0.01606 1.88988 A25 2.06520 0.01218 0.00000 0.03471 0.03405 2.09925 A26 2.17735 -0.00131 0.00000 0.00862 0.00276 2.18011 A27 1.77225 -0.03412 0.00000 -0.07268 -0.07251 1.69974 A28 1.85032 -0.00353 0.00000 0.03049 0.02940 1.87972 A29 1.87409 0.02084 0.00000 0.01662 0.01652 1.89061 A30 1.64854 0.00594 0.00000 -0.05369 -0.05341 1.59513 A31 1.10723 0.04904 0.00000 0.04045 0.04033 1.14757 A32 2.01868 -0.01666 0.00000 -0.02746 -0.02767 1.99101 A33 1.93790 -0.00421 0.00000 -0.00639 -0.00577 1.93214 A34 2.01829 -0.01658 0.00000 -0.02751 -0.02771 1.99057 A35 1.93655 -0.00437 0.00000 -0.00646 -0.00584 1.93071 A36 2.17292 0.00966 0.00000 0.02841 0.02812 2.20104 D1 -0.00429 -0.00045 0.00000 -0.00021 -0.00012 -0.00441 D2 3.13164 -0.00132 0.00000 0.00139 0.00168 3.13332 D3 3.11683 -0.00040 0.00000 -0.00113 -0.00106 3.11577 D4 -0.03042 -0.00128 0.00000 0.00047 0.00074 -0.02968 D5 -3.12925 0.00118 0.00000 -0.00094 -0.00119 -3.13044 D6 -0.17621 -0.00299 0.00000 -0.00224 -0.00160 -0.17781 D7 0.03223 0.00114 0.00000 -0.00022 -0.00046 0.03177 D8 2.98528 -0.00303 0.00000 -0.00153 -0.00087 2.98440 D9 -3.13784 0.00080 0.00000 -0.00179 -0.00196 -3.13980 D10 -0.00229 0.00003 0.00000 0.00016 0.00015 -0.00214 D11 -0.00176 -0.00005 0.00000 -0.00019 -0.00018 -0.00194 D12 3.13379 -0.00082 0.00000 0.00176 0.00193 3.13572 D13 -3.12970 0.00110 0.00000 -0.00226 -0.00251 -3.13221 D14 0.03237 0.00121 0.00000 -0.00112 -0.00138 0.03099 D15 0.00569 0.00030 0.00000 -0.00031 -0.00038 0.00532 D16 -3.11543 0.00042 0.00000 0.00084 0.00075 -3.11467 D17 -0.02928 -0.00109 0.00000 0.00151 0.00179 -0.02749 D18 -2.95894 0.00227 0.00000 -0.00161 -0.00216 -2.96110 D19 3.13221 -0.00097 0.00000 0.00244 0.00270 3.13491 D20 0.20256 0.00239 0.00000 -0.00067 -0.00125 0.20130 D21 -0.00272 -0.00002 0.00000 -0.00079 -0.00081 -0.00353 D22 -2.99501 0.00604 0.00000 0.01001 0.00962 -2.98539 D23 2.97153 -0.00570 0.00000 -0.00942 -0.00894 2.96259 D24 -0.02076 0.00036 0.00000 0.00138 0.00148 -0.01928 D25 0.02775 0.00552 0.00000 0.02190 0.02222 0.04997 D26 -2.39943 -0.00566 0.00000 -0.11226 -0.11277 -2.51220 D27 2.07248 0.01334 0.00000 0.00849 0.00701 2.07949 D28 -2.91919 0.01036 0.00000 0.02381 0.02375 -2.89544 D29 0.93681 -0.00081 0.00000 -0.11036 -0.11124 0.82557 D30 -0.87447 0.01819 0.00000 0.01039 0.00854 -0.86593 D31 2.40889 0.00569 0.00000 0.11227 0.11274 2.52163 D32 -0.03291 -0.00529 0.00000 -0.02173 -0.02204 -0.05495 D33 -2.06877 -0.01328 0.00000 -0.00854 -0.00706 -2.07582 D34 -0.90628 0.00029 0.00000 0.10688 0.10774 -0.79854 D35 2.93510 -0.01069 0.00000 -0.02712 -0.02703 2.90806 D36 0.89925 -0.01869 0.00000 -0.01393 -0.01205 0.88720 D37 -1.04444 0.01011 0.00000 0.02932 0.02901 -1.01543 D38 0.82741 0.01399 0.00000 0.02146 0.02043 0.84784 D39 -2.85365 -0.00008 0.00000 0.02297 0.02228 -2.83137 D40 1.16906 0.00218 0.00000 0.00391 0.00593 1.17499 D41 3.04091 0.00606 0.00000 -0.00395 -0.00265 3.03826 D42 -0.64015 -0.00802 0.00000 -0.00244 -0.00080 -0.64095 D43 3.06388 0.00439 0.00000 0.01948 0.01997 3.08385 D44 -1.34746 0.00827 0.00000 0.01162 0.01139 -1.33607 D45 1.25467 -0.00581 0.00000 0.01313 0.01324 1.26791 D46 1.03971 -0.01033 0.00000 -0.02941 -0.02911 1.01060 D47 -0.83275 -0.01406 0.00000 -0.02160 -0.02056 -0.85331 D48 2.85105 -0.00002 0.00000 -0.02306 -0.02236 2.82869 D49 -3.06450 -0.00450 0.00000 -0.01989 -0.02038 -3.08488 D50 1.34623 -0.00823 0.00000 -0.01208 -0.01184 1.33439 D51 -1.25316 0.00581 0.00000 -0.01354 -0.01363 -1.26679 D52 -1.17394 -0.00228 0.00000 -0.00345 -0.00550 -1.17944 D53 -3.04639 -0.00601 0.00000 0.00436 0.00304 -3.04335 D54 0.63741 0.00803 0.00000 0.00290 0.00124 0.63865 Item Value Threshold Converged? Maximum Force 0.079371 0.000450 NO RMS Force 0.014658 0.000300 NO Maximum Displacement 0.154787 0.001800 NO RMS Displacement 0.043180 0.001200 NO Predicted change in Energy=-1.391450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807013 1.426082 0.058923 2 1 0 -1.786791 2.514386 0.064919 3 6 0 -2.855267 0.730004 -0.460296 4 1 0 -3.716954 1.243369 -0.886569 5 6 0 -2.861925 -0.713032 -0.469622 6 1 0 -3.729087 -1.212902 -0.900751 7 6 0 -1.818931 -1.425272 0.038320 8 1 0 -1.808138 -2.513671 0.029369 9 6 0 -0.699245 -0.738828 0.632792 10 6 0 -0.693927 0.721896 0.645512 11 6 0 0.499703 1.225294 1.056291 12 1 0 1.061657 0.873851 1.920639 13 1 0 0.732282 2.282605 0.913216 14 6 0 0.500306 -1.253561 1.012300 15 1 0 0.728169 -2.307322 0.835826 16 1 0 1.067988 -0.933606 1.885574 17 16 0 1.808518 0.003452 -0.367870 18 8 0 1.369634 0.024942 -1.723690 19 8 0 3.163248 -0.007541 0.076778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 C 1.361231 2.145113 0.000000 4 H 2.138976 2.499268 1.089842 0.000000 5 C 2.442951 3.443526 1.443082 2.175413 0.000000 6 H 3.402878 4.312505 2.175418 2.456341 1.089822 7 C 2.851453 3.939879 2.442914 3.402875 1.361296 8 H 3.939864 5.028228 3.443498 4.312525 2.145171 9 C 2.498662 3.476872 2.828558 3.917159 2.427585 10 C 1.441847 2.178178 2.427811 3.428979 2.828914 11 C 2.521110 2.805821 3.714993 4.642761 4.169659 12 H 3.464132 3.774746 4.586048 5.554465 4.860662 13 H 2.812733 2.668157 4.143382 4.910697 4.878976 14 C 3.662394 4.508410 4.166886 5.256010 3.713874 15 H 4.579195 5.492557 4.873017 5.944171 4.139412 16 H 4.143719 4.832515 4.864426 5.943035 4.586918 17 S 3.908720 4.406626 4.720944 5.686589 4.726176 18 O 3.902818 4.399941 4.465766 5.297048 4.474749 19 O 5.172918 5.555461 6.087278 7.059037 6.090893 6 7 8 9 10 6 H 0.000000 7 C 2.139077 0.000000 8 H 2.499434 1.088489 0.000000 9 C 3.428767 1.441631 2.178034 0.000000 10 C 3.917469 2.498929 3.477067 1.460789 0.000000 11 C 5.259038 3.665765 4.512268 2.339787 1.359008 12 H 5.938519 4.138463 4.825757 2.712942 2.175113 13 H 5.950870 4.585029 5.499017 3.355140 2.131092 14 C 4.642109 2.521305 2.807658 1.359374 2.337339 15 H 4.907198 2.811005 2.669421 2.130471 3.351826 16 H 5.554596 3.462425 3.770173 2.174974 2.717129 17 S 5.694607 3.919774 4.424241 2.800211 2.793804 18 O 5.310974 3.921065 4.428996 3.227478 3.218252 19 O 7.064895 5.180111 5.567550 3.970237 3.966527 11 12 13 14 15 11 C 0.000000 12 H 1.089220 0.000000 13 H 1.092003 1.762945 0.000000 14 C 2.479245 2.380352 3.545152 0.000000 15 H 3.546854 3.377557 4.590581 1.092464 0.000000 16 H 2.381493 1.807808 3.376713 1.089606 1.761971 17 S 2.287822 2.559818 2.827368 2.279554 2.820587 18 O 3.150543 3.754548 3.529382 3.142601 3.521655 19 O 3.094156 2.931443 3.442963 3.085292 3.434349 16 17 18 19 16 H 0.000000 17 S 2.550386 0.000000 18 O 3.746544 1.425247 0.000000 19 O 2.918810 1.425877 2.541612 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 -1.800022 -1.425785 -0.054912 2 1 0 -1.780268 -2.514112 -0.056951 3 6 0 -2.847944 -0.727374 0.461840 4 1 0 -3.709824 -1.238814 0.890032 5 6 0 -2.853982 0.715690 0.465917 6 1 0 -3.720902 1.217496 0.895281 7 6 0 -1.810717 1.425630 -0.044679 8 1 0 -1.799456 2.514050 -0.039687 9 6 0 -0.691364 0.736548 -0.636722 10 6 0 -0.686673 -0.724215 -0.644129 11 6 0 0.506714 -1.229615 -1.053151 12 1 0 1.068762 -0.881560 -1.918807 13 1 0 0.738849 -2.286499 -0.906246 14 6 0 0.508383 1.249382 -1.018176 15 1 0 0.736709 2.303681 -0.845550 16 1 0 1.075870 0.926010 -1.890316 17 16 0 1.816146 -0.003163 0.366473 18 8 0 1.377342 -0.019533 1.722390 19 8 0 3.170852 0.005631 -0.078299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900718 0.6942790 0.6613696 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 339.2056247823 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001867 0.002565 0.000177 Ang= 0.36 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) = 0.163548284211E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0005 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 0.001982101 0.000423642 0.000504108 2 1 0.000029856 0.000031818 -0.000002773 3 6 -0.001031895 -0.001179034 -0.000508507 4 1 0.000038744 -0.000014343 -0.000023014 5 6 -0.001030325 0.001187315 -0.000454659 6 1 0.000045283 0.000011831 -0.000040025 7 6 0.001933217 -0.000415905 0.000505371 8 1 0.000039689 -0.000034011 -0.000020601 9 6 -0.025722310 0.024598518 -0.008540779 10 6 -0.026698394 -0.023833047 -0.007284290 11 6 0.035577286 0.049185817 -0.001425617 12 1 0.000782359 -0.002449516 -0.001204877 13 1 -0.001001903 -0.000163670 -0.000883196 14 6 0.035727926 -0.049804541 -0.002069432 15 1 -0.001037315 0.000217353 -0.000860973 16 1 0.000778625 0.002555141 -0.001115164 17 16 -0.020580276 -0.000340160 0.023143934 18 8 0.000413808 0.000018823 0.000076532 19 8 -0.000246474 0.000003967 0.000203961 ------------------------------------------------------------------- Cartesian Forces: Max 0.049804541 RMS 0.013964530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037861423 RMS 0.007684288 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07314 0.00533 0.00691 0.00949 0.00974 Eigenvalues --- 0.01231 0.01368 0.01679 0.01931 0.02174 Eigenvalues --- 0.02282 0.02438 0.02592 0.02680 0.02819 Eigenvalues --- 0.03078 0.04231 0.04397 0.04646 0.05447 Eigenvalues --- 0.06144 0.06780 0.07780 0.08107 0.10001 Eigenvalues --- 0.10653 0.10864 0.11029 0.12731 0.14705 Eigenvalues --- 0.14994 0.16235 0.18587 0.25073 0.25254 Eigenvalues --- 0.26329 0.26397 0.27073 0.27193 0.27720 Eigenvalues --- 0.28064 0.32146 0.38689 0.43920 0.45834 Eigenvalues --- 0.49443 0.52091 0.58761 0.61902 0.66766 Eigenvalues --- 0.74465 Eigenvectors required to have negative eigenvalues: R15 R18 D29 D34 D26 1 -0.59551 -0.59049 0.18668 -0.18582 0.17488 D31 A31 R11 R12 A30 1 -0.17299 0.13390 0.11703 0.11700 0.09759 RFO step: Lambda0=6.058181698D-03 Lambda=-2.10605470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.04552056 RMS(Int)= 0.00191077 Iteration 2 RMS(Cart)= 0.00193101 RMS(Int)= 0.00133236 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00133235 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00003 0.00000 0.00113 0.00113 2.05812 R2 2.57235 0.00058 0.00000 -0.01023 -0.01020 2.56215 R3 2.72470 -0.00023 0.00000 0.01874 0.01872 2.74341 R4 2.05950 -0.00003 0.00000 -0.00014 -0.00014 2.05937 R5 2.72703 -0.00191 0.00000 0.01167 0.01172 2.73875 R6 2.05947 -0.00003 0.00000 -0.00012 -0.00012 2.05935 R7 2.57248 0.00059 0.00000 -0.01027 -0.01025 2.56223 R8 2.05695 0.00003 0.00000 0.00115 0.00115 2.05809 R9 2.72429 -0.00019 0.00000 0.01888 0.01886 2.74315 R10 2.76049 0.01218 0.00000 -0.00260 -0.00135 2.75914 R11 2.56884 0.03786 0.00000 0.02254 0.02314 2.59198 R12 2.56815 0.03753 0.00000 0.02220 0.02275 2.59090 R13 2.05833 0.00024 0.00000 -0.00671 -0.00671 2.05162 R14 2.06359 -0.00026 0.00000 -0.01462 -0.01462 2.04897 R15 4.32336 -0.00672 0.00000 0.12402 0.12325 4.44661 R16 2.06446 -0.00029 0.00000 -0.01519 -0.01519 2.04927 R17 2.05906 0.00026 0.00000 -0.00709 -0.00709 2.05196 R18 4.30773 -0.00680 0.00000 0.12517 0.12446 4.43219 R19 2.69333 -0.00020 0.00000 0.00060 0.00060 2.69393 R20 2.69452 -0.00017 0.00000 -0.00140 -0.00140 2.69312 A1 2.12665 -0.00111 0.00000 0.00059 0.00058 2.12723 A2 2.06203 -0.00118 0.00000 -0.01118 -0.01118 2.05086 A3 2.09431 0.00228 0.00000 0.01061 0.01062 2.10493 A4 2.11435 -0.00011 0.00000 0.00620 0.00616 2.12051 A5 2.11456 0.00023 0.00000 -0.00397 -0.00387 2.11068 A6 2.05427 -0.00012 0.00000 -0.00224 -0.00228 2.05199 A7 2.05430 -0.00013 0.00000 -0.00226 -0.00230 2.05200 A8 2.11443 0.00025 0.00000 -0.00391 -0.00383 2.11060 A9 2.11445 -0.00013 0.00000 0.00617 0.00613 2.12058 A10 2.12668 -0.00113 0.00000 0.00054 0.00054 2.12722 A11 2.09418 0.00233 0.00000 0.01072 0.01073 2.10490 A12 2.06214 -0.00120 0.00000 -0.01125 -0.01125 2.05089 A13 2.07437 -0.00264 0.00000 -0.00682 -0.00691 2.06746 A14 2.23978 -0.00899 0.00000 -0.06319 -0.06345 2.17633 A15 1.95303 0.01120 0.00000 0.06973 0.07023 2.02326 A16 2.07375 -0.00248 0.00000 -0.00652 -0.00661 2.06715 A17 2.23967 -0.00914 0.00000 -0.06241 -0.06257 2.17710 A18 1.95652 0.01116 0.00000 0.06764 0.06799 2.02450 A19 2.18155 -0.00267 0.00000 -0.01813 -0.02548 2.15607 A20 2.10147 0.00672 0.00000 0.02797 0.02777 2.12924 A21 1.68754 -0.01884 0.00000 -0.07296 -0.07355 1.61399 A22 1.88230 -0.00059 0.00000 0.05157 0.05110 1.93340 A23 1.59731 0.00171 0.00000 -0.07495 -0.07618 1.52114 A24 1.88988 0.01209 0.00000 0.02963 0.02915 1.91902 A25 2.09925 0.00690 0.00000 0.02882 0.02853 2.12778 A26 2.18011 -0.00264 0.00000 -0.01738 -0.02497 2.15514 A27 1.69974 -0.01934 0.00000 -0.07712 -0.07755 1.62219 A28 1.87972 -0.00063 0.00000 0.05292 0.05241 1.93213 A29 1.89061 0.01214 0.00000 0.02981 0.02929 1.91989 A30 1.59513 0.00204 0.00000 -0.07300 -0.07436 1.52077 A31 1.14757 0.02787 0.00000 0.05681 0.05644 1.20400 A32 1.99101 -0.00935 0.00000 -0.02780 -0.02784 1.96317 A33 1.93214 -0.00222 0.00000 -0.01016 -0.00943 1.92271 A34 1.99057 -0.00932 0.00000 -0.02794 -0.02797 1.96260 A35 1.93071 -0.00230 0.00000 -0.00973 -0.00898 1.92173 A36 2.20104 0.00521 0.00000 0.02818 0.02761 2.22864 D1 -0.00441 -0.00021 0.00000 0.00017 0.00028 -0.00413 D2 3.13332 -0.00064 0.00000 0.00058 0.00091 3.13423 D3 3.11577 -0.00013 0.00000 0.00139 0.00146 3.11723 D4 -0.02968 -0.00056 0.00000 0.00180 0.00209 -0.02759 D5 -3.13044 0.00058 0.00000 -0.00023 -0.00051 -3.13096 D6 -0.17781 -0.00141 0.00000 -0.00172 -0.00098 -0.17879 D7 0.03177 0.00051 0.00000 -0.00153 -0.00177 0.03000 D8 2.98440 -0.00148 0.00000 -0.00303 -0.00223 2.98217 D9 -3.13980 0.00039 0.00000 -0.00047 -0.00066 -3.14046 D10 -0.00214 0.00002 0.00000 0.00034 0.00031 -0.00184 D11 -0.00194 -0.00003 0.00000 -0.00006 -0.00004 -0.00198 D12 3.13572 -0.00040 0.00000 0.00075 0.00093 3.13665 D13 -3.13221 0.00050 0.00000 -0.00176 -0.00198 -3.13419 D14 0.03099 0.00051 0.00000 -0.00271 -0.00298 0.02801 D15 0.00532 0.00012 0.00000 -0.00094 -0.00100 0.00432 D16 -3.11467 0.00013 0.00000 -0.00189 -0.00200 -3.11667 D17 -0.02749 -0.00045 0.00000 0.00295 0.00326 -0.02424 D18 -2.96110 0.00097 0.00000 -0.00387 -0.00438 -2.96548 D19 3.13491 -0.00043 0.00000 0.00190 0.00217 3.13708 D20 0.20130 0.00099 0.00000 -0.00491 -0.00547 0.19584 D21 -0.00353 -0.00003 0.00000 -0.00080 -0.00084 -0.00437 D22 -2.98539 0.00354 0.00000 0.01283 0.01244 -2.97295 D23 2.96259 -0.00328 0.00000 -0.00890 -0.00832 2.95427 D24 -0.01928 0.00029 0.00000 0.00473 0.00496 -0.01432 D25 0.04997 0.00322 0.00000 0.02324 0.02320 0.07318 D26 -2.51220 -0.00456 0.00000 -0.13215 -0.13160 -2.64381 D27 2.07949 0.00738 0.00000 0.01742 0.01511 2.09459 D28 -2.89544 0.00574 0.00000 0.02314 0.02282 -2.87262 D29 0.82557 -0.00204 0.00000 -0.13225 -0.13199 0.69358 D30 -0.86593 0.00990 0.00000 0.01732 0.01472 -0.85121 D31 2.52163 0.00459 0.00000 0.13166 0.13111 2.65274 D32 -0.05495 -0.00305 0.00000 -0.02068 -0.02067 -0.07563 D33 -2.07582 -0.00736 0.00000 -0.01705 -0.01480 -2.09062 D34 -0.79854 0.00164 0.00000 0.12464 0.12442 -0.67412 D35 2.90806 -0.00599 0.00000 -0.02770 -0.02736 2.88070 D36 0.88720 -0.01031 0.00000 -0.02407 -0.02149 0.86571 D37 -1.01543 0.00624 0.00000 0.04293 0.04206 -0.97337 D38 0.84784 0.00794 0.00000 0.03906 0.03727 0.88510 D39 -2.83137 0.00030 0.00000 0.03445 0.03324 -2.79813 D40 1.17499 0.00162 0.00000 0.00386 0.00657 1.18157 D41 3.03826 0.00332 0.00000 -0.00001 0.00178 3.04004 D42 -0.64095 -0.00432 0.00000 -0.00462 -0.00224 -0.64320 D43 3.08385 0.00335 0.00000 0.03601 0.03655 3.12040 D44 -1.33607 0.00505 0.00000 0.03214 0.03176 -1.30431 D45 1.26791 -0.00259 0.00000 0.02753 0.02773 1.29564 D46 1.01060 -0.00633 0.00000 -0.04234 -0.04145 0.96915 D47 -0.85331 -0.00796 0.00000 -0.03865 -0.03681 -0.89012 D48 2.82869 -0.00035 0.00000 -0.03464 -0.03339 2.79530 D49 -3.08488 -0.00342 0.00000 -0.03659 -0.03713 -3.12201 D50 1.33439 -0.00504 0.00000 -0.03289 -0.03249 1.30190 D51 -1.26679 0.00256 0.00000 -0.02889 -0.02908 -1.29587 D52 -1.17944 -0.00165 0.00000 -0.00237 -0.00516 -1.18460 D53 -3.04335 -0.00327 0.00000 0.00133 -0.00052 -3.04387 D54 0.63865 0.00433 0.00000 0.00533 0.00290 0.64155 Item Value Threshold Converged? Maximum Force 0.037861 0.000450 NO RMS Force 0.007684 0.000300 NO Maximum Displacement 0.172583 0.001800 NO RMS Displacement 0.046107 0.001200 NO Predicted change in Energy=-8.497977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797408 1.422272 0.066498 2 1 0 -1.774137 2.511077 0.077315 3 6 0 -2.833225 0.733468 -0.472865 4 1 0 -3.688130 1.244593 -0.915004 5 6 0 -2.838714 -0.715761 -0.484292 6 1 0 -3.698304 -1.213382 -0.932682 7 6 0 -1.807111 -1.420719 0.042223 8 1 0 -1.791998 -2.509692 0.035832 9 6 0 -0.686007 -0.738280 0.662365 10 6 0 -0.682254 0.721714 0.677425 11 6 0 0.484147 1.315469 1.085749 12 1 0 1.101312 0.932926 1.892872 13 1 0 0.684289 2.367145 0.913826 14 6 0 0.484142 -1.344887 1.041985 15 1 0 0.679161 -2.392095 0.838744 16 1 0 1.104865 -0.990414 1.859375 17 16 0 1.782556 0.002179 -0.372407 18 8 0 1.288758 0.021948 -1.709572 19 8 0 3.142287 -0.007410 0.054273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089108 0.000000 3 C 1.355832 2.141088 0.000000 4 H 2.137696 2.500409 1.089769 0.000000 5 C 2.441080 3.444011 1.449285 2.179452 0.000000 6 H 3.399770 4.312089 2.179454 2.458060 1.089760 7 C 2.843111 3.932091 2.441055 3.399766 1.355872 8 H 3.932087 5.020972 3.443982 4.312083 2.141105 9 C 2.501651 3.476296 2.839954 3.928438 2.439154 10 C 1.451752 2.180404 2.439259 3.441587 2.840112 11 C 2.501154 2.747046 3.711194 4.627735 4.199086 12 H 3.460878 3.749002 4.595332 5.560581 4.888034 13 H 2.787395 2.600832 4.118825 4.870605 4.885754 14 C 3.716748 4.571529 4.197530 5.286120 3.710349 15 H 4.612933 5.535300 4.881221 5.947635 4.115332 16 H 4.178355 4.870814 4.890774 5.972038 4.595652 17 S 3.876267 4.375715 4.674432 5.636170 4.678043 18 O 3.826193 4.332443 4.361933 5.186099 4.368244 19 O 5.142443 5.523996 6.044296 7.011533 6.046832 6 7 8 9 10 6 H 0.000000 7 C 2.137765 0.000000 8 H 2.500488 1.089097 0.000000 9 C 3.441486 1.451610 2.180289 0.000000 10 C 3.928562 2.501760 3.476371 1.460077 0.000000 11 C 5.287915 3.718270 4.573294 2.401333 1.371045 12 H 5.968811 4.174143 4.865333 2.738903 2.168647 13 H 5.952889 4.616782 5.539532 3.403617 2.151922 14 C 4.627035 2.501023 2.747713 1.371617 2.400880 15 H 4.867187 2.785599 2.600985 2.151720 3.402246 16 H 5.560191 3.459307 3.745041 2.168785 2.742659 17 S 5.641926 3.883589 4.387892 2.777199 2.774016 18 O 5.196190 3.838552 4.352781 3.178637 3.173691 19 O 7.015849 5.147245 5.532533 3.944589 3.942975 11 12 13 14 15 11 C 0.000000 12 H 1.085670 0.000000 13 H 1.084268 1.785895 0.000000 14 C 2.660716 2.508653 3.719633 0.000000 15 H 3.720897 3.513569 4.759835 1.084428 0.000000 16 H 2.510156 1.923635 3.513424 1.085852 1.785392 17 S 2.353044 2.542021 2.907516 2.345414 2.901192 18 O 3.183460 3.720567 3.570371 3.175958 3.562742 19 O 3.143193 2.903490 3.524073 3.135308 3.516975 16 17 18 19 16 H 0.000000 17 S 2.534828 0.000000 18 O 3.714307 1.425566 0.000000 19 O 2.894094 1.425137 2.558823 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 -1.781916 -1.421619 -0.057941 2 1 0 -1.759724 -2.510498 -0.060135 3 6 0 -2.818788 -0.727567 0.472597 4 1 0 -3.675658 -1.234351 0.915927 5 6 0 -2.822830 0.721712 0.472629 6 1 0 -3.683374 1.223696 0.914276 7 6 0 -1.788789 1.421484 -0.056017 8 1 0 -1.772583 2.510458 -0.058124 9 6 0 -0.666361 0.733078 -0.667101 10 6 0 -0.664052 -0.726993 -0.670687 11 6 0 0.503070 -1.325099 -1.070509 12 1 0 1.123265 -0.949523 -1.878580 13 1 0 0.701573 -2.375592 -0.889680 14 6 0 0.505645 1.335517 -1.047630 15 1 0 0.701068 2.384094 -0.851977 16 1 0 1.128676 0.974016 -1.860171 17 16 0 1.798043 -0.001695 0.381544 18 8 0 1.299852 -0.010469 1.717197 19 8 0 3.159172 0.003187 -0.040734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0194172 0.7056676 0.6678653 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6990968824 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002181 0.003211 0.000220 Ang= 0.45 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) = 0.714940939952E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0002 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 0.001868364 0.000185824 0.000984836 2 1 -0.000030529 0.000012607 -0.000075625 3 6 -0.001218271 -0.001704726 -0.000577685 4 1 0.000086594 -0.000009076 -0.000071282 5 6 -0.001230760 0.001722388 -0.000504296 6 1 0.000092853 0.000008794 -0.000084661 7 6 0.001829535 -0.000190575 0.000966149 8 1 -0.000015486 -0.000013192 -0.000109640 9 6 -0.004204170 0.006018985 -0.001770659 10 6 -0.004836722 -0.005931462 -0.000663623 11 6 0.006430807 0.016719169 -0.002204018 12 1 0.001670956 -0.000799087 -0.000564377 13 1 -0.001367110 0.000400480 -0.000434013 14 6 0.006119943 -0.016812402 -0.001980711 15 1 -0.001371383 -0.000394811 -0.000448291 16 1 0.001719514 0.000873604 -0.000559583 17 16 -0.005852558 -0.000091117 0.007492141 18 8 0.000830623 0.000007854 0.000173583 19 8 -0.000522199 -0.000003258 0.000431755 ------------------------------------------------------------------- Cartesian Forces: Max 0.016812402 RMS 0.003946932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010130092 RMS 0.002516873 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06765 0.00532 0.00686 0.00950 0.00972 Eigenvalues --- 0.01230 0.01338 0.01657 0.01929 0.02170 Eigenvalues --- 0.02272 0.02432 0.02586 0.02669 0.02816 Eigenvalues --- 0.03078 0.04197 0.04608 0.04677 0.05407 Eigenvalues --- 0.06090 0.06739 0.07765 0.07920 0.10011 Eigenvalues --- 0.10653 0.10864 0.11029 0.12693 0.14629 Eigenvalues --- 0.14992 0.16201 0.17647 0.25071 0.25250 Eigenvalues --- 0.26293 0.26397 0.27073 0.27193 0.27710 Eigenvalues --- 0.28064 0.31702 0.38225 0.43899 0.45795 Eigenvalues --- 0.49442 0.52084 0.58713 0.61786 0.66700 Eigenvalues --- 0.73853 Eigenvectors required to have negative eigenvalues: R15 R18 D29 D34 D26 1 -0.60034 -0.59428 0.17895 -0.17892 0.16430 D31 A31 R11 R12 R10 1 -0.16238 0.13436 0.11387 0.11340 -0.11027 RFO step: Lambda0=3.457933724D-04 Lambda=-4.29391187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03163998 RMS(Int)= 0.00068982 Iteration 2 RMS(Cart)= 0.00074580 RMS(Int)= 0.00039614 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00039614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00001 0.00000 0.00068 0.00068 2.05880 R2 2.56215 0.00114 0.00000 0.00143 0.00147 2.56362 R3 2.74341 -0.00060 0.00000 0.00355 0.00352 2.74693 R4 2.05937 -0.00004 0.00000 -0.00039 -0.00039 2.05898 R5 2.73875 -0.00165 0.00000 -0.00314 -0.00307 2.73568 R6 2.05935 -0.00004 0.00000 -0.00035 -0.00035 2.05900 R7 2.56223 0.00115 0.00000 0.00133 0.00136 2.56359 R8 2.05809 0.00001 0.00000 0.00068 0.00068 2.05877 R9 2.74315 -0.00057 0.00000 0.00396 0.00393 2.74708 R10 2.75914 0.00594 0.00000 -0.00183 -0.00157 2.75758 R11 2.59198 0.00870 0.00000 0.00844 0.00862 2.60060 R12 2.59090 0.00868 0.00000 0.00916 0.00930 2.60020 R13 2.05162 0.00081 0.00000 0.00207 0.00207 2.05369 R14 2.04897 0.00020 0.00000 -0.00337 -0.00337 2.04560 R15 4.44661 -0.00147 0.00000 0.02246 0.02220 4.46881 R16 2.04927 0.00022 0.00000 -0.00405 -0.00405 2.04523 R17 2.05196 0.00085 0.00000 0.00134 0.00134 2.05331 R18 4.43219 -0.00140 0.00000 0.03731 0.03719 4.46938 R19 2.69393 -0.00045 0.00000 -0.00160 -0.00160 2.69233 R20 2.69312 -0.00037 0.00000 -0.00061 -0.00061 2.69251 A1 2.12723 -0.00059 0.00000 -0.00443 -0.00440 2.12283 A2 2.05086 -0.00047 0.00000 -0.00292 -0.00289 2.04797 A3 2.10493 0.00106 0.00000 0.00741 0.00735 2.11228 A4 2.12051 -0.00005 0.00000 0.00069 0.00067 2.12118 A5 2.11068 0.00007 0.00000 -0.00353 -0.00349 2.10719 A6 2.05199 -0.00002 0.00000 0.00284 0.00282 2.05480 A7 2.05200 -0.00003 0.00000 0.00279 0.00277 2.05477 A8 2.11060 0.00008 0.00000 -0.00341 -0.00337 2.10723 A9 2.12058 -0.00005 0.00000 0.00062 0.00060 2.12118 A10 2.12722 -0.00061 0.00000 -0.00438 -0.00436 2.12286 A11 2.10490 0.00108 0.00000 0.00748 0.00742 2.11232 A12 2.05089 -0.00047 0.00000 -0.00302 -0.00300 2.04789 A13 2.06746 -0.00118 0.00000 -0.00412 -0.00410 2.06335 A14 2.17633 -0.00363 0.00000 -0.03705 -0.03691 2.13942 A15 2.02326 0.00469 0.00000 0.04238 0.04224 2.06551 A16 2.06715 -0.00111 0.00000 -0.00364 -0.00363 2.06351 A17 2.17710 -0.00374 0.00000 -0.03687 -0.03664 2.14047 A18 2.02450 0.00470 0.00000 0.04041 0.04020 2.06471 A19 2.15607 -0.00145 0.00000 -0.01135 -0.01323 2.14285 A20 2.12924 0.00233 0.00000 -0.00008 0.00027 2.12951 A21 1.61399 -0.00695 0.00000 -0.02722 -0.02767 1.58632 A22 1.93340 0.00000 0.00000 0.02867 0.02907 1.96247 A23 1.52114 -0.00003 0.00000 -0.05437 -0.05450 1.46664 A24 1.91902 0.00496 0.00000 0.03548 0.03538 1.95440 A25 2.12778 0.00236 0.00000 0.00088 0.00121 2.12899 A26 2.15514 -0.00140 0.00000 -0.01079 -0.01307 2.14207 A27 1.62219 -0.00711 0.00000 -0.03417 -0.03444 1.58775 A28 1.93213 -0.00001 0.00000 0.03100 0.03132 1.96345 A29 1.91989 0.00494 0.00000 0.03491 0.03463 1.95453 A30 1.52077 0.00008 0.00000 -0.05487 -0.05504 1.46573 A31 1.20400 0.01013 0.00000 0.04504 0.04469 1.24869 A32 1.96317 -0.00356 0.00000 -0.00472 -0.00488 1.95829 A33 1.92271 -0.00053 0.00000 -0.01855 -0.01810 1.90461 A34 1.96260 -0.00358 0.00000 -0.00448 -0.00460 1.95800 A35 1.92173 -0.00052 0.00000 -0.01726 -0.01678 1.90495 A36 2.22864 0.00176 0.00000 0.01307 0.01275 2.24139 D1 -0.00413 -0.00003 0.00000 0.00144 0.00147 -0.00266 D2 3.13423 -0.00018 0.00000 -0.00056 -0.00049 3.13374 D3 3.11723 0.00007 0.00000 0.00556 0.00555 3.12279 D4 -0.02759 -0.00007 0.00000 0.00357 0.00360 -0.02399 D5 -3.13096 0.00016 0.00000 -0.00067 -0.00070 -3.13165 D6 -0.17879 -0.00028 0.00000 0.00317 0.00331 -0.17548 D7 0.03000 0.00006 0.00000 -0.00459 -0.00459 0.02541 D8 2.98217 -0.00038 0.00000 -0.00076 -0.00059 2.98158 D9 -3.14046 0.00014 0.00000 0.00274 0.00272 -3.13775 D10 -0.00184 0.00000 0.00000 0.00086 0.00083 -0.00101 D11 -0.00198 -0.00001 0.00000 0.00082 0.00083 -0.00115 D12 3.13665 -0.00014 0.00000 -0.00107 -0.00106 3.13559 D13 -3.13419 0.00013 0.00000 0.00018 0.00020 -3.13399 D14 0.02801 0.00005 0.00000 -0.00408 -0.00410 0.02391 D15 0.00432 0.00000 0.00000 -0.00177 -0.00176 0.00256 D16 -3.11667 -0.00008 0.00000 -0.00604 -0.00606 -3.12273 D17 -0.02424 -0.00003 0.00000 0.00287 0.00292 -0.02132 D18 -2.96548 0.00015 0.00000 -0.00958 -0.00952 -2.97500 D19 3.13708 -0.00010 0.00000 -0.00119 -0.00118 3.13590 D20 0.19584 0.00007 0.00000 -0.01364 -0.01362 0.18222 D21 -0.00437 -0.00001 0.00000 0.00143 0.00138 -0.00299 D22 -2.97295 0.00124 0.00000 0.00585 0.00561 -2.96734 D23 2.95427 -0.00106 0.00000 0.00422 0.00451 2.95878 D24 -0.01432 0.00020 0.00000 0.00864 0.00875 -0.00557 D25 0.07318 0.00089 0.00000 0.01148 0.01133 0.08451 D26 -2.64381 -0.00193 0.00000 -0.05845 -0.05827 -2.70207 D27 2.09459 0.00272 0.00000 0.03029 0.02976 2.12435 D28 -2.87262 0.00164 0.00000 0.00385 0.00367 -2.86895 D29 0.69358 -0.00118 0.00000 -0.06608 -0.06593 0.62765 D30 -0.85121 0.00347 0.00000 0.02266 0.02209 -0.82911 D31 2.65274 0.00192 0.00000 0.05392 0.05375 2.70649 D32 -0.07563 -0.00080 0.00000 -0.00543 -0.00536 -0.08098 D33 -2.09062 -0.00275 0.00000 -0.02959 -0.02920 -2.11982 D34 -0.67412 0.00095 0.00000 0.05361 0.05347 -0.62064 D35 2.88070 -0.00178 0.00000 -0.00574 -0.00563 2.87507 D36 0.86571 -0.00372 0.00000 -0.02991 -0.02947 0.83623 D37 -0.97337 0.00282 0.00000 0.04102 0.04066 -0.93271 D38 0.88510 0.00304 0.00000 0.05165 0.05113 0.93623 D39 -2.79813 0.00041 0.00000 0.04194 0.04172 -2.75641 D40 1.18157 0.00159 0.00000 0.02947 0.03022 1.21179 D41 3.04004 0.00180 0.00000 0.04010 0.04069 3.08073 D42 -0.64320 -0.00082 0.00000 0.03039 0.03129 -0.61191 D43 3.12040 0.00201 0.00000 0.04303 0.04303 -3.11975 D44 -1.30431 0.00222 0.00000 0.05366 0.05350 -1.25081 D45 1.29564 -0.00041 0.00000 0.04395 0.04409 1.33973 D46 0.96915 -0.00278 0.00000 -0.03905 -0.03860 0.93056 D47 -0.89012 -0.00300 0.00000 -0.04929 -0.04866 -0.93877 D48 2.79530 -0.00039 0.00000 -0.04185 -0.04150 2.75380 D49 -3.12201 -0.00200 0.00000 -0.04332 -0.04339 3.11779 D50 1.30190 -0.00223 0.00000 -0.05357 -0.05344 1.24846 D51 -1.29587 0.00039 0.00000 -0.04613 -0.04629 -1.34215 D52 -1.18460 -0.00156 0.00000 -0.02756 -0.02845 -1.21304 D53 -3.04387 -0.00179 0.00000 -0.03780 -0.03850 -3.08237 D54 0.64155 0.00083 0.00000 -0.03036 -0.03135 0.61020 Item Value Threshold Converged? Maximum Force 0.010130 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.102303 0.001800 NO RMS Displacement 0.031579 0.001200 NO Predicted change in Energy=-2.127088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792921 1.417831 0.075250 2 1 0 -1.771252 2.507018 0.087256 3 6 0 -2.830796 0.732837 -0.466953 4 1 0 -3.683802 1.246678 -0.909102 5 6 0 -2.835019 -0.714745 -0.481097 6 1 0 -3.691522 -1.214842 -0.932186 7 6 0 -1.800683 -1.416271 0.046494 8 1 0 -1.785480 -2.505583 0.037392 9 6 0 -0.674228 -0.738107 0.666499 10 6 0 -0.671256 0.721043 0.682993 11 6 0 0.478491 1.366607 1.076195 12 1 0 1.133546 0.980884 1.852839 13 1 0 0.638640 2.420176 0.886151 14 6 0 0.474673 -1.398069 1.038435 15 1 0 0.630460 -2.446232 0.818369 16 1 0 1.131930 -1.036075 1.824306 17 16 0 1.777426 0.001995 -0.353084 18 8 0 1.300227 0.020716 -1.695379 19 8 0 3.125795 -0.005713 0.107278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089468 0.000000 3 C 1.356608 2.139508 0.000000 4 H 2.138614 2.497805 1.089563 0.000000 5 C 2.437904 3.440114 1.447658 2.179633 0.000000 6 H 3.398614 4.310329 2.179621 2.461640 1.089575 7 C 2.834259 3.923611 2.437914 3.398617 1.356592 8 H 3.923604 5.012869 3.440118 4.310329 2.139500 9 C 2.499824 3.474164 2.845904 3.934390 2.446741 10 C 1.453615 2.180504 2.446655 3.447678 2.845780 11 C 2.482705 2.709221 3.705988 4.613075 4.211476 12 H 3.451804 3.726153 4.599887 5.559299 4.906315 13 H 2.752226 2.540346 4.088397 4.825301 4.874773 14 C 3.741524 4.604196 4.211066 5.299103 3.705397 15 H 4.621254 5.553146 4.872250 5.935873 4.086099 16 H 4.199477 4.898909 4.907353 5.989470 4.599437 17 S 3.864640 4.366023 4.667205 5.628801 4.669556 18 O 3.828136 4.335144 4.368238 5.192472 4.372144 19 O 5.120672 5.504116 6.029608 6.998009 6.031602 6 7 8 9 10 6 H 0.000000 7 C 2.138611 0.000000 8 H 2.497816 1.089456 0.000000 9 C 3.447772 1.453690 2.180511 0.000000 10 C 3.934267 2.499769 3.474106 1.459246 0.000000 11 C 5.299667 3.741567 4.604186 2.434426 1.375965 12 H 5.988226 4.197491 4.896122 2.762314 2.166418 13 H 5.938856 4.623164 5.555164 3.427334 2.155030 14 C 4.612385 2.482242 2.708684 1.376176 2.435185 15 H 4.822892 2.750830 2.539728 2.154754 3.427014 16 H 5.558407 3.450418 3.723412 2.165989 2.764334 17 S 5.632534 3.869626 4.374325 2.756430 2.754366 18 O 5.198714 3.835974 4.348134 3.170607 3.167626 19 O 7.001306 5.124798 5.511339 3.910154 3.908609 11 12 13 14 15 11 C 0.000000 12 H 1.086764 0.000000 13 H 1.082484 1.803047 0.000000 14 C 2.764936 2.599381 3.824797 0.000000 15 H 3.824566 3.615017 4.866887 1.082287 0.000000 16 H 2.599910 2.017161 3.615127 1.086563 1.803309 17 S 2.364791 2.497779 2.946207 2.365094 2.946463 18 O 3.188776 3.679614 3.586001 3.188766 3.585156 19 O 3.135329 2.826556 3.560551 3.135946 3.562089 16 17 18 19 16 H 0.000000 17 S 2.497055 0.000000 18 O 3.678765 1.424719 0.000000 19 O 2.825833 1.424813 2.565729 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 -1.777057 -1.417551 -0.065509 2 1 0 -1.756308 -2.506818 -0.068255 3 6 0 -2.818832 -0.727160 0.462176 4 1 0 -3.676022 -1.236557 0.901366 5 6 0 -2.821819 0.720493 0.464221 6 1 0 -3.681632 1.225076 0.903872 7 6 0 -1.782409 1.416698 -0.060436 8 1 0 -1.766264 2.506035 -0.060283 9 6 0 -0.651394 0.732412 -0.665226 10 6 0 -0.649649 -0.726827 -0.669534 11 6 0 0.502773 -1.376643 -1.047612 12 1 0 1.164724 -0.997978 -1.821879 13 1 0 0.660325 -2.428729 -0.847449 14 6 0 0.501224 1.388254 -1.032925 15 1 0 0.656129 2.438081 -0.820291 16 1 0 1.164755 1.019149 -1.810169 17 16 0 1.790869 -0.001282 0.381173 18 8 0 1.302336 -0.008394 1.719497 19 8 0 3.143085 0.001419 -0.067824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022774 0.7106106 0.6675812 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5607167730 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 0.000424 -0.000042 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468704317370E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086627 -0.000351633 -0.000362070 2 1 -0.000064266 0.000005321 -0.000039021 3 6 0.000537170 0.000584753 0.000299052 4 1 0.000021166 0.000014983 -0.000009945 5 6 0.000492867 -0.000593624 0.000303228 6 1 0.000025146 -0.000012585 -0.000010709 7 6 -0.001057605 0.000397741 -0.000404399 8 1 -0.000059114 -0.000007395 -0.000062878 9 6 0.001172458 -0.000884273 0.000573664 10 6 0.001126005 0.000671224 0.001078440 11 6 -0.000551527 0.001970520 -0.001725437 12 1 0.000875334 0.001513002 0.000163802 13 1 -0.000659553 0.000094501 0.000132495 14 6 -0.000768494 -0.001631927 -0.001652107 15 1 -0.000653310 -0.000202497 0.000202583 16 1 0.001011121 -0.001512086 0.000135954 17 16 -0.000926577 -0.000059628 0.001344909 18 8 0.000725206 0.000009103 -0.000364516 19 8 -0.000159401 -0.000005501 0.000396957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970520 RMS 0.000768971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802609 RMS 0.000682072 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06782 0.00531 0.00686 0.00928 0.00969 Eigenvalues --- 0.01031 0.01229 0.01573 0.01926 0.02165 Eigenvalues --- 0.02261 0.02410 0.02578 0.02601 0.02815 Eigenvalues --- 0.03083 0.04169 0.04596 0.04989 0.05390 Eigenvalues --- 0.06061 0.06713 0.07667 0.07806 0.10010 Eigenvalues --- 0.10653 0.10863 0.11029 0.12657 0.14572 Eigenvalues --- 0.14991 0.16176 0.16991 0.25068 0.25247 Eigenvalues --- 0.26268 0.26397 0.27061 0.27192 0.27698 Eigenvalues --- 0.28064 0.31615 0.37618 0.43881 0.45776 Eigenvalues --- 0.49441 0.52082 0.58671 0.61691 0.66649 Eigenvalues --- 0.73676 Eigenvectors required to have negative eigenvalues: R15 R18 D29 D34 D26 1 -0.60000 -0.59182 0.17746 -0.17720 0.16213 D31 A31 R10 R11 R12 1 -0.16025 0.13385 -0.11768 0.11330 0.11242 RFO step: Lambda0=5.198472238D-06 Lambda=-9.17251975D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03461824 RMS(Int)= 0.00057402 Iteration 2 RMS(Cart)= 0.00066147 RMS(Int)= 0.00011553 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00000 0.00000 0.00051 0.00051 2.05930 R2 2.56362 -0.00081 0.00000 -0.00255 -0.00253 2.56108 R3 2.74693 0.00060 0.00000 0.00396 0.00394 2.75087 R4 2.05898 -0.00001 0.00000 -0.00005 -0.00005 2.05893 R5 2.73568 0.00007 0.00000 0.00060 0.00064 2.73632 R6 2.05900 -0.00001 0.00000 -0.00008 -0.00008 2.05892 R7 2.56359 -0.00079 0.00000 -0.00252 -0.00250 2.56109 R8 2.05877 0.00001 0.00000 0.00054 0.00054 2.05931 R9 2.74708 0.00060 0.00000 0.00394 0.00392 2.75100 R10 2.75758 0.00280 0.00000 -0.00395 -0.00407 2.75350 R11 2.60060 0.00021 0.00000 0.00059 0.00055 2.60115 R12 2.60020 0.00024 0.00000 0.00132 0.00128 2.60148 R13 2.05369 0.00011 0.00000 -0.00218 -0.00218 2.05150 R14 2.04560 -0.00003 0.00000 0.00243 0.00243 2.04803 R15 4.46881 0.00044 0.00000 -0.01049 -0.01046 4.45835 R16 2.04523 0.00006 0.00000 0.00298 0.00298 2.04821 R17 2.05331 0.00021 0.00000 -0.00160 -0.00160 2.05171 R18 4.46938 0.00042 0.00000 -0.00966 -0.00960 4.45978 R19 2.69233 0.00010 0.00000 -0.00080 -0.00080 2.69153 R20 2.69251 -0.00002 0.00000 0.00125 0.00125 2.69376 A1 2.12283 -0.00030 0.00000 -0.00182 -0.00179 2.12104 A2 2.04797 -0.00014 0.00000 -0.00177 -0.00174 2.04623 A3 2.11228 0.00044 0.00000 0.00360 0.00354 2.11581 A4 2.12118 -0.00013 0.00000 0.00122 0.00122 2.12239 A5 2.10719 0.00022 0.00000 -0.00168 -0.00167 2.10552 A6 2.05480 -0.00009 0.00000 0.00046 0.00045 2.05526 A7 2.05477 -0.00009 0.00000 0.00049 0.00048 2.05525 A8 2.10723 0.00021 0.00000 -0.00170 -0.00170 2.10553 A9 2.12118 -0.00013 0.00000 0.00121 0.00121 2.12239 A10 2.12286 -0.00030 0.00000 -0.00193 -0.00190 2.12096 A11 2.11232 0.00043 0.00000 0.00361 0.00356 2.11588 A12 2.04789 -0.00013 0.00000 -0.00167 -0.00165 2.04625 A13 2.06335 -0.00065 0.00000 -0.00193 -0.00189 2.06147 A14 2.13942 -0.00066 0.00000 -0.01200 -0.01175 2.12766 A15 2.06551 0.00129 0.00000 0.01490 0.01459 2.08009 A16 2.06351 -0.00065 0.00000 -0.00188 -0.00182 2.06169 A17 2.14047 -0.00077 0.00000 -0.01316 -0.01290 2.12757 A18 2.06471 0.00140 0.00000 0.01550 0.01518 2.07988 A19 2.14285 0.00004 0.00000 0.01882 0.01878 2.16162 A20 2.12951 0.00052 0.00000 -0.01535 -0.01537 2.11413 A21 1.58632 -0.00164 0.00000 0.00786 0.00755 1.59387 A22 1.96247 -0.00056 0.00000 -0.00511 -0.00499 1.95748 A23 1.46664 0.00033 0.00000 -0.01766 -0.01752 1.44912 A24 1.95440 0.00145 0.00000 0.01916 0.01948 1.97388 A25 2.12899 0.00048 0.00000 -0.01465 -0.01467 2.11433 A26 2.14207 0.00011 0.00000 0.01979 0.01973 2.16180 A27 1.58775 -0.00162 0.00000 0.00591 0.00568 1.59343 A28 1.96345 -0.00059 0.00000 -0.00633 -0.00620 1.95725 A29 1.95453 0.00144 0.00000 0.01991 0.02019 1.97472 A30 1.46573 0.00033 0.00000 -0.01752 -0.01740 1.44834 A31 1.24869 0.00239 0.00000 0.02159 0.02120 1.26989 A32 1.95829 -0.00094 0.00000 0.01521 0.01498 1.97328 A33 1.90461 0.00010 0.00000 -0.02276 -0.02258 1.88203 A34 1.95800 -0.00097 0.00000 0.01564 0.01544 1.97344 A35 1.90495 0.00013 0.00000 -0.02242 -0.02224 1.88271 A36 2.24139 0.00025 0.00000 0.00134 0.00136 2.24276 D1 -0.00266 0.00000 0.00000 0.00041 0.00040 -0.00227 D2 3.13374 -0.00003 0.00000 -0.00003 -0.00006 3.13368 D3 3.12279 0.00001 0.00000 0.00077 0.00076 3.12355 D4 -0.02399 -0.00002 0.00000 0.00034 0.00031 -0.02368 D5 -3.13165 0.00002 0.00000 -0.00204 -0.00200 -3.13366 D6 -0.17548 -0.00004 0.00000 0.00264 0.00256 -0.17292 D7 0.02541 0.00001 0.00000 -0.00239 -0.00235 0.02306 D8 2.98158 -0.00005 0.00000 0.00229 0.00221 2.98380 D9 -3.13775 0.00003 0.00000 0.00160 0.00163 -3.13612 D10 -0.00101 0.00000 0.00000 0.00108 0.00108 0.00007 D11 -0.00115 0.00000 0.00000 0.00119 0.00119 0.00004 D12 3.13559 -0.00003 0.00000 0.00067 0.00064 3.13623 D13 -3.13399 0.00003 0.00000 0.00023 0.00026 -3.13373 D14 0.02391 0.00002 0.00000 -0.00034 -0.00031 0.02360 D15 0.00256 0.00000 0.00000 -0.00032 -0.00031 0.00225 D16 -3.12273 -0.00001 0.00000 -0.00089 -0.00088 -3.12361 D17 -0.02132 -0.00001 0.00000 -0.00171 -0.00175 -0.02307 D18 -2.97500 -0.00001 0.00000 -0.00940 -0.00931 -2.98431 D19 3.13590 -0.00001 0.00000 -0.00226 -0.00229 3.13361 D20 0.18222 -0.00001 0.00000 -0.00994 -0.00985 0.17237 D21 -0.00299 0.00000 0.00000 0.00303 0.00302 0.00003 D22 -2.96734 0.00028 0.00000 0.00157 0.00156 -2.96578 D23 2.95878 -0.00020 0.00000 0.00752 0.00754 2.96632 D24 -0.00557 0.00007 0.00000 0.00606 0.00608 0.00051 D25 0.08451 -0.00007 0.00000 0.00493 0.00503 0.08954 D26 -2.70207 0.00005 0.00000 0.01044 0.01038 -2.69169 D27 2.12435 0.00071 0.00000 0.02861 0.02869 2.15304 D28 -2.86895 0.00013 0.00000 -0.00103 -0.00088 -2.86984 D29 0.62765 0.00025 0.00000 0.00447 0.00447 0.63212 D30 -0.82911 0.00091 0.00000 0.02264 0.02278 -0.80634 D31 2.70649 -0.00008 0.00000 -0.01594 -0.01587 2.69061 D32 -0.08098 0.00003 0.00000 -0.00906 -0.00917 -0.09015 D33 -2.11982 -0.00076 0.00000 -0.03298 -0.03304 -2.15286 D34 -0.62064 -0.00034 0.00000 -0.01302 -0.01302 -0.63366 D35 2.87507 -0.00023 0.00000 -0.00613 -0.00631 2.86876 D36 0.83623 -0.00102 0.00000 -0.03006 -0.03019 0.80605 D37 -0.93271 0.00103 0.00000 0.03396 0.03389 -0.89882 D38 0.93623 0.00095 0.00000 0.05481 0.05494 0.99117 D39 -2.75641 0.00027 0.00000 0.04669 0.04680 -2.70961 D40 1.21179 0.00125 0.00000 0.05287 0.05279 1.26458 D41 3.08073 0.00117 0.00000 0.07372 0.07384 -3.12861 D42 -0.61191 0.00048 0.00000 0.06560 0.06570 -0.54621 D43 -3.11975 0.00084 0.00000 0.04135 0.04116 -3.07859 D44 -1.25081 0.00076 0.00000 0.06221 0.06221 -1.18860 D45 1.33973 0.00008 0.00000 0.05408 0.05406 1.39379 D46 0.93056 -0.00096 0.00000 -0.03164 -0.03159 0.89897 D47 -0.93877 -0.00091 0.00000 -0.05191 -0.05204 -0.99081 D48 2.75380 -0.00023 0.00000 -0.04482 -0.04493 2.70887 D49 3.11779 -0.00080 0.00000 -0.03897 -0.03878 3.07901 D50 1.24846 -0.00075 0.00000 -0.05923 -0.05923 1.18922 D51 -1.34215 -0.00007 0.00000 -0.05214 -0.05212 -1.39427 D52 -1.21304 -0.00124 0.00000 -0.05172 -0.05166 -1.26471 D53 -3.08237 -0.00119 0.00000 -0.07199 -0.07212 3.12869 D54 0.61020 -0.00051 0.00000 -0.06490 -0.06501 0.54520 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.174190 0.001800 NO RMS Displacement 0.034590 0.001200 NO Predicted change in Energy=-4.849661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800936 1.415549 0.080746 2 1 0 -1.780583 2.505001 0.095065 3 6 0 -2.844995 0.733177 -0.449405 4 1 0 -3.703993 1.247423 -0.879248 5 6 0 -2.847561 -0.714711 -0.467100 6 1 0 -3.708336 -1.215242 -0.909381 7 6 0 -1.805991 -1.413548 0.046240 8 1 0 -1.789605 -2.503096 0.033919 9 6 0 -0.670010 -0.736875 0.655268 10 6 0 -0.667494 0.720107 0.672970 11 6 0 0.478039 1.384561 1.049003 12 1 0 1.153874 1.034284 1.823018 13 1 0 0.607621 2.440122 0.840309 14 6 0 0.472742 -1.414388 1.015488 15 1 0 0.598375 -2.465354 0.782147 16 1 0 1.150325 -1.084934 1.797233 17 16 0 1.799487 -0.000472 -0.329965 18 8 0 1.390293 0.016966 -1.694105 19 8 0 3.122977 -0.008423 0.199455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089736 0.000000 3 C 1.355268 2.137471 0.000000 4 H 2.138102 2.496056 1.089538 0.000000 5 C 2.435892 3.438171 1.447998 2.180209 0.000000 6 H 3.396997 4.308753 2.180200 2.462853 1.089531 7 C 2.829312 3.918935 2.435903 3.397015 1.355271 8 H 3.918941 5.008478 3.438155 4.308729 2.137431 9 C 2.498399 3.472313 2.848142 3.936652 2.449883 10 C 1.455699 2.181464 2.449777 3.450764 2.848009 11 C 2.476330 2.695692 3.702982 4.607206 4.214869 12 H 3.451344 3.709429 4.609286 5.562962 4.931035 13 H 2.725405 2.502622 4.061721 4.792643 4.858042 14 C 3.748587 4.613704 4.214894 5.302866 3.702976 15 H 4.616283 5.553013 4.858407 5.920754 4.062000 16 H 4.231865 4.937127 4.931073 6.013970 4.609486 17 S 3.890610 4.390324 4.703585 5.669854 4.703615 18 O 3.910253 4.409751 4.472125 5.303750 4.472169 19 O 5.127057 5.511180 6.048775 7.024833 6.049005 6 7 8 9 10 6 H 0.000000 7 C 2.138097 0.000000 8 H 2.495979 1.089741 0.000000 9 C 3.450853 1.455765 2.181537 0.000000 10 C 3.936513 2.498289 3.472255 1.457092 0.000000 11 C 5.302827 3.748564 4.613727 2.444081 1.376643 12 H 6.013939 4.231976 4.937408 2.797713 2.176855 13 H 5.920354 4.615933 5.552689 3.429270 2.147643 14 C 4.607190 2.476301 2.695733 1.376469 2.444080 15 H 4.792892 2.725588 2.502743 2.147683 3.429506 16 H 5.563212 3.451632 3.709939 2.176890 2.797607 17 S 5.669877 3.890730 4.390571 2.758874 2.758824 18 O 5.303786 3.910422 4.410049 3.214448 3.214333 19 O 7.025153 5.127628 5.512192 3.889108 3.888785 11 12 13 14 15 11 C 0.000000 12 H 1.085609 0.000000 13 H 1.083768 1.800136 0.000000 14 C 2.799155 2.666841 3.860846 0.000000 15 H 3.861028 3.693164 4.905830 1.083864 0.000000 16 H 2.666499 2.119378 3.692729 1.085718 1.800169 17 S 2.359257 2.474445 2.957462 2.360012 2.958903 18 O 3.197993 3.668922 3.592702 3.198839 3.594561 19 O 3.107706 2.756913 3.568345 3.109082 3.570666 16 17 18 19 16 H 0.000000 17 S 2.474356 0.000000 18 O 3.668952 1.424296 0.000000 19 O 2.757377 1.425474 2.566790 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 -1.794815 -1.414771 -0.061753 2 1 0 -1.776230 -2.504348 -0.062963 3 6 0 -2.843533 -0.724461 0.448554 4 1 0 -3.708197 -1.232176 0.874788 5 6 0 -2.843736 0.723537 0.449102 6 1 0 -3.708521 1.230677 0.875756 7 6 0 -1.795251 1.414541 -0.060753 8 1 0 -1.777077 2.504130 -0.061130 9 6 0 -0.653724 0.728846 -0.648963 10 6 0 -0.653587 -0.728246 -0.649411 11 6 0 0.494905 -1.398979 -1.004695 12 1 0 1.179979 -1.058998 -1.775171 13 1 0 0.620277 -2.452206 -0.782097 14 6 0 0.494185 1.400176 -1.004332 15 1 0 0.619058 2.453624 -0.782038 16 1 0 1.179891 1.060379 -1.774481 17 16 0 1.803285 0.000120 0.372533 18 8 0 1.378819 -0.000494 1.732110 19 8 0 3.132630 -0.000363 -0.142071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112564 0.7045728 0.6589836 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1080572396 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001858 -0.002884 0.000246 Ang= 0.39 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) = 0.409710460576E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312236 0.000168556 0.000100406 2 1 -0.000026761 -0.000002568 -0.000001166 3 6 -0.000282627 -0.000377424 -0.000157167 4 1 -0.000013128 0.000007004 0.000033073 5 6 -0.000267031 0.000381876 -0.000136877 6 1 -0.000014952 -0.000009625 0.000031620 7 6 0.000319755 -0.000175442 0.000099118 8 1 -0.000021056 0.000005442 0.000002780 9 6 0.000499950 -0.001096275 0.000834371 10 6 0.000672261 0.001121213 0.000857494 11 6 -0.000336752 0.000522476 -0.001967928 12 1 -0.000043368 0.000724356 0.000648933 13 1 0.000098402 -0.000021826 0.000173096 14 6 -0.000191591 -0.000557673 -0.001916890 15 1 0.000095871 0.000074574 0.000157398 16 1 -0.000091958 -0.000759554 0.000604492 17 16 -0.001137716 0.000009752 0.000735545 18 8 0.000398053 -0.000003584 -0.000144354 19 8 0.000030414 -0.000011281 0.000046056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967928 RMS 0.000556229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808837 RMS 0.000347544 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06768 0.00531 0.00685 0.00827 0.00962 Eigenvalues --- 0.00970 0.01229 0.01553 0.01924 0.02164 Eigenvalues --- 0.02259 0.02409 0.02577 0.02600 0.02814 Eigenvalues --- 0.03085 0.04167 0.04595 0.05061 0.05386 Eigenvalues --- 0.06063 0.06701 0.07596 0.07813 0.10008 Eigenvalues --- 0.10652 0.10863 0.11029 0.12643 0.14537 Eigenvalues --- 0.14991 0.16169 0.16795 0.25067 0.25247 Eigenvalues --- 0.26258 0.26397 0.27058 0.27192 0.27694 Eigenvalues --- 0.28064 0.31524 0.37387 0.43875 0.45767 Eigenvalues --- 0.49441 0.52081 0.58655 0.61658 0.66642 Eigenvalues --- 0.73652 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D29 D26 1 -0.60031 -0.59135 -0.17737 0.17674 0.16195 D31 A31 R10 R11 R12 1 -0.16070 0.13724 -0.11990 0.11306 0.11214 RFO step: Lambda0=2.670430208D-06 Lambda=-1.65946852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01564475 RMS(Int)= 0.00012582 Iteration 2 RMS(Cart)= 0.00013812 RMS(Int)= 0.00002238 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00020 0.00020 2.05951 R2 2.56108 0.00035 0.00000 -0.00021 -0.00020 2.56088 R3 2.75087 0.00002 0.00000 0.00202 0.00202 2.75289 R4 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R5 2.73632 -0.00022 0.00000 -0.00029 -0.00029 2.73603 R6 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R7 2.56109 0.00034 0.00000 -0.00024 -0.00024 2.56086 R8 2.05931 -0.00001 0.00000 0.00019 0.00019 2.05950 R9 2.75100 0.00000 0.00000 0.00197 0.00196 2.75296 R10 2.75350 0.00181 0.00000 0.00323 0.00322 2.75672 R11 2.60115 -0.00033 0.00000 -0.00271 -0.00271 2.59844 R12 2.60148 -0.00042 0.00000 -0.00286 -0.00286 2.59862 R13 2.05150 0.00020 0.00000 -0.00005 -0.00005 2.05146 R14 2.04803 -0.00004 0.00000 0.00060 0.00060 2.04863 R15 4.45835 -0.00006 0.00000 0.00509 0.00509 4.46344 R16 2.04821 -0.00010 0.00000 0.00032 0.00032 2.04852 R17 2.05171 0.00015 0.00000 -0.00048 -0.00048 2.05123 R18 4.45978 -0.00006 0.00000 0.00794 0.00795 4.46772 R19 2.69153 0.00002 0.00000 -0.00039 -0.00039 2.69114 R20 2.69376 0.00005 0.00000 0.00072 0.00072 2.69448 A1 2.12104 -0.00010 0.00000 -0.00123 -0.00123 2.11981 A2 2.04623 -0.00005 0.00000 -0.00116 -0.00115 2.04508 A3 2.11581 0.00014 0.00000 0.00236 0.00235 2.11817 A4 2.12239 -0.00006 0.00000 0.00017 0.00017 2.12256 A5 2.10552 0.00011 0.00000 -0.00063 -0.00063 2.10489 A6 2.05526 -0.00005 0.00000 0.00046 0.00046 2.05572 A7 2.05525 -0.00004 0.00000 0.00046 0.00046 2.05571 A8 2.10553 0.00011 0.00000 -0.00063 -0.00063 2.10490 A9 2.12239 -0.00006 0.00000 0.00017 0.00017 2.12256 A10 2.12096 -0.00009 0.00000 -0.00111 -0.00110 2.11986 A11 2.11588 0.00014 0.00000 0.00227 0.00226 2.11814 A12 2.04625 -0.00005 0.00000 -0.00119 -0.00118 2.04506 A13 2.06147 -0.00023 0.00000 -0.00162 -0.00161 2.05986 A14 2.12766 -0.00039 0.00000 -0.00688 -0.00683 2.12083 A15 2.08009 0.00059 0.00000 0.00807 0.00801 2.08810 A16 2.06169 -0.00027 0.00000 -0.00185 -0.00184 2.05985 A17 2.12757 -0.00038 0.00000 -0.00670 -0.00665 2.12092 A18 2.07988 0.00062 0.00000 0.00802 0.00796 2.08784 A19 2.16162 -0.00017 0.00000 0.00655 0.00654 2.16817 A20 2.11413 0.00046 0.00000 -0.00183 -0.00182 2.11232 A21 1.59387 -0.00083 0.00000 0.00347 0.00341 1.59728 A22 1.95748 -0.00036 0.00000 -0.00549 -0.00549 1.95199 A23 1.44912 0.00056 0.00000 -0.00306 -0.00305 1.44607 A24 1.97388 0.00050 0.00000 0.00311 0.00315 1.97704 A25 2.11433 0.00046 0.00000 -0.00197 -0.00196 2.11237 A26 2.16180 -0.00018 0.00000 0.00679 0.00678 2.16858 A27 1.59343 -0.00084 0.00000 0.00244 0.00238 1.59581 A28 1.95725 -0.00036 0.00000 -0.00503 -0.00502 1.95223 A29 1.97472 0.00050 0.00000 0.00252 0.00256 1.97728 A30 1.44834 0.00057 0.00000 -0.00293 -0.00292 1.44542 A31 1.26989 0.00118 0.00000 0.00817 0.00806 1.27795 A32 1.97328 -0.00033 0.00000 0.00899 0.00894 1.98221 A33 1.88203 -0.00002 0.00000 -0.01156 -0.01152 1.87051 A34 1.97344 -0.00032 0.00000 0.00891 0.00886 1.98230 A35 1.88271 -0.00003 0.00000 -0.01188 -0.01184 1.87087 A36 2.24276 0.00003 0.00000 0.00035 0.00037 2.24313 D1 -0.00227 -0.00002 0.00000 -0.00087 -0.00087 -0.00314 D2 3.13368 -0.00004 0.00000 -0.00028 -0.00028 3.13341 D3 3.12355 -0.00006 0.00000 -0.00301 -0.00302 3.12054 D4 -0.02368 -0.00007 0.00000 -0.00242 -0.00242 -0.02611 D5 -3.13366 0.00003 0.00000 -0.00015 -0.00015 -3.13381 D6 -0.17292 -0.00011 0.00000 -0.00269 -0.00269 -0.17562 D7 0.02306 0.00006 0.00000 0.00191 0.00191 0.02497 D8 2.98380 -0.00007 0.00000 -0.00064 -0.00064 2.98316 D9 -3.13612 0.00002 0.00000 -0.00023 -0.00023 -3.13635 D10 0.00007 0.00000 0.00000 0.00023 0.00023 0.00030 D11 0.00004 0.00000 0.00000 0.00034 0.00034 0.00038 D12 3.13623 -0.00002 0.00000 0.00080 0.00080 3.13703 D13 -3.13373 0.00004 0.00000 0.00046 0.00047 -3.13326 D14 0.02360 0.00007 0.00000 0.00242 0.00242 0.02602 D15 0.00225 0.00002 0.00000 0.00094 0.00094 0.00319 D16 -3.12361 0.00006 0.00000 0.00290 0.00290 -3.12071 D17 -0.02307 -0.00007 0.00000 -0.00279 -0.00279 -0.02586 D18 -2.98431 0.00008 0.00000 -0.00096 -0.00095 -2.98526 D19 3.13361 -0.00003 0.00000 -0.00091 -0.00091 3.13269 D20 0.17237 0.00011 0.00000 0.00092 0.00093 0.17329 D21 0.00003 0.00000 0.00000 0.00065 0.00065 0.00067 D22 -2.96578 0.00024 0.00000 0.00466 0.00467 -2.96111 D23 2.96632 -0.00024 0.00000 -0.00269 -0.00271 2.96360 D24 0.00051 -0.00001 0.00000 0.00132 0.00132 0.00182 D25 0.08954 0.00002 0.00000 0.00472 0.00472 0.09427 D26 -2.69169 0.00034 0.00000 0.00647 0.00646 -2.68523 D27 2.15304 0.00021 0.00000 0.00881 0.00882 2.16186 D28 -2.86984 0.00025 0.00000 0.00756 0.00759 -2.86225 D29 0.63212 0.00057 0.00000 0.00932 0.00932 0.64144 D30 -0.80634 0.00044 0.00000 0.01165 0.01168 -0.79466 D31 2.69061 -0.00034 0.00000 -0.00726 -0.00725 2.68337 D32 -0.09015 -0.00001 0.00000 -0.00346 -0.00347 -0.09362 D33 -2.15286 -0.00021 0.00000 -0.00903 -0.00905 -2.16191 D34 -0.63366 -0.00056 0.00000 -0.01084 -0.01085 -0.64451 D35 2.86876 -0.00023 0.00000 -0.00704 -0.00707 2.86169 D36 0.80605 -0.00043 0.00000 -0.01262 -0.01265 0.79340 D37 -0.89882 0.00039 0.00000 0.01667 0.01665 -0.88217 D38 0.99117 0.00050 0.00000 0.02765 0.02768 1.01885 D39 -2.70961 0.00012 0.00000 0.02460 0.02461 -2.68500 D40 1.26458 0.00030 0.00000 0.02299 0.02297 1.28755 D41 -3.12861 0.00041 0.00000 0.03397 0.03399 -3.09462 D42 -0.54621 0.00002 0.00000 0.03092 0.03093 -0.51528 D43 -3.07859 0.00015 0.00000 0.01587 0.01584 -3.06275 D44 -1.18860 0.00027 0.00000 0.02685 0.02687 -1.16174 D45 1.39379 -0.00012 0.00000 0.02380 0.02380 1.41760 D46 0.89897 -0.00040 0.00000 -0.01633 -0.01631 0.88266 D47 -0.99081 -0.00051 0.00000 -0.02741 -0.02744 -1.01825 D48 2.70887 -0.00011 0.00000 -0.02383 -0.02385 2.68503 D49 3.07901 -0.00017 0.00000 -0.01643 -0.01641 3.06260 D50 1.18922 -0.00028 0.00000 -0.02752 -0.02753 1.16169 D51 -1.39427 0.00012 0.00000 -0.02394 -0.02394 -1.41822 D52 -1.26471 -0.00031 0.00000 -0.02302 -0.02300 -1.28771 D53 3.12869 -0.00041 0.00000 -0.03410 -0.03412 3.09457 D54 0.54520 -0.00001 0.00000 -0.03052 -0.03053 0.51466 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.082197 0.001800 NO RMS Displacement 0.015641 0.001200 NO Predicted change in Energy=-8.276355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803360 1.414671 0.082574 2 1 0 -1.783645 2.504245 0.096624 3 6 0 -2.850408 0.733026 -0.442320 4 1 0 -3.711854 1.247655 -0.866754 5 6 0 -2.852740 -0.714705 -0.460487 6 1 0 -3.715663 -1.215736 -0.898001 7 6 0 -1.808084 -1.412679 0.047398 8 1 0 -1.791780 -2.502315 0.034005 9 6 0 -0.668673 -0.737663 0.654335 10 6 0 -0.666037 0.721022 0.672082 11 6 0 0.475846 1.394304 1.037829 12 1 0 1.158908 1.061714 1.813265 13 1 0 0.596876 2.449161 0.819033 14 6 0 0.469851 -1.424058 1.005543 15 1 0 0.587066 -2.473800 0.761768 16 1 0 1.154361 -1.112086 1.788072 17 16 0 1.809691 -0.000404 -0.323952 18 8 0 1.433790 0.016683 -1.697428 19 8 0 3.120083 -0.008885 0.238072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089843 0.000000 3 C 1.355161 2.136741 0.000000 4 H 2.138100 2.495017 1.089531 0.000000 5 C 2.435232 3.437292 1.447847 2.180364 0.000000 6 H 3.396686 4.308159 2.180364 2.463592 1.089535 7 C 2.827573 3.917310 2.435223 3.396674 1.355146 8 H 3.917304 5.006958 3.437297 4.308170 2.136752 9 C 2.499393 3.473352 2.850534 3.939055 2.452245 10 C 1.456767 2.181762 2.452246 3.452877 2.850560 11 C 2.471377 2.687589 3.700283 4.602801 4.215727 12 H 3.448898 3.699509 4.611975 5.562500 4.941552 13 H 2.715451 2.488330 4.052147 4.780235 4.852532 14 C 3.752031 4.619084 4.215855 5.303791 3.700275 15 H 4.614721 5.553704 4.852812 5.914561 4.052232 16 H 4.247509 4.956886 4.941382 6.024660 4.612026 17 S 3.901517 4.400252 4.718946 5.686805 4.718806 18 O 3.949926 4.445050 4.521371 5.355648 4.520983 19 O 5.127473 5.512021 6.054761 7.033840 6.054815 6 7 8 9 10 6 H 0.000000 7 C 2.138089 0.000000 8 H 2.495045 1.089840 0.000000 9 C 3.452890 1.456804 2.181782 0.000000 10 C 3.939087 2.499436 3.473375 1.458795 0.000000 11 C 5.303630 3.751859 4.618812 2.449954 1.375128 12 H 6.024881 4.247817 4.957280 2.814415 2.179173 13 H 5.914192 4.614440 5.553292 3.432868 2.145462 14 C 4.602760 2.471266 2.687284 1.375035 2.450062 15 H 4.780276 2.715335 2.487842 2.145366 3.432958 16 H 5.562631 3.449113 3.699895 2.179221 2.814172 17 S 5.686485 3.901374 4.399805 2.764577 2.764375 18 O 5.354886 3.949334 4.443817 3.243482 3.243446 19 O 7.033817 5.127750 5.512280 3.880601 3.880185 11 12 13 14 15 11 C 0.000000 12 H 1.085583 0.000000 13 H 1.084086 1.797049 0.000000 14 C 2.818554 2.703013 3.879787 0.000000 15 H 3.879538 3.732628 4.923304 1.084032 0.000000 16 H 2.702821 2.173951 3.732600 1.085464 1.797050 17 S 2.361949 2.473724 2.962719 2.364217 2.965011 18 O 3.208914 3.673229 3.598603 3.211069 3.600984 19 O 3.098474 2.733793 3.570165 3.100880 3.572987 16 17 18 19 16 H 0.000000 17 S 2.475063 0.000000 18 O 3.674358 1.424089 0.000000 19 O 2.735620 1.425858 2.567177 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 -1.801227 -1.413923 -0.060094 2 1 0 -1.783273 -2.503618 -0.061070 3 6 0 -2.852847 -0.724422 0.445026 4 1 0 -3.719864 -1.232598 0.865878 5 6 0 -2.852835 0.723425 0.446088 6 1 0 -3.719687 1.230994 0.868021 7 6 0 -1.801369 1.413649 -0.058326 8 1 0 -1.783299 2.503339 -0.057606 9 6 0 -0.656468 0.729656 -0.644526 10 6 0 -0.656200 -0.729139 -0.645035 11 6 0 0.488493 -1.408553 -0.990071 12 1 0 1.180721 -1.086259 -1.761718 13 1 0 0.605228 -2.460946 -0.757512 14 6 0 0.487096 1.410000 -0.991101 15 1 0 0.603439 2.462357 -0.758434 16 1 0 1.179716 1.087691 -1.762221 17 16 0 1.809563 -0.000025 0.369939 18 8 0 1.418381 -0.000272 1.739248 19 8 0 3.126137 -0.000317 -0.177513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090991 0.7014548 0.6550885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8015458073 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.001712 -0.000006 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400479275601E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061724 0.000007074 0.000096950 2 1 -0.000008420 -0.000000602 -0.000009219 3 6 -0.000034772 -0.000109358 -0.000004719 4 1 0.000007721 0.000000362 -0.000006573 5 6 -0.000037164 0.000110152 -0.000015576 6 1 0.000006593 0.000000509 -0.000001736 7 6 0.000069694 -0.000002329 0.000086721 8 1 -0.000016281 -0.000000521 0.000000281 9 6 0.000011504 0.000008035 0.000245287 10 6 0.000036090 -0.000034832 0.000096170 11 6 0.000200085 0.000354546 -0.000803793 12 1 -0.000153703 0.000107978 0.000382304 13 1 0.000130819 0.000046284 0.000083062 14 6 0.000227318 -0.000283772 -0.000961795 15 1 0.000134748 -0.000068363 0.000095296 16 1 -0.000148049 -0.000104440 0.000394864 17 16 -0.000560554 -0.000028288 0.000353823 18 8 0.000094345 -0.000000192 0.000047406 19 8 -0.000021696 -0.000002244 -0.000078752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961795 RMS 0.000224806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449828 RMS 0.000123061 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06781 0.00530 0.00680 0.00850 0.00963 Eigenvalues --- 0.00969 0.01229 0.01558 0.01924 0.02164 Eigenvalues --- 0.02257 0.02408 0.02577 0.02598 0.02814 Eigenvalues --- 0.03084 0.04167 0.04595 0.05037 0.05384 Eigenvalues --- 0.06063 0.06702 0.07568 0.07795 0.10007 Eigenvalues --- 0.10653 0.10863 0.11029 0.12641 0.14515 Eigenvalues --- 0.14990 0.16163 0.16694 0.25066 0.25247 Eigenvalues --- 0.26255 0.26397 0.27051 0.27192 0.27693 Eigenvalues --- 0.28064 0.31488 0.37301 0.43871 0.45765 Eigenvalues --- 0.49441 0.52080 0.58645 0.61636 0.66643 Eigenvalues --- 0.73638 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D29 D26 1 -0.59863 -0.58858 -0.18214 0.18064 0.16505 D31 A31 R10 R11 R12 1 -0.16436 0.14155 -0.11958 0.11203 0.11107 RFO step: Lambda0=3.870366491D-06 Lambda=-9.44173360D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231817 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00000 0.00000 0.00006 0.00006 2.05957 R2 2.56088 0.00002 0.00000 -0.00056 -0.00056 2.56032 R3 2.75289 -0.00005 0.00000 0.00098 0.00098 2.75387 R4 2.05892 0.00000 0.00000 0.00002 0.00002 2.05893 R5 2.73603 -0.00011 0.00000 0.00038 0.00038 2.73641 R6 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R7 2.56086 0.00003 0.00000 -0.00050 -0.00050 2.56036 R8 2.05950 0.00000 0.00000 0.00008 0.00008 2.05958 R9 2.75296 -0.00004 0.00000 0.00084 0.00084 2.75380 R10 2.75672 0.00037 0.00000 0.00125 0.00125 2.75798 R11 2.59844 0.00008 0.00000 -0.00105 -0.00104 2.59739 R12 2.59862 0.00009 0.00000 -0.00123 -0.00123 2.59739 R13 2.05146 0.00014 0.00000 0.00029 0.00029 2.05174 R14 2.04863 0.00004 0.00000 -0.00022 -0.00022 2.04841 R15 4.46344 -0.00015 0.00000 0.01010 0.01010 4.47354 R16 2.04852 0.00006 0.00000 0.00010 0.00010 2.04862 R17 2.05123 0.00016 0.00000 0.00078 0.00078 2.05201 R18 4.46772 -0.00020 0.00000 0.00281 0.00281 4.47053 R19 2.69114 -0.00007 0.00000 -0.00020 -0.00020 2.69094 R20 2.69448 -0.00005 0.00000 -0.00008 -0.00008 2.69440 A1 2.11981 -0.00003 0.00000 -0.00013 -0.00013 2.11968 A2 2.04508 -0.00001 0.00000 -0.00050 -0.00050 2.04458 A3 2.11817 0.00004 0.00000 0.00063 0.00063 2.11880 A4 2.12256 -0.00001 0.00000 0.00020 0.00020 2.12276 A5 2.10489 0.00002 0.00000 -0.00008 -0.00008 2.10481 A6 2.05572 -0.00001 0.00000 -0.00012 -0.00012 2.05560 A7 2.05571 -0.00001 0.00000 -0.00010 -0.00010 2.05562 A8 2.10490 0.00002 0.00000 -0.00011 -0.00011 2.10479 A9 2.12256 -0.00001 0.00000 0.00020 0.00020 2.12277 A10 2.11986 -0.00004 0.00000 -0.00022 -0.00022 2.11963 A11 2.11814 0.00004 0.00000 0.00067 0.00067 2.11881 A12 2.04506 -0.00001 0.00000 -0.00045 -0.00045 2.04461 A13 2.05986 -0.00007 0.00000 -0.00055 -0.00056 2.05931 A14 2.12083 -0.00015 0.00000 -0.00168 -0.00168 2.11915 A15 2.08810 0.00021 0.00000 0.00216 0.00216 2.09026 A16 2.05985 -0.00006 0.00000 -0.00055 -0.00055 2.05930 A17 2.12092 -0.00016 0.00000 -0.00210 -0.00211 2.11881 A18 2.08784 0.00021 0.00000 0.00275 0.00275 2.09059 A19 2.16817 -0.00016 0.00000 -0.00076 -0.00076 2.16740 A20 2.11232 0.00022 0.00000 0.00210 0.00209 2.11441 A21 1.59728 -0.00035 0.00000 -0.00193 -0.00193 1.59534 A22 1.95199 -0.00010 0.00000 -0.00056 -0.00056 1.95143 A23 1.44607 0.00028 0.00000 -0.00028 -0.00028 1.44579 A24 1.97704 0.00017 0.00000 -0.00033 -0.00033 1.97671 A25 2.11237 0.00022 0.00000 0.00203 0.00203 2.11441 A26 2.16858 -0.00016 0.00000 -0.00101 -0.00101 2.16757 A27 1.59581 -0.00033 0.00000 0.00005 0.00005 1.59587 A28 1.95223 -0.00010 0.00000 -0.00131 -0.00131 1.95092 A29 1.97728 0.00017 0.00000 -0.00013 -0.00013 1.97715 A30 1.44542 0.00027 0.00000 0.00045 0.00045 1.44587 A31 1.27795 0.00045 0.00000 0.00098 0.00097 1.27892 A32 1.98221 -0.00010 0.00000 0.00099 0.00099 1.98320 A33 1.87051 -0.00003 0.00000 -0.00129 -0.00129 1.86922 A34 1.98230 -0.00010 0.00000 0.00106 0.00106 1.98337 A35 1.87087 -0.00003 0.00000 -0.00204 -0.00204 1.86883 A36 2.24313 0.00001 0.00000 0.00043 0.00043 2.24355 D1 -0.00314 0.00000 0.00000 0.00017 0.00017 -0.00297 D2 3.13341 -0.00001 0.00000 0.00015 0.00015 3.13356 D3 3.12054 0.00000 0.00000 0.00012 0.00012 3.12066 D4 -0.02611 -0.00001 0.00000 0.00011 0.00011 -0.02600 D5 -3.13381 0.00001 0.00000 0.00012 0.00012 -3.13369 D6 -0.17562 -0.00001 0.00000 0.00098 0.00098 -0.17464 D7 0.02497 0.00001 0.00000 0.00016 0.00016 0.02512 D8 2.98316 -0.00002 0.00000 0.00102 0.00102 2.98417 D9 -3.13635 0.00001 0.00000 -0.00025 -0.00025 -3.13660 D10 0.00030 0.00000 0.00000 -0.00019 -0.00019 0.00011 D11 0.00038 0.00000 0.00000 -0.00027 -0.00027 0.00012 D12 3.13703 -0.00001 0.00000 -0.00020 -0.00020 3.13683 D13 -3.13326 0.00001 0.00000 -0.00031 -0.00031 -3.13357 D14 0.02602 0.00001 0.00000 -0.00001 -0.00001 0.02601 D15 0.00319 0.00000 0.00000 -0.00024 -0.00024 0.00296 D16 -3.12071 0.00000 0.00000 0.00005 0.00005 -3.12065 D17 -0.02586 -0.00001 0.00000 0.00029 0.00029 -0.02557 D18 -2.98526 0.00004 0.00000 0.00051 0.00051 -2.98475 D19 3.13269 -0.00001 0.00000 0.00057 0.00057 3.13326 D20 0.17329 0.00004 0.00000 0.00079 0.00079 0.17408 D21 0.00067 0.00000 0.00000 -0.00035 -0.00035 0.00033 D22 -2.96111 0.00006 0.00000 -0.00067 -0.00067 -2.96178 D23 2.96360 -0.00009 0.00000 -0.00098 -0.00098 2.96263 D24 0.00182 -0.00002 0.00000 -0.00130 -0.00130 0.00052 D25 0.09427 0.00001 0.00000 0.00016 0.00016 0.09442 D26 -2.68523 0.00017 0.00000 0.00142 0.00142 -2.68382 D27 2.16186 0.00007 0.00000 0.00076 0.00076 2.16262 D28 -2.86225 0.00009 0.00000 0.00067 0.00067 -2.86158 D29 0.64144 0.00025 0.00000 0.00193 0.00193 0.64337 D30 -0.79466 0.00014 0.00000 0.00127 0.00128 -0.79338 D31 2.68337 -0.00018 0.00000 -0.00028 -0.00028 2.68309 D32 -0.09362 -0.00004 0.00000 -0.00290 -0.00290 -0.09652 D33 -2.16191 -0.00007 0.00000 -0.00189 -0.00189 -2.16380 D34 -0.64451 -0.00023 0.00000 0.00024 0.00024 -0.64426 D35 2.86169 -0.00009 0.00000 -0.00237 -0.00237 2.85932 D36 0.79340 -0.00013 0.00000 -0.00136 -0.00136 0.79204 D37 -0.88217 0.00010 0.00000 0.00273 0.00273 -0.87943 D38 1.01885 0.00017 0.00000 0.00409 0.00409 1.02294 D39 -2.68500 0.00002 0.00000 0.00437 0.00437 -2.68063 D40 1.28755 -0.00002 0.00000 0.00224 0.00224 1.28979 D41 -3.09462 0.00004 0.00000 0.00360 0.00360 -3.09102 D42 -0.51528 -0.00010 0.00000 0.00388 0.00388 -0.51140 D43 -3.06275 -0.00001 0.00000 0.00151 0.00151 -3.06125 D44 -1.16174 0.00006 0.00000 0.00287 0.00287 -1.15887 D45 1.41760 -0.00009 0.00000 0.00315 0.00315 1.42075 D46 0.88266 -0.00011 0.00000 -0.00293 -0.00293 0.87973 D47 -1.01825 -0.00017 0.00000 -0.00419 -0.00419 -1.02244 D48 2.68503 -0.00002 0.00000 -0.00359 -0.00359 2.68144 D49 3.06260 0.00002 0.00000 -0.00063 -0.00063 3.06197 D50 1.16169 -0.00005 0.00000 -0.00189 -0.00189 1.15980 D51 -1.41822 0.00010 0.00000 -0.00129 -0.00129 -1.41951 D52 -1.28771 0.00003 0.00000 -0.00187 -0.00187 -1.28958 D53 3.09457 -0.00004 0.00000 -0.00313 -0.00313 3.09144 D54 0.51466 0.00011 0.00000 -0.00253 -0.00253 0.51213 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.010721 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-2.785677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803781 1.414637 0.083016 2 1 0 -1.784254 2.504247 0.097134 3 6 0 -2.850733 0.733146 -0.441505 4 1 0 -3.712380 1.247589 -0.865778 5 6 0 -2.852959 -0.714786 -0.459633 6 1 0 -3.716105 -1.215803 -0.896715 7 6 0 -1.808162 -1.412405 0.047749 8 1 0 -1.792019 -2.502087 0.034577 9 6 0 -0.667830 -0.737802 0.654486 10 6 0 -0.665451 0.721543 0.672509 11 6 0 0.473966 1.397929 1.037778 12 1 0 1.157604 1.066920 1.813596 13 1 0 0.595026 2.452332 0.817393 14 6 0 0.469388 -1.426337 1.003562 15 1 0 0.586594 -2.475989 0.759164 16 1 0 1.154176 -1.116212 1.787152 17 16 0 1.811563 -0.001406 -0.324857 18 8 0 1.439463 0.015703 -1.699260 19 8 0 3.120122 -0.011070 0.241290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 C 1.354866 2.136424 0.000000 4 H 2.137958 2.494807 1.089539 0.000000 5 C 2.435095 3.437193 1.448048 2.180476 0.000000 6 H 3.396479 4.307964 2.180479 2.463589 1.089532 7 C 2.827266 3.917036 2.435100 3.396491 1.354883 8 H 3.917042 5.006731 3.437188 4.307958 2.136418 9 C 2.499991 3.473891 2.851306 3.939831 2.452871 10 C 1.457284 2.181928 2.452880 3.453524 2.851312 11 C 2.469814 2.684829 3.699167 4.601263 4.215950 12 H 3.447552 3.696847 4.611253 5.561334 4.942334 13 H 2.714847 2.486451 4.051380 4.778935 4.852838 14 C 3.753111 4.620606 4.216016 5.303914 3.699356 15 H 4.616063 5.555353 4.853387 5.914951 4.051891 16 H 4.249563 4.959662 4.942300 6.025692 4.611542 17 S 3.904132 4.402984 4.721247 5.689159 4.720682 18 O 3.956280 4.451093 4.527963 5.362250 4.527160 19 O 5.128598 5.513665 6.055673 7.035120 6.055098 6 7 8 9 10 6 H 0.000000 7 C 2.137969 0.000000 8 H 2.494782 1.089881 0.000000 9 C 3.453504 1.457250 2.181923 0.000000 10 C 3.939830 2.499970 3.473889 1.459458 0.000000 11 C 5.303824 3.753164 4.620738 2.451929 1.374478 12 H 6.025749 4.249828 4.960141 2.816517 2.178278 13 H 5.914324 4.615611 5.554913 3.434865 2.146025 14 C 4.601492 2.470022 2.685169 1.374482 2.451702 15 H 4.779458 2.715175 2.486665 2.146120 3.435016 16 H 5.561717 3.448000 3.697598 2.178493 2.816170 17 S 5.688311 3.902840 4.400954 2.765643 2.766404 18 O 5.361023 3.954567 4.448363 3.247857 3.248716 19 O 7.034233 5.127298 5.511535 3.879105 3.879850 11 12 13 14 15 11 C 0.000000 12 H 1.085736 0.000000 13 H 1.083970 1.796742 0.000000 14 C 2.824477 2.710375 3.885166 0.000000 15 H 3.885556 3.740332 4.928672 1.084083 0.000000 16 H 2.710194 2.183295 3.739998 1.085876 1.796636 17 S 2.367293 2.478299 2.967411 2.365704 2.966346 18 O 3.214671 3.677589 3.603300 3.213374 3.602744 19 O 3.101905 2.735998 3.574402 3.100069 3.572504 16 17 18 19 16 H 0.000000 17 S 2.477000 0.000000 18 O 3.676641 1.423985 0.000000 19 O 2.734222 1.425813 2.567307 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 -1.803020 -1.413407 -0.057761 2 1 0 -1.785783 -2.503146 -0.057319 3 6 0 -2.853973 -0.722859 0.446526 4 1 0 -3.721241 -1.229852 0.868308 5 6 0 -2.853150 0.725188 0.445559 6 1 0 -3.719779 1.233737 0.866760 7 6 0 -1.801447 1.413858 -0.059775 8 1 0 -1.783005 2.503583 -0.060782 9 6 0 -0.656229 0.728918 -0.645359 10 6 0 -0.656925 -0.730539 -0.644135 11 6 0 0.484801 -1.414074 -0.988273 12 1 0 1.177406 -1.094765 -1.761035 13 1 0 0.601146 -2.465730 -0.752741 14 6 0 0.486183 1.410401 -0.991303 15 1 0 0.603128 2.462937 -0.759511 16 1 0 1.178584 1.088529 -1.763381 17 16 0 1.810934 0.000305 0.370028 18 8 0 1.424175 0.002109 1.740483 19 8 0 3.125470 -0.000246 -0.182186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065618 0.7009128 0.6544592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7179950209 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000714 -0.000328 0.000158 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400205621230E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140014 0.000012389 0.000071923 2 1 -0.000004111 0.000001994 -0.000004195 3 6 -0.000098504 -0.000136576 -0.000047734 4 1 0.000001973 -0.000000855 0.000001080 5 6 -0.000078448 0.000135633 -0.000038303 6 1 0.000000795 -0.000000799 -0.000000898 7 6 0.000128550 -0.000026289 0.000090456 8 1 -0.000000805 0.000000017 -0.000002193 9 6 -0.000059899 0.000003036 0.000045467 10 6 -0.000059884 0.000054916 -0.000030344 11 6 0.000142648 0.000034646 -0.000295336 12 1 -0.000025964 0.000009583 0.000107975 13 1 0.000011738 0.000054951 0.000072814 14 6 0.000157802 -0.000151376 -0.000233846 15 1 0.000022759 0.000000689 0.000027682 16 1 -0.000093683 -0.000027927 0.000112512 17 16 -0.000159661 0.000036605 0.000114487 18 8 -0.000003325 -0.000003219 0.000038755 19 8 -0.000021994 0.000002581 -0.000030300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295336 RMS 0.000085711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150332 RMS 0.000044442 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06179 0.00540 0.00700 0.00893 0.00960 Eigenvalues --- 0.01070 0.01244 0.01559 0.01939 0.02172 Eigenvalues --- 0.02271 0.02406 0.02578 0.02591 0.02814 Eigenvalues --- 0.03083 0.04164 0.04610 0.04982 0.05257 Eigenvalues --- 0.06064 0.06719 0.07534 0.07759 0.10005 Eigenvalues --- 0.10653 0.10864 0.11029 0.12641 0.14422 Eigenvalues --- 0.14990 0.16159 0.16391 0.25064 0.25247 Eigenvalues --- 0.26245 0.26397 0.27036 0.27194 0.27691 Eigenvalues --- 0.28064 0.31342 0.37162 0.43870 0.45762 Eigenvalues --- 0.49441 0.52076 0.58642 0.61629 0.66643 Eigenvalues --- 0.73629 Eigenvectors required to have negative eigenvalues: R18 R15 D29 D34 D26 1 -0.60576 -0.55131 0.20134 -0.18931 0.18247 D31 A31 R10 R11 R12 1 -0.17486 0.14208 -0.12093 0.10819 0.10596 RFO step: Lambda0=6.544786664D-07 Lambda=-1.19731119D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087380 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 0.00003 0.00003 2.05959 R2 2.56032 0.00011 0.00000 0.00011 0.00011 2.56043 R3 2.75387 -0.00006 0.00000 0.00002 0.00002 2.75389 R4 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R5 2.73641 -0.00009 0.00000 -0.00011 -0.00011 2.73631 R6 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R7 2.56036 0.00010 0.00000 0.00005 0.00005 2.56041 R8 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R9 2.75380 -0.00006 0.00000 0.00011 0.00011 2.75392 R10 2.75798 0.00012 0.00000 0.00053 0.00053 2.75851 R11 2.59739 0.00006 0.00000 -0.00030 -0.00030 2.59710 R12 2.59739 0.00006 0.00000 -0.00026 -0.00026 2.59713 R13 2.05174 0.00006 0.00000 0.00036 0.00036 2.05210 R14 2.04841 0.00004 0.00000 0.00016 0.00016 2.04857 R15 4.47354 -0.00010 0.00000 -0.00084 -0.00084 4.47269 R16 2.04862 0.00000 0.00000 -0.00022 -0.00022 2.04840 R17 2.05201 0.00001 0.00000 -0.00015 -0.00015 2.05186 R18 4.47053 -0.00005 0.00000 0.00519 0.00519 4.47573 R19 2.69094 -0.00004 0.00000 -0.00009 -0.00009 2.69085 R20 2.69440 -0.00003 0.00000 -0.00010 -0.00010 2.69429 A1 2.11968 -0.00001 0.00000 -0.00018 -0.00018 2.11950 A2 2.04458 0.00000 0.00000 -0.00003 -0.00003 2.04454 A3 2.11880 0.00002 0.00000 0.00021 0.00021 2.11901 A4 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A5 2.10481 -0.00001 0.00000 -0.00005 -0.00005 2.10476 A6 2.05560 0.00000 0.00000 0.00007 0.00007 2.05568 A7 2.05562 0.00000 0.00000 0.00005 0.00005 2.05567 A8 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10477 A9 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12274 A10 2.11963 -0.00001 0.00000 -0.00008 -0.00008 2.11955 A11 2.11881 0.00002 0.00000 0.00017 0.00017 2.11898 A12 2.04461 -0.00001 0.00000 -0.00009 -0.00009 2.04452 A13 2.05931 -0.00001 0.00000 -0.00014 -0.00014 2.05917 A14 2.11915 -0.00007 0.00000 -0.00070 -0.00070 2.11845 A15 2.09026 0.00007 0.00000 0.00087 0.00087 2.09114 A16 2.05930 -0.00002 0.00000 -0.00018 -0.00018 2.05912 A17 2.11881 -0.00003 0.00000 -0.00018 -0.00018 2.11863 A18 2.09059 0.00005 0.00000 0.00035 0.00035 2.09094 A19 2.16740 -0.00003 0.00000 -0.00031 -0.00031 2.16710 A20 2.11441 0.00004 0.00000 0.00057 0.00057 2.11498 A21 1.59534 -0.00011 0.00000 0.00008 0.00008 1.59542 A22 1.95143 -0.00003 0.00000 -0.00062 -0.00062 1.95082 A23 1.44579 0.00008 0.00000 0.00009 0.00009 1.44588 A24 1.97671 0.00008 0.00000 0.00075 0.00075 1.97745 A25 2.11441 0.00006 0.00000 0.00062 0.00062 2.11502 A26 2.16757 -0.00005 0.00000 -0.00039 -0.00040 2.16717 A27 1.59587 -0.00013 0.00000 -0.00126 -0.00126 1.59460 A28 1.95092 -0.00002 0.00000 0.00021 0.00021 1.95113 A29 1.97715 0.00007 0.00000 -0.00002 -0.00002 1.97714 A30 1.44587 0.00010 0.00000 -0.00004 -0.00004 1.44584 A31 1.27892 0.00015 0.00000 0.00012 0.00012 1.27904 A32 1.98320 -0.00004 0.00000 -0.00002 -0.00002 1.98319 A33 1.86922 -0.00002 0.00000 -0.00045 -0.00045 1.86878 A34 1.98337 -0.00004 0.00000 -0.00023 -0.00023 1.98313 A35 1.86883 -0.00002 0.00000 0.00003 0.00003 1.86886 A36 2.24355 0.00002 0.00000 0.00039 0.00039 2.24394 D1 -0.00297 0.00000 0.00000 -0.00001 -0.00001 -0.00299 D2 3.13356 -0.00001 0.00000 0.00000 0.00000 3.13356 D3 3.12066 0.00000 0.00000 -0.00005 -0.00005 3.12060 D4 -0.02600 0.00000 0.00000 -0.00004 -0.00004 -0.02603 D5 -3.13369 0.00000 0.00000 0.00011 0.00011 -3.13358 D6 -0.17464 -0.00001 0.00000 0.00009 0.00009 -0.17455 D7 0.02512 0.00000 0.00000 0.00015 0.00015 0.02528 D8 2.98417 -0.00001 0.00000 0.00013 0.00013 2.98430 D9 -3.13660 0.00000 0.00000 -0.00005 -0.00005 -3.13665 D10 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D11 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D12 3.13683 0.00000 0.00000 -0.00002 -0.00002 3.13681 D13 -3.13357 0.00000 0.00000 0.00003 0.00003 -3.13354 D14 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D15 0.00296 0.00000 0.00000 0.00004 0.00004 0.00300 D16 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12065 D17 -0.02557 -0.00001 0.00000 0.00013 0.00013 -0.02544 D18 -2.98475 0.00000 0.00000 -0.00018 -0.00018 -2.98493 D19 3.13326 -0.00001 0.00000 0.00009 0.00009 3.13335 D20 0.17408 0.00000 0.00000 -0.00022 -0.00022 0.17386 D21 0.00033 0.00001 0.00000 -0.00020 -0.00020 0.00013 D22 -2.96178 0.00002 0.00000 -0.00011 -0.00011 -2.96189 D23 2.96263 -0.00002 0.00000 -0.00006 -0.00006 2.96257 D24 0.00052 0.00000 0.00000 0.00003 0.00003 0.00055 D25 0.09442 0.00001 0.00000 0.00153 0.00153 0.09596 D26 -2.68382 0.00006 0.00000 -0.00003 -0.00003 -2.68385 D27 2.16262 0.00003 0.00000 0.00085 0.00085 2.16347 D28 -2.86158 0.00003 0.00000 0.00132 0.00132 -2.86025 D29 0.64337 0.00008 0.00000 -0.00024 -0.00024 0.64313 D30 -0.79338 0.00004 0.00000 0.00064 0.00064 -0.79274 D31 2.68309 -0.00003 0.00000 0.00063 0.00063 2.68371 D32 -0.09652 0.00003 0.00000 0.00199 0.00199 -0.09453 D33 -2.16380 -0.00001 0.00000 0.00082 0.00082 -2.16298 D34 -0.64426 -0.00005 0.00000 0.00055 0.00055 -0.64372 D35 2.85932 0.00001 0.00000 0.00191 0.00191 2.86123 D36 0.79204 -0.00003 0.00000 0.00073 0.00073 0.79277 D37 -0.87943 0.00001 0.00000 0.00021 0.00021 -0.87923 D38 1.02294 0.00002 0.00000 -0.00001 -0.00001 1.02294 D39 -2.68063 -0.00001 0.00000 0.00004 0.00004 -2.68058 D40 1.28979 -0.00001 0.00000 -0.00012 -0.00012 1.28967 D41 -3.09102 0.00000 0.00000 -0.00033 -0.00033 -3.09135 D42 -0.51140 -0.00004 0.00000 -0.00028 -0.00028 -0.51169 D43 -3.06125 -0.00001 0.00000 -0.00073 -0.00073 -3.06198 D44 -1.15887 0.00001 0.00000 -0.00094 -0.00094 -1.15981 D45 1.42075 -0.00003 0.00000 -0.00090 -0.00090 1.41985 D46 0.87973 -0.00002 0.00000 -0.00042 -0.00042 0.87931 D47 -1.02244 -0.00004 0.00000 -0.00048 -0.00048 -1.02292 D48 2.68144 0.00000 0.00000 -0.00087 -0.00087 2.68056 D49 3.06197 0.00000 0.00000 -0.00041 -0.00041 3.06157 D50 1.15980 -0.00001 0.00000 -0.00047 -0.00047 1.15933 D51 -1.41951 0.00002 0.00000 -0.00086 -0.00086 -1.42037 D52 -1.28958 0.00002 0.00000 -0.00019 -0.00019 -1.28977 D53 3.09144 0.00001 0.00000 -0.00025 -0.00025 3.09118 D54 0.51213 0.00005 0.00000 -0.00065 -0.00065 0.51148 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.714323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803235 1.414447 0.082513 2 1 0 -1.783561 2.504074 0.096130 3 6 0 -2.850395 0.733038 -0.441848 4 1 0 -3.711845 1.247595 -0.866360 5 6 0 -2.852989 -0.714845 -0.459392 6 1 0 -3.716233 -1.215870 -0.896284 7 6 0 -1.808353 -1.412511 0.048325 8 1 0 -1.792534 -2.502207 0.035539 9 6 0 -0.667725 -0.738120 0.654885 10 6 0 -0.665034 0.721510 0.672465 11 6 0 0.474159 1.398114 1.037515 12 1 0 1.157957 1.066929 1.813381 13 1 0 0.594935 2.452925 0.818509 14 6 0 0.468608 -1.427753 1.004059 15 1 0 0.585843 -2.477120 0.758964 16 1 0 1.153467 -1.117875 1.787578 17 16 0 1.811720 -0.000169 -0.325459 18 8 0 1.439292 0.017097 -1.699722 19 8 0 3.120152 -0.009110 0.240859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 C 1.354923 2.136382 0.000000 4 H 2.137988 2.494676 1.089530 0.000000 5 C 2.435063 3.437110 1.447992 2.180465 0.000000 6 H 3.396494 4.307911 2.180466 2.463651 1.089537 7 C 2.827169 3.916956 2.435057 3.396483 1.354909 8 H 3.916950 5.006657 3.437118 4.307922 2.136395 9 C 2.500107 3.474064 2.851521 3.940040 2.453066 10 C 1.457293 2.181926 2.453085 3.453665 2.851555 11 C 2.469579 2.684522 3.699122 4.601090 4.216070 12 H 3.447511 3.696873 4.611337 5.561351 4.942460 13 H 2.715022 2.486301 4.051767 4.779117 4.853451 14 C 3.753480 4.621241 4.216094 5.303974 3.699045 15 H 4.616229 5.555693 4.853328 5.914838 4.051614 16 H 4.249939 4.960408 4.942381 6.025786 4.611182 17 S 3.903265 4.401707 4.720853 5.688521 4.721040 18 O 3.955114 4.449373 4.527276 5.361234 4.527454 19 O 5.127507 5.512118 6.055106 7.034304 6.055314 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.494709 1.089886 0.000000 9 C 3.453661 1.457310 2.181924 0.000000 10 C 3.940080 2.500155 3.474088 1.459738 0.000000 11 C 5.303950 3.753395 4.621078 2.452305 1.374342 12 H 6.025877 4.249947 4.960329 2.816635 2.178142 13 H 5.914960 4.616338 5.555753 3.435673 2.146311 14 C 4.600989 2.469456 2.684260 1.374325 2.452434 15 H 4.778960 2.714881 2.486092 2.146250 3.435609 16 H 5.561178 3.447346 3.696613 2.178061 2.816693 17 S 5.688765 3.903762 4.402405 2.766459 2.766041 18 O 5.361451 3.955584 4.450026 3.248699 3.248331 19 O 7.034595 5.128038 5.512910 3.879547 3.879140 11 12 13 14 15 11 C 0.000000 12 H 1.085924 0.000000 13 H 1.084056 1.796593 0.000000 14 C 2.826070 2.711760 3.887164 0.000000 15 H 3.886837 3.741576 4.930413 1.083968 0.000000 16 H 2.711873 2.184961 3.741880 1.085799 1.796605 17 S 2.366846 2.478051 2.967642 2.368452 2.968844 18 O 3.214211 3.677388 3.603843 3.215626 3.604807 19 O 3.101003 2.735122 3.573796 3.102532 3.575224 16 17 18 19 16 H 0.000000 17 S 2.479413 0.000000 18 O 3.678467 1.423938 0.000000 19 O 2.736704 1.425759 2.567456 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 -1.801784 -1.413710 -0.059511 2 1 0 -1.783828 -2.503452 -0.060372 3 6 0 -2.853244 -0.724640 0.445891 4 1 0 -3.719996 -1.232902 0.867185 5 6 0 -2.853552 0.723351 0.446733 6 1 0 -3.720494 1.230748 0.868694 7 6 0 -1.802437 1.413459 -0.057931 8 1 0 -1.784894 2.503203 -0.057527 9 6 0 -0.656636 0.730310 -0.644616 10 6 0 -0.656251 -0.729428 -0.645359 11 6 0 0.485568 -1.412002 -0.990553 12 1 0 1.178065 -1.090871 -1.762922 13 1 0 0.602230 -2.464407 -0.758154 14 6 0 0.484488 1.414068 -0.989698 15 1 0 0.600926 2.466005 -0.755478 16 1 0 1.177032 1.094090 -1.762326 17 16 0 1.811083 -0.000217 0.370269 18 8 0 1.424171 -0.001044 1.740633 19 8 0 3.125420 0.000119 -0.182276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056336 0.7009067 0.6544396 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7026264489 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000866 -0.000024 -0.000171 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) = 0.400192331608E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015926 -0.000001686 0.000022848 2 1 0.000001363 -0.000000863 -0.000002363 3 6 -0.000002813 -0.000023850 0.000000077 4 1 0.000000636 0.000000884 -0.000001734 5 6 -0.000016185 0.000024951 -0.000007241 6 1 0.000001230 0.000000532 0.000000943 7 6 0.000022635 0.000009573 0.000008366 8 1 -0.000003112 -0.000000915 -0.000001277 9 6 0.000003367 -0.000028110 0.000009024 10 6 -0.000014237 -0.000012549 -0.000028441 11 6 0.000059588 0.000062005 -0.000027541 12 1 -0.000041234 0.000008981 0.000034777 13 1 -0.000000626 -0.000009267 0.000010773 14 6 0.000047135 0.000025747 -0.000131305 15 1 -0.000008474 -0.000033344 0.000037949 16 1 0.000000529 0.000010726 0.000035372 17 16 -0.000042571 -0.000037110 0.000034124 18 8 -0.000016885 0.000002663 0.000017543 19 8 -0.000006270 0.000001634 -0.000011895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131305 RMS 0.000028298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054372 RMS 0.000014992 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05146 0.00534 0.00872 0.00923 0.00997 Eigenvalues --- 0.01114 0.01255 0.01560 0.02000 0.02188 Eigenvalues --- 0.02337 0.02413 0.02566 0.02598 0.02824 Eigenvalues --- 0.03080 0.04145 0.04702 0.04937 0.05155 Eigenvalues --- 0.06092 0.06671 0.07504 0.07737 0.09992 Eigenvalues --- 0.10654 0.10864 0.11029 0.12657 0.14248 Eigenvalues --- 0.14991 0.15999 0.16172 0.25060 0.25247 Eigenvalues --- 0.26231 0.26398 0.27011 0.27216 0.27687 Eigenvalues --- 0.28064 0.31152 0.36996 0.43871 0.45759 Eigenvalues --- 0.49441 0.52069 0.58641 0.61627 0.66639 Eigenvalues --- 0.73646 Eigenvectors required to have negative eigenvalues: R15 R18 D29 D26 D34 1 -0.57611 -0.56417 0.22928 0.21063 -0.19447 D31 A31 R10 R11 D47 1 -0.17586 0.12526 -0.12377 0.10596 -0.10147 RFO step: Lambda0=4.829114915D-08 Lambda=-2.90183946D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042938 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R2 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56043 R3 2.75389 -0.00002 0.00000 0.00001 0.00001 2.75389 R4 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R5 2.73631 -0.00002 0.00000 -0.00002 -0.00002 2.73629 R6 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R7 2.56041 0.00001 0.00000 0.00002 0.00002 2.56043 R8 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R9 2.75392 -0.00001 0.00000 -0.00003 -0.00003 2.75389 R10 2.75851 0.00003 0.00000 0.00009 0.00009 2.75859 R11 2.59710 0.00000 0.00000 -0.00001 -0.00001 2.59709 R12 2.59713 0.00002 0.00000 -0.00004 -0.00004 2.59709 R13 2.05210 0.00000 0.00000 -0.00008 -0.00008 2.05202 R14 2.04857 -0.00001 0.00000 -0.00011 -0.00011 2.04845 R15 4.47269 0.00000 0.00000 0.00178 0.00178 4.47448 R16 2.04840 0.00002 0.00000 0.00008 0.00008 2.04848 R17 2.05186 0.00003 0.00000 0.00017 0.00017 2.05203 R18 4.47573 -0.00005 0.00000 -0.00109 -0.00109 4.47464 R19 2.69085 -0.00001 0.00000 -0.00002 -0.00002 2.69084 R20 2.69429 -0.00001 0.00000 -0.00004 -0.00004 2.69425 A1 2.11950 0.00000 0.00000 0.00001 0.00001 2.11950 A2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A3 2.11901 0.00001 0.00000 0.00001 0.00001 2.11902 A4 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A5 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A6 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 A7 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A8 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A9 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A10 2.11955 -0.00001 0.00000 -0.00005 -0.00005 2.11950 A11 2.11898 0.00001 0.00000 0.00004 0.00004 2.11902 A12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A13 2.05917 -0.00001 0.00000 -0.00005 -0.00005 2.05912 A14 2.11845 -0.00001 0.00000 0.00009 0.00009 2.11854 A15 2.09114 0.00002 0.00000 -0.00005 -0.00005 2.09109 A16 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A17 2.11863 -0.00002 0.00000 -0.00012 -0.00012 2.11851 A18 2.09094 0.00002 0.00000 0.00015 0.00015 2.09109 A19 2.16710 -0.00002 0.00000 -0.00021 -0.00021 2.16689 A20 2.11498 0.00002 0.00000 0.00022 0.00022 2.11519 A21 1.59542 -0.00005 0.00000 -0.00068 -0.00068 1.59475 A22 1.95082 0.00000 0.00000 0.00015 0.00015 1.95096 A23 1.44588 0.00004 0.00000 0.00010 0.00010 1.44598 A24 1.97745 0.00003 0.00000 0.00013 0.00013 1.97758 A25 2.11502 0.00001 0.00000 0.00012 0.00012 2.11515 A26 2.16717 -0.00001 0.00000 -0.00021 -0.00021 2.16696 A27 1.59460 -0.00003 0.00000 0.00009 0.00009 1.59469 A28 1.95113 -0.00001 0.00000 -0.00014 -0.00014 1.95099 A29 1.97714 0.00004 0.00000 0.00041 0.00041 1.97755 A30 1.44584 0.00002 0.00000 0.00012 0.00012 1.44596 A31 1.27904 0.00005 0.00000 -0.00004 -0.00004 1.27900 A32 1.98319 -0.00002 0.00000 -0.00020 -0.00020 1.98299 A33 1.86878 -0.00001 0.00000 0.00014 0.00014 1.86891 A34 1.98313 -0.00002 0.00000 -0.00031 -0.00031 1.98282 A35 1.86886 0.00000 0.00000 0.00019 0.00019 1.86905 A36 2.24394 0.00001 0.00000 0.00014 0.00014 2.24408 D1 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00301 D2 3.13356 0.00000 0.00000 -0.00005 -0.00005 3.13351 D3 3.12060 0.00000 0.00000 0.00005 0.00005 3.12065 D4 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02601 D5 -3.13358 0.00000 0.00000 0.00018 0.00018 -3.13340 D6 -0.17455 0.00001 0.00000 0.00045 0.00045 -0.17410 D7 0.02528 0.00000 0.00000 0.00011 0.00011 0.02538 D8 2.98430 0.00001 0.00000 0.00038 0.00038 2.98468 D9 -3.13665 0.00000 0.00000 -0.00009 -0.00009 -3.13674 D10 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D11 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D12 3.13681 0.00000 0.00000 -0.00012 -0.00012 3.13668 D13 -3.13354 0.00000 0.00000 0.00004 0.00004 -3.13350 D14 0.02600 0.00000 0.00000 0.00003 0.00003 0.02603 D15 0.00300 0.00000 0.00000 0.00003 0.00003 0.00302 D16 -3.12065 0.00000 0.00000 0.00002 0.00002 -3.12063 D17 -0.02544 0.00000 0.00000 0.00010 0.00010 -0.02534 D18 -2.98493 0.00001 0.00000 0.00018 0.00018 -2.98476 D19 3.13335 0.00000 0.00000 0.00010 0.00010 3.13345 D20 0.17386 0.00000 0.00000 0.00017 0.00017 0.17404 D21 0.00013 0.00000 0.00000 -0.00017 -0.00017 -0.00004 D22 -2.96189 -0.00001 0.00000 -0.00040 -0.00040 -2.96229 D23 2.96257 -0.00001 0.00000 -0.00023 -0.00023 2.96234 D24 0.00055 -0.00001 0.00000 -0.00046 -0.00046 0.00009 D25 0.09596 -0.00002 0.00000 -0.00096 -0.00096 0.09499 D26 -2.68385 0.00000 0.00000 -0.00014 -0.00014 -2.68399 D27 2.16347 0.00000 0.00000 -0.00036 -0.00036 2.16311 D28 -2.86025 -0.00002 0.00000 -0.00089 -0.00089 -2.86114 D29 0.64313 0.00001 0.00000 -0.00006 -0.00006 0.64306 D30 -0.79274 0.00001 0.00000 -0.00028 -0.00028 -0.79303 D31 2.68371 -0.00002 0.00000 0.00025 0.00025 2.68397 D32 -0.09453 -0.00001 0.00000 -0.00031 -0.00031 -0.09484 D33 -2.16298 -0.00001 0.00000 -0.00007 -0.00007 -2.16305 D34 -0.64372 -0.00002 0.00000 0.00051 0.00051 -0.64321 D35 2.86123 0.00000 0.00000 -0.00005 -0.00005 2.86117 D36 0.79277 0.00000 0.00000 0.00019 0.00019 0.79296 D37 -0.87923 0.00000 0.00000 -0.00026 -0.00026 -0.87949 D38 1.02294 0.00000 0.00000 -0.00058 -0.00058 1.02236 D39 -2.68058 -0.00001 0.00000 -0.00042 -0.00042 -2.68100 D40 1.28967 -0.00001 0.00000 -0.00039 -0.00039 1.28928 D41 -3.09135 -0.00001 0.00000 -0.00071 -0.00071 -3.09206 D42 -0.51169 -0.00002 0.00000 -0.00054 -0.00054 -0.51223 D43 -3.06198 0.00000 0.00000 -0.00018 -0.00018 -3.06215 D44 -1.15981 0.00000 0.00000 -0.00050 -0.00050 -1.16031 D45 1.41985 -0.00001 0.00000 -0.00034 -0.00034 1.41951 D46 0.87931 0.00000 0.00000 0.00020 0.00020 0.87951 D47 -1.02292 0.00000 0.00000 0.00038 0.00038 -1.02254 D48 2.68056 0.00001 0.00000 0.00029 0.00029 2.68086 D49 3.06157 0.00000 0.00000 0.00052 0.00052 3.06209 D50 1.15933 0.00000 0.00000 0.00070 0.00070 1.16003 D51 -1.42037 0.00001 0.00000 0.00062 0.00062 -1.41975 D52 -1.28977 0.00001 0.00000 0.00043 0.00043 -1.28934 D53 3.09118 0.00001 0.00000 0.00061 0.00061 3.09180 D54 0.51148 0.00001 0.00000 0.00053 0.00053 0.51201 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.209460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803152 1.414490 0.082493 2 1 0 -1.783471 2.504117 0.096064 3 6 0 -2.850230 0.733060 -0.441994 4 1 0 -3.711624 1.247608 -0.866640 5 6 0 -2.852801 -0.714812 -0.459528 6 1 0 -3.716010 -1.215866 -0.896444 7 6 0 -1.808154 -1.412454 0.048231 8 1 0 -1.792344 -2.502154 0.035403 9 6 0 -0.667564 -0.738089 0.654858 10 6 0 -0.664993 0.721585 0.672570 11 6 0 0.473883 1.398416 1.038102 12 1 0 1.157526 1.066943 1.813923 13 1 0 0.594735 2.453190 0.819262 14 6 0 0.468876 -1.427595 1.003909 15 1 0 0.586012 -2.477174 0.759492 16 1 0 1.153695 -1.117445 1.787478 17 16 0 1.811477 -0.000598 -0.325729 18 8 0 1.438213 0.016524 -1.699758 19 8 0 3.120154 -0.009600 0.239966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089889 0.000000 3 C 1.354919 2.136381 0.000000 4 H 2.137982 2.494671 1.089534 0.000000 5 C 2.435051 3.437099 1.447980 2.180461 0.000000 6 H 3.396486 4.307905 2.180461 2.463658 1.089533 7 C 2.827156 3.916941 2.435051 3.396486 1.354921 8 H 3.916942 5.006646 3.437098 4.307904 2.136379 9 C 2.500151 3.474104 2.851560 3.940082 2.453091 10 C 1.457297 2.181920 2.453089 3.453669 2.851558 11 C 2.469481 2.684336 3.699069 4.601006 4.216095 12 H 3.447354 3.696751 4.611154 5.561176 4.942261 13 H 2.715067 2.486257 4.051839 4.779165 4.853560 14 C 3.753473 4.621213 4.216103 5.303984 3.699086 15 H 4.616436 5.555884 4.853549 5.915065 4.051835 16 H 4.249777 4.960195 4.942300 6.025707 4.611199 17 S 3.903161 4.401723 4.720518 5.688168 4.720540 18 O 3.954386 4.448859 4.526161 5.360082 4.526127 19 O 5.127550 5.512261 6.054923 7.034084 6.054982 6 7 8 9 10 6 H 0.000000 7 C 2.137983 0.000000 8 H 2.494668 1.089890 0.000000 9 C 3.453669 1.457296 2.181921 0.000000 10 C 3.940079 2.500147 3.474103 1.459783 0.000000 11 C 5.303975 3.753469 4.621216 2.452434 1.374320 12 H 6.025667 4.249745 4.960173 2.816474 2.177965 13 H 5.915078 4.616446 5.555900 3.435796 2.146367 14 C 4.601026 2.469497 2.684361 1.374318 2.452431 15 H 4.779166 2.715061 2.486264 2.146351 3.435786 16 H 5.561219 3.447399 3.696800 2.178009 2.816500 17 S 5.688208 3.903193 4.401787 2.766060 2.766054 18 O 5.360048 3.954282 4.448710 3.247761 3.247850 19 O 7.034177 5.127669 5.512468 3.879386 3.879319 11 12 13 14 15 11 C 0.000000 12 H 1.085882 0.000000 13 H 1.083995 1.796598 0.000000 14 C 2.826222 2.711657 3.887214 0.000000 15 H 3.887209 3.741553 4.930735 1.084010 0.000000 16 H 2.711690 2.184551 3.741566 1.085887 1.796631 17 S 2.367791 2.478993 2.968593 2.367875 2.968653 18 O 3.214877 3.678059 3.604755 3.214795 3.604537 19 O 3.101980 2.736457 3.574725 3.102192 3.575011 16 17 18 19 16 H 0.000000 17 S 2.479045 0.000000 18 O 3.677995 1.423929 0.000000 19 O 2.736617 1.425737 2.567515 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 -1.801860 -1.413604 -0.058685 2 1 0 -1.784081 -2.503348 -0.058814 3 6 0 -2.853116 -0.724017 0.446424 4 1 0 -3.719892 -1.231856 0.868185 5 6 0 -2.853156 0.723963 0.446346 6 1 0 -3.719971 1.231802 0.868024 7 6 0 -1.801920 1.413552 -0.058809 8 1 0 -1.784202 2.503298 -0.059049 9 6 0 -0.656280 0.729866 -0.645148 10 6 0 -0.656261 -0.729917 -0.645105 11 6 0 0.485126 -1.413134 -0.990368 12 1 0 1.177510 -1.092317 -1.762909 13 1 0 0.601691 -2.465378 -0.757473 14 6 0 0.485059 1.413088 -0.990550 15 1 0 0.601587 2.465357 -0.757676 16 1 0 1.177498 1.092234 -1.763034 17 16 0 1.810924 0.000025 0.370394 18 8 0 1.423198 0.000268 1.740520 19 8 0 3.125492 -0.000141 -0.181544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054328 0.7010052 0.6545368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7067661293 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 0.000039 0.000056 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) = 0.400177500450E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002647 -0.000003218 0.000005442 2 1 -0.000000839 0.000000238 -0.000000581 3 6 -0.000002488 -0.000005853 -0.000000086 4 1 0.000000423 0.000000018 -0.000000175 5 6 0.000000315 0.000005650 0.000000786 6 1 0.000000430 -0.000000223 -0.000000878 7 6 0.000001924 0.000001961 0.000004050 8 1 -0.000000243 0.000000083 -0.000000720 9 6 0.000007297 -0.000014097 0.000002253 10 6 0.000006372 0.000017588 -0.000014183 11 6 0.000018671 -0.000005335 -0.000030960 12 1 -0.000005103 0.000004675 0.000018154 13 1 -0.000005132 0.000007894 0.000008889 14 6 0.000023806 0.000000035 -0.000043140 15 1 -0.000004894 -0.000002714 0.000014689 16 1 -0.000012276 -0.000005428 0.000014237 17 16 -0.000019175 -0.000002046 0.000022998 18 8 -0.000011585 0.000001624 0.000006675 19 8 -0.000000151 -0.000000851 -0.000007449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043140 RMS 0.000011107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023112 RMS 0.000006877 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04603 0.00559 0.00763 0.00903 0.00953 Eigenvalues --- 0.01092 0.01254 0.01565 0.01998 0.02185 Eigenvalues --- 0.02322 0.02415 0.02550 0.02597 0.02823 Eigenvalues --- 0.03081 0.04139 0.04739 0.04890 0.05253 Eigenvalues --- 0.06096 0.06527 0.07491 0.07728 0.09994 Eigenvalues --- 0.10654 0.10864 0.11029 0.12662 0.14196 Eigenvalues --- 0.14991 0.15885 0.16170 0.25057 0.25247 Eigenvalues --- 0.26227 0.26398 0.26993 0.27229 0.27686 Eigenvalues --- 0.28064 0.31172 0.36896 0.43871 0.45758 Eigenvalues --- 0.49441 0.52069 0.58641 0.61627 0.66635 Eigenvalues --- 0.73669 Eigenvectors required to have negative eigenvalues: R18 R15 D29 D26 D34 1 -0.58165 -0.55102 0.24638 0.22301 -0.19038 D31 R10 A31 R11 R12 1 -0.17161 -0.12618 0.10780 0.10730 0.10063 RFO step: Lambda0=8.272478969D-09 Lambda=-6.82727214D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034873 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R2 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56041 R3 2.75389 0.00000 0.00000 0.00000 0.00000 2.75389 R4 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R5 2.73629 -0.00001 0.00000 0.00001 0.00001 2.73629 R6 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R7 2.56043 0.00000 0.00000 -0.00002 -0.00002 2.56041 R8 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R9 2.75389 0.00000 0.00000 0.00000 0.00000 2.75389 R10 2.75859 0.00002 0.00000 0.00006 0.00006 2.75865 R11 2.59709 0.00000 0.00000 -0.00002 -0.00002 2.59707 R12 2.59709 0.00000 0.00000 -0.00003 -0.00003 2.59706 R13 2.05202 0.00001 0.00000 0.00002 0.00002 2.05204 R14 2.04845 0.00001 0.00000 0.00001 0.00001 2.04846 R15 4.47448 -0.00001 0.00000 0.00026 0.00026 4.47474 R16 2.04848 0.00000 0.00000 -0.00002 -0.00002 2.04846 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47464 -0.00001 0.00000 0.00002 0.00002 4.47466 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R20 2.69425 0.00000 0.00000 -0.00003 -0.00003 2.69422 A1 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11950 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11902 0.00000 0.00000 0.00001 0.00001 2.11903 A4 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A5 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A6 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A7 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A8 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A9 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A10 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A11 2.11902 0.00000 0.00000 0.00000 0.00000 2.11902 A12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A13 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A14 2.11854 -0.00001 0.00000 0.00001 0.00001 2.11855 A15 2.09109 0.00001 0.00000 0.00001 0.00001 2.09109 A16 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 A17 2.11851 0.00000 0.00000 0.00004 0.00004 2.11855 A18 2.09109 0.00001 0.00000 0.00001 0.00001 2.09110 A19 2.16689 0.00000 0.00000 -0.00005 -0.00005 2.16683 A20 2.11519 0.00000 0.00000 0.00003 0.00003 2.11522 A21 1.59475 -0.00002 0.00000 -0.00031 -0.00031 1.59444 A22 1.95096 0.00000 0.00000 0.00000 0.00000 1.95097 A23 1.44598 0.00002 0.00000 0.00016 0.00016 1.44614 A24 1.97758 0.00002 0.00000 0.00023 0.00023 1.97782 A25 2.11515 0.00000 0.00000 0.00006 0.00006 2.11520 A26 2.16696 0.00000 0.00000 -0.00011 -0.00011 2.16685 A27 1.59469 -0.00002 0.00000 -0.00021 -0.00021 1.59449 A28 1.95099 0.00000 0.00000 -0.00004 -0.00004 1.95095 A29 1.97755 0.00002 0.00000 0.00028 0.00028 1.97782 A30 1.44596 0.00002 0.00000 0.00018 0.00018 1.44613 A31 1.27900 0.00002 0.00000 -0.00003 -0.00003 1.27897 A32 1.98299 -0.00001 0.00000 -0.00036 -0.00036 1.98263 A33 1.86891 0.00000 0.00000 0.00029 0.00029 1.86920 A34 1.98282 -0.00001 0.00000 -0.00027 -0.00027 1.98255 A35 1.86905 0.00000 0.00000 0.00023 0.00023 1.86927 A36 2.24408 0.00001 0.00000 0.00010 0.00010 2.24418 D1 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D2 3.13351 0.00000 0.00000 -0.00003 -0.00003 3.13348 D3 3.12065 0.00000 0.00000 0.00004 0.00004 3.12069 D4 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D5 -3.13340 0.00000 0.00000 0.00008 0.00008 -3.13332 D6 -0.17410 0.00000 0.00000 0.00026 0.00026 -0.17384 D7 0.02538 0.00000 0.00000 0.00004 0.00004 0.02542 D8 2.98468 0.00000 0.00000 0.00022 0.00022 2.98490 D9 -3.13674 0.00000 0.00000 -0.00001 -0.00001 -3.13675 D10 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D11 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D12 3.13668 0.00000 0.00000 -0.00004 -0.00004 3.13664 D13 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13349 D14 0.02603 0.00000 0.00000 -0.00002 -0.00002 0.02601 D15 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D16 -3.12063 0.00000 0.00000 -0.00004 -0.00004 -3.12067 D17 -0.02534 0.00000 0.00000 0.00007 0.00007 -0.02527 D18 -2.98476 0.00000 0.00000 0.00001 0.00001 -2.98475 D19 3.13345 0.00000 0.00000 0.00004 0.00004 3.13349 D20 0.17404 0.00000 0.00000 -0.00002 -0.00002 0.17401 D21 -0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D22 -2.96229 0.00000 0.00000 -0.00026 -0.00026 -2.96255 D23 2.96234 0.00000 0.00000 -0.00002 -0.00002 2.96233 D24 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00011 D25 0.09499 -0.00001 0.00000 -0.00028 -0.00028 0.09471 D26 -2.68399 0.00001 0.00000 0.00001 0.00001 -2.68398 D27 2.16311 0.00000 0.00000 -0.00007 -0.00007 2.16304 D28 -2.86114 0.00000 0.00000 -0.00035 -0.00035 -2.86149 D29 0.64306 0.00001 0.00000 -0.00005 -0.00005 0.64301 D30 -0.79303 0.00000 0.00000 -0.00013 -0.00013 -0.79316 D31 2.68397 -0.00001 0.00000 0.00015 0.00015 2.68412 D32 -0.09484 0.00000 0.00000 0.00022 0.00022 -0.09462 D33 -2.16305 0.00000 0.00000 0.00014 0.00014 -2.16291 D34 -0.64321 -0.00001 0.00000 0.00034 0.00034 -0.64287 D35 2.86117 0.00000 0.00000 0.00040 0.00040 2.86157 D36 0.79296 0.00000 0.00000 0.00032 0.00032 0.79328 D37 -0.87949 0.00000 0.00000 -0.00029 -0.00029 -0.87977 D38 1.02236 0.00000 0.00000 -0.00054 -0.00054 1.02182 D39 -2.68100 -0.00001 0.00000 -0.00045 -0.00045 -2.68145 D40 1.28928 0.00000 0.00000 -0.00031 -0.00031 1.28898 D41 -3.09206 0.00000 0.00000 -0.00056 -0.00056 -3.09261 D42 -0.51223 -0.00001 0.00000 -0.00047 -0.00047 -0.51270 D43 -3.06215 0.00000 0.00000 -0.00023 -0.00023 -3.06238 D44 -1.16031 0.00000 0.00000 -0.00048 -0.00048 -1.16079 D45 1.41951 0.00000 0.00000 -0.00040 -0.00040 1.41912 D46 0.87951 0.00000 0.00000 0.00022 0.00022 0.87974 D47 -1.02254 0.00000 0.00000 0.00058 0.00058 -1.02196 D48 2.68086 0.00001 0.00000 0.00047 0.00047 2.68133 D49 3.06209 0.00000 0.00000 0.00027 0.00027 3.06235 D50 1.16003 0.00000 0.00000 0.00063 0.00063 1.16066 D51 -1.41975 0.00000 0.00000 0.00052 0.00052 -1.41924 D52 -1.28934 0.00000 0.00000 0.00031 0.00031 -1.28903 D53 3.09180 0.00000 0.00000 0.00067 0.00067 3.09247 D54 0.51201 0.00001 0.00000 0.00056 0.00056 0.51257 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002183 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.999980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802993 1.414490 0.082358 2 1 0 -1.783288 2.504119 0.095837 3 6 0 -2.850033 0.733052 -0.442177 4 1 0 -3.711371 1.247590 -0.866949 5 6 0 -2.852635 -0.714825 -0.459627 6 1 0 -3.715824 -1.215878 -0.896587 7 6 0 -1.808049 -1.412463 0.048236 8 1 0 -1.792262 -2.502165 0.035460 9 6 0 -0.667465 -0.738098 0.654878 10 6 0 -0.664888 0.721606 0.672566 11 6 0 0.473875 1.398435 1.038403 12 1 0 1.157429 1.066772 1.814234 13 1 0 0.594664 2.453296 0.819915 14 6 0 0.468928 -1.427608 1.004033 15 1 0 0.585994 -2.477264 0.759953 16 1 0 1.153645 -1.117338 1.787647 17 16 0 1.811231 -0.000583 -0.325895 18 8 0 1.437058 0.016684 -1.699676 19 8 0 3.120213 -0.009673 0.239052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 C 1.354912 2.136371 0.000000 4 H 2.137977 2.494659 1.089534 0.000000 5 C 2.435051 3.437098 1.447985 2.180462 0.000000 6 H 3.396482 4.307897 2.180462 2.463651 1.089534 7 C 2.827163 3.916950 2.435051 3.396481 1.354911 8 H 3.916950 5.006656 3.437098 4.307898 2.136372 9 C 2.500167 3.474127 2.851564 3.940086 2.453086 10 C 1.457298 2.181923 2.453088 3.453668 2.851567 11 C 2.469495 2.684353 3.699083 4.601022 4.216115 12 H 3.447377 3.696847 4.611129 5.561174 4.942180 13 H 2.715119 2.486268 4.051920 4.779245 4.853668 14 C 3.753483 4.621231 4.216098 5.303976 3.699073 15 H 4.616508 5.555963 4.853610 5.915124 4.051881 16 H 4.249691 4.960116 4.942216 6.025625 4.611132 17 S 3.902784 4.401359 4.720077 5.687690 4.720135 18 O 3.953155 4.447677 4.524781 5.358627 4.524853 19 O 5.127451 5.512166 6.054713 7.033810 6.054775 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.494662 1.089890 0.000000 9 C 3.453666 1.457297 2.181921 0.000000 10 C 3.940089 2.500171 3.474129 1.459813 0.000000 11 C 5.303998 3.753499 4.621250 2.452452 1.374305 12 H 6.025582 4.249637 4.960042 2.816363 2.177931 13 H 5.915195 4.616559 5.556022 3.435870 2.146377 14 C 4.601015 2.469494 2.684359 1.374309 2.452454 15 H 4.779211 2.715102 2.486284 2.146369 3.435857 16 H 5.561165 3.447359 3.696792 2.177942 2.816413 17 S 5.687792 3.902892 4.401550 2.765823 2.765800 18 O 5.358764 3.953274 4.447898 3.246943 3.246941 19 O 7.033919 5.127572 5.512383 3.879435 3.879393 11 12 13 14 15 11 C 0.000000 12 H 1.085892 0.000000 13 H 1.084001 1.796614 0.000000 14 C 2.826257 2.711529 3.887303 0.000000 15 H 3.887307 3.741422 4.930933 1.084001 0.000000 16 H 2.711563 2.184275 3.741443 1.085889 1.796603 17 S 2.367928 2.479285 2.968912 2.367886 2.968875 18 O 3.214659 3.678103 3.604864 3.214545 3.604701 19 O 3.102392 2.737234 3.575194 3.102426 3.575278 16 17 18 19 16 H 0.000000 17 S 2.479238 0.000000 18 O 3.678010 1.423931 0.000000 19 O 2.737235 1.425721 2.567562 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 -1.801617 -1.413598 -0.058756 2 1 0 -1.783810 -2.503343 -0.058877 3 6 0 -2.852840 -0.724045 0.446447 4 1 0 -3.719562 -1.231908 0.868292 5 6 0 -2.852915 0.723940 0.446396 6 1 0 -3.719715 1.231743 0.868152 7 6 0 -1.801739 1.413566 -0.058807 8 1 0 -1.784048 2.503313 -0.059017 9 6 0 -0.656100 0.729928 -0.645207 10 6 0 -0.656069 -0.729885 -0.645251 11 6 0 0.485211 -1.413072 -0.990865 12 1 0 1.177511 -1.092003 -1.763392 13 1 0 0.601721 -2.465424 -0.758403 14 6 0 0.485193 1.413185 -0.990656 15 1 0 0.601648 2.465509 -0.758040 16 1 0 1.177535 1.092272 -1.763206 17 16 0 1.810755 -0.000001 0.370475 18 8 0 1.422115 -0.000010 1.740343 19 8 0 3.125623 -0.000024 -0.180707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7011104 0.6546350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124267027 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000045 -0.000001 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) = 0.400174173399E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005353 0.000002306 0.000003566 2 1 -0.000000469 0.000000009 0.000000583 3 6 -0.000004107 -0.000006007 -0.000002868 4 1 -0.000000219 0.000000126 0.000000367 5 6 -0.000005373 0.000006152 -0.000001936 6 1 0.000000175 -0.000000082 -0.000000263 7 6 0.000005855 -0.000002039 0.000002449 8 1 -0.000000039 -0.000000097 -0.000000720 9 6 0.000002405 -0.000011472 0.000000419 10 6 0.000001837 0.000011458 0.000001702 11 6 0.000002138 -0.000004002 -0.000015809 12 1 -0.000000467 0.000006007 0.000004361 13 1 -0.000000565 0.000000219 0.000001753 14 6 0.000001414 0.000003070 -0.000012627 15 1 -0.000000913 -0.000001667 0.000002130 16 1 0.000000140 -0.000004136 0.000004779 17 16 -0.000006484 0.000000098 0.000015662 18 8 -0.000002724 0.000000662 0.000000694 19 8 0.000002043 -0.000000606 -0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015809 RMS 0.000004895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012133 RMS 0.000002711 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04505 0.00559 0.00752 0.00934 0.00949 Eigenvalues --- 0.01083 0.01259 0.01570 0.01998 0.02186 Eigenvalues --- 0.02326 0.02412 0.02549 0.02600 0.02824 Eigenvalues --- 0.03079 0.04138 0.04693 0.04741 0.05334 Eigenvalues --- 0.06097 0.06484 0.07474 0.07717 0.09993 Eigenvalues --- 0.10654 0.10863 0.11029 0.12661 0.14143 Eigenvalues --- 0.14991 0.15778 0.16169 0.25055 0.25247 Eigenvalues --- 0.26221 0.26398 0.26986 0.27230 0.27684 Eigenvalues --- 0.28064 0.31136 0.36782 0.43871 0.45756 Eigenvalues --- 0.49441 0.52070 0.58641 0.61627 0.66628 Eigenvalues --- 0.73680 Eigenvectors required to have negative eigenvalues: R18 R15 D29 D26 D34 1 -0.58490 -0.54611 0.24870 0.22700 -0.18303 D31 R10 R11 A31 R12 1 -0.16845 -0.12824 0.10800 0.10330 0.10105 RFO step: Lambda0=8.230495521D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R2 2.56041 0.00001 0.00000 0.00001 0.00001 2.56042 R3 2.75389 0.00000 0.00000 0.00000 0.00000 2.75389 R4 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R5 2.73629 0.00000 0.00000 -0.00001 -0.00001 2.73629 R6 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R7 2.56041 0.00001 0.00000 0.00001 0.00001 2.56042 R8 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R9 2.75389 0.00000 0.00000 0.00000 0.00000 2.75389 R10 2.75865 0.00001 0.00000 0.00003 0.00003 2.75868 R11 2.59707 0.00000 0.00000 -0.00002 -0.00002 2.59705 R12 2.59706 0.00000 0.00000 -0.00001 -0.00001 2.59705 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04846 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47474 -0.00001 0.00000 0.00003 0.00003 4.47476 R16 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47466 0.00000 0.00000 0.00006 0.00006 4.47472 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 A1 2.11950 0.00000 0.00000 0.00000 0.00000 2.11949 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A4 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A5 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A7 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A8 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A9 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A10 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A11 2.11902 0.00000 0.00000 0.00001 0.00001 2.11903 A12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A13 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05910 A14 2.11855 0.00000 0.00000 -0.00001 -0.00001 2.11854 A15 2.09109 0.00000 0.00000 0.00001 0.00001 2.09111 A16 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A17 2.11855 0.00000 0.00000 -0.00001 -0.00001 2.11854 A18 2.09110 0.00000 0.00000 0.00001 0.00001 2.09111 A19 2.16683 0.00000 0.00000 0.00004 0.00004 2.16687 A20 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59444 -0.00001 0.00000 -0.00003 -0.00003 1.59441 A22 1.95097 0.00000 0.00000 -0.00004 -0.00004 1.95093 A23 1.44614 0.00000 0.00000 0.00003 0.00003 1.44617 A24 1.97782 0.00000 0.00000 0.00004 0.00004 1.97785 A25 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A26 2.16685 0.00000 0.00000 0.00002 0.00002 2.16687 A27 1.59449 -0.00001 0.00000 -0.00005 -0.00005 1.59444 A28 1.95095 0.00000 0.00000 -0.00002 -0.00002 1.95094 A29 1.97782 0.00000 0.00000 0.00005 0.00005 1.97787 A30 1.44613 0.00000 0.00000 0.00002 0.00002 1.44615 A31 1.27897 0.00001 0.00000 0.00001 0.00001 1.27898 A32 1.98263 -0.00001 0.00000 -0.00012 -0.00012 1.98251 A33 1.86920 0.00000 0.00000 0.00012 0.00012 1.86932 A34 1.98255 -0.00001 0.00000 -0.00006 -0.00006 1.98249 A35 1.86927 0.00000 0.00000 0.00007 0.00007 1.86935 A36 2.24418 0.00000 0.00000 0.00000 0.00000 2.24418 D1 -0.00302 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D2 3.13348 0.00000 0.00000 -0.00001 -0.00001 3.13347 D3 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D4 -0.02600 0.00000 0.00000 -0.00001 -0.00001 -0.02601 D5 -3.13332 0.00000 0.00000 -0.00004 -0.00004 -3.13335 D6 -0.17384 0.00000 0.00000 -0.00003 -0.00003 -0.17387 D7 0.02542 0.00000 0.00000 -0.00003 -0.00003 0.02539 D8 2.98490 0.00000 0.00000 -0.00003 -0.00003 2.98487 D9 -3.13675 0.00000 0.00000 0.00003 0.00003 -3.13672 D10 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D11 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D12 3.13664 0.00000 0.00000 0.00003 0.00003 3.13667 D13 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D14 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D15 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D16 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12067 D17 -0.02527 0.00000 0.00000 -0.00004 -0.00004 -0.02531 D18 -2.98475 0.00000 0.00000 -0.00002 -0.00002 -2.98477 D19 3.13349 0.00000 0.00000 -0.00005 -0.00005 3.13344 D20 0.17401 0.00000 0.00000 -0.00003 -0.00003 0.17398 D21 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D22 -2.96255 0.00000 0.00000 0.00005 0.00005 -2.96250 D23 2.96233 0.00000 0.00000 0.00004 0.00004 2.96236 D24 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D25 0.09471 0.00000 0.00000 -0.00008 -0.00008 0.09463 D26 -2.68398 0.00000 0.00000 -0.00007 -0.00007 -2.68405 D27 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16298 D28 -2.86149 0.00000 0.00000 -0.00005 -0.00005 -2.86154 D29 0.64301 0.00000 0.00000 -0.00005 -0.00005 0.64296 D30 -0.79316 0.00000 0.00000 -0.00003 -0.00003 -0.79320 D31 2.68412 0.00000 0.00000 -0.00002 -0.00002 2.68411 D32 -0.09462 0.00000 0.00000 0.00002 0.00002 -0.09460 D33 -2.16291 0.00000 0.00000 0.00000 0.00000 -2.16292 D34 -0.64287 0.00000 0.00000 -0.00001 -0.00001 -0.64288 D35 2.86157 0.00000 0.00000 0.00002 0.00002 2.86160 D36 0.79328 0.00000 0.00000 0.00000 0.00000 0.79328 D37 -0.87977 0.00000 0.00000 -0.00001 -0.00001 -0.87978 D38 1.02182 0.00000 0.00000 -0.00006 -0.00006 1.02176 D39 -2.68145 0.00000 0.00000 -0.00007 -0.00007 -2.68152 D40 1.28898 0.00000 0.00000 0.00003 0.00003 1.28901 D41 -3.09261 0.00000 0.00000 -0.00001 -0.00001 -3.09263 D42 -0.51270 0.00000 0.00000 -0.00002 -0.00002 -0.51273 D43 -3.06238 0.00000 0.00000 0.00001 0.00001 -3.06238 D44 -1.16079 0.00000 0.00000 -0.00004 -0.00004 -1.16083 D45 1.41912 0.00000 0.00000 -0.00005 -0.00005 1.41907 D46 0.87974 0.00000 0.00000 0.00002 0.00002 0.87976 D47 -1.02196 0.00000 0.00000 0.00015 0.00015 -1.02181 D48 2.68133 0.00000 0.00000 0.00013 0.00013 2.68146 D49 3.06235 0.00000 0.00000 0.00001 0.00001 3.06236 D50 1.16066 0.00000 0.00000 0.00013 0.00013 1.16079 D51 -1.41924 0.00000 0.00000 0.00011 0.00011 -1.41912 D52 -1.28903 0.00000 0.00000 -0.00001 -0.00001 -1.28903 D53 3.09247 0.00000 0.00000 0.00012 0.00012 3.09258 D54 0.51257 0.00000 0.00000 0.00010 0.00010 0.51267 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.309649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4573 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0895 -DE/DX = 0.0 ! ! R5 R(3,5) 1.448 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3549 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4573 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4598 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3743 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(14,15) 1.084 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4381 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.1431 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4112 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6236 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5943 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.7815 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.7815 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.5943 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.6236 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.4383 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.4111 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.143 -DE/DX = 0.0 ! ! A13 A(7,9,10) 117.9786 -DE/DX = 0.0 ! ! A14 A(7,9,14) 121.3838 -DE/DX = 0.0 ! ! A15 A(10,9,14) 119.8109 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.9782 -DE/DX = 0.0 ! ! A17 A(1,10,11) 121.384 -DE/DX = 0.0 ! ! A18 A(9,10,11) 119.811 -DE/DX = 0.0 ! ! A19 A(10,11,12) 124.1504 -DE/DX = 0.0 ! ! A20 A(10,11,13) 121.1933 -DE/DX = 0.0 ! ! A21 A(10,11,17) 91.3545 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7823 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8578 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3206 -DE/DX = 0.0 ! ! A25 A(9,14,15) 121.1923 -DE/DX = 0.0 ! ! A26 A(9,14,16) 124.1514 -DE/DX = 0.0 ! ! A27 A(9,14,17) 91.3573 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7814 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.3209 -DE/DX = 0.0 ! ! A30 A(16,14,17) 82.8574 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2798 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5963 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.0974 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5918 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1014 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.582 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1729 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.5351 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 178.8023 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -1.4897 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.5258 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -9.9605 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 1.4567 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 171.022 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.7225 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0027 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0035 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7162 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.5358 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.4902 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.173 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -178.801 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.4478 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -171.0135 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 179.5359 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 9.9703 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) -0.0066 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -169.7419 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 169.7289 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -0.0063 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) 5.4265 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) -153.7805 -DE/DX = 0.0 ! ! D27 D(7,9,14,17) 123.9329 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -163.9512 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 36.8418 -DE/DX = 0.0 ! ! D30 D(10,9,14,17) -45.4448 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 153.7889 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -5.4212 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -123.9258 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -36.8338 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) 163.9561 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 45.4515 -DE/DX = 0.0 ! ! D37 D(10,11,17,14) -50.4071 -DE/DX = 0.0 ! ! D38 D(10,11,17,18) 58.5461 -DE/DX = 0.0 ! ! D39 D(10,11,17,19) -153.636 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 73.8531 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -177.1938 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -29.3758 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -175.4616 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -66.5084 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 81.3095 -DE/DX = 0.0 ! ! D46 D(9,14,17,11) 50.4051 -DE/DX = 0.0 ! ! D47 D(9,14,17,18) -58.5538 -DE/DX = 0.0 ! ! D48 D(9,14,17,19) 153.6288 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.46 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 66.5011 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.3163 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -73.8557 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.1853 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 29.368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802993 1.414490 0.082358 2 1 0 -1.783288 2.504119 0.095837 3 6 0 -2.850033 0.733052 -0.442177 4 1 0 -3.711371 1.247590 -0.866949 5 6 0 -2.852635 -0.714825 -0.459627 6 1 0 -3.715824 -1.215878 -0.896587 7 6 0 -1.808049 -1.412463 0.048236 8 1 0 -1.792262 -2.502165 0.035460 9 6 0 -0.667465 -0.738098 0.654878 10 6 0 -0.664888 0.721606 0.672566 11 6 0 0.473875 1.398435 1.038403 12 1 0 1.157429 1.066772 1.814234 13 1 0 0.594664 2.453296 0.819915 14 6 0 0.468928 -1.427608 1.004033 15 1 0 0.585994 -2.477264 0.759953 16 1 0 1.153645 -1.117338 1.787647 17 16 0 1.811231 -0.000583 -0.325895 18 8 0 1.437058 0.016684 -1.699676 19 8 0 3.120213 -0.009673 0.239052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 C 1.354912 2.136371 0.000000 4 H 2.137977 2.494659 1.089534 0.000000 5 C 2.435051 3.437098 1.447985 2.180462 0.000000 6 H 3.396482 4.307897 2.180462 2.463651 1.089534 7 C 2.827163 3.916950 2.435051 3.396481 1.354911 8 H 3.916950 5.006656 3.437098 4.307898 2.136372 9 C 2.500167 3.474127 2.851564 3.940086 2.453086 10 C 1.457298 2.181923 2.453088 3.453668 2.851567 11 C 2.469495 2.684353 3.699083 4.601022 4.216115 12 H 3.447377 3.696847 4.611129 5.561174 4.942180 13 H 2.715119 2.486268 4.051920 4.779245 4.853668 14 C 3.753483 4.621231 4.216098 5.303976 3.699073 15 H 4.616508 5.555963 4.853610 5.915124 4.051881 16 H 4.249691 4.960116 4.942216 6.025625 4.611132 17 S 3.902784 4.401359 4.720077 5.687690 4.720135 18 O 3.953155 4.447677 4.524781 5.358627 4.524853 19 O 5.127451 5.512166 6.054713 7.033810 6.054775 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.494662 1.089890 0.000000 9 C 3.453666 1.457297 2.181921 0.000000 10 C 3.940089 2.500171 3.474129 1.459813 0.000000 11 C 5.303998 3.753499 4.621250 2.452452 1.374305 12 H 6.025582 4.249637 4.960042 2.816363 2.177931 13 H 5.915195 4.616559 5.556022 3.435870 2.146377 14 C 4.601015 2.469494 2.684359 1.374309 2.452454 15 H 4.779211 2.715102 2.486284 2.146369 3.435857 16 H 5.561165 3.447359 3.696792 2.177942 2.816413 17 S 5.687792 3.902892 4.401550 2.765823 2.765800 18 O 5.358764 3.953274 4.447898 3.246943 3.246941 19 O 7.033919 5.127572 5.512383 3.879435 3.879393 11 12 13 14 15 11 C 0.000000 12 H 1.085892 0.000000 13 H 1.084001 1.796614 0.000000 14 C 2.826257 2.711529 3.887303 0.000000 15 H 3.887307 3.741422 4.930933 1.084001 0.000000 16 H 2.711563 2.184275 3.741443 1.085889 1.796603 17 S 2.367928 2.479285 2.968912 2.367886 2.968875 18 O 3.214659 3.678103 3.604864 3.214545 3.604701 19 O 3.102392 2.737234 3.575194 3.102426 3.575278 16 17 18 19 16 H 0.000000 17 S 2.479238 0.000000 18 O 3.678010 1.423931 0.000000 19 O 2.737235 1.425721 2.567562 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 -1.801617 -1.413598 -0.058756 2 1 0 -1.783810 -2.503343 -0.058877 3 6 0 -2.852840 -0.724045 0.446447 4 1 0 -3.719562 -1.231908 0.868292 5 6 0 -2.852915 0.723940 0.446396 6 1 0 -3.719715 1.231743 0.868152 7 6 0 -1.801739 1.413566 -0.058807 8 1 0 -1.784048 2.503313 -0.059017 9 6 0 -0.656100 0.729928 -0.645207 10 6 0 -0.656069 -0.729885 -0.645251 11 6 0 0.485211 -1.413072 -0.990865 12 1 0 1.177511 -1.092003 -1.763392 13 1 0 0.601721 -2.465424 -0.758403 14 6 0 0.485193 1.413185 -0.990656 15 1 0 0.601648 2.465509 -0.758040 16 1 0 1.177535 1.092272 -1.763206 17 16 0 1.810755 -0.000001 0.370475 18 8 0 1.422115 -0.000010 1.740343 19 8 0 3.125623 -0.000024 -0.180707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7011104 0.6546350 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125520 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849774 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.948815 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.948828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824292 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412658 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824292 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659456 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643930 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672920 Mulliken charges: 1 1 C -0.172161 2 H 0.155486 3 C -0.125520 4 H 0.150227 5 C -0.125515 6 H 0.150226 7 C -0.172167 8 H 0.155486 9 C 0.051185 10 C 0.051172 11 C -0.412639 12 H 0.175708 13 H 0.165884 14 C -0.412658 15 H 0.165885 16 H 0.175708 17 S 1.340544 18 O -0.643930 19 O -0.672920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 3 C 0.024707 5 C 0.024711 7 C -0.016681 9 C 0.051185 10 C 0.051172 11 C -0.071047 14 C -0.071065 17 S 1.340544 18 O -0.643930 19 O -0.672920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0001 Z= -1.9523 Tot= 3.7677 N-N= 3.377124267027D+02 E-N=-6.035235990746D+02 KE=-3.434128481487D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|FHT14|10-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||cheloatt6_frzoptPM6_opt+freqPM6||0,1|C,-1.8029934908,1.414 4895559,0.0823575578|H,-1.7832881388,2.5041188578,0.0958365934|C,-2.85 00334692,0.7330520801,-0.4421765858|H,-3.7113712236,1.247590327,-0.866 9488367|C,-2.8526349919,-0.7148249628,-0.4596273164|H,-3.7158243983,-1 .2158783445,-0.8965871313|C,-1.8080485114,-1.4124633925,0.0482356228|H ,-1.7922615718,-2.5021646603,0.0354602176|C,-0.6674651834,-0.738097760 1,0.6548779081|C,-0.6648882088,0.7216058223,0.6725664754|C,0.473874569 ,1.3984354693,1.0384025736|H,1.1574294174,1.0667719314,1.8142336579|H, 0.5946643983,2.4532960935,0.8199148895|C,0.4689284143,-1.4276082606,1. 0040328231|H,0.5859936544,-2.4772644427,0.7599530192|H,1.1536452676,-1 .1173382235,1.787646993|S,1.8112310979,-0.0005833398,-0.3258947727|O,1 .437057704,0.016684019,-1.6996764598|O,3.1202126648,-0.0096727695,0.23 90517713||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.691e- 009|RMSF=4.895e-006|Dipole=-1.2758585,-0.0069231,0.7546384|PG=C01 [X(C 8H8O2S1)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 20:19:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.chk" ------------------------------- cheloatt6_frzoptPM6_opt+freqPM6 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8029934908,1.4144895559,0.0823575578 H,0,-1.7832881388,2.5041188578,0.0958365934 C,0,-2.8500334692,0.7330520801,-0.4421765858 H,0,-3.7113712236,1.247590327,-0.8669488367 C,0,-2.8526349919,-0.7148249628,-0.4596273164 H,0,-3.7158243983,-1.2158783445,-0.8965871313 C,0,-1.8080485114,-1.4124633925,0.0482356228 H,0,-1.7922615718,-2.5021646603,0.0354602176 C,0,-0.6674651834,-0.7380977601,0.6548779081 C,0,-0.6648882088,0.7216058223,0.6725664754 C,0,0.473874569,1.3984354693,1.0384025736 H,0,1.1574294174,1.0667719314,1.8142336579 H,0,0.5946643983,2.4532960935,0.8199148895 C,0,0.4689284143,-1.4276082606,1.0040328231 H,0,0.5859936544,-2.4772644427,0.7599530192 H,0,1.1536452676,-1.1173382235,1.787646993 S,0,1.8112310979,-0.0005833398,-0.3258947727 O,0,1.437057704,0.016684019,-1.6996764598 O,0,3.1202126648,-0.0096727695,0.2390517713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4573 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.448 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3549 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4573 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4598 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3679 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4381 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 117.1431 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.4112 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.6236 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.5943 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.7815 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.7815 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.5943 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.6236 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.4383 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.4111 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.143 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 117.9786 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 121.3838 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 119.8109 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.9782 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 121.384 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 119.811 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 124.1504 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 121.1933 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 91.3545 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7823 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.8578 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 113.3206 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 121.1923 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 124.1514 calculate D2E/DX2 analytically ! ! A27 A(9,14,17) 91.3573 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.7814 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 113.3209 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 82.8574 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 73.2798 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.5963 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.0974 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.5918 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 107.1014 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.582 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1729 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.5351 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 178.8023 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -1.4897 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.5258 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -9.9605 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 1.4567 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 171.022 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.7225 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.0027 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0035 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.7162 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.5358 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.4902 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.173 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -178.801 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -1.4478 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -171.0135 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.5359 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 9.9703 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.0066 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -169.7419 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 169.7289 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) -0.0063 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) 5.4265 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) -153.7805 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,17) 123.9329 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -163.9512 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 36.8418 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,17) -45.4448 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 153.7889 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) -5.4212 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -123.9258 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) -36.8338 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) 163.9561 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 45.4515 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,14) -50.4071 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,18) 58.5461 calculate D2E/DX2 analytically ! ! D39 D(10,11,17,19) -153.636 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 73.8531 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -177.1938 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -29.3758 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) -175.4616 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -66.5084 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 81.3095 calculate D2E/DX2 analytically ! ! D46 D(9,14,17,11) 50.4051 calculate D2E/DX2 analytically ! ! D47 D(9,14,17,18) -58.5538 calculate D2E/DX2 analytically ! ! D48 D(9,14,17,19) 153.6288 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 175.46 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 66.5011 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -81.3163 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -73.8557 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 177.1853 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 29.368 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802993 1.414490 0.082358 2 1 0 -1.783288 2.504119 0.095837 3 6 0 -2.850033 0.733052 -0.442177 4 1 0 -3.711371 1.247590 -0.866949 5 6 0 -2.852635 -0.714825 -0.459627 6 1 0 -3.715824 -1.215878 -0.896587 7 6 0 -1.808049 -1.412463 0.048236 8 1 0 -1.792262 -2.502165 0.035460 9 6 0 -0.667465 -0.738098 0.654878 10 6 0 -0.664888 0.721606 0.672566 11 6 0 0.473875 1.398435 1.038403 12 1 0 1.157429 1.066772 1.814234 13 1 0 0.594664 2.453296 0.819915 14 6 0 0.468928 -1.427608 1.004033 15 1 0 0.585994 -2.477264 0.759953 16 1 0 1.153645 -1.117338 1.787647 17 16 0 1.811231 -0.000583 -0.325895 18 8 0 1.437058 0.016684 -1.699676 19 8 0 3.120213 -0.009673 0.239052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 C 1.354912 2.136371 0.000000 4 H 2.137977 2.494659 1.089534 0.000000 5 C 2.435051 3.437098 1.447985 2.180462 0.000000 6 H 3.396482 4.307897 2.180462 2.463651 1.089534 7 C 2.827163 3.916950 2.435051 3.396481 1.354911 8 H 3.916950 5.006656 3.437098 4.307898 2.136372 9 C 2.500167 3.474127 2.851564 3.940086 2.453086 10 C 1.457298 2.181923 2.453088 3.453668 2.851567 11 C 2.469495 2.684353 3.699083 4.601022 4.216115 12 H 3.447377 3.696847 4.611129 5.561174 4.942180 13 H 2.715119 2.486268 4.051920 4.779245 4.853668 14 C 3.753483 4.621231 4.216098 5.303976 3.699073 15 H 4.616508 5.555963 4.853610 5.915124 4.051881 16 H 4.249691 4.960116 4.942216 6.025625 4.611132 17 S 3.902784 4.401359 4.720077 5.687690 4.720135 18 O 3.953155 4.447677 4.524781 5.358627 4.524853 19 O 5.127451 5.512166 6.054713 7.033810 6.054775 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.494662 1.089890 0.000000 9 C 3.453666 1.457297 2.181921 0.000000 10 C 3.940089 2.500171 3.474129 1.459813 0.000000 11 C 5.303998 3.753499 4.621250 2.452452 1.374305 12 H 6.025582 4.249637 4.960042 2.816363 2.177931 13 H 5.915195 4.616559 5.556022 3.435870 2.146377 14 C 4.601015 2.469494 2.684359 1.374309 2.452454 15 H 4.779211 2.715102 2.486284 2.146369 3.435857 16 H 5.561165 3.447359 3.696792 2.177942 2.816413 17 S 5.687792 3.902892 4.401550 2.765823 2.765800 18 O 5.358764 3.953274 4.447898 3.246943 3.246941 19 O 7.033919 5.127572 5.512383 3.879435 3.879393 11 12 13 14 15 11 C 0.000000 12 H 1.085892 0.000000 13 H 1.084001 1.796614 0.000000 14 C 2.826257 2.711529 3.887303 0.000000 15 H 3.887307 3.741422 4.930933 1.084001 0.000000 16 H 2.711563 2.184275 3.741443 1.085889 1.796603 17 S 2.367928 2.479285 2.968912 2.367886 2.968875 18 O 3.214659 3.678103 3.604864 3.214545 3.604701 19 O 3.102392 2.737234 3.575194 3.102426 3.575278 16 17 18 19 16 H 0.000000 17 S 2.479238 0.000000 18 O 3.678010 1.423931 0.000000 19 O 2.737235 1.425721 2.567562 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 -1.801617 -1.413598 -0.058756 2 1 0 -1.783810 -2.503343 -0.058877 3 6 0 -2.852840 -0.724045 0.446447 4 1 0 -3.719562 -1.231908 0.868292 5 6 0 -2.852915 0.723940 0.446396 6 1 0 -3.719715 1.231743 0.868152 7 6 0 -1.801739 1.413566 -0.058807 8 1 0 -1.784048 2.503313 -0.059017 9 6 0 -0.656100 0.729928 -0.645207 10 6 0 -0.656069 -0.729885 -0.645251 11 6 0 0.485211 -1.413072 -0.990865 12 1 0 1.177511 -1.092003 -1.763392 13 1 0 0.601721 -2.465424 -0.758403 14 6 0 0.485193 1.413185 -0.990656 15 1 0 0.601648 2.465509 -0.758040 16 1 0 1.177535 1.092272 -1.763206 17 16 0 1.810755 -0.000001 0.370475 18 8 0 1.422115 -0.000010 1.740343 19 8 0 3.125623 -0.000024 -0.180707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7011104 0.6546350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124267027 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\fht14\Labs\Year3\Transition States\Method3\cheloatt6_frzoptPM6_opt+freqPM6.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) = 0.400174173376E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 1.0001 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=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.87D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.96D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125520 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849774 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.948815 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.948828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824292 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412658 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824292 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659456 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643930 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672920 Mulliken charges: 1 1 C -0.172161 2 H 0.155486 3 C -0.125520 4 H 0.150227 5 C -0.125515 6 H 0.150226 7 C -0.172167 8 H 0.155486 9 C 0.051185 10 C 0.051172 11 C -0.412639 12 H 0.175708 13 H 0.165884 14 C -0.412658 15 H 0.165885 16 H 0.175708 17 S 1.340544 18 O -0.643930 19 O -0.672920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 3 C 0.024707 5 C 0.024711 7 C -0.016681 9 C 0.051185 10 C 0.051172 11 C -0.071047 14 C -0.071065 17 S 1.340544 18 O -0.643930 19 O -0.672920 APT charges: 1 1 C -0.166422 2 H 0.179004 3 C -0.161602 4 H 0.190465 5 C -0.161583 6 H 0.190466 7 C -0.166427 8 H 0.179006 9 C -0.082080 10 C -0.082099 11 C -0.264480 12 H 0.123225 13 H 0.220265 14 C -0.264495 15 H 0.220268 16 H 0.123225 17 S 1.671695 18 O -0.792531 19 O -0.955935 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012582 3 C 0.028863 5 C 0.028883 7 C 0.012580 9 C -0.082080 10 C -0.082099 11 C 0.079010 14 C 0.078998 17 S 1.671695 18 O -0.792531 19 O -0.955935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0001 Z= -1.9523 Tot= 3.7677 N-N= 3.377124267027D+02 E-N=-6.035235990935D+02 KE=-3.434128481305D+01 Exact polarizability: 160.794 0.001 107.371 -19.743 0.002 61.770 Approx polarizability: 131.074 -0.001 83.340 -27.268 0.001 56.613 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 --- -486.9340 -1.3894 -1.1409 -0.0181 0.0674 0.8788 Low frequencies --- 1.7824 73.6363 77.7556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2307034 77.6334171 29.4525285 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 -- -486.9340 73.6363 77.7556 Red. masses -- 5.9726 7.6308 6.2054 Frc consts -- 0.8344 0.0244 0.0221 IR Inten -- 10.2327 3.4707 1.5962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 2 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 3 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 4 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 7 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 8 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 9 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 10 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 11 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 12 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 14 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 15 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 98.0197 149.9622 165.3912 Red. masses -- 6.5283 10.1499 4.0954 Frc consts -- 0.0370 0.1345 0.0660 IR Inten -- 4.4828 4.9929 16.4691 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 2 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 3 6 0.08 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 4 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 7 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 8 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 9 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 10 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 11 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 12 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 13 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6379 241.4810 287.6978 Red. masses -- 5.2900 13.2289 3.8465 Frc consts -- 0.1615 0.4545 0.1876 IR Inten -- 5.2505 83.8991 24.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 2 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 3 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 4 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 7 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 8 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 9 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 10 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 11 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 12 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 13 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 14 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2585 410.2187 442.5192 Red. masses -- 3.6322 2.5422 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4765 0.5059 0.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.03 -0.03 -0.02 0.08 -0.08 -0.01 -0.10 2 1 -0.10 -0.02 -0.13 -0.12 -0.02 0.15 -0.20 -0.01 -0.14 3 6 -0.03 0.00 0.03 -0.06 0.08 -0.09 0.07 0.07 0.14 4 1 -0.03 0.00 0.04 -0.19 0.14 -0.29 0.22 0.10 0.49 5 6 -0.03 0.00 0.03 0.06 0.08 0.09 -0.07 0.07 -0.14 6 1 -0.03 0.00 0.04 0.19 0.14 0.29 -0.22 0.10 -0.49 7 6 -0.06 0.02 -0.03 0.03 -0.02 -0.08 0.08 -0.01 0.10 8 1 -0.10 0.02 -0.13 0.12 -0.02 -0.15 0.20 -0.01 0.14 9 6 -0.05 0.00 0.04 -0.03 -0.14 -0.06 0.01 -0.10 0.08 10 6 -0.05 0.00 0.04 0.03 -0.14 0.06 -0.01 -0.10 -0.08 11 6 0.07 0.22 -0.04 0.11 0.04 -0.07 0.11 0.03 0.02 12 1 -0.05 0.46 -0.06 -0.06 0.26 -0.14 0.10 0.13 0.04 13 1 0.27 0.21 -0.21 0.35 0.06 -0.18 0.21 0.03 -0.03 14 6 0.07 -0.22 -0.04 -0.11 0.04 0.07 -0.11 0.03 -0.02 15 1 0.27 -0.21 -0.21 -0.35 0.06 0.18 -0.21 0.03 0.03 16 1 -0.05 -0.46 -0.06 0.06 0.26 0.14 -0.10 0.13 -0.04 17 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.14 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2877 486.3517 558.3643 Red. masses -- 2.9836 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1184 0.3615 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 2 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 3 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 4 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 7 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 9 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 10 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 11 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 12 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 14 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2453 729.4869 741.3694 Red. masses -- 3.1358 1.1333 1.0747 Frc consts -- 0.9268 0.3553 0.3480 IR Inten -- 0.0284 3.3497 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 2 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 3 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 4 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 7 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 8 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 9 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 10 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 11 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 12 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 13 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 14 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 15 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 16 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0223 820.6292 859.5530 Red. masses -- 1.2593 5.6165 2.7375 Frc consts -- 0.4904 2.2285 1.1917 IR Inten -- 73.9881 2.3831 6.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 2 1 0.12 0.00 0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 3 6 -0.02 0.00 -0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 4 1 0.24 0.00 0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 5 6 -0.02 0.00 -0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 1 0.24 0.00 0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 7 6 -0.03 0.00 -0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 8 1 0.12 0.00 0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 9 6 0.02 0.00 0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 10 6 0.02 0.00 0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 11 6 0.00 -0.03 -0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 12 1 -0.20 -0.04 -0.20 -0.22 0.25 0.07 0.13 0.14 0.07 13 1 0.13 0.02 0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 14 6 0.00 0.03 -0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 15 1 0.13 -0.02 0.11 0.06 0.03 0.09 0.53 0.03 0.04 16 1 -0.20 0.04 -0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 17 16 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3114 944.5260 955.8943 Red. masses -- 1.4649 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1298 5.6600 7.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 2 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 3 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 4 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 5 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 6 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.02 0.14 -0.20 7 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 8 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.12 9 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 10 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 11 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 12 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 13 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 14 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 15 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 16 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6598 976.1951 985.6469 Red. masses -- 1.6691 2.9024 1.6946 Frc consts -- 0.9000 1.6296 0.9700 IR Inten -- 21.3711 194.8638 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 2 1 -0.17 0.03 -0.43 0.19 0.01 0.31 -0.15 0.01 -0.33 3 6 -0.02 0.01 -0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 4 1 0.19 -0.03 0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 5 6 -0.02 -0.01 -0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 1 0.19 0.03 0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 7 6 0.06 -0.04 0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 8 1 -0.17 -0.03 -0.43 0.19 -0.01 0.31 0.15 0.01 0.33 9 6 -0.01 0.00 -0.01 0.03 -0.02 0.05 0.01 0.00 0.03 10 6 -0.01 0.00 -0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 11 6 -0.04 0.00 0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.01 12 1 0.03 0.22 0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 13 1 0.18 0.05 0.07 0.02 0.15 0.39 0.06 0.00 -0.02 14 6 -0.04 0.00 0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 15 1 0.18 -0.05 0.08 0.02 -0.15 0.39 -0.06 0.00 0.02 16 1 0.04 -0.21 0.16 0.25 0.06 0.17 0.02 0.07 -0.03 17 16 0.01 0.00 0.01 0.05 0.00 0.04 0.00 0.00 0.00 18 8 0.03 0.00 -0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 -0.07 0.00 0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1184 1049.1340 1103.5074 Red. masses -- 1.7318 1.1965 1.8017 Frc consts -- 1.0722 0.7759 1.2927 IR Inten -- 38.4506 2.1920 3.3078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 2 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 -0.03 4 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 7 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 8 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 9 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 10 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 11 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 13 1 -0.25 -0.15 -0.35 0.29 0.11 0.31 -0.04 0.01 0.03 14 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 -0.25 0.15 -0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 16 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 17 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0161 1193.3605 1223.1925 Red. masses -- 1.3487 1.0583 17.7428 Frc consts -- 1.0785 0.8880 15.6409 IR Inten -- 11.2412 1.5588 220.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 2 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 7 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 8 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 9 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 10 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 11 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 12 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 13 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 14 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8115 1304.6979 1314.1100 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4113 56.0546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.04 0.03 -0.02 0.01 -0.02 0.00 2 1 0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 -0.02 0.09 3 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 4 1 0.05 -0.07 -0.02 -0.10 0.20 0.05 -0.05 0.03 0.02 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 6 1 -0.05 -0.07 0.02 0.10 0.20 -0.05 -0.05 -0.03 0.02 7 6 0.01 0.03 0.00 -0.04 0.03 0.02 0.01 0.02 0.00 8 1 -0.61 0.04 0.29 0.00 0.02 0.00 -0.18 0.02 0.09 9 6 0.05 -0.08 -0.03 -0.02 -0.05 0.00 0.06 -0.01 -0.03 10 6 -0.05 -0.08 0.03 0.02 -0.05 0.00 0.06 0.01 -0.03 11 6 0.00 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 0.05 -0.12 0.00 -0.15 0.39 0.02 -0.19 0.45 0.00 13 1 -0.07 0.01 0.00 -0.43 0.01 0.28 -0.38 0.01 0.26 14 6 0.00 0.03 0.01 -0.01 0.00 0.01 0.02 0.01 0.00 15 1 0.07 0.01 0.00 0.43 0.01 -0.28 -0.38 -0.01 0.26 16 1 -0.05 -0.12 0.00 0.15 0.39 -0.02 -0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7764 1381.9357 1449.3595 Red. masses -- 2.0055 1.9511 6.6488 Frc consts -- 2.1688 2.1954 8.2289 IR Inten -- 0.1101 1.9130 28.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 -0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 2 1 -0.19 0.05 0.09 0.47 0.02 -0.23 0.02 0.04 0.00 3 6 0.04 -0.07 -0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 4 1 -0.20 0.45 0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 5 6 -0.04 -0.07 0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 1 0.20 0.45 -0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 7 6 -0.10 0.08 0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 8 1 0.19 0.05 -0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 9 6 0.06 -0.08 -0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 10 6 -0.06 -0.08 0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 11 6 -0.06 0.06 0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 12 1 0.10 -0.31 0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 13 1 0.17 0.04 -0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 14 6 0.06 0.06 -0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 15 1 -0.17 0.04 0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 16 1 -0.10 -0.31 -0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3110 1640.5529 1651.9748 Red. masses -- 7.0117 9.5787 9.8628 Frc consts -- 9.6998 15.1892 15.8583 IR Inten -- 73.4228 3.5637 2.3366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 2 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 3 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 4 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 7 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 9 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 10 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 11 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 13 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 14 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 15 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 16 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2821 2698.7318 2702.1314 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4869 17.2224 90.0775 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 3 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 9 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 12 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 13 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 14 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 15 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 16 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0371 2748.4217 2753.7119 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4480 53.1608 58.8766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 3 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 4 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 7 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 8 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0100 2761.6559 2770.5814 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2046 249.3766 21.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 2 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 3 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 4 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 7 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 12 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 13 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 14 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 15 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 16 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.970952574.118542756.86627 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00000 Z 0.02125 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70111 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345407.0 (Joules/Mol) 82.55426 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 141.03 215.76 237.96 (Kelvin) 327.52 347.44 413.93 526.96 590.21 636.69 646.42 699.75 803.36 1019.01 1049.57 1066.66 1169.76 1180.70 1236.70 1286.71 1358.96 1375.32 1376.42 1404.53 1418.12 1474.91 1509.47 1587.70 1676.20 1716.98 1759.90 1825.53 1877.17 1890.71 1949.22 1988.29 2085.30 2204.65 2360.39 2376.82 2488.05 3882.87 3887.76 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131559 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095062 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.273 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.493 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188270D-43 -43.725219 -100.681036 Total V=0 0.612915D+17 16.787400 38.654417 Vib (Bot) 0.243100D-57 -57.614215 -132.661634 Vib (Bot) 1 0.279941D+01 0.447067 1.029410 Vib (Bot) 2 0.264951D+01 0.423166 0.974375 Vib (Bot) 3 0.209453D+01 0.321087 0.739331 Vib (Bot) 4 0.135215D+01 0.131024 0.301695 Vib (Bot) 5 0.122029D+01 0.086463 0.199089 Vib (Bot) 6 0.866117D+00 -0.062423 -0.143735 Vib (Bot) 7 0.811443D+00 -0.090742 -0.208941 Vib (Bot) 8 0.665534D+00 -0.176830 -0.407166 Vib (Bot) 9 0.498343D+00 -0.302471 -0.696466 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841144 Vib (Bot) 11 0.389868D+00 -0.409083 -0.941947 Vib (Bot) 12 0.381908D+00 -0.418042 -0.962577 Vib (Bot) 13 0.342002D+00 -0.465972 -1.072940 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.791413D+03 2.898403 6.673820 Vib (V=0) 1 0.334372D+01 0.524229 1.207083 Vib (V=0) 2 0.319628D+01 0.504644 1.161987 Vib (V=0) 3 0.265339D+01 0.423801 0.975837 Vib (V=0) 4 0.194163D+01 0.288167 0.663529 Vib (V=0) 5 0.181875D+01 0.259774 0.598151 Vib (V=0) 6 0.150008D+01 0.176114 0.405518 Vib (V=0) 7 0.145312D+01 0.162302 0.373714 Vib (V=0) 8 0.133243D+01 0.124644 0.287002 Vib (V=0) 9 0.120594D+01 0.081324 0.187256 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113403D+01 0.054625 0.125780 Vib (V=0) 12 0.112917D+01 0.052759 0.121482 Vib (V=0) 13 0.110578D+01 0.043667 0.100548 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904655D+06 5.956483 13.715308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005352 0.000002307 0.000003567 2 1 -0.000000470 0.000000009 0.000000583 3 6 -0.000004106 -0.000006006 -0.000002871 4 1 -0.000000219 0.000000126 0.000000366 5 6 -0.000005372 0.000006152 -0.000001938 6 1 0.000000176 -0.000000082 -0.000000264 7 6 0.000005854 -0.000002039 0.000002450 8 1 -0.000000039 -0.000000097 -0.000000719 9 6 0.000002407 -0.000011473 0.000000417 10 6 0.000001839 0.000011457 0.000001700 11 6 0.000002136 -0.000004002 -0.000015806 12 1 -0.000000467 0.000006008 0.000004362 13 1 -0.000000566 0.000000219 0.000001753 14 6 0.000001411 0.000003069 -0.000012623 15 1 -0.000000913 -0.000001667 0.000002130 16 1 0.000000140 -0.000004136 0.000004778 17 16 -0.000006483 0.000000099 0.000015660 18 8 -0.000002723 0.000000662 0.000000693 19 8 0.000002041 -0.000000605 -0.000004239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015806 RMS 0.000004894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012133 RMS 0.000002711 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04202 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03194 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04990 0.04999 0.05700 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12198 0.12766 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31693 0.35716 0.39205 0.42878 Eigenvalues --- 0.49758 0.52288 0.57009 0.60768 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R18 R15 D29 D34 D26 1 -0.56796 -0.56796 0.24222 -0.24220 0.19985 D31 A31 A30 A23 R11 1 -0.19982 0.12038 0.10383 0.10380 0.09796 Angle between quadratic step and forces= 68.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012233 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R2 2.56041 0.00001 0.00000 0.00000 0.00000 2.56041 R3 2.75389 0.00000 0.00000 0.00001 0.00001 2.75391 R4 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R5 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R6 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R7 2.56041 0.00001 0.00000 0.00000 0.00000 2.56041 R8 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R9 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R10 2.75865 0.00001 0.00000 0.00005 0.00005 2.75870 R11 2.59707 0.00000 0.00000 -0.00004 -0.00004 2.59703 R12 2.59706 0.00000 0.00000 -0.00003 -0.00003 2.59703 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47474 -0.00001 0.00000 0.00010 0.00010 4.47484 R16 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47466 0.00000 0.00000 0.00018 0.00018 4.47484 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 A1 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A2 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A3 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A4 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A5 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A7 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A8 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A9 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A10 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A11 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A12 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A13 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A14 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A15 2.09109 0.00000 0.00000 0.00005 0.00005 2.09115 A16 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A17 2.11855 0.00000 0.00000 -0.00004 -0.00004 2.11851 A18 2.09110 0.00000 0.00000 0.00005 0.00005 2.09115 A19 2.16683 0.00000 0.00000 0.00006 0.00006 2.16689 A20 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59444 -0.00001 0.00000 -0.00003 -0.00003 1.59440 A22 1.95097 0.00000 0.00000 -0.00005 -0.00005 1.95092 A23 1.44614 0.00000 0.00000 0.00000 0.00000 1.44614 A24 1.97782 0.00000 0.00000 0.00007 0.00007 1.97789 A25 2.11520 0.00000 0.00000 0.00000 0.00000 2.11521 A26 2.16685 0.00000 0.00000 0.00004 0.00004 2.16689 A27 1.59449 -0.00001 0.00000 -0.00008 -0.00008 1.59440 A28 1.95095 0.00000 0.00000 -0.00004 -0.00004 1.95092 A29 1.97782 0.00000 0.00000 0.00006 0.00006 1.97789 A30 1.44613 0.00000 0.00000 0.00001 0.00001 1.44614 A31 1.27897 0.00001 0.00000 0.00002 0.00002 1.27900 A32 1.98263 -0.00001 0.00000 -0.00021 -0.00021 1.98242 A33 1.86920 0.00000 0.00000 0.00020 0.00020 1.86940 A34 1.98255 -0.00001 0.00000 -0.00014 -0.00014 1.98242 A35 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A36 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D4 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D5 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13341 D6 -0.17384 0.00000 0.00000 -0.00007 -0.00007 -0.17392 D7 0.02542 0.00000 0.00000 -0.00008 -0.00008 0.02534 D8 2.98490 0.00000 0.00000 -0.00007 -0.00007 2.98483 D9 -3.13675 0.00000 0.00000 0.00005 0.00005 -3.13670 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D12 3.13664 0.00000 0.00000 0.00006 0.00006 3.13670 D13 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D14 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D15 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D16 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D17 -0.02527 0.00000 0.00000 -0.00008 -0.00008 -0.02534 D18 -2.98475 0.00000 0.00000 -0.00008 -0.00008 -2.98483 D19 3.13349 0.00000 0.00000 -0.00009 -0.00009 3.13341 D20 0.17401 0.00000 0.00000 -0.00010 -0.00010 0.17392 D21 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D22 -2.96255 0.00000 0.00000 0.00011 0.00011 -2.96244 D23 2.96233 0.00000 0.00000 0.00011 0.00011 2.96244 D24 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D25 0.09471 0.00000 0.00000 -0.00008 -0.00008 0.09463 D26 -2.68398 0.00000 0.00000 -0.00011 -0.00011 -2.68408 D27 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16298 D28 -2.86149 0.00000 0.00000 -0.00008 -0.00008 -2.86157 D29 0.64301 0.00000 0.00000 -0.00011 -0.00011 0.64290 D30 -0.79316 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D31 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D32 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D33 -2.16291 0.00000 0.00000 -0.00006 -0.00006 -2.16298 D34 -0.64287 0.00000 0.00000 -0.00003 -0.00003 -0.64290 D35 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D36 0.79328 0.00000 0.00000 -0.00006 -0.00006 0.79322 D37 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D38 1.02182 0.00000 0.00000 -0.00007 -0.00007 1.02176 D39 -2.68145 0.00000 0.00000 -0.00006 -0.00006 -2.68151 D40 1.28898 0.00000 0.00000 0.00011 0.00011 1.28909 D41 -3.09261 0.00000 0.00000 0.00000 0.00000 -3.09261 D42 -0.51270 0.00000 0.00000 0.00001 0.00001 -0.51270 D43 -3.06238 0.00000 0.00000 0.00005 0.00005 -3.06233 D44 -1.16079 0.00000 0.00000 -0.00005 -0.00005 -1.16084 D45 1.41912 0.00000 0.00000 -0.00005 -0.00005 1.41907 D46 0.87974 0.00000 0.00000 0.00000 0.00000 0.87973 D47 -1.02196 0.00000 0.00000 0.00020 0.00020 -1.02176 D48 2.68133 0.00000 0.00000 0.00019 0.00019 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16066 0.00000 0.00000 0.00018 0.00018 1.16084 D51 -1.41924 0.00000 0.00000 0.00017 0.00017 -1.41907 D52 -1.28903 0.00000 0.00000 -0.00006 -0.00006 -1.28909 D53 3.09247 0.00000 0.00000 0.00015 0.00015 3.09261 D54 0.51257 0.00000 0.00000 0.00013 0.00013 0.51270 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.980350D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4573 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0895 -DE/DX = 0.0 ! ! R5 R(3,5) 1.448 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3549 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4573 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4598 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3743 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(14,15) 1.084 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4381 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.1431 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4112 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6236 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5943 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.7815 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.7815 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.5943 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.6236 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.4383 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.4111 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.143 -DE/DX = 0.0 ! ! A13 A(7,9,10) 117.9786 -DE/DX = 0.0 ! ! A14 A(7,9,14) 121.3838 -DE/DX = 0.0 ! ! A15 A(10,9,14) 119.8109 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.9782 -DE/DX = 0.0 ! ! A17 A(1,10,11) 121.384 -DE/DX = 0.0 ! ! A18 A(9,10,11) 119.811 -DE/DX = 0.0 ! ! A19 A(10,11,12) 124.1504 -DE/DX = 0.0 ! ! A20 A(10,11,13) 121.1933 -DE/DX = 0.0 ! ! A21 A(10,11,17) 91.3545 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7823 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8578 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3206 -DE/DX = 0.0 ! ! A25 A(9,14,15) 121.1923 -DE/DX = 0.0 ! ! A26 A(9,14,16) 124.1514 -DE/DX = 0.0 ! ! A27 A(9,14,17) 91.3573 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7814 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.3209 -DE/DX = 0.0 ! ! A30 A(16,14,17) 82.8574 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2798 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5963 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.0974 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5918 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1014 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.582 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1729 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.5351 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 178.8023 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -1.4897 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.5258 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -9.9605 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 1.4567 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 171.022 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.7225 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0027 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0035 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7162 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.5358 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.4902 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.173 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -178.801 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.4478 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -171.0135 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 179.5359 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 9.9703 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) -0.0066 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -169.7419 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 169.7289 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -0.0063 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) 5.4265 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) -153.7805 -DE/DX = 0.0 ! ! D27 D(7,9,14,17) 123.9329 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -163.9512 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 36.8418 -DE/DX = 0.0 ! ! D30 D(10,9,14,17) -45.4448 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 153.7889 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -5.4212 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -123.9258 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -36.8338 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) 163.9561 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 45.4515 -DE/DX = 0.0 ! ! D37 D(10,11,17,14) -50.4071 -DE/DX = 0.0 ! ! D38 D(10,11,17,18) 58.5461 -DE/DX = 0.0 ! ! D39 D(10,11,17,19) -153.636 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 73.8531 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -177.1938 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -29.3758 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -175.4616 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -66.5084 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 81.3095 -DE/DX = 0.0 ! ! D46 D(9,14,17,11) 50.4051 -DE/DX = 0.0 ! ! D47 D(9,14,17,18) -58.5538 -DE/DX = 0.0 ! ! D48 D(9,14,17,19) 153.6288 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.46 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 66.5011 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.3163 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -73.8557 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.1853 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 20:19:19 2018.