Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12100. 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 27-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05263 0.44892 0. C -1.43198 1.66305 -0.50951 C -2.64176 1.80016 -1.34527 C -3.15933 0.5398 -1.9432 C -2.34935 -0.67828 -1.69128 C -1.52412 -0.76207 -0.60092 H -2.86047 3.90884 -1.08377 H -0.30175 0.37953 0.78943 H -1.00348 2.58787 -0.11833 C -3.22682 2.99448 -1.52511 C -4.29589 0.46629 -2.65101 H -2.57399 -1.55336 -2.30326 H -1.11039 -1.71076 -0.27128 H -4.66491 -0.45018 -3.08894 H -4.93818 1.31428 -2.84137 H -4.11834 3.1408 -2.11613 S -0.18427 1.26101 -2.52817 O -0.9102 0.08124 -2.94806 O 1.16744 1.42555 -2.11299 Add virtual bond connecting atoms O18 and C5 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4317 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4768 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4843 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.341 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.37 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(5,18) 2.0561 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4475 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1462 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0379 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.4401 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2981 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.5767 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4651 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.7052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.0376 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2527 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.9186 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.599 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4718 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9287 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7792 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 88.5715 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.4201 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 95.0177 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.5965 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.729 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.073 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.6269 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4444 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6407 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.354 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6222 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0237 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.9205 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 118.3464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.0351 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.1684 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -166.1114 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.3149 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3596 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.8383 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.6776 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.199 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -18.4965 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 160.7494 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.1119 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -4.6421 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -3.5437 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 175.2713 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.2289 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -3.9561 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0952 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.1872 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2827 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0004 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 24.4741 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -166.0683 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -70.5199 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -154.3807 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.0769 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 110.6253 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.595 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.5241 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.6417 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 178.2393 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -23.4276 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 165.3209 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.6073 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.6443 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 67.9151 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -103.3364 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 67.6817 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -53.2435 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -175.5484 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 109.1394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.052632 0.448916 0.000000 2 6 0 -1.431978 1.663048 -0.509511 3 6 0 -2.641755 1.800158 -1.345269 4 6 0 -3.159327 0.539796 -1.943204 5 6 0 -2.349346 -0.678278 -1.691276 6 6 0 -1.524123 -0.762074 -0.600918 7 1 0 -2.860475 3.908840 -1.083774 8 1 0 -0.301753 0.379530 0.789431 9 1 0 -1.003483 2.587873 -0.118327 10 6 0 -3.226821 2.994482 -1.525107 11 6 0 -4.295885 0.466289 -2.651006 12 1 0 -2.573993 -1.553358 -2.303260 13 1 0 -1.110389 -1.710763 -0.271283 14 1 0 -4.664908 -0.450178 -3.088941 15 1 0 -4.938184 1.314283 -2.841366 16 1 0 -4.118341 3.140802 -2.116129 17 16 0 -0.184270 1.261005 -2.528171 18 8 0 -0.910198 0.081237 -2.948061 19 8 0 1.167442 1.425546 -2.112992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370263 0.000000 3 C 2.482119 1.476771 0.000000 4 C 2.867485 2.510161 1.487925 0.000000 5 C 2.410902 2.778478 2.519498 1.484332 0.000000 6 C 1.431748 2.428592 2.892782 2.484047 1.369998 7 H 4.051411 2.722859 2.136061 3.489755 4.655316 8 H 1.091712 2.147575 3.471417 3.957109 3.386075 9 H 2.142791 1.091757 2.193129 3.488905 3.866944 10 C 3.678717 2.454713 1.342034 2.490953 3.779781 11 C 4.188894 3.770968 2.494054 1.340951 2.453595 12 H 3.410081 3.855776 3.488325 2.203077 1.091218 13 H 2.177417 3.397465 3.978076 3.472533 2.148818 14 H 4.837196 4.644461 3.492499 2.135307 2.714282 15 H 4.890781 4.225241 2.783516 2.137956 3.463393 16 H 4.595957 3.461434 2.138190 2.777560 4.230274 17 S 2.793777 2.406948 2.780140 3.116616 3.024693 18 O 2.974313 2.953118 2.919233 2.505712 2.056093 19 O 3.216717 3.063420 3.903808 4.419764 4.119675 6 7 8 9 10 6 C 0.000000 7 H 4.882256 0.000000 8 H 2.174976 4.744679 0.000000 9 H 3.424340 2.474967 2.488620 0.000000 10 C 4.226703 1.079368 4.555336 2.662254 0.000000 11 C 3.659836 4.045711 5.272308 4.664279 2.966868 12 H 2.150890 5.604001 4.296961 4.938647 4.659888 13 H 1.086207 5.941622 2.479583 4.302684 5.309491 14 H 4.018964 5.126179 5.896381 5.608951 4.047141 15 H 4.581122 3.760017 5.962629 4.951650 2.735757 16 H 4.925268 1.799408 5.534731 3.741562 1.079595 17 S 3.098767 4.032292 3.434717 2.870372 3.642553 18 O 2.568493 4.682914 3.798425 3.781444 3.984788 19 O 3.783724 4.842535 3.417125 3.169008 4.702841 11 12 13 14 15 11 C 0.000000 12 H 2.676717 0.000000 13 H 4.533213 2.509153 0.000000 14 H 1.080683 2.491230 4.707747 0.000000 15 H 1.080685 3.755306 5.514367 1.802581 0.000000 16 H 2.733246 4.945216 5.999076 3.760350 2.129384 17 S 4.189516 3.698920 3.844820 4.828947 4.764517 18 O 3.420436 2.419893 3.227457 3.794746 4.213841 19 O 5.572932 4.786273 4.291484 6.203799 6.149924 16 17 18 19 16 H 0.000000 17 S 4.379535 0.000000 18 O 4.510568 1.447457 0.000000 19 O 5.557123 1.423577 2.611722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544563 -0.445190 1.745120 2 6 0 0.165217 0.768941 1.235609 3 6 0 -1.044561 0.906051 0.399851 4 6 0 -1.562133 -0.354311 -0.198084 5 6 0 -0.752152 -1.572385 0.053844 6 6 0 0.073071 -1.656180 1.144202 7 1 0 -1.263280 3.014733 0.661346 8 1 0 1.295441 -0.514577 2.534551 9 1 0 0.593711 1.693766 1.626793 10 6 0 -1.629627 2.100375 0.220013 11 6 0 -2.698691 -0.427818 -0.905886 12 1 0 -0.976799 -2.447465 -0.558140 13 1 0 0.486806 -2.604869 1.473837 14 1 0 -3.067714 -1.344285 -1.343821 15 1 0 -3.340989 0.420177 -1.096246 16 1 0 -2.521147 2.246695 -0.371009 17 16 0 1.412924 0.366899 -0.783051 18 8 0 0.686996 -0.812870 -1.202941 19 8 0 2.764636 0.531439 -0.367872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5178458 0.9337924 0.8587875 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 346.6728222483 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) = 0.454981648943E-02 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -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 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=1.41D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.39D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.44D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.69D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.84D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=3.95D-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 -- -1.17564 -1.10946 -1.08023 -1.01772 -0.99446 Alpha occ. eigenvalues -- -0.90390 -0.84655 -0.77270 -0.74357 -0.72031 Alpha occ. eigenvalues -- -0.63454 -0.61010 -0.60017 -0.58143 -0.54503 Alpha occ. eigenvalues -- -0.54270 -0.52891 -0.52434 -0.51318 -0.49297 Alpha occ. eigenvalues -- -0.47601 -0.45526 -0.44183 -0.43618 -0.42855 Alpha occ. eigenvalues -- -0.40417 -0.37965 -0.34793 -0.31754 Alpha virt. eigenvalues -- -0.03232 -0.01379 0.01599 0.02714 0.04540 Alpha virt. eigenvalues -- 0.08335 0.10148 0.13422 0.13532 0.14936 Alpha virt. eigenvalues -- 0.16303 0.17566 0.18833 0.19479 0.20400 Alpha virt. eigenvalues -- 0.20963 0.21162 0.21327 0.21722 0.22116 Alpha virt. eigenvalues -- 0.22231 0.22663 0.23411 0.28226 0.29192 Alpha virt. eigenvalues -- 0.29692 0.30322 0.33403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030376 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.913220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.988378 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.943032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308908 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.393130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.336016 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832594 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841433 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841062 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838218 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.821314 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.615131 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615826 Mulliken charges: 1 1 C -0.030376 2 C -0.305386 3 C 0.086780 4 C 0.011622 5 C 0.056968 6 C -0.308908 7 H 0.160390 8 H 0.147898 9 H 0.168113 10 C -0.393130 11 C -0.336016 12 H 0.147621 13 H 0.167406 14 H 0.158567 15 H 0.158938 16 H 0.161782 17 S 1.178686 18 O -0.615131 19 O -0.615826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117522 2 C -0.137273 3 C 0.086780 4 C 0.011622 5 C 0.204589 6 C -0.141502 10 C -0.070958 11 C -0.018511 17 S 1.178686 18 O -0.615131 19 O -0.615826 APT charges: 1 1 C -0.030376 2 C -0.305386 3 C 0.086780 4 C 0.011622 5 C 0.056968 6 C -0.308908 7 H 0.160390 8 H 0.147898 9 H 0.168113 10 C -0.393130 11 C -0.336016 12 H 0.147621 13 H 0.167406 14 H 0.158567 15 H 0.158938 16 H 0.161782 17 S 1.178686 18 O -0.615131 19 O -0.615826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.117522 2 C -0.137273 3 C 0.086780 4 C 0.011622 5 C 0.204589 6 C -0.141502 10 C -0.070958 11 C -0.018511 17 S 1.178686 18 O -0.615131 19 O -0.615826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1287 Y= 0.4691 Z= 0.1123 Tot= 2.1826 N-N= 3.466728222483D+02 E-N=-6.215903508759D+02 KE=-3.449613794698D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.490 12.391 96.587 29.502 4.028 62.596 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 0.000024966 0.000013205 0.000004519 2 6 -0.002669636 0.000847213 0.004321594 3 6 -0.000021835 0.000023999 -0.000027540 4 6 -0.000001034 0.000017290 0.000025217 5 6 -0.006911011 -0.003696919 0.006104245 6 6 -0.000036371 -0.000024585 -0.000009758 7 1 -0.000009140 0.000000569 0.000012357 8 1 -0.000000190 -0.000005987 -0.000003732 9 1 -0.000002947 0.000007549 0.000012406 10 6 0.000018945 0.000016839 -0.000025120 11 6 -0.000035238 -0.000012077 0.000017606 12 1 -0.000011774 0.000017325 -0.000019528 13 1 0.000010517 0.000002614 0.000008313 14 1 0.000001495 -0.000001924 -0.000014500 15 1 0.000005456 -0.000003339 -0.000008364 16 1 -0.000006307 -0.000000307 0.000006221 17 16 0.002646923 -0.000789845 -0.004296597 18 8 0.006900289 0.003568762 -0.006130148 19 8 0.000096893 0.000019620 0.000022807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006911011 RMS 0.002091136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014143493 RMS 0.002571444 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01458 0.00177 0.00644 0.01049 0.01166 Eigenvalues --- 0.01703 0.01815 0.01936 0.01990 0.02089 Eigenvalues --- 0.02320 0.02842 0.03773 0.04294 0.04434 Eigenvalues --- 0.04533 0.06622 0.07860 0.08530 0.08558 Eigenvalues --- 0.08676 0.10190 0.10518 0.10697 0.10809 Eigenvalues --- 0.10973 0.13689 0.13771 0.14898 0.15461 Eigenvalues --- 0.17903 0.18625 0.26010 0.26325 0.26853 Eigenvalues --- 0.26930 0.27268 0.27932 0.27946 0.28087 Eigenvalues --- 0.31803 0.37051 0.37845 0.39167 0.45984 Eigenvalues --- 0.49610 0.57507 0.60568 0.72277 0.75543 Eigenvalues --- 0.77048 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.75903 -0.22382 0.22030 0.21435 -0.20158 D10 D3 D24 D32 R18 1 0.18740 -0.18071 -0.16912 0.16795 -0.11732 RFO step: Lambda0=6.355502144D-03 Lambda=-1.76669775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.05938003 RMS(Int)= 0.00785752 Iteration 2 RMS(Cart)= 0.01190752 RMS(Int)= 0.00087062 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00087059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58942 0.00012 0.00000 0.02875 0.02896 2.61838 R2 2.70561 0.00082 0.00000 -0.03408 -0.03401 2.67160 R3 2.06304 0.00000 0.00000 0.00074 0.00074 2.06378 R4 2.79069 0.00031 0.00000 0.00164 0.00186 2.79255 R5 2.06312 0.00001 0.00000 -0.00053 -0.00053 2.06259 R6 2.81177 0.00081 0.00000 0.00028 0.00022 2.81199 R7 2.53608 0.00001 0.00000 -0.00145 -0.00145 2.53463 R8 2.80498 0.00058 0.00000 0.00970 0.00942 2.81440 R9 2.53403 0.00003 0.00000 -0.00224 -0.00224 2.53179 R10 2.58892 0.00070 0.00000 0.03172 0.03156 2.62048 R11 2.06210 0.00000 0.00000 -0.00022 -0.00022 2.06188 R12 3.88545 0.01414 0.00000 -0.27030 -0.27030 3.61516 R13 2.05263 0.00000 0.00000 -0.00166 -0.00166 2.05098 R14 2.03971 0.00000 0.00000 -0.00026 -0.00026 2.03945 R15 2.04014 0.00000 0.00000 -0.00063 -0.00063 2.03951 R16 2.04220 0.00001 0.00000 0.00017 0.00017 2.04237 R17 2.04220 0.00000 0.00000 0.00089 0.00089 2.04308 R18 2.73530 -0.00049 0.00000 0.03941 0.03941 2.77470 R19 2.69017 0.00010 0.00000 0.01050 0.01050 2.70067 A1 2.09695 0.00033 0.00000 -0.00613 -0.00805 2.08889 A2 2.11251 -0.00006 0.00000 -0.01030 -0.00944 2.10308 A3 2.06717 -0.00016 0.00000 0.01400 0.01481 2.08198 A4 2.11705 -0.00063 0.00000 -0.01956 -0.02312 2.09393 A5 2.10446 0.00040 0.00000 -0.00868 -0.00994 2.09452 A6 2.03270 0.00034 0.00000 0.00160 0.00002 2.03272 A7 2.01944 0.00030 0.00000 -0.01021 -0.01197 2.00746 A8 2.11250 -0.00017 0.00000 0.00812 0.00900 2.12150 A9 2.15117 -0.00014 0.00000 0.00214 0.00301 2.15418 A10 2.02316 0.00091 0.00000 -0.01052 -0.01273 2.01043 A11 2.15721 -0.00049 0.00000 0.00805 0.00915 2.16635 A12 2.10263 -0.00043 0.00000 0.00251 0.00361 2.10624 A13 2.11060 -0.00179 0.00000 -0.02779 -0.03188 2.07873 A14 2.03818 0.00066 0.00000 0.00991 0.00929 2.04747 A15 1.54586 0.00319 0.00000 0.04469 0.04579 1.59166 A16 2.11918 0.00081 0.00000 0.00008 -0.00058 2.11860 A17 1.65837 0.00346 0.00000 0.05986 0.06083 1.71920 A18 1.66847 -0.00505 0.00000 -0.01100 -0.01143 1.65704 A19 2.07221 0.00103 0.00000 -0.01227 -0.01459 2.05763 A20 2.07822 -0.00017 0.00000 0.01799 0.01901 2.09722 A21 2.12279 -0.00067 0.00000 -0.00885 -0.00784 2.11495 A22 2.15451 0.00000 0.00000 -0.00058 -0.00058 2.15393 A23 2.15794 0.00000 0.00000 0.00044 0.00044 2.15838 A24 1.97068 0.00000 0.00000 0.00013 0.00013 1.97080 A25 2.15293 0.00000 0.00000 0.00175 0.00175 2.15468 A26 2.15761 0.00000 0.00000 -0.00201 -0.00201 2.15561 A27 1.97264 0.00000 0.00000 0.00026 0.00026 1.97289 A28 2.28499 0.00002 0.00000 -0.03879 -0.03879 2.24620 A29 2.06553 0.01394 0.00000 0.03124 0.03124 2.09677 D1 0.36713 -0.00105 0.00000 0.12260 0.12224 0.48937 D2 -3.03981 -0.00046 0.00000 0.00319 0.00362 -3.03619 D3 -2.89919 0.00003 0.00000 0.10058 0.10033 -2.79887 D4 -0.02295 0.00061 0.00000 -0.01883 -0.01829 -0.04124 D5 0.00628 0.00071 0.00000 0.00556 0.00568 0.01196 D6 2.99914 0.00205 0.00000 -0.01843 -0.01858 2.98057 D7 -3.01379 -0.00034 0.00000 0.02869 0.02902 -2.98477 D8 -0.02093 0.00099 0.00000 0.00471 0.00477 -0.01616 D9 -0.32283 0.00116 0.00000 -0.11185 -0.11128 -0.43410 D10 2.80561 0.00026 0.00000 -0.10818 -0.10778 2.69782 D11 3.07373 0.00058 0.00000 0.00422 0.00457 3.07830 D12 -0.08102 -0.00032 0.00000 0.00788 0.00806 -0.07296 D13 -0.06185 -0.00095 0.00000 -0.01418 -0.01407 -0.07592 D14 3.05906 -0.00194 0.00000 -0.01249 -0.01259 3.04647 D15 3.09323 -0.00004 0.00000 -0.01799 -0.01769 3.07554 D16 -0.06905 -0.00102 0.00000 -0.01629 -0.01620 -0.08525 D17 0.00166 0.00047 0.00000 -0.00555 -0.00546 -0.00380 D18 -3.12741 0.00049 0.00000 -0.00432 -0.00424 -3.13164 D19 3.12907 -0.00049 0.00000 -0.00169 -0.00177 3.12730 D20 0.00001 -0.00047 0.00000 -0.00046 -0.00055 -0.00054 D21 0.42715 0.00025 0.00000 0.13734 0.13651 0.56366 D22 -2.89844 -0.00162 0.00000 0.03104 0.03069 -2.86775 D23 -1.23080 -0.00565 0.00000 0.04151 0.04180 -1.18901 D24 -2.69445 0.00120 0.00000 0.13562 0.13500 -2.55945 D25 0.26314 -0.00067 0.00000 0.02932 0.02918 0.29232 D26 1.93078 -0.00469 0.00000 0.03979 0.04029 1.97106 D27 3.13452 0.00049 0.00000 -0.00140 -0.00127 3.13325 D28 -0.00915 0.00051 0.00000 -0.00387 -0.00375 -0.01290 D29 -0.02865 -0.00052 0.00000 0.00023 0.00011 -0.02854 D30 3.11086 -0.00050 0.00000 -0.00224 -0.00236 3.10850 D31 -0.40889 -0.00015 0.00000 -0.13587 -0.13495 -0.54384 D32 2.88539 -0.00157 0.00000 -0.11361 -0.11281 2.77258 D33 2.92530 0.00184 0.00000 -0.02545 -0.02553 2.89977 D34 -0.06360 0.00042 0.00000 -0.00319 -0.00339 -0.06699 D35 1.18534 0.00548 0.00000 -0.05040 -0.05082 1.13452 D36 -1.80356 0.00406 0.00000 -0.02814 -0.02868 -1.83224 D37 1.18127 -0.00040 0.00000 0.03257 0.03298 1.21425 D38 -0.92927 0.00104 0.00000 0.05516 0.05489 -0.87439 D39 -3.06390 0.00046 0.00000 0.04664 0.04651 -3.01739 D40 1.90484 0.00002 0.00000 -0.06535 -0.06535 1.83950 Item Value Threshold Converged? Maximum Force 0.014143 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.212834 0.001800 NO RMS Displacement 0.061775 0.001200 NO Predicted change in Energy= 2.818463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069883 0.454402 -0.011773 2 6 0 -1.391007 1.673485 -0.586727 3 6 0 -2.634540 1.814421 -1.372552 4 6 0 -3.150130 0.551293 -1.966641 5 6 0 -2.283937 -0.643466 -1.765819 6 6 0 -1.530347 -0.742903 -0.606012 7 1 0 -2.875769 3.914725 -1.075184 8 1 0 -0.355288 0.401392 0.812386 9 1 0 -0.958399 2.594298 -0.191410 10 6 0 -3.242989 3.001008 -1.516778 11 6 0 -4.314198 0.449296 -2.622012 12 1 0 -2.479509 -1.514706 -2.392867 13 1 0 -1.163991 -1.702156 -0.254506 14 1 0 -4.674876 -0.472515 -3.055890 15 1 0 -4.991613 1.279160 -2.768053 16 1 0 -4.155988 3.141281 -2.074955 17 16 0 -0.161847 1.257292 -2.487003 18 8 0 -0.940210 0.087928 -2.914405 19 8 0 1.194101 1.312919 -2.038964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385589 0.000000 3 C 2.479824 1.477755 0.000000 4 C 2.856278 2.501598 1.488040 0.000000 5 C 2.399150 2.748789 2.513720 1.489318 0.000000 6 C 1.413749 2.420479 2.889071 2.479910 1.386700 7 H 4.045479 2.732446 2.134923 3.490364 4.648047 8 H 1.092105 2.156027 3.459132 3.944186 3.385049 9 H 2.150315 1.091477 2.193799 3.482671 3.836526 10 C 3.670509 2.461128 1.341269 2.492409 3.776770 11 C 4.164007 3.766440 2.499193 1.339765 2.459503 12 H 3.396181 3.822505 3.485422 2.213539 1.091099 13 H 2.172215 3.399539 3.972261 3.457483 2.158511 14 H 4.808514 4.635287 3.496666 2.135298 2.722149 15 H 4.863875 4.228243 2.791007 2.136144 3.468785 16 H 4.582585 3.466175 2.137459 2.780561 4.233727 17 S 2.756071 2.301108 2.768864 3.114329 2.938751 18 O 2.928548 2.852243 2.868596 2.448818 1.913058 19 O 3.157875 2.986935 3.918431 4.411082 3.999850 6 7 8 9 10 6 C 0.000000 7 H 4.870706 0.000000 8 H 2.168416 4.717971 0.000000 9 H 3.411148 2.490159 2.485998 0.000000 10 C 4.216576 1.079229 4.530103 2.672334 0.000000 11 C 3.638052 4.058442 5.241217 4.665860 2.979977 12 H 2.165511 5.601074 4.296207 4.903479 4.662844 13 H 1.085329 5.929001 2.493427 4.301833 5.294839 14 H 3.995382 5.138858 5.863968 5.605604 4.060114 15 H 4.554506 3.780054 5.923304 4.963416 2.754657 16 H 4.913112 1.799088 5.503549 3.751201 1.079261 17 S 3.067849 4.052228 3.414082 2.773414 3.670875 18 O 2.523335 4.666208 3.785415 3.700935 3.967643 19 O 3.701671 4.925658 3.370710 3.112659 4.775992 11 12 13 14 15 11 C 0.000000 12 H 2.697387 0.000000 13 H 4.489726 2.517600 0.000000 14 H 1.080776 2.519007 4.656832 0.000000 15 H 1.081153 3.775860 5.464143 1.803202 0.000000 16 H 2.751560 4.958817 5.977037 3.780344 2.155493 17 S 4.232388 3.614471 3.840139 4.866549 4.837986 18 O 3.405859 2.282516 3.213960 3.779133 4.225437 19 O 5.605992 4.649315 4.223217 6.218264 6.228625 16 17 18 19 16 H 0.000000 17 S 4.435354 0.000000 18 O 4.513188 1.468310 0.000000 19 O 5.653995 1.429136 2.611951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558755 -0.339544 1.737521 2 6 0 0.199063 0.842652 1.110710 3 6 0 -1.060266 0.916714 0.341056 4 6 0 -1.555129 -0.385177 -0.182828 5 6 0 -0.657343 -1.548486 0.059580 6 6 0 0.117413 -1.574437 1.209370 7 1 0 -1.346864 3.022756 0.541921 8 1 0 1.287891 -0.336211 2.550566 9 1 0 0.615915 1.791218 1.453899 10 6 0 -1.699289 2.080561 0.151025 11 6 0 -2.727051 -0.545573 -0.811986 12 1 0 -0.842265 -2.453226 -0.521580 13 1 0 0.512408 -2.506894 1.599810 14 1 0 -3.072615 -1.495328 -1.194904 15 1 0 -3.426486 0.260375 -0.985570 16 1 0 -2.624458 2.172588 -0.397061 17 16 0 1.406389 0.363957 -0.788846 18 8 0 0.649360 -0.842360 -1.146116 19 8 0 2.767807 0.472503 -0.367912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5678253 0.9405872 0.8583327 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 348.0017191025 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.023974 -0.004271 -0.008317 Ang= 2.95 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) = 0.653101835536E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.000676783 -0.006238999 0.000362372 2 6 0.000210530 0.003886889 -0.002088067 3 6 -0.000434018 0.000094064 -0.000145951 4 6 -0.001393738 0.000593786 -0.000562546 5 6 -0.002095194 0.000858085 -0.004123756 6 6 0.004851148 0.001639805 0.004635775 7 1 0.000009578 -0.000005552 0.000006337 8 1 -0.000317394 -0.000070653 0.000175013 9 1 -0.000141354 0.000216762 0.000379916 10 6 0.000090898 -0.000168010 -0.000120561 11 6 0.000145270 0.000113548 0.000150997 12 1 -0.000621406 -0.000606890 0.000094080 13 1 -0.000221699 0.000043169 0.000365868 14 1 0.000000275 0.000002247 0.000022587 15 1 0.000038024 0.000011300 -0.000059273 16 1 0.000025009 0.000003332 -0.000050405 17 16 0.001100342 0.004159965 0.002149657 18 8 -0.002296678 -0.004680939 -0.001651065 19 8 0.000373624 0.000148089 0.000459024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238999 RMS 0.001809018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200135 RMS 0.001179010 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03627 0.00201 0.00684 0.01060 0.01288 Eigenvalues --- 0.01707 0.01816 0.01936 0.01992 0.02098 Eigenvalues --- 0.02325 0.02840 0.03881 0.04292 0.04434 Eigenvalues --- 0.04540 0.06636 0.07828 0.08529 0.08564 Eigenvalues --- 0.08688 0.10172 0.10493 0.10693 0.10806 Eigenvalues --- 0.10937 0.13673 0.13731 0.14896 0.15444 Eigenvalues --- 0.17897 0.18594 0.26009 0.26323 0.26853 Eigenvalues --- 0.26930 0.27264 0.27926 0.27946 0.28087 Eigenvalues --- 0.31575 0.37010 0.37800 0.39162 0.45975 Eigenvalues --- 0.49609 0.57454 0.60483 0.72257 0.75543 Eigenvalues --- 0.77046 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 -0.76545 0.21278 -0.20421 -0.19048 0.18257 D3 D10 D32 D24 R18 1 0.17908 -0.17000 -0.16068 0.15392 0.15139 RFO step: Lambda0=2.802953796D-04 Lambda=-4.49669959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01802098 RMS(Int)= 0.00017334 Iteration 2 RMS(Cart)= 0.00024953 RMS(Int)= 0.00003896 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61838 0.00450 0.00000 0.00306 0.00306 2.62144 R2 2.67160 -0.00284 0.00000 -0.00201 -0.00201 2.66959 R3 2.06378 -0.00007 0.00000 -0.00026 -0.00026 2.06352 R4 2.79255 0.00102 0.00000 0.00027 0.00027 2.79282 R5 2.06259 0.00026 0.00000 0.00035 0.00035 2.06295 R6 2.81199 0.00034 0.00000 0.00007 0.00007 2.81205 R7 2.53463 -0.00019 0.00000 0.00025 0.00025 2.53488 R8 2.81440 0.00100 0.00000 -0.00142 -0.00142 2.81298 R9 2.53179 -0.00023 0.00000 0.00006 0.00006 2.53185 R10 2.62048 0.00520 0.00000 0.00225 0.00225 2.62273 R11 2.06188 0.00054 0.00000 0.00099 0.00099 2.06287 R12 3.61516 -0.00130 0.00000 0.06754 0.06754 3.68269 R13 2.05098 0.00001 0.00000 0.00011 0.00011 2.05109 R14 2.03945 0.00000 0.00000 0.00012 0.00012 2.03956 R15 2.03951 0.00001 0.00000 0.00008 0.00008 2.03959 R16 2.04237 -0.00001 0.00000 0.00010 0.00010 2.04247 R17 2.04308 -0.00001 0.00000 0.00002 0.00002 2.04310 R18 2.77470 0.00497 0.00000 0.00362 0.00362 2.77833 R19 2.70067 0.00050 0.00000 0.00058 0.00058 2.70126 A1 2.08889 -0.00007 0.00000 0.00297 0.00285 2.09174 A2 2.10308 0.00011 0.00000 -0.00168 -0.00165 2.10142 A3 2.08198 -0.00002 0.00000 0.00026 0.00029 2.08227 A4 2.09393 0.00003 0.00000 0.00485 0.00472 2.09865 A5 2.09452 -0.00004 0.00000 -0.00116 -0.00114 2.09338 A6 2.03272 -0.00004 0.00000 0.00037 0.00040 2.03312 A7 2.00746 0.00051 0.00000 0.00364 0.00352 2.01098 A8 2.12150 -0.00016 0.00000 -0.00166 -0.00161 2.11990 A9 2.15418 -0.00034 0.00000 -0.00195 -0.00190 2.15228 A10 2.01043 -0.00053 0.00000 0.00195 0.00183 2.01227 A11 2.16635 0.00014 0.00000 -0.00156 -0.00150 2.16485 A12 2.10624 0.00040 0.00000 -0.00045 -0.00039 2.10584 A13 2.07873 0.00050 0.00000 0.00772 0.00760 2.08633 A14 2.04747 -0.00005 0.00000 -0.00178 -0.00177 2.04570 A15 1.59166 -0.00051 0.00000 -0.00074 -0.00067 1.59099 A16 2.11860 -0.00035 0.00000 -0.00252 -0.00249 2.11610 A17 1.71920 -0.00114 0.00000 -0.02064 -0.02062 1.69858 A18 1.65704 0.00138 0.00000 0.01033 0.01030 1.66734 A19 2.05763 -0.00024 0.00000 0.00311 0.00295 2.06058 A20 2.09722 -0.00012 0.00000 -0.00044 -0.00044 2.09678 A21 2.11495 0.00038 0.00000 0.00023 0.00023 2.11518 A22 2.15393 -0.00001 0.00000 -0.00002 -0.00002 2.15391 A23 2.15838 0.00000 0.00000 0.00011 0.00011 2.15849 A24 1.97080 0.00001 0.00000 -0.00008 -0.00008 1.97073 A25 2.15468 -0.00001 0.00000 -0.00017 -0.00017 2.15451 A26 2.15561 0.00000 0.00000 0.00019 0.00019 2.15579 A27 1.97289 0.00001 0.00000 -0.00001 -0.00001 1.97288 A28 2.24620 0.00047 0.00000 -0.00008 -0.00008 2.24613 A29 2.09677 -0.00503 0.00000 -0.01799 -0.01799 2.07878 D1 0.48937 -0.00007 0.00000 -0.02297 -0.02298 0.46639 D2 -3.03619 -0.00020 0.00000 -0.01085 -0.01086 -3.04705 D3 -2.79887 0.00006 0.00000 -0.01069 -0.01071 -2.80957 D4 -0.04124 -0.00008 0.00000 0.00143 0.00142 -0.03983 D5 0.01196 -0.00028 0.00000 -0.00844 -0.00844 0.00352 D6 2.98057 -0.00011 0.00000 0.01017 0.01017 2.99074 D7 -2.98477 -0.00041 0.00000 -0.02040 -0.02041 -3.00518 D8 -0.01616 -0.00024 0.00000 -0.00179 -0.00180 -0.01796 D9 -0.43410 -0.00001 0.00000 0.02963 0.02964 -0.40446 D10 2.69782 0.00014 0.00000 0.03247 0.03248 2.73031 D11 3.07830 0.00013 0.00000 0.01830 0.01829 3.09659 D12 -0.07296 0.00027 0.00000 0.02114 0.02114 -0.05182 D13 -0.07592 0.00016 0.00000 -0.00697 -0.00698 -0.08290 D14 3.04647 0.00030 0.00000 -0.01031 -0.01032 3.03615 D15 3.07554 0.00001 0.00000 -0.00988 -0.00988 3.06566 D16 -0.08525 0.00015 0.00000 -0.01322 -0.01323 -0.09848 D17 -0.00380 -0.00008 0.00000 -0.00268 -0.00268 -0.00647 D18 -3.13164 -0.00013 0.00000 -0.00357 -0.00356 -3.13520 D19 3.12730 0.00008 0.00000 0.00044 0.00043 3.12773 D20 -0.00054 0.00003 0.00000 -0.00045 -0.00045 -0.00100 D21 0.56366 -0.00029 0.00000 -0.02205 -0.02209 0.54158 D22 -2.86775 -0.00003 0.00000 -0.00995 -0.00995 -2.87770 D23 -1.18901 0.00125 0.00000 0.00118 0.00118 -1.18783 D24 -2.55945 -0.00043 0.00000 -0.01882 -0.01885 -2.57830 D25 0.29232 -0.00016 0.00000 -0.00672 -0.00671 0.28561 D26 1.97106 0.00112 0.00000 0.00441 0.00441 1.97548 D27 3.13325 -0.00005 0.00000 0.00155 0.00155 3.13480 D28 -0.01290 -0.00001 0.00000 0.00303 0.00303 -0.00987 D29 -0.02854 0.00008 0.00000 -0.00194 -0.00194 -0.03048 D30 3.10850 0.00013 0.00000 -0.00046 -0.00046 3.10804 D31 -0.54384 0.00028 0.00000 0.03047 0.03051 -0.51333 D32 2.77258 0.00015 0.00000 0.01173 0.01176 2.78435 D33 2.89977 -0.00006 0.00000 0.01763 0.01765 2.91742 D34 -0.06699 -0.00018 0.00000 -0.00111 -0.00110 -0.06809 D35 1.13452 -0.00087 0.00000 0.01934 0.01930 1.15382 D36 -1.83224 -0.00100 0.00000 0.00060 0.00055 -1.83169 D37 1.21425 -0.00051 0.00000 -0.02453 -0.02454 1.18971 D38 -0.87439 -0.00080 0.00000 -0.02999 -0.03001 -0.90439 D39 -3.01739 -0.00053 0.00000 -0.02569 -0.02567 -3.04306 D40 1.83950 -0.00063 0.00000 0.01636 0.01636 1.85586 Item Value Threshold Converged? Maximum Force 0.005200 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.078627 0.001800 NO RMS Displacement 0.018035 0.001200 NO Predicted change in Energy=-8.532317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062839 0.445535 -0.013973 2 6 0 -1.397053 1.669740 -0.574304 3 6 0 -2.633454 1.810793 -1.371545 4 6 0 -3.154142 0.548399 -1.962827 5 6 0 -2.296392 -0.650884 -1.758352 6 6 0 -1.520532 -0.749774 -0.611834 7 1 0 -2.862277 3.915166 -1.092585 8 1 0 -0.347995 0.391506 0.809723 9 1 0 -0.972722 2.589420 -0.167043 10 6 0 -3.231750 3.000741 -1.530973 11 6 0 -4.319597 0.451305 -2.616540 12 1 0 -2.504395 -1.524916 -2.378389 13 1 0 -1.150451 -1.709211 -0.264571 14 1 0 -4.685828 -0.469670 -3.047661 15 1 0 -4.992056 1.284767 -2.765051 16 1 0 -4.137606 3.143603 -2.100101 17 16 0 -0.170569 1.271157 -2.488664 18 8 0 -0.920845 0.084952 -2.926353 19 8 0 1.180082 1.354527 -2.028121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387209 0.000000 3 C 2.484705 1.477895 0.000000 4 C 2.860448 2.504547 1.488075 0.000000 5 C 2.401384 2.756097 2.514574 1.488565 0.000000 6 C 1.412688 2.422953 2.893485 2.485783 1.387891 7 H 4.054592 2.730830 2.135080 3.489645 4.648901 8 H 1.091969 2.156371 3.463470 3.947925 3.387896 9 H 2.151231 1.091664 2.194337 3.485570 3.844988 10 C 3.678931 2.460262 1.341399 2.491285 3.776368 11 C 4.168916 3.767834 2.498259 1.339796 2.458590 12 H 3.398709 3.832330 3.486738 2.212125 1.091624 13 H 2.171039 3.402067 3.976822 3.463474 2.159773 14 H 4.813203 4.637953 3.496015 2.135274 2.721133 15 H 4.869444 4.227484 2.789546 2.136289 3.467966 16 H 4.591917 3.465683 2.137675 2.778692 4.231429 17 S 2.757153 2.308226 2.757710 3.114577 2.957484 18 O 2.938051 2.875841 2.885998 2.476041 1.948796 19 O 3.148611 2.975662 3.896450 4.409036 4.022476 6 7 8 9 10 6 C 0.000000 7 H 4.877814 0.000000 8 H 2.167531 4.728273 0.000000 9 H 3.412939 2.486895 2.484991 0.000000 10 C 4.223676 1.079291 4.539053 2.670711 0.000000 11 C 3.646395 4.055189 5.245615 4.666170 2.976826 12 H 2.165536 5.601416 4.299627 4.915672 4.661408 13 H 1.085390 5.937135 2.492200 4.303409 5.302756 14 H 4.003849 5.135607 5.868376 5.607420 4.056901 15 H 4.563680 3.775196 5.928257 4.960525 2.750672 16 H 4.921626 1.799129 5.513826 3.749710 1.079302 17 S 3.070676 4.023073 3.418277 2.787685 3.644099 18 O 2.532467 4.669305 3.792149 3.726774 3.973562 19 O 3.705032 4.875732 3.363894 3.102117 4.735127 11 12 13 14 15 11 C 0.000000 12 H 2.693905 0.000000 13 H 4.499230 2.517012 0.000000 14 H 1.080827 2.513985 4.667006 0.000000 15 H 1.081164 3.772570 5.474873 1.803245 0.000000 16 H 2.747417 4.953776 5.986825 3.775469 2.151166 17 S 4.231187 3.643751 3.845692 4.871398 4.829422 18 O 3.432450 2.323697 3.218201 3.807548 4.247392 19 O 5.604330 4.689269 4.234145 6.227043 6.216367 16 17 18 19 16 H 0.000000 17 S 4.403910 0.000000 18 O 4.515041 1.470227 0.000000 19 O 5.611041 1.429443 2.613912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566655 -0.389711 1.727741 2 6 0 0.205883 0.812976 1.138051 3 6 0 -1.047200 0.914752 0.361136 4 6 0 -1.562519 -0.371110 -0.182346 5 6 0 -0.685449 -1.552962 0.040811 6 6 0 0.113312 -1.607934 1.174477 7 1 0 -1.298128 3.023485 0.582144 8 1 0 1.297689 -0.410231 2.538644 9 1 0 0.625845 1.749615 1.509630 10 6 0 -1.663906 2.091855 0.178237 11 6 0 -2.738836 -0.502194 -0.810160 12 1 0 -0.893784 -2.447619 -0.548959 13 1 0 0.502430 -2.551897 1.542707 14 1 0 -3.101150 -1.440112 -1.206673 15 1 0 -3.424824 0.318010 -0.970169 16 1 0 -2.582217 2.206367 -0.377178 17 16 0 1.400816 0.372844 -0.787131 18 8 0 0.657898 -0.835157 -1.174912 19 8 0 2.758783 0.486763 -0.355555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587746 0.9422258 0.8580364 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 347.7130907916 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010066 -0.001132 0.003702 Ang= -1.24 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) = 0.644493457906E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.000091974 0.000123443 0.000199003 2 6 -0.000494925 0.000073662 0.000079180 3 6 -0.000061145 -0.000042183 0.000067884 4 6 0.000409515 0.000027730 -0.000055547 5 6 -0.000565321 -0.000336728 0.000586691 6 6 -0.000135652 -0.000083358 -0.000221724 7 1 -0.000001434 0.000001437 -0.000002417 8 1 0.000081538 -0.000025753 -0.000039134 9 1 0.000049856 0.000005482 -0.000032493 10 6 0.000013889 0.000016356 -0.000042375 11 6 0.000035582 -0.000006961 -0.000109707 12 1 0.000135697 0.000130801 -0.000056043 13 1 0.000109056 -0.000015993 -0.000077197 14 1 -0.000002857 -0.000004184 -0.000009204 15 1 -0.000006359 0.000004993 0.000005019 16 1 0.000004406 0.000005476 -0.000003001 17 16 0.000279284 -0.000043272 0.000076672 18 8 -0.000139510 0.000143671 -0.000201322 19 8 0.000196405 0.000025382 -0.000164283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586691 RMS 0.000171217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267064 RMS 0.000192712 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04238 0.00212 0.00778 0.01060 0.01290 Eigenvalues --- 0.01707 0.01813 0.01935 0.01995 0.02090 Eigenvalues --- 0.02431 0.02844 0.03869 0.04377 0.04452 Eigenvalues --- 0.04566 0.06674 0.07888 0.08530 0.08561 Eigenvalues --- 0.08675 0.10182 0.10503 0.10696 0.10809 Eigenvalues --- 0.10944 0.13679 0.13741 0.14896 0.15463 Eigenvalues --- 0.17904 0.18601 0.26009 0.26331 0.26853 Eigenvalues --- 0.26930 0.27265 0.27928 0.27946 0.28088 Eigenvalues --- 0.31958 0.37036 0.37821 0.39166 0.45975 Eigenvalues --- 0.49609 0.57477 0.60580 0.72236 0.75543 Eigenvalues --- 0.77045 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D10 1 0.75608 -0.21497 0.21220 0.20106 0.18638 D21 D3 D32 D24 R18 1 -0.18624 -0.17812 0.16312 -0.15827 -0.14806 RFO step: Lambda0=9.307965949D-06 Lambda=-1.56395752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499174 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62144 0.00016 0.00000 0.00159 0.00159 2.62303 R2 2.66959 0.00025 0.00000 -0.00143 -0.00143 2.66817 R3 2.06352 0.00003 0.00000 0.00001 0.00001 2.06353 R4 2.79282 -0.00017 0.00000 -0.00012 -0.00012 2.79270 R5 2.06295 0.00001 0.00000 0.00007 0.00007 2.06302 R6 2.81205 -0.00013 0.00000 -0.00015 -0.00015 2.81191 R7 2.53488 0.00002 0.00000 -0.00003 -0.00003 2.53485 R8 2.81298 -0.00012 0.00000 0.00016 0.00016 2.81314 R9 2.53185 0.00003 0.00000 0.00004 0.00004 2.53189 R10 2.62273 -0.00014 0.00000 0.00141 0.00141 2.62414 R11 2.06287 -0.00010 0.00000 -0.00014 -0.00014 2.06273 R12 3.68269 0.00046 0.00000 -0.01362 -0.01362 3.66907 R13 2.05109 0.00003 0.00000 0.00002 0.00002 2.05111 R14 2.03956 0.00000 0.00000 -0.00003 -0.00003 2.03954 R15 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R16 2.04247 0.00001 0.00000 0.00000 0.00000 2.04247 R17 2.04310 0.00001 0.00000 0.00002 0.00002 2.04313 R18 2.77833 0.00020 0.00000 0.00239 0.00239 2.78071 R19 2.70126 0.00013 0.00000 0.00048 0.00048 2.70173 A1 2.09174 -0.00006 0.00000 -0.00064 -0.00064 2.09110 A2 2.10142 0.00006 0.00000 -0.00015 -0.00015 2.10127 A3 2.08227 0.00001 0.00000 0.00062 0.00062 2.08290 A4 2.09865 0.00010 0.00000 -0.00021 -0.00021 2.09844 A5 2.09338 -0.00004 0.00000 -0.00085 -0.00085 2.09253 A6 2.03312 -0.00001 0.00000 -0.00015 -0.00015 2.03296 A7 2.01098 -0.00011 0.00000 -0.00040 -0.00041 2.01058 A8 2.11990 0.00006 0.00000 0.00024 0.00024 2.12014 A9 2.15228 0.00005 0.00000 0.00018 0.00018 2.15246 A10 2.01227 0.00021 0.00000 -0.00021 -0.00022 2.01205 A11 2.16485 -0.00008 0.00000 0.00025 0.00025 2.16511 A12 2.10584 -0.00013 0.00000 0.00001 0.00001 2.10586 A13 2.08633 0.00002 0.00000 0.00045 0.00045 2.08679 A14 2.04570 -0.00010 0.00000 0.00016 0.00016 2.04586 A15 1.59099 0.00006 0.00000 -0.00344 -0.00344 1.58755 A16 2.11610 0.00011 0.00000 -0.00038 -0.00038 2.11572 A17 1.69858 0.00016 0.00000 0.00264 0.00264 1.70122 A18 1.66734 -0.00032 0.00000 -0.00014 -0.00014 1.66719 A19 2.06058 -0.00005 0.00000 -0.00030 -0.00030 2.06028 A20 2.09678 0.00006 0.00000 0.00071 0.00071 2.09749 A21 2.11518 0.00000 0.00000 -0.00061 -0.00061 2.11457 A22 2.15391 0.00000 0.00000 0.00004 0.00004 2.15395 A23 2.15849 0.00000 0.00000 0.00000 0.00000 2.15849 A24 1.97073 -0.00001 0.00000 -0.00004 -0.00004 1.97069 A25 2.15451 0.00001 0.00000 0.00006 0.00006 2.15457 A26 2.15579 0.00000 0.00000 -0.00007 -0.00007 2.15572 A27 1.97288 0.00000 0.00000 0.00001 0.00001 1.97288 A28 2.24613 -0.00004 0.00000 -0.00146 -0.00146 2.24467 A29 2.07878 0.00127 0.00000 0.00290 0.00290 2.08168 D1 0.46639 -0.00013 0.00000 0.00336 0.00336 0.46975 D2 -3.04705 0.00001 0.00000 -0.00042 -0.00042 -3.04747 D3 -2.80957 -0.00011 0.00000 0.00194 0.00193 -2.80764 D4 -0.03983 0.00003 0.00000 -0.00184 -0.00184 -0.04166 D5 0.00352 0.00005 0.00000 -0.00023 -0.00023 0.00329 D6 2.99074 0.00008 0.00000 -0.00178 -0.00178 2.98896 D7 -3.00518 0.00003 0.00000 0.00123 0.00123 -3.00395 D8 -0.01796 0.00006 0.00000 -0.00031 -0.00031 -0.01828 D9 -0.40446 0.00009 0.00000 -0.00548 -0.00548 -0.40995 D10 2.73031 0.00010 0.00000 -0.00314 -0.00314 2.72717 D11 3.09659 -0.00004 0.00000 -0.00169 -0.00169 3.09490 D12 -0.05182 -0.00003 0.00000 0.00065 0.00065 -0.05117 D13 -0.08290 0.00002 0.00000 0.00444 0.00444 -0.07846 D14 3.03615 -0.00001 0.00000 0.00729 0.00729 3.04344 D15 3.06566 0.00000 0.00000 0.00205 0.00205 3.06771 D16 -0.09848 -0.00003 0.00000 0.00490 0.00490 -0.09358 D17 -0.00647 -0.00001 0.00000 -0.00153 -0.00153 -0.00801 D18 -3.13520 -0.00001 0.00000 -0.00117 -0.00117 -3.13637 D19 3.12773 0.00001 0.00000 0.00100 0.00100 3.12873 D20 -0.00100 0.00000 0.00000 0.00137 0.00137 0.00037 D21 0.54158 -0.00010 0.00000 -0.00161 -0.00161 0.53996 D22 -2.87770 0.00002 0.00000 -0.00078 -0.00078 -2.87848 D23 -1.18783 -0.00032 0.00000 -0.00272 -0.00272 -1.19055 D24 -2.57830 -0.00007 0.00000 -0.00436 -0.00436 -2.58267 D25 0.28561 0.00005 0.00000 -0.00353 -0.00353 0.28207 D26 1.97548 -0.00029 0.00000 -0.00548 -0.00548 1.97000 D27 3.13480 0.00001 0.00000 -0.00103 -0.00103 3.13377 D28 -0.00987 0.00001 0.00000 -0.00100 -0.00100 -0.01087 D29 -0.03048 -0.00002 0.00000 0.00197 0.00197 -0.02851 D30 3.10804 -0.00002 0.00000 0.00199 0.00199 3.11003 D31 -0.51333 0.00014 0.00000 -0.00063 -0.00063 -0.51396 D32 2.78435 0.00010 0.00000 0.00081 0.00081 2.78515 D33 2.91742 0.00005 0.00000 -0.00159 -0.00159 2.91584 D34 -0.06809 0.00001 0.00000 -0.00015 -0.00015 -0.06824 D35 1.15382 0.00030 0.00000 -0.00302 -0.00302 1.15080 D36 -1.83169 0.00026 0.00000 -0.00158 -0.00158 -1.83327 D37 1.18971 0.00035 0.00000 0.01086 0.01086 1.20057 D38 -0.90439 0.00031 0.00000 0.01070 0.01070 -0.89370 D39 -3.04306 0.00023 0.00000 0.01060 0.01060 -3.03246 D40 1.85586 0.00046 0.00000 -0.00188 -0.00188 1.85397 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.025756 0.001800 NO RMS Displacement 0.005002 0.001200 NO Predicted change in Energy=-3.164727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061709 0.446944 -0.013733 2 6 0 -1.396475 1.670973 -0.576196 3 6 0 -2.635145 1.811262 -1.369922 4 6 0 -3.154311 0.548876 -1.962361 5 6 0 -2.295855 -0.649877 -1.757123 6 6 0 -1.519323 -0.748245 -0.610112 7 1 0 -2.866004 3.915149 -1.089015 8 1 0 -0.345769 0.394351 0.809111 9 1 0 -0.972167 2.590930 -0.169433 10 6 0 -3.235008 3.000639 -1.527586 11 6 0 -4.317363 0.451702 -2.620376 12 1 0 -2.502712 -1.524159 -2.377061 13 1 0 -1.148526 -1.707681 -0.263581 14 1 0 -4.681905 -0.469220 -3.053041 15 1 0 -4.989370 1.285135 -2.771174 16 1 0 -4.141989 3.142860 -2.095072 17 16 0 -0.170438 1.268871 -2.485104 18 8 0 -0.930481 0.087747 -2.923928 19 8 0 1.184131 1.340897 -2.033456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388049 0.000000 3 C 2.485219 1.477832 0.000000 4 C 2.861210 2.504105 1.487997 0.000000 5 C 2.401155 2.754963 2.514408 1.488650 0.000000 6 C 1.411933 2.422573 2.893691 2.486822 1.388637 7 H 4.054646 2.731084 2.135075 3.489649 4.648752 8 H 1.091974 2.157040 3.463678 3.948777 3.388038 9 H 2.151496 1.091702 2.194209 3.485158 3.843922 10 C 3.679176 2.460357 1.341383 2.491321 3.776369 11 C 4.170599 3.767875 2.498379 1.339820 2.458694 12 H 3.398096 3.830894 3.486675 2.212246 1.091550 13 H 2.170799 3.402133 3.977057 3.464256 2.160088 14 H 4.814828 4.637805 3.496100 2.135333 2.721264 15 H 4.871608 4.227966 2.789747 2.136281 3.468083 16 H 4.592173 3.465730 2.137656 2.778826 4.231699 17 S 2.752744 2.304079 2.759094 3.113704 2.954479 18 O 2.935214 2.869774 2.879466 2.466308 1.941589 19 O 3.149957 2.981959 3.904919 4.410718 4.018687 6 7 8 9 10 6 C 0.000000 7 H 4.877513 0.000000 8 H 2.167244 4.727629 0.000000 9 H 3.412282 2.487127 2.484931 0.000000 10 C 4.223679 1.079277 4.538787 2.670747 0.000000 11 C 3.648296 4.055487 5.247688 4.666236 2.977039 12 H 2.165919 5.601528 4.299392 4.914280 4.661723 13 H 1.085399 5.936942 2.492714 4.303257 5.302771 14 H 4.005956 5.135912 5.870609 5.607305 4.057147 15 H 4.565748 3.775621 5.930849 4.961056 2.750863 16 H 4.921806 1.799089 5.513607 3.749731 1.079297 17 S 3.066568 4.027149 3.412825 2.784411 3.647938 18 O 2.529696 4.664993 3.790972 3.722218 3.968067 19 O 3.701228 4.891046 3.364035 3.112360 4.747572 11 12 13 14 15 11 C 0.000000 12 H 2.693732 0.000000 13 H 4.500994 2.516803 0.000000 14 H 1.080827 2.513708 4.669008 0.000000 15 H 1.081177 3.772391 5.476956 1.803260 0.000000 16 H 2.747550 4.954575 5.986896 3.775756 2.150885 17 S 4.228836 3.640356 3.840791 4.867941 4.827443 18 O 3.419880 2.317157 3.216916 3.794742 4.234579 19 O 5.603711 4.681818 4.227005 6.223059 6.217673 16 17 18 19 16 H 0.000000 17 S 4.408762 0.000000 18 O 4.509380 1.471491 0.000000 19 O 5.623026 1.429696 2.614366 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570599 -0.379644 1.728253 2 6 0 0.204713 0.819552 1.132656 3 6 0 -1.051410 0.913721 0.359821 4 6 0 -1.561155 -0.375733 -0.180184 5 6 0 -0.679162 -1.553236 0.047086 6 6 0 0.121199 -1.601101 1.180861 7 1 0 -1.311442 3.021855 0.575918 8 1 0 1.303285 -0.393500 2.537813 9 1 0 0.621651 1.759133 1.500303 10 6 0 -1.673808 2.087537 0.175196 11 6 0 -2.735105 -0.513155 -0.811116 12 1 0 -0.883649 -2.450809 -0.539454 13 1 0 0.514506 -2.542488 1.551252 14 1 0 -3.092788 -1.453614 -1.205815 15 1 0 -3.423610 0.304043 -0.975713 16 1 0 -2.593952 2.196417 -0.378304 17 16 0 1.399611 0.373726 -0.786260 18 8 0 0.650734 -0.833235 -1.170594 19 8 0 2.761390 0.482198 -0.364567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5611273 0.9420243 0.8583706 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 347.7791621001 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001828 -0.000454 -0.001235 Ang= 0.26 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) = 0.644119092163E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.000015731 -0.000282328 0.000118920 2 6 0.000073011 0.000158050 -0.000148830 3 6 -0.000028149 -0.000005786 -0.000026093 4 6 -0.000028156 0.000002641 0.000064805 5 6 -0.000018749 0.000093120 -0.000272820 6 6 0.000125187 0.000060723 0.000209264 7 1 0.000000905 0.000001413 -0.000000865 8 1 0.000007249 -0.000008308 -0.000001458 9 1 0.000006278 0.000013550 -0.000002319 10 6 -0.000003850 -0.000001553 0.000010217 11 6 0.000016974 0.000013823 -0.000038385 12 1 -0.000001414 0.000005538 -0.000001471 13 1 0.000015098 -0.000006229 -0.000003284 14 1 -0.000001631 0.000000150 0.000002170 15 1 0.000000664 0.000000237 -0.000005137 16 1 -0.000001532 0.000001224 -0.000001019 17 16 0.000047335 0.000290312 0.000007524 18 8 -0.000193684 -0.000342855 0.000015098 19 8 -0.000031266 0.000006279 0.000073684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342855 RMS 0.000098298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322245 RMS 0.000075204 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04947 0.00055 0.00999 0.01074 0.01248 Eigenvalues --- 0.01706 0.01789 0.01931 0.01995 0.02079 Eigenvalues --- 0.02414 0.02849 0.03805 0.04416 0.04502 Eigenvalues --- 0.04869 0.06710 0.07942 0.08530 0.08558 Eigenvalues --- 0.08676 0.10179 0.10504 0.10696 0.10809 Eigenvalues --- 0.10942 0.13682 0.13759 0.14896 0.15459 Eigenvalues --- 0.17903 0.18660 0.26009 0.26339 0.26853 Eigenvalues --- 0.26930 0.27261 0.27928 0.27946 0.28089 Eigenvalues --- 0.32163 0.37037 0.37835 0.39169 0.45953 Eigenvalues --- 0.49602 0.57485 0.60697 0.72177 0.75543 Eigenvalues --- 0.77037 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D10 D31 1 0.76467 0.22455 -0.21186 0.18448 0.17713 D3 R18 D21 D32 R2 1 -0.16826 -0.16173 -0.14769 0.13401 0.12765 RFO step: Lambda0=1.808878041D-06 Lambda=-6.16137232D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822315 RMS(Int)= 0.00007837 Iteration 2 RMS(Cart)= 0.00013960 RMS(Int)= 0.00001528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62303 0.00021 0.00000 -0.00067 -0.00066 2.62237 R2 2.66817 -0.00012 0.00000 0.00077 0.00079 2.66896 R3 2.06353 0.00000 0.00000 -0.00005 -0.00005 2.06349 R4 2.79270 0.00008 0.00000 -0.00010 -0.00011 2.79259 R5 2.06302 0.00001 0.00000 -0.00001 -0.00001 2.06301 R6 2.81191 0.00002 0.00000 0.00007 0.00006 2.81196 R7 2.53485 0.00000 0.00000 0.00005 0.00005 2.53489 R8 2.81314 -0.00001 0.00000 -0.00035 -0.00036 2.81278 R9 2.53189 0.00001 0.00000 0.00022 0.00022 2.53211 R10 2.62414 0.00022 0.00000 -0.00070 -0.00070 2.62345 R11 2.06273 0.00000 0.00000 0.00006 0.00006 2.06279 R12 3.66907 -0.00020 0.00000 0.01080 0.01080 3.67987 R13 2.05111 0.00001 0.00000 0.00019 0.00019 2.05130 R14 2.03954 0.00000 0.00000 0.00005 0.00005 2.03958 R15 2.03958 0.00000 0.00000 0.00002 0.00002 2.03960 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04313 0.00000 0.00000 -0.00004 -0.00004 2.04309 R18 2.78071 0.00027 0.00000 -0.00072 -0.00072 2.78000 R19 2.70173 -0.00001 0.00000 -0.00013 -0.00013 2.70161 A1 2.09110 -0.00006 0.00000 -0.00047 -0.00048 2.09061 A2 2.10127 0.00003 0.00000 0.00056 0.00056 2.10184 A3 2.08290 0.00002 0.00000 -0.00016 -0.00016 2.08274 A4 2.09844 0.00000 0.00000 -0.00114 -0.00117 2.09726 A5 2.09253 0.00000 0.00000 0.00077 0.00079 2.09332 A6 2.03296 0.00000 0.00000 0.00045 0.00046 2.03343 A7 2.01058 0.00003 0.00000 0.00087 0.00081 2.01139 A8 2.12014 -0.00002 0.00000 -0.00097 -0.00093 2.11920 A9 2.15246 -0.00001 0.00000 0.00008 0.00011 2.15257 A10 2.01205 -0.00005 0.00000 0.00056 0.00048 2.01253 A11 2.16511 0.00002 0.00000 -0.00040 -0.00037 2.16474 A12 2.10586 0.00003 0.00000 -0.00006 -0.00003 2.10583 A13 2.08679 0.00003 0.00000 0.00286 0.00282 2.08961 A14 2.04586 0.00004 0.00000 -0.00033 -0.00031 2.04554 A15 1.58755 -0.00012 0.00000 -0.00415 -0.00414 1.58340 A16 2.11572 -0.00006 0.00000 -0.00109 -0.00108 2.11464 A17 1.70122 0.00002 0.00000 -0.00162 -0.00161 1.69960 A18 1.66719 0.00007 0.00000 0.00066 0.00066 1.66785 A19 2.06028 0.00002 0.00000 0.00094 0.00092 2.06120 A20 2.09749 -0.00002 0.00000 -0.00077 -0.00076 2.09673 A21 2.11457 0.00000 0.00000 -0.00033 -0.00032 2.11425 A22 2.15395 0.00000 0.00000 -0.00009 -0.00009 2.15385 A23 2.15849 0.00000 0.00000 0.00011 0.00011 2.15860 A24 1.97069 0.00000 0.00000 -0.00002 -0.00002 1.97067 A25 2.15457 0.00000 0.00000 -0.00018 -0.00018 2.15440 A26 2.15572 0.00000 0.00000 0.00017 0.00017 2.15589 A27 1.97288 0.00000 0.00000 0.00001 0.00001 1.97289 A28 2.24467 0.00005 0.00000 0.00064 0.00064 2.24531 A29 2.08168 -0.00032 0.00000 -0.00238 -0.00238 2.07930 D1 0.46975 0.00003 0.00000 0.00029 0.00028 0.47002 D2 -3.04747 0.00002 0.00000 0.00062 0.00062 -3.04685 D3 -2.80764 -0.00001 0.00000 -0.00038 -0.00038 -2.80802 D4 -0.04166 -0.00002 0.00000 -0.00004 -0.00004 -0.04171 D5 0.00329 -0.00004 0.00000 0.00453 0.00453 0.00782 D6 2.98896 -0.00007 0.00000 0.00336 0.00337 2.99232 D7 -3.00395 0.00000 0.00000 0.00513 0.00512 -2.99883 D8 -0.01828 -0.00003 0.00000 0.00396 0.00396 -0.01432 D9 -0.40995 -0.00003 0.00000 -0.01525 -0.01525 -0.42519 D10 2.72717 -0.00002 0.00000 -0.01796 -0.01796 2.70921 D11 3.09490 -0.00002 0.00000 -0.01565 -0.01566 3.07925 D12 -0.05117 0.00000 0.00000 -0.01837 -0.01837 -0.06954 D13 -0.07846 0.00000 0.00000 0.02356 0.02356 -0.05490 D14 3.04344 0.00003 0.00000 0.02937 0.02938 3.07282 D15 3.06771 -0.00001 0.00000 0.02633 0.02633 3.09404 D16 -0.09358 0.00002 0.00000 0.03215 0.03215 -0.06143 D17 -0.00801 -0.00001 0.00000 0.00308 0.00308 -0.00493 D18 -3.13637 -0.00001 0.00000 0.00340 0.00340 -3.13297 D19 3.12873 0.00001 0.00000 0.00014 0.00014 3.12888 D20 0.00037 0.00001 0.00000 0.00047 0.00047 0.00084 D21 0.53996 0.00000 0.00000 -0.01969 -0.01970 0.52027 D22 -2.87848 0.00003 0.00000 -0.01430 -0.01429 -2.89277 D23 -1.19055 0.00005 0.00000 -0.01574 -0.01573 -1.20628 D24 -2.58267 -0.00003 0.00000 -0.02529 -0.02529 -2.60796 D25 0.28207 0.00000 0.00000 -0.01990 -0.01989 0.26218 D26 1.97000 0.00002 0.00000 -0.02133 -0.02133 1.94867 D27 3.13377 -0.00001 0.00000 -0.00127 -0.00127 3.13250 D28 -0.01087 -0.00001 0.00000 -0.00127 -0.00127 -0.01214 D29 -0.02851 0.00002 0.00000 0.00485 0.00485 -0.02367 D30 3.11003 0.00002 0.00000 0.00485 0.00485 3.11488 D31 -0.51396 0.00000 0.00000 0.00480 0.00482 -0.50914 D32 2.78515 0.00003 0.00000 0.00603 0.00604 2.79119 D33 2.91584 -0.00004 0.00000 -0.00097 -0.00096 2.91488 D34 -0.06824 -0.00001 0.00000 0.00025 0.00026 -0.06798 D35 1.15080 -0.00012 0.00000 -0.00044 -0.00044 1.15037 D36 -1.83327 -0.00009 0.00000 0.00078 0.00078 -1.83249 D37 1.20057 -0.00014 0.00000 -0.00965 -0.00966 1.19091 D38 -0.89370 -0.00016 0.00000 -0.01172 -0.01171 -0.90541 D39 -3.03246 -0.00011 0.00000 -0.01042 -0.01042 -3.04288 D40 1.85397 -0.00016 0.00000 0.00230 0.00230 1.85627 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.065096 0.001800 NO RMS Displacement 0.018237 0.001200 NO Predicted change in Energy=-2.199941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055884 0.451395 -0.014156 2 6 0 -1.391068 1.672707 -0.581394 3 6 0 -2.635974 1.810526 -1.365637 4 6 0 -3.152893 0.549280 -1.962531 5 6 0 -2.302898 -0.653006 -1.744530 6 6 0 -1.522429 -0.745950 -0.600188 7 1 0 -2.876856 3.910819 -1.066896 8 1 0 -0.333300 0.400879 0.802958 9 1 0 -0.960639 2.594177 -0.184618 10 6 0 -3.244563 2.997334 -1.508744 11 6 0 -4.304832 0.457701 -2.640818 12 1 0 -2.515127 -1.531734 -2.356369 13 1 0 -1.154077 -1.704499 -0.248315 14 1 0 -4.667338 -0.462128 -3.077519 15 1 0 -4.968893 1.294818 -2.805621 16 1 0 -4.157960 3.138205 -2.066212 17 16 0 -0.178157 1.260660 -2.498867 18 8 0 -0.932833 0.071430 -2.923561 19 8 0 1.175301 1.344539 -2.046147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387699 0.000000 3 C 2.484033 1.477776 0.000000 4 C 2.864121 2.504726 1.488028 0.000000 5 C 2.401862 2.755587 2.514655 1.488459 0.000000 6 C 1.412350 2.422295 2.891619 2.488376 1.388269 7 H 4.048680 2.729912 2.135065 3.489742 4.649420 8 H 1.091950 2.157046 3.462978 3.952221 3.388168 9 H 2.151660 1.091699 2.194461 3.485477 3.844370 10 C 3.675039 2.459686 1.341408 2.491444 3.777210 11 C 4.177925 3.769283 2.498261 1.339935 2.458607 12 H 3.398257 3.831774 3.488102 2.211894 1.091582 13 H 2.170795 3.401856 3.974899 3.466024 2.159649 14 H 4.822999 4.639193 3.495989 2.135343 2.721006 15 H 4.880090 4.229754 2.789627 2.136465 3.468063 16 H 4.588328 3.465265 2.137751 2.779108 4.232968 17 S 2.756647 2.306001 2.761780 3.105281 2.957307 18 O 2.936690 2.873989 2.890029 2.465884 1.947305 19 O 3.147202 2.973120 3.899494 4.401442 4.022316 6 7 8 9 10 6 C 0.000000 7 H 4.872144 0.000000 8 H 2.167502 4.720774 0.000000 9 H 3.412441 2.486734 2.485843 0.000000 10 C 4.219407 1.079301 4.534423 2.670609 0.000000 11 C 3.654411 4.054672 5.256985 4.667020 2.975819 12 H 2.164966 5.604906 4.298454 4.914883 4.665084 13 H 1.085501 5.930415 2.492281 4.303497 5.297739 14 H 4.013500 5.135279 5.881052 5.607985 4.056258 15 H 4.572394 3.774022 5.942196 4.962266 2.748411 16 H 4.917511 1.799109 5.509366 3.749563 1.079310 17 S 3.072220 4.044361 3.415456 2.783217 3.660496 18 O 2.532547 4.686932 3.788789 3.723819 3.988322 19 O 3.706574 4.895375 3.359132 3.096631 4.749287 11 12 13 14 15 11 C 0.000000 12 H 2.691061 0.000000 13 H 4.508485 2.515193 0.000000 14 H 1.080835 2.509208 4.678770 0.000000 15 H 1.081157 3.769906 5.485302 1.803254 0.000000 16 H 2.745331 4.958974 5.981625 3.774203 2.145323 17 S 4.206465 3.644064 3.848321 4.843097 4.800669 18 O 3.405808 2.322821 3.218666 3.775568 4.219048 19 O 5.583187 4.689184 4.237314 6.201952 6.191154 16 17 18 19 16 H 0.000000 17 S 4.421674 0.000000 18 O 4.532283 1.471112 0.000000 19 O 5.626838 1.429629 2.614363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576159 -0.355133 1.734160 2 6 0 0.206463 0.834277 1.122330 3 6 0 -1.054437 0.914421 0.355826 4 6 0 -1.555985 -0.380828 -0.178034 5 6 0 -0.678124 -1.555977 0.074737 6 6 0 0.123861 -1.585108 1.207548 7 1 0 -1.332619 3.020380 0.570423 8 1 0 1.313727 -0.356874 2.539360 9 1 0 0.624959 1.779955 1.472132 10 6 0 -1.689362 2.081994 0.174117 11 6 0 -2.717459 -0.523530 -0.830753 12 1 0 -0.883107 -2.463810 -0.495677 13 1 0 0.517638 -2.520517 1.592598 14 1 0 -3.068784 -1.467934 -1.221745 15 1 0 -3.401122 0.292731 -1.018434 16 1 0 -2.614989 2.181264 -0.372024 17 16 0 1.393934 0.365134 -0.797946 18 8 0 0.656249 -0.855526 -1.158476 19 8 0 2.753084 0.494522 -0.373910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5539487 0.9425674 0.8609211 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 347.7563045849 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005384 0.000003 -0.001734 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644632214505E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000042778 0.000155202 -0.000098384 2 6 -0.000216904 -0.000000200 0.000150124 3 6 -0.000094883 0.000053467 -0.000078858 4 6 0.000181891 -0.000031414 -0.000000936 5 6 -0.000164778 -0.000117595 0.000446406 6 6 -0.000116622 -0.000110196 -0.000291337 7 1 -0.000001168 -0.000002017 0.000002598 8 1 -0.000010577 -0.000001096 0.000015136 9 1 -0.000010826 0.000006047 0.000037717 10 6 0.000013972 0.000001868 -0.000047977 11 6 -0.000046634 -0.000027805 0.000075372 12 1 0.000019985 0.000051436 -0.000037768 13 1 0.000012339 0.000002043 -0.000013921 14 1 0.000001047 -0.000001652 -0.000008250 15 1 -0.000005729 0.000001925 0.000008432 16 1 0.000006955 0.000002776 -0.000005904 17 16 -0.000001669 -0.000277750 0.000175972 18 8 0.000201384 0.000287459 -0.000146958 19 8 0.000189440 0.000007503 -0.000181464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446406 RMS 0.000121982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699801 RMS 0.000144939 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04144 0.00199 0.00961 0.01061 0.01226 Eigenvalues --- 0.01705 0.01785 0.01930 0.01996 0.02075 Eigenvalues --- 0.02395 0.02848 0.03777 0.04415 0.04502 Eigenvalues --- 0.04868 0.06706 0.07952 0.08530 0.08551 Eigenvalues --- 0.08667 0.10178 0.10504 0.10695 0.10809 Eigenvalues --- 0.10942 0.13680 0.13764 0.14896 0.15457 Eigenvalues --- 0.17904 0.18659 0.26009 0.26341 0.26853 Eigenvalues --- 0.26930 0.27260 0.27926 0.27946 0.28089 Eigenvalues --- 0.32257 0.37045 0.37845 0.39170 0.45947 Eigenvalues --- 0.49599 0.57487 0.60762 0.72137 0.75543 Eigenvalues --- 0.77033 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.77211 -0.20646 0.19781 0.18690 -0.17920 D3 D10 R18 D24 D32 1 -0.16513 0.15778 -0.15297 -0.14564 0.14473 RFO step: Lambda0=4.768367759D-06 Lambda=-1.60051841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01358766 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00007358 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 0.00002 0.00000 0.00062 0.00062 2.62299 R2 2.66896 0.00019 0.00000 -0.00054 -0.00054 2.66842 R3 2.06349 0.00000 0.00000 0.00002 0.00002 2.06351 R4 2.79259 -0.00007 0.00000 0.00012 0.00012 2.79271 R5 2.06301 0.00001 0.00000 0.00003 0.00003 2.06304 R6 2.81196 -0.00011 0.00000 -0.00011 -0.00012 2.81185 R7 2.53489 0.00000 0.00000 -0.00003 -0.00003 2.53486 R8 2.81278 -0.00002 0.00000 0.00014 0.00014 2.81292 R9 2.53211 0.00001 0.00000 -0.00012 -0.00012 2.53199 R10 2.62345 -0.00030 0.00000 0.00050 0.00050 2.62395 R11 2.06279 -0.00002 0.00000 -0.00009 -0.00009 2.06270 R12 3.67987 0.00037 0.00000 -0.00708 -0.00708 3.67279 R13 2.05130 0.00000 0.00000 -0.00012 -0.00012 2.05118 R14 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R15 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04309 0.00000 0.00000 0.00003 0.00003 2.04312 R18 2.78000 -0.00012 0.00000 0.00072 0.00072 2.78072 R19 2.70161 0.00012 0.00000 0.00010 0.00010 2.70171 A1 2.09061 0.00008 0.00000 0.00038 0.00038 2.09099 A2 2.10184 -0.00003 0.00000 -0.00042 -0.00041 2.10142 A3 2.08274 -0.00004 0.00000 0.00008 0.00009 2.08282 A4 2.09726 0.00000 0.00000 0.00109 0.00107 2.09833 A5 2.09332 0.00000 0.00000 -0.00066 -0.00065 2.09267 A6 2.03343 0.00001 0.00000 -0.00036 -0.00035 2.03308 A7 2.01139 -0.00014 0.00000 -0.00063 -0.00067 2.01072 A8 2.11920 0.00008 0.00000 0.00069 0.00071 2.11991 A9 2.15257 0.00006 0.00000 -0.00005 -0.00003 2.15254 A10 2.01253 0.00021 0.00000 -0.00011 -0.00015 2.01238 A11 2.16474 -0.00010 0.00000 0.00015 0.00017 2.16491 A12 2.10583 -0.00011 0.00000 -0.00008 -0.00007 2.10577 A13 2.08961 -0.00002 0.00000 -0.00185 -0.00187 2.08773 A14 2.04554 -0.00013 0.00000 0.00015 0.00016 2.04570 A15 1.58340 0.00028 0.00000 0.00332 0.00332 1.58672 A16 2.11464 0.00014 0.00000 0.00090 0.00090 2.11554 A17 1.69960 -0.00007 0.00000 0.00062 0.00062 1.70023 A18 1.66785 -0.00018 0.00000 -0.00101 -0.00101 1.66684 A19 2.06120 -0.00009 0.00000 -0.00066 -0.00067 2.06053 A20 2.09673 0.00007 0.00000 0.00055 0.00055 2.09728 A21 2.11425 0.00003 0.00000 0.00021 0.00021 2.11446 A22 2.15385 0.00000 0.00000 0.00005 0.00005 2.15391 A23 2.15860 0.00000 0.00000 -0.00006 -0.00006 2.15853 A24 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A25 2.15440 0.00000 0.00000 0.00014 0.00014 2.15453 A26 2.15589 0.00000 0.00000 -0.00012 -0.00012 2.15578 A27 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A28 2.24531 -0.00009 0.00000 -0.00044 -0.00044 2.24487 A29 2.07930 0.00070 0.00000 0.00153 0.00153 2.08083 D1 0.47002 -0.00008 0.00000 -0.00059 -0.00060 0.46942 D2 -3.04685 -0.00004 0.00000 -0.00046 -0.00046 -3.04731 D3 -2.80802 0.00001 0.00000 -0.00017 -0.00017 -2.80818 D4 -0.04171 0.00005 0.00000 -0.00003 -0.00003 -0.04174 D5 0.00782 0.00006 0.00000 -0.00378 -0.00378 0.00403 D6 2.99232 0.00014 0.00000 -0.00310 -0.00309 2.98923 D7 -2.99883 -0.00003 0.00000 -0.00417 -0.00417 -3.00300 D8 -0.01432 0.00005 0.00000 -0.00348 -0.00348 -0.01780 D9 -0.42519 0.00009 0.00000 0.01206 0.01206 -0.41313 D10 2.70921 0.00007 0.00000 0.01431 0.01431 2.72352 D11 3.07925 0.00005 0.00000 0.01200 0.01200 3.09125 D12 -0.06954 0.00003 0.00000 0.01425 0.01425 -0.05529 D13 -0.05490 -0.00001 0.00000 -0.01779 -0.01778 -0.07268 D14 3.07282 -0.00006 0.00000 -0.02159 -0.02159 3.05123 D15 3.09404 0.00001 0.00000 -0.02009 -0.02008 3.07395 D16 -0.06143 -0.00004 0.00000 -0.02389 -0.02389 -0.08532 D17 -0.00493 0.00001 0.00000 -0.00247 -0.00247 -0.00740 D18 -3.13297 0.00000 0.00000 -0.00272 -0.00272 -3.13569 D19 3.12888 -0.00001 0.00000 -0.00004 -0.00004 3.12884 D20 0.00084 -0.00002 0.00000 -0.00029 -0.00029 0.00055 D21 0.52027 0.00001 0.00000 0.01416 0.01416 0.53442 D22 -2.89277 -0.00001 0.00000 0.01110 0.01111 -2.88167 D23 -1.20628 -0.00007 0.00000 0.01170 0.01171 -1.19458 D24 -2.60796 0.00005 0.00000 0.01782 0.01782 -2.59014 D25 0.26218 0.00004 0.00000 0.01477 0.01477 0.27695 D26 1.94867 -0.00003 0.00000 0.01537 0.01537 1.96404 D27 3.13250 0.00002 0.00000 0.00075 0.00075 3.13325 D28 -0.01214 0.00001 0.00000 0.00067 0.00067 -0.01147 D29 -0.02367 -0.00003 0.00000 -0.00325 -0.00325 -0.02692 D30 3.11488 -0.00003 0.00000 -0.00333 -0.00333 3.11154 D31 -0.50914 0.00004 0.00000 -0.00270 -0.00269 -0.51183 D32 2.79119 -0.00004 0.00000 -0.00343 -0.00342 2.78777 D33 2.91488 0.00009 0.00000 0.00061 0.00062 2.91550 D34 -0.06798 0.00002 0.00000 -0.00011 -0.00011 -0.06809 D35 1.15037 0.00032 0.00000 0.00120 0.00120 1.15157 D36 -1.83249 0.00024 0.00000 0.00047 0.00047 -1.83202 D37 1.19091 0.00035 0.00000 0.00573 0.00572 1.19663 D38 -0.90541 0.00033 0.00000 0.00703 0.00703 -0.89837 D39 -3.04288 0.00023 0.00000 0.00620 0.00620 -3.03668 D40 1.85627 0.00049 0.00000 0.00017 0.00017 1.85644 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.047671 0.001800 NO RMS Displacement 0.013583 0.001200 NO Predicted change in Energy=-5.649304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060264 0.447748 -0.013470 2 6 0 -1.395389 1.671212 -0.576899 3 6 0 -2.635459 1.810995 -1.368536 4 6 0 -3.154095 0.548877 -1.961929 5 6 0 -2.298107 -0.650918 -1.753362 6 6 0 -1.520035 -0.747984 -0.607411 7 1 0 -2.868335 3.914142 -1.083832 8 1 0 -0.342500 0.395620 0.807798 9 1 0 -0.969576 2.591519 -0.172476 10 6 0 -3.237138 2.999872 -1.523094 11 6 0 -4.314091 0.453377 -2.625666 12 1 0 -2.506291 -1.526129 -2.371518 13 1 0 -1.149253 -1.707185 -0.260087 14 1 0 -4.678176 -0.467217 -3.059426 15 1 0 -4.983843 1.287901 -2.780395 16 1 0 -4.145505 3.141886 -2.088416 17 16 0 -0.173066 1.266982 -2.488934 18 8 0 -0.930745 0.082796 -2.923578 19 8 0 1.181450 1.343660 -2.037932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.485132 1.477837 0.000000 4 C 2.861965 2.504195 1.487965 0.000000 5 C 2.401363 2.755223 2.514540 1.488531 0.000000 6 C 1.412066 2.422598 2.893416 2.487312 1.388533 7 H 4.053478 2.730803 2.135069 3.489660 4.649001 8 H 1.091963 2.157103 3.463723 3.949676 3.388094 9 H 2.151572 1.091714 2.194298 3.485205 3.844163 10 C 3.678461 2.460215 1.341393 2.491355 3.776648 11 C 4.172647 3.768208 2.498261 1.339872 2.458571 12 H 3.398172 3.831155 3.486982 2.212026 1.091536 13 H 2.170824 3.402135 3.976815 3.464891 2.159962 14 H 4.817083 4.638158 3.496005 2.135361 2.721080 15 H 4.874033 4.228395 2.789602 2.136356 3.467995 16 H 4.591567 3.465646 2.137694 2.778954 4.232080 17 S 2.754303 2.305072 2.759460 3.111261 2.955538 18 O 2.935761 2.871562 2.882859 2.466837 1.943559 19 O 3.150616 2.980270 3.903240 4.408447 4.020776 6 7 8 9 10 6 C 0.000000 7 H 4.876506 0.000000 8 H 2.167310 4.726320 0.000000 9 H 3.412397 2.487003 2.485183 0.000000 10 C 4.222954 1.079286 4.538073 2.670722 0.000000 11 C 3.650119 4.055165 5.250290 4.666430 2.976597 12 H 2.165706 5.602299 4.299204 4.914499 4.662471 13 H 1.085439 5.935749 2.492593 4.303349 5.301965 14 H 4.008124 5.135641 5.873499 5.607500 4.056798 15 H 4.567784 3.775029 5.934084 4.961350 2.750023 16 H 4.921134 1.799092 5.512973 3.749700 1.079300 17 S 3.068313 4.030663 3.414149 2.784744 3.650245 18 O 2.530235 4.670989 3.790390 3.723407 3.973680 19 O 3.703969 4.890648 3.364429 3.108695 4.746789 11 12 13 14 15 11 C 0.000000 12 H 2.692800 0.000000 13 H 4.503353 2.516440 0.000000 14 H 1.080832 2.512289 4.671949 0.000000 15 H 1.081175 3.771499 5.479650 1.803255 0.000000 16 H 2.746842 4.955555 5.986133 3.775211 2.149164 17 S 4.222409 3.641317 3.842703 4.860959 4.819643 18 O 3.416593 2.318567 3.216514 3.790014 4.230884 19 O 5.598125 4.684698 4.230906 6.217551 6.210088 16 17 18 19 16 H 0.000000 17 S 4.410890 0.000000 18 O 4.515552 1.471492 0.000000 19 O 5.622509 1.429683 2.614482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571741 -0.375421 1.729961 2 6 0 0.205097 0.822053 1.131418 3 6 0 -1.051903 0.913792 0.359707 4 6 0 -1.559903 -0.376547 -0.179735 5 6 0 -0.679667 -1.554092 0.053280 6 6 0 0.121437 -1.598472 1.186543 7 1 0 -1.315428 3.021426 0.576397 8 1 0 1.305660 -0.387160 2.538422 9 1 0 0.622606 1.762744 1.495597 10 6 0 -1.676706 2.086498 0.176089 11 6 0 -2.730404 -0.514156 -0.817111 12 1 0 -0.884423 -2.453547 -0.530248 13 1 0 0.515113 -2.538790 1.559369 14 1 0 -3.086753 -1.455133 -1.211796 15 1 0 -3.417180 0.303329 -0.987392 16 1 0 -2.597881 2.193796 -0.376009 17 16 0 1.397889 0.371925 -0.788995 18 8 0 0.652581 -0.838975 -1.167844 19 8 0 2.759157 0.486552 -0.367323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586836 0.9422355 0.8590502 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 347.7628144570 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004414 0.000021 0.001390 Ang= -0.53 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) = 0.644062603300E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 0.000005276 -0.000013470 -0.000003807 2 6 -0.000005752 0.000009469 0.000001940 3 6 0.000006334 -0.000002690 -0.000006100 4 6 0.000000237 0.000000100 -0.000006861 5 6 0.000008790 0.000004106 -0.000007729 6 6 -0.000002578 -0.000000061 0.000013610 7 1 0.000000191 0.000000136 -0.000000357 8 1 0.000001714 -0.000000711 -0.000001286 9 1 0.000003116 0.000000079 -0.000004526 10 6 -0.000000260 0.000001607 0.000001410 11 6 -0.000002471 -0.000001146 0.000004702 12 1 -0.000005816 -0.000003351 0.000000887 13 1 0.000002085 0.000001002 0.000001235 14 1 0.000000241 0.000000118 -0.000000366 15 1 -0.000000609 -0.000000098 0.000000439 16 1 -0.000000403 0.000000218 0.000000197 17 16 0.000009317 0.000013975 0.000005607 18 8 -0.000010238 -0.000009009 -0.000007518 19 8 -0.000009173 -0.000000272 0.000008522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013975 RMS 0.000005403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052915 RMS 0.000007913 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04259 0.00180 0.00949 0.01063 0.01237 Eigenvalues --- 0.01704 0.01787 0.01931 0.01997 0.02088 Eigenvalues --- 0.02411 0.02854 0.03750 0.04416 0.04503 Eigenvalues --- 0.04981 0.06712 0.07961 0.08530 0.08553 Eigenvalues --- 0.08675 0.10175 0.10505 0.10696 0.10810 Eigenvalues --- 0.10942 0.13683 0.13774 0.14897 0.15457 Eigenvalues --- 0.17903 0.18718 0.26009 0.26343 0.26853 Eigenvalues --- 0.26929 0.27256 0.27926 0.27946 0.28089 Eigenvalues --- 0.32099 0.37049 0.37859 0.39170 0.45929 Eigenvalues --- 0.49598 0.57490 0.60848 0.72181 0.75545 Eigenvalues --- 0.77031 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.77124 -0.20707 0.19767 0.17894 -0.17228 D3 R18 D10 D32 D24 1 -0.16746 -0.15601 0.15253 0.14134 -0.13408 RFO step: Lambda0=5.197817107D-09 Lambda=-3.93701519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055864 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 -0.00001 -0.00001 2.62299 R2 2.66842 -0.00001 0.00000 0.00002 0.00002 2.66844 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62395 0.00001 0.00000 -0.00002 -0.00002 2.62392 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67279 -0.00001 0.00000 0.00042 0.00042 3.67321 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78072 0.00002 0.00000 0.00000 0.00000 2.78072 R19 2.70171 -0.00001 0.00000 0.00000 0.00000 2.70171 A1 2.09099 0.00000 0.00000 0.00003 0.00003 2.09102 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08282 0.00000 0.00000 -0.00002 -0.00002 2.08280 A4 2.09833 0.00000 0.00000 0.00008 0.00008 2.09841 A5 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A6 2.03308 0.00000 0.00000 0.00002 0.00002 2.03310 A7 2.01072 0.00000 0.00000 0.00001 0.00001 2.01073 A8 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A11 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A12 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08773 0.00001 0.00000 -0.00003 -0.00003 2.08770 A14 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04570 A15 1.58672 -0.00001 0.00000 -0.00004 -0.00004 1.58668 A16 2.11554 0.00000 0.00000 0.00002 0.00002 2.11556 A17 1.70023 -0.00001 0.00000 0.00003 0.00003 1.70026 A18 1.66684 0.00002 0.00000 0.00007 0.00007 1.66691 A19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 A20 2.09728 0.00000 0.00000 -0.00004 -0.00004 2.09724 A21 2.11446 0.00000 0.00000 0.00003 0.00003 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24487 0.00000 0.00000 0.00000 0.00000 2.24487 A29 2.08083 -0.00005 0.00000 -0.00008 -0.00008 2.08075 D1 0.46942 0.00000 0.00000 -0.00030 -0.00030 0.46912 D2 -3.04731 0.00000 0.00000 0.00008 0.00008 -3.04724 D3 -2.80818 0.00000 0.00000 -0.00033 -0.00033 -2.80851 D4 -0.04174 0.00000 0.00000 0.00005 0.00005 -0.04168 D5 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D6 2.98923 0.00000 0.00000 -0.00007 -0.00007 2.98916 D7 -3.00300 0.00000 0.00000 0.00003 0.00003 -3.00297 D8 -0.01780 0.00000 0.00000 -0.00005 -0.00005 -0.01785 D9 -0.41313 0.00000 0.00000 0.00062 0.00062 -0.41251 D10 2.72352 0.00000 0.00000 0.00065 0.00065 2.72416 D11 3.09125 0.00000 0.00000 0.00025 0.00025 3.09150 D12 -0.05529 0.00000 0.00000 0.00028 0.00028 -0.05501 D13 -0.07268 0.00000 0.00000 -0.00062 -0.00062 -0.07330 D14 3.05123 0.00000 0.00000 -0.00087 -0.00087 3.05036 D15 3.07395 0.00000 0.00000 -0.00064 -0.00064 3.07331 D16 -0.08532 0.00000 0.00000 -0.00090 -0.00090 -0.08622 D17 -0.00740 0.00000 0.00000 -0.00004 -0.00004 -0.00744 D18 -3.13569 0.00000 0.00000 -0.00006 -0.00006 -3.13574 D19 3.12884 0.00000 0.00000 -0.00001 -0.00001 3.12883 D20 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D21 0.53442 0.00000 0.00000 0.00036 0.00036 0.53478 D22 -2.88167 0.00000 0.00000 0.00029 0.00029 -2.88138 D23 -1.19458 0.00002 0.00000 0.00035 0.00035 -1.19423 D24 -2.59014 0.00000 0.00000 0.00060 0.00060 -2.58954 D25 0.27695 0.00000 0.00000 0.00053 0.00053 0.27749 D26 1.96404 0.00002 0.00000 0.00060 0.00060 1.96464 D27 3.13325 0.00000 0.00000 0.00006 0.00006 3.13331 D28 -0.01147 0.00000 0.00000 0.00008 0.00008 -0.01140 D29 -0.02692 0.00000 0.00000 -0.00021 -0.00021 -0.02713 D30 3.11154 0.00000 0.00000 -0.00019 -0.00019 3.11135 D31 -0.51183 0.00000 0.00000 -0.00003 -0.00003 -0.51186 D32 2.78777 0.00000 0.00000 0.00006 0.00006 2.78783 D33 2.91550 0.00000 0.00000 0.00005 0.00005 2.91555 D34 -0.06809 0.00000 0.00000 0.00013 0.00013 -0.06795 D35 1.15157 -0.00002 0.00000 -0.00006 -0.00006 1.15150 D36 -1.83202 -0.00001 0.00000 0.00002 0.00002 -1.83200 D37 1.19663 0.00000 0.00000 0.00035 0.00035 1.19697 D38 -0.89837 -0.00001 0.00000 0.00038 0.00038 -0.89799 D39 -3.03668 -0.00001 0.00000 0.00034 0.00034 -3.03634 D40 1.85644 -0.00002 0.00000 -0.00105 -0.00105 1.85539 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.708620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060312 0.447627 -0.013549 2 6 0 -1.395560 1.671162 -0.576738 3 6 0 -2.635419 1.810988 -1.368690 4 6 0 -3.154149 0.548840 -1.961942 5 6 0 -2.298015 -0.650890 -1.753633 6 6 0 -1.519944 -0.748066 -0.607704 7 1 0 -2.867984 3.914243 -1.084497 8 1 0 -0.342524 0.395414 0.807697 9 1 0 -0.969800 2.591440 -0.172199 10 6 0 -3.236838 2.999946 -1.523661 11 6 0 -4.314466 0.453211 -2.625095 12 1 0 -2.506144 -1.526018 -2.371931 13 1 0 -1.148973 -1.707261 -0.260563 14 1 0 -4.678643 -0.467413 -3.058713 15 1 0 -4.984405 1.287652 -2.779459 16 1 0 -4.145022 3.142008 -2.089265 17 16 0 -0.172893 1.267323 -2.488678 18 8 0 -0.930644 0.083380 -2.923858 19 8 0 1.181315 1.343567 -2.036687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388024 0.000000 3 C 2.485181 1.477833 0.000000 4 C 2.861928 2.504202 1.487967 0.000000 5 C 2.401362 2.755255 2.514531 1.488526 0.000000 6 C 1.412077 2.422621 2.893465 2.487278 1.388520 7 H 4.053645 2.730799 2.135073 3.489662 4.648983 8 H 1.091966 2.157099 3.463795 3.949642 3.388083 9 H 2.151580 1.091712 2.194308 3.485223 3.844189 10 C 3.678591 2.460210 1.341396 2.491355 3.776623 11 C 4.172496 3.768180 2.498261 1.339870 2.458569 12 H 3.398186 3.831197 3.486948 2.212021 1.091540 13 H 2.170811 3.402134 3.976876 3.464883 2.159971 14 H 4.816912 4.638139 3.496005 2.135359 2.721083 15 H 4.873849 4.228341 2.789603 2.136355 3.467990 16 H 4.591702 3.465641 2.137696 2.778950 4.232040 17 S 2.754211 2.305107 2.759344 3.111519 2.955668 18 O 2.935879 2.871615 2.882609 2.466963 1.943780 19 O 3.149712 2.979774 3.902840 4.408336 4.020412 6 7 8 9 10 6 C 0.000000 7 H 4.876645 0.000000 8 H 2.167308 4.726574 0.000000 9 H 3.412422 2.487006 2.485196 0.000000 10 C 4.223067 1.079285 4.538267 2.670728 0.000000 11 C 3.649970 4.055182 5.250116 4.666424 2.976626 12 H 2.165709 5.602219 4.299207 4.914533 4.662384 13 H 1.085441 5.935922 2.492546 4.303341 5.302112 14 H 4.007941 5.135652 5.873289 5.607500 4.056817 15 H 4.567620 3.775066 5.933872 4.961323 2.750086 16 H 4.921253 1.799092 5.513180 3.749707 1.079300 17 S 3.068290 4.030065 3.413955 2.784677 3.649794 18 O 2.530444 4.670337 3.790482 3.723376 3.973090 19 O 3.703204 4.889975 3.363272 3.108182 4.746247 11 12 13 14 15 11 C 0.000000 12 H 2.692855 0.000000 13 H 4.503221 2.516473 0.000000 14 H 1.080832 2.512383 4.671770 0.000000 15 H 1.081175 3.771551 5.479496 1.803254 0.000000 16 H 2.746900 4.955431 5.986307 3.775248 2.149319 17 S 4.223033 3.641489 3.842575 4.861690 4.820334 18 O 3.417058 2.318832 3.216706 3.790654 4.231324 19 O 5.598443 4.684470 4.229942 6.217981 6.210551 16 17 18 19 16 H 0.000000 17 S 4.410418 0.000000 18 O 4.514862 1.471492 0.000000 19 O 5.622012 1.429682 2.614482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571950 -0.376141 1.729603 2 6 0 0.205248 0.821613 1.131669 3 6 0 -1.051682 0.913767 0.359902 4 6 0 -1.560066 -0.376390 -0.179622 5 6 0 -0.679819 -1.554064 0.052669 6 6 0 0.121494 -1.598955 1.185749 7 1 0 -1.314554 3.021480 0.576647 8 1 0 1.306046 -0.388276 2.537902 9 1 0 0.622916 1.762126 1.496121 10 6 0 -1.676096 2.086682 0.176275 11 6 0 -2.731018 -0.513781 -0.816213 12 1 0 -0.884770 -2.453265 -0.531191 13 1 0 0.515289 -2.539423 1.558079 14 1 0 -3.087671 -1.454633 -1.210919 15 1 0 -3.417885 0.303775 -0.985787 16 1 0 -2.597184 2.194295 -0.375908 17 16 0 1.397945 0.372187 -0.789010 18 8 0 0.652299 -0.838285 -1.168560 19 8 0 2.759029 0.486103 -0.366561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588596 0.9422718 0.8590252 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 347.7650554359 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 -0.000048 0.000062 Ang= -0.02 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) = 0.644061916449E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.000002019 0.000007439 0.000000806 2 6 -0.000003791 -0.000001910 0.000000177 3 6 -0.000000124 0.000000719 0.000001412 4 6 0.000002411 -0.000000292 0.000002629 5 6 -0.000003807 -0.000002901 0.000008894 6 6 -0.000004050 -0.000002317 -0.000010165 7 1 -0.000000009 -0.000000057 0.000000014 8 1 -0.000000079 0.000000448 0.000000476 9 1 -0.000001040 -0.000000165 0.000000975 10 6 -0.000000974 -0.000000391 0.000001127 11 6 0.000000260 -0.000000221 -0.000000894 12 1 0.000000589 0.000001889 -0.000000676 13 1 -0.000000513 -0.000000166 0.000000159 14 1 -0.000000053 -0.000000041 -0.000000011 15 1 0.000000021 0.000000066 0.000000020 16 1 0.000000115 0.000000012 0.000000003 17 16 -0.000005582 -0.000006700 0.000004676 18 8 0.000009908 0.000004050 -0.000001527 19 8 0.000008738 0.000000538 -0.000008094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010165 RMS 0.000003474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030758 RMS 0.000005337 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04487 0.00021 0.01037 0.01169 0.01242 Eigenvalues --- 0.01709 0.01795 0.01931 0.01996 0.02099 Eigenvalues --- 0.02436 0.02865 0.03738 0.04417 0.04507 Eigenvalues --- 0.05180 0.06716 0.07979 0.08530 0.08552 Eigenvalues --- 0.08677 0.10176 0.10506 0.10696 0.10810 Eigenvalues --- 0.10942 0.13686 0.13778 0.14897 0.15457 Eigenvalues --- 0.17903 0.18742 0.26009 0.26347 0.26853 Eigenvalues --- 0.26929 0.27255 0.27926 0.27946 0.28089 Eigenvalues --- 0.32194 0.37055 0.37872 0.39171 0.45921 Eigenvalues --- 0.49600 0.57500 0.60933 0.72244 0.75546 Eigenvalues --- 0.77032 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D10 1 0.77291 0.21923 -0.21241 -0.17336 0.17336 D31 R18 D21 D32 R2 1 0.16993 -0.15932 -0.14706 0.13445 0.12525 RFO step: Lambda0=3.710613126D-09 Lambda=-1.42806751D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037995 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00000 0.00000 0.00002 0.00002 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 -0.00001 -0.00001 2.79269 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00001 0.00001 2.81292 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53198 R10 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62394 R11 2.06271 0.00000 0.00000 -0.00001 -0.00001 2.06270 R12 3.67321 0.00001 0.00000 -0.00036 -0.00036 3.67285 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.78072 0.00000 0.00000 0.00002 0.00002 2.78073 R19 2.70171 0.00001 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10140 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A5 2.09269 0.00000 0.00000 -0.00002 -0.00002 2.09267 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01073 0.00000 0.00000 -0.00002 -0.00002 2.01071 A8 2.11991 0.00000 0.00000 0.00003 0.00003 2.11993 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15253 A10 2.01237 0.00001 0.00000 -0.00001 -0.00001 2.01236 A11 2.16491 0.00000 0.00000 0.00001 0.00001 2.16492 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A13 2.08770 0.00000 0.00000 -0.00010 -0.00010 2.08761 A14 2.04570 0.00000 0.00000 0.00001 0.00001 2.04571 A15 1.58668 0.00001 0.00000 0.00021 0.00021 1.58689 A16 2.11556 0.00000 0.00000 0.00004 0.00004 2.11561 A17 1.70026 0.00000 0.00000 0.00001 0.00001 1.70027 A18 1.66691 -0.00001 0.00000 -0.00007 -0.00007 1.66685 A19 2.06053 0.00000 0.00000 -0.00002 -0.00002 2.06051 A20 2.09724 0.00000 0.00000 0.00002 0.00002 2.09726 A21 2.11449 0.00000 0.00000 0.00001 0.00001 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15577 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08075 0.00003 0.00000 0.00008 0.00008 2.08083 D1 0.46912 0.00000 0.00000 0.00007 0.00007 0.46919 D2 -3.04724 0.00000 0.00000 -0.00003 -0.00003 -3.04727 D3 -2.80851 0.00000 0.00000 0.00008 0.00008 -2.80843 D4 -0.04168 0.00000 0.00000 -0.00002 -0.00002 -0.04171 D5 0.00404 0.00000 0.00000 -0.00008 -0.00008 0.00396 D6 2.98916 0.00000 0.00000 -0.00004 -0.00004 2.98912 D7 -3.00297 0.00000 0.00000 -0.00008 -0.00008 -3.00305 D8 -0.01785 0.00000 0.00000 -0.00005 -0.00005 -0.01790 D9 -0.41251 0.00000 0.00000 0.00022 0.00022 -0.41229 D10 2.72416 0.00000 0.00000 0.00026 0.00026 2.72443 D11 3.09150 0.00000 0.00000 0.00033 0.00033 3.09183 D12 -0.05501 0.00000 0.00000 0.00037 0.00037 -0.05464 D13 -0.07330 0.00000 0.00000 -0.00047 -0.00047 -0.07377 D14 3.05036 0.00000 0.00000 -0.00063 -0.00063 3.04973 D15 3.07331 0.00000 0.00000 -0.00051 -0.00051 3.07280 D16 -0.08622 0.00000 0.00000 -0.00067 -0.00067 -0.08689 D17 -0.00744 0.00000 0.00000 -0.00006 -0.00006 -0.00750 D18 -3.13574 0.00000 0.00000 -0.00007 -0.00007 -3.13581 D19 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D20 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00051 D21 0.53478 0.00000 0.00000 0.00048 0.00048 0.53526 D22 -2.88138 0.00000 0.00000 0.00032 0.00032 -2.88106 D23 -1.19423 -0.00001 0.00000 0.00035 0.00035 -1.19387 D24 -2.58954 0.00000 0.00000 0.00063 0.00063 -2.58891 D25 0.27749 0.00000 0.00000 0.00047 0.00047 0.27796 D26 1.96464 -0.00001 0.00000 0.00050 0.00050 1.96514 D27 3.13331 0.00000 0.00000 0.00004 0.00004 3.13335 D28 -0.01140 0.00000 0.00000 0.00004 0.00004 -0.01136 D29 -0.02713 0.00000 0.00000 -0.00012 -0.00012 -0.02725 D30 3.11135 0.00000 0.00000 -0.00012 -0.00012 3.11123 D31 -0.51186 0.00000 0.00000 -0.00019 -0.00019 -0.51205 D32 2.78783 0.00000 0.00000 -0.00022 -0.00022 2.78760 D33 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91553 D34 -0.06795 0.00000 0.00000 -0.00005 -0.00005 -0.06800 D35 1.15150 0.00001 0.00000 0.00005 0.00005 1.15155 D36 -1.83200 0.00001 0.00000 0.00001 0.00001 -1.83198 D37 1.19697 0.00001 0.00000 -0.00012 -0.00012 1.19686 D38 -0.89799 0.00001 0.00000 -0.00006 -0.00006 -0.89805 D39 -3.03634 0.00001 0.00000 -0.00009 -0.00009 -3.03643 D40 1.85539 0.00002 0.00000 0.00065 0.00065 1.85605 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-5.285040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8065 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4024 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3357 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2302 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9024 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.488 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2064 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4617 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3312 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.04 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6166 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2098 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9101 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2128 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4176 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5072 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0596 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.163 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1513 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.41 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6217 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.2183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8786 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5938 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.916 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2312 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2661 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0576 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0227 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6353 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0831 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1299 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1518 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1999 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7727 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.0877 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4264 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.6649 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2686 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6406 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0908 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4241 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3697 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8989 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5656 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5256 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.653 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5542 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 178.2672 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3273 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7308 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0485 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8935 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9763 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9656 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5816 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4512 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9693 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060312 0.447627 -0.013549 2 6 0 -1.395560 1.671162 -0.576738 3 6 0 -2.635419 1.810988 -1.368690 4 6 0 -3.154149 0.548840 -1.961942 5 6 0 -2.298015 -0.650890 -1.753633 6 6 0 -1.519944 -0.748066 -0.607704 7 1 0 -2.867984 3.914243 -1.084497 8 1 0 -0.342524 0.395414 0.807697 9 1 0 -0.969800 2.591440 -0.172199 10 6 0 -3.236838 2.999946 -1.523661 11 6 0 -4.314466 0.453211 -2.625095 12 1 0 -2.506144 -1.526018 -2.371931 13 1 0 -1.148973 -1.707261 -0.260563 14 1 0 -4.678643 -0.467413 -3.058713 15 1 0 -4.984405 1.287652 -2.779459 16 1 0 -4.145022 3.142008 -2.089265 17 16 0 -0.172893 1.267323 -2.488678 18 8 0 -0.930644 0.083380 -2.923858 19 8 0 1.181315 1.343567 -2.036687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388024 0.000000 3 C 2.485181 1.477833 0.000000 4 C 2.861928 2.504202 1.487967 0.000000 5 C 2.401362 2.755255 2.514531 1.488526 0.000000 6 C 1.412077 2.422621 2.893465 2.487278 1.388520 7 H 4.053645 2.730799 2.135073 3.489662 4.648983 8 H 1.091966 2.157099 3.463795 3.949642 3.388083 9 H 2.151580 1.091712 2.194308 3.485223 3.844189 10 C 3.678591 2.460210 1.341396 2.491355 3.776623 11 C 4.172496 3.768180 2.498261 1.339870 2.458569 12 H 3.398186 3.831197 3.486948 2.212021 1.091540 13 H 2.170811 3.402134 3.976876 3.464883 2.159971 14 H 4.816912 4.638139 3.496005 2.135359 2.721083 15 H 4.873849 4.228341 2.789603 2.136355 3.467990 16 H 4.591702 3.465641 2.137696 2.778950 4.232040 17 S 2.754211 2.305107 2.759344 3.111519 2.955668 18 O 2.935879 2.871615 2.882609 2.466963 1.943780 19 O 3.149712 2.979774 3.902840 4.408336 4.020412 6 7 8 9 10 6 C 0.000000 7 H 4.876645 0.000000 8 H 2.167308 4.726574 0.000000 9 H 3.412422 2.487006 2.485196 0.000000 10 C 4.223067 1.079285 4.538267 2.670728 0.000000 11 C 3.649970 4.055182 5.250116 4.666424 2.976626 12 H 2.165709 5.602219 4.299207 4.914533 4.662384 13 H 1.085441 5.935922 2.492546 4.303341 5.302112 14 H 4.007941 5.135652 5.873289 5.607500 4.056817 15 H 4.567620 3.775066 5.933872 4.961323 2.750086 16 H 4.921253 1.799092 5.513180 3.749707 1.079300 17 S 3.068290 4.030065 3.413955 2.784677 3.649794 18 O 2.530444 4.670337 3.790482 3.723376 3.973090 19 O 3.703204 4.889975 3.363272 3.108182 4.746247 11 12 13 14 15 11 C 0.000000 12 H 2.692855 0.000000 13 H 4.503221 2.516473 0.000000 14 H 1.080832 2.512383 4.671770 0.000000 15 H 1.081175 3.771551 5.479496 1.803254 0.000000 16 H 2.746900 4.955431 5.986307 3.775248 2.149319 17 S 4.223033 3.641489 3.842575 4.861690 4.820334 18 O 3.417058 2.318832 3.216706 3.790654 4.231324 19 O 5.598443 4.684470 4.229942 6.217981 6.210551 16 17 18 19 16 H 0.000000 17 S 4.410418 0.000000 18 O 4.514862 1.471492 0.000000 19 O 5.622012 1.429682 2.614482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571950 -0.376141 1.729603 2 6 0 0.205248 0.821613 1.131669 3 6 0 -1.051682 0.913767 0.359902 4 6 0 -1.560066 -0.376390 -0.179622 5 6 0 -0.679819 -1.554064 0.052669 6 6 0 0.121494 -1.598955 1.185749 7 1 0 -1.314554 3.021480 0.576647 8 1 0 1.306046 -0.388276 2.537902 9 1 0 0.622916 1.762126 1.496121 10 6 0 -1.676096 2.086682 0.176275 11 6 0 -2.731018 -0.513781 -0.816213 12 1 0 -0.884770 -2.453265 -0.531191 13 1 0 0.515289 -2.539423 1.558079 14 1 0 -3.087671 -1.454633 -1.210919 15 1 0 -3.417885 0.303775 -0.985787 16 1 0 -2.597184 2.194295 -0.375908 17 16 0 1.397945 0.372187 -0.789010 18 8 0 0.652299 -0.838285 -1.168560 19 8 0 2.759029 0.486103 -0.366561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588596 0.9422718 0.8590252 ********************************************************************** 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 -- -1.17074 -1.10935 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900564 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353759 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853436 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810140 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624167 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628698 Mulliken charges: 1 1 C 0.003176 2 C -0.349685 3 C 0.099436 4 C -0.008079 5 C 0.122847 6 C -0.353759 7 H 0.161326 8 H 0.146564 9 H 0.171413 10 C -0.400785 11 C -0.327587 12 H 0.145136 13 H 0.172582 14 H 0.158192 15 H 0.160331 16 H 0.161897 17 S 1.189860 18 O -0.624167 19 O -0.628698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149740 2 C -0.178272 3 C 0.099436 4 C -0.008079 5 C 0.267983 6 C -0.181177 10 C -0.077562 11 C -0.009064 17 S 1.189860 18 O -0.624167 19 O -0.628698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3396 Z= 0.0811 Tot= 2.4969 N-N= 3.477650554359D+02 E-N=-6.237578692089D+02 KE=-3.449013079556D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|XL6813|27-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,-1.0603117308,0.4476268465,-0.0135493984|C,-1.39556033 93,1.6711618845,-0.5767380373|C,-2.6354191455,1.8109877056,-1.36869046 64|C,-3.1541487539,0.5488402435,-1.9619423055|C,-2.2980145329,-0.65088 9893,-1.7536327994|C,-1.5199444987,-0.7480657527,-0.607703975|H,-2.867 9835586,3.9142431131,-1.0844968886|H,-0.3425244273,0.3954141782,0.8076 97215|H,-0.9698000513,2.5914401267,-0.1721985677|C,-3.2368375872,2.999 9461894,-1.5236606648|C,-4.3144657457,0.4532108985,-2.6250950112|H,-2. 5061435928,-1.526017777,-2.3719310534|H,-1.1489728982,-1.7072611989,-0 .2605631721|H,-4.6786431043,-0.4674125998,-3.0587128977|H,-4.984405317 ,1.287651645,-2.779458833|H,-4.145022167,3.1420083995,-2.0892649448|S, -0.1728931807,1.2673229233,-2.4886782464|O,-0.9306439122,0.0833796861, -2.9238576211|O,1.1813148835,1.3435672414,-2.0366865123||Version=EM64W -G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.856e-009|RMSF=3.474e-006|Dip ole=-0.9708475,0.1489734,0.0179258|PG=C01 [X(C8H8O2S1)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 11:01:48 2017. 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=2,116=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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0603117308,0.4476268465,-0.0135493984 C,0,-1.3955603393,1.6711618845,-0.5767380373 C,0,-2.6354191455,1.8109877056,-1.3686904664 C,0,-3.1541487539,0.5488402435,-1.9619423055 C,0,-2.2980145329,-0.650889893,-1.7536327994 C,0,-1.5199444987,-0.7480657527,-0.607703975 H,0,-2.8679835586,3.9142431131,-1.0844968886 H,0,-0.3425244273,0.3954141782,0.807697215 H,0,-0.9698000513,2.5914401267,-0.1721985677 C,0,-3.2368375872,2.9999461894,-1.5236606648 C,0,-4.3144657457,0.4532108985,-2.6250950112 H,0,-2.5061435928,-1.526017777,-2.3719310534 H,0,-1.1489728982,-1.7072611989,-0.2605631721 H,0,-4.6786431043,-0.4674125998,-3.0587128977 H,0,-4.984405317,1.287651645,-2.779458833 H,0,-4.145022167,3.1420083995,-2.0892649448 S,0,-0.1728931807,1.2673229233,-2.4886782464 O,0,-0.9306439122,0.0833796861,-2.9238576211 O,0,1.1813148835,1.3435672414,-2.0366865123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9438 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8065 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4024 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3357 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2302 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9024 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.488 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2064 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4617 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3312 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3003 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.04 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6517 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6166 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2098 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.9101 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2128 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 97.4176 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.5072 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0596 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.163 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1513 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.41 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6748 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6217 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.2183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8786 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.5938 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.916 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -2.3884 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2312 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.2661 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.0576 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0227 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6353 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.0831 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.1299 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.1518 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1999 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7727 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.0877 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.9398 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4264 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.6649 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2686 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0301 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6406 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.0908 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -68.4241 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3697 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.8989 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 112.5656 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5256 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.653 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.5542 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 178.2672 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3273 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.7308 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0485 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.8935 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 65.9763 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -104.9656 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 68.5816 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -51.4512 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -173.9693 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 106.3063 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 -1.060312 0.447627 -0.013549 2 6 0 -1.395560 1.671162 -0.576738 3 6 0 -2.635419 1.810988 -1.368690 4 6 0 -3.154149 0.548840 -1.961942 5 6 0 -2.298015 -0.650890 -1.753633 6 6 0 -1.519944 -0.748066 -0.607704 7 1 0 -2.867984 3.914243 -1.084497 8 1 0 -0.342524 0.395414 0.807697 9 1 0 -0.969800 2.591440 -0.172199 10 6 0 -3.236838 2.999946 -1.523661 11 6 0 -4.314466 0.453211 -2.625095 12 1 0 -2.506144 -1.526018 -2.371931 13 1 0 -1.148973 -1.707261 -0.260563 14 1 0 -4.678643 -0.467413 -3.058713 15 1 0 -4.984405 1.287652 -2.779459 16 1 0 -4.145022 3.142008 -2.089265 17 16 0 -0.172893 1.267323 -2.488678 18 8 0 -0.930644 0.083380 -2.923858 19 8 0 1.181315 1.343567 -2.036687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388024 0.000000 3 C 2.485181 1.477833 0.000000 4 C 2.861928 2.504202 1.487967 0.000000 5 C 2.401362 2.755255 2.514531 1.488526 0.000000 6 C 1.412077 2.422621 2.893465 2.487278 1.388520 7 H 4.053645 2.730799 2.135073 3.489662 4.648983 8 H 1.091966 2.157099 3.463795 3.949642 3.388083 9 H 2.151580 1.091712 2.194308 3.485223 3.844189 10 C 3.678591 2.460210 1.341396 2.491355 3.776623 11 C 4.172496 3.768180 2.498261 1.339870 2.458569 12 H 3.398186 3.831197 3.486948 2.212021 1.091540 13 H 2.170811 3.402134 3.976876 3.464883 2.159971 14 H 4.816912 4.638139 3.496005 2.135359 2.721083 15 H 4.873849 4.228341 2.789603 2.136355 3.467990 16 H 4.591702 3.465641 2.137696 2.778950 4.232040 17 S 2.754211 2.305107 2.759344 3.111519 2.955668 18 O 2.935879 2.871615 2.882609 2.466963 1.943780 19 O 3.149712 2.979774 3.902840 4.408336 4.020412 6 7 8 9 10 6 C 0.000000 7 H 4.876645 0.000000 8 H 2.167308 4.726574 0.000000 9 H 3.412422 2.487006 2.485196 0.000000 10 C 4.223067 1.079285 4.538267 2.670728 0.000000 11 C 3.649970 4.055182 5.250116 4.666424 2.976626 12 H 2.165709 5.602219 4.299207 4.914533 4.662384 13 H 1.085441 5.935922 2.492546 4.303341 5.302112 14 H 4.007941 5.135652 5.873289 5.607500 4.056817 15 H 4.567620 3.775066 5.933872 4.961323 2.750086 16 H 4.921253 1.799092 5.513180 3.749707 1.079300 17 S 3.068290 4.030065 3.413955 2.784677 3.649794 18 O 2.530444 4.670337 3.790482 3.723376 3.973090 19 O 3.703204 4.889975 3.363272 3.108182 4.746247 11 12 13 14 15 11 C 0.000000 12 H 2.692855 0.000000 13 H 4.503221 2.516473 0.000000 14 H 1.080832 2.512383 4.671770 0.000000 15 H 1.081175 3.771551 5.479496 1.803254 0.000000 16 H 2.746900 4.955431 5.986307 3.775248 2.149319 17 S 4.223033 3.641489 3.842575 4.861690 4.820334 18 O 3.417058 2.318832 3.216706 3.790654 4.231324 19 O 5.598443 4.684470 4.229942 6.217981 6.210551 16 17 18 19 16 H 0.000000 17 S 4.410418 0.000000 18 O 4.514862 1.471492 0.000000 19 O 5.622012 1.429682 2.614482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571950 -0.376141 1.729603 2 6 0 0.205248 0.821613 1.131669 3 6 0 -1.051682 0.913767 0.359902 4 6 0 -1.560066 -0.376390 -0.179622 5 6 0 -0.679819 -1.554064 0.052669 6 6 0 0.121494 -1.598955 1.185749 7 1 0 -1.314554 3.021480 0.576647 8 1 0 1.306046 -0.388276 2.537902 9 1 0 0.622916 1.762126 1.496121 10 6 0 -1.676096 2.086682 0.176275 11 6 0 -2.731018 -0.513781 -0.816213 12 1 0 -0.884770 -2.453265 -0.531191 13 1 0 0.515289 -2.539423 1.558079 14 1 0 -3.087671 -1.454633 -1.210919 15 1 0 -3.417885 0.303775 -0.985787 16 1 0 -2.597184 2.194295 -0.375908 17 16 0 1.397945 0.372187 -0.789010 18 8 0 0.652299 -0.838285 -1.168560 19 8 0 2.759029 0.486103 -0.366561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588596 0.9422718 0.8590252 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 347.7650554359 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_endo ts.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) = 0.644061916864E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10935 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900564 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353759 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853436 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810140 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624167 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628698 Mulliken charges: 1 1 C 0.003176 2 C -0.349685 3 C 0.099436 4 C -0.008079 5 C 0.122847 6 C -0.353759 7 H 0.161326 8 H 0.146564 9 H 0.171413 10 C -0.400785 11 C -0.327587 12 H 0.145136 13 H 0.172582 14 H 0.158192 15 H 0.160331 16 H 0.161897 17 S 1.189860 18 O -0.624167 19 O -0.628698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149740 2 C -0.178272 3 C 0.099436 4 C -0.008079 5 C 0.267983 6 C -0.181177 10 C -0.077562 11 C -0.009064 17 S 1.189860 18 O -0.624167 19 O -0.628698 APT charges: 1 1 C 0.309577 2 C -0.612442 3 C 0.219199 4 C -0.023530 5 C 0.339045 6 C -0.744525 7 H 0.218240 8 H 0.163263 9 H 0.185971 10 C -0.519312 11 C -0.397931 12 H 0.145213 13 H 0.217046 14 H 0.215832 15 H 0.166715 16 H 0.170382 17 S 1.275733 18 O -0.566534 19 O -0.761966 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472840 2 C -0.426471 3 C 0.219199 4 C -0.023530 5 C 0.484258 6 C -0.527479 10 C -0.130691 11 C -0.015385 17 S 1.275733 18 O -0.566534 19 O -0.761966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3396 Z= 0.0811 Tot= 2.4969 N-N= 3.477650554359D+02 E-N=-6.237578691855D+02 KE=-3.449013079812D+01 Exact polarizability: 120.738 11.407 119.327 18.439 3.485 76.840 Approx polarizability: 95.247 15.567 98.089 20.932 3.372 65.967 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 --- -453.4440 -1.3043 -0.9642 -0.1663 0.2479 0.4812 Low frequencies --- 1.9855 57.4046 91.8996 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2496460 41.3807453 34.4369057 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 -- -453.4440 57.4046 91.8996 Red. masses -- 9.1986 3.7856 7.4141 Frc consts -- 1.1143 0.0073 0.0369 IR Inten -- 35.5370 0.1063 6.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 8 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 10 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 12 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 13 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 16 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7904 175.8871 222.9806 Red. masses -- 6.3134 10.7429 5.6705 Frc consts -- 0.0791 0.1958 0.1661 IR Inten -- 4.2282 6.3318 16.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 8 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 9 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.06 0.35 10 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 13 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7396 307.3584 329.2973 Red. masses -- 4.4653 12.7378 2.6949 Frc consts -- 0.1802 0.7090 0.1722 IR Inten -- 0.1914 57.5055 7.5391 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 8 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 0.07 0.02 -0.10 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1327 402.0479 429.1121 Red. masses -- 11.7557 2.5724 3.0365 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9477 0.1840 7.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.00 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 8 1 0.17 -0.11 -0.13 0.25 -0.16 -0.25 -0.12 0.02 0.12 9 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 13 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9094 492.4339 550.1910 Red. masses -- 2.7984 3.6324 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3102 3.6302 2.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2444 604.6195 721.5788 Red. masses -- 1.1494 1.4049 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5008 4.0250 4.1223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 7 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 8 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 9 1 0.12 0.00 -0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 13 1 0.11 0.02 -0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 14 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 15 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 16 1 0.31 0.08 -0.51 0.22 0.04 -0.30 -0.04 0.01 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 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7318 824.2731 840.9469 Red. masses -- 1.3366 5.2221 3.0405 Frc consts -- 0.4837 2.0904 1.2669 IR Inten -- 115.6865 0.1224 1.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 -0.01 0.01 0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.01 -0.02 0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 8 1 -0.32 0.04 0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 9 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 14 1 0.01 -0.01 0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 0.02 0.00 -0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 0.04 0.01 -0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5626 920.2026 945.9412 Red. masses -- 2.6213 1.4090 1.5572 Frc consts -- 1.1517 0.7029 0.8209 IR Inten -- 4.6625 4.4373 7.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 7 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 8 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 12 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0943 981.7999 988.0860 Red. masses -- 1.5578 1.6256 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4857 13.3858 44.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 8 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0041 1039.1591 1137.3047 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1744 115.9261 13.2724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 8 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 9 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 11 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 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 0.00 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 31 32 33 A A A Frequencies -- 1146.7211 1160.5706 1182.5740 Red. masses -- 1.4846 11.1959 1.0784 Frc consts -- 1.1502 8.8849 0.8885 IR Inten -- 40.8495 200.9560 2.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 8 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5201 1305.5637 1328.9161 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3016 15.3383 17.5490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 7 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 8 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 9 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 10 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 12 1 0.43 -0.35 0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 13 1 0.02 -0.01 0.02 0.21 0.21 0.32 0.03 -0.01 0.03 14 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 15 1 0.07 0.06 0.05 0.18 0.19 0.13 0.33 0.35 0.25 16 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 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 37 38 39 A A A Frequencies -- 1344.2662 1371.2711 1435.2501 Red. masses -- 1.3859 2.4109 4.2105 Frc consts -- 1.4756 2.6710 5.1103 IR Inten -- 5.1538 31.9716 6.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 8 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 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 -- 1499.9774 1604.8924 1763.8495 Red. masses -- 10.2210 8.7243 9.9427 Frc consts -- 13.5492 13.2395 18.2254 IR Inten -- 258.7133 48.8383 7.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 8 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 13 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2015 2723.4188 2729.5740 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0103 37.1263 41.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 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 -- 2736.1507 2739.2795 2750.0839 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6069 34.8270 135.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 9 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 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 -- 2769.2445 2780.2989 2790.1360 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5063 217.5155 151.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 8 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.731701915.308582100.91760 X 0.99861 -0.02361 0.04718 Y 0.02259 0.99950 0.02199 Z -0.04768 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55886 0.94227 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.59 132.22 209.76 253.06 320.82 (Kelvin) 376.58 442.22 473.78 489.37 578.46 617.40 654.51 708.50 791.60 862.18 869.91 1038.19 1127.61 1185.94 1209.93 1242.47 1323.96 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.87 1669.80 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.13 2309.08 2537.78 2544.04 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103151D-43 -43.986527 -101.282721 Total V=0 0.273508D+17 16.436970 37.847522 Vib (Bot) 0.155950D-57 -57.807015 -133.105571 Vib (Bot) 1 0.359839D+01 0.556108 1.280486 Vib (Bot) 2 0.223653D+01 0.349575 0.804927 Vib (Bot) 3 0.139249D+01 0.143793 0.331095 Vib (Bot) 4 0.114353D+01 0.058249 0.134123 Vib (Bot) 5 0.885975D+00 -0.052579 -0.121067 Vib (Bot) 6 0.741443D+00 -0.129922 -0.299157 Vib (Bot) 7 0.616160D+00 -0.210307 -0.484249 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566243 Vib (Bot) 9 0.545874D+00 -0.262908 -0.605368 Vib (Bot) 10 0.442656D+00 -0.353934 -0.814963 Vib (Bot) 11 0.406326D+00 -0.391125 -0.900600 Vib (Bot) 12 0.375464D+00 -0.425431 -0.979592 Vib (Bot) 13 0.335991D+00 -0.473672 -1.090670 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254633 Vib (Bot) 15 0.249374D+00 -0.603149 -1.388803 Vib (Bot) 16 0.245791D+00 -0.609434 -1.403275 Vib (V=0) 0.413506D+03 2.616482 6.024672 Vib (V=0) 1 0.413296D+01 0.616261 1.418993 Vib (V=0) 2 0.279174D+01 0.445875 1.026666 Vib (V=0) 3 0.197954D+01 0.296564 0.682864 Vib (V=0) 4 0.174807D+01 0.242558 0.558510 Vib (V=0) 5 0.151733D+01 0.181079 0.416949 Vib (V=0) 6 0.139428D+01 0.144350 0.332379 Vib (V=0) 7 0.129351D+01 0.111769 0.257357 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124026D+01 0.093511 0.215317 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058534 0.134778 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042341 0.097493 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772635D+06 5.887974 13.557562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002018 0.000007442 0.000000806 2 6 -0.000003792 -0.000001911 0.000000181 3 6 -0.000000124 0.000000718 0.000001411 4 6 0.000002412 -0.000000292 0.000002627 5 6 -0.000003808 -0.000002902 0.000008896 6 6 -0.000004052 -0.000002319 -0.000010168 7 1 -0.000000008 -0.000000057 0.000000014 8 1 -0.000000079 0.000000448 0.000000475 9 1 -0.000001040 -0.000000164 0.000000975 10 6 -0.000000973 -0.000000391 0.000001126 11 6 0.000000258 -0.000000221 -0.000000892 12 1 0.000000588 0.000001889 -0.000000675 13 1 -0.000000513 -0.000000166 0.000000159 14 1 -0.000000053 -0.000000040 -0.000000011 15 1 0.000000021 0.000000066 0.000000020 16 1 0.000000115 0.000000012 0.000000003 17 16 -0.000005585 -0.000006703 0.000004675 18 8 0.000009911 0.000004052 -0.000001525 19 8 0.000008740 0.000000540 -0.000008096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010168 RMS 0.000003475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030765 RMS 0.000005338 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 --- -0.06421 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06078 0.07775 0.07990 0.08516 0.08589 Eigenvalues --- 0.09247 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18469 0.22896 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28717 0.36840 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53987 0.61820 0.75672 0.76880 Eigenvalues --- 0.83763 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77736 -0.21980 -0.18902 0.18260 -0.16066 R2 R1 D31 R10 D21 1 0.15876 -0.15192 0.14975 -0.14617 -0.14247 Angle between quadratic step and forces= 79.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019501 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62392 -0.00001 0.00000 0.00001 0.00001 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67321 0.00001 0.00000 -0.00016 -0.00016 3.67305 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00001 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09841 0.00000 0.00000 -0.00004 -0.00004 2.09838 A5 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A8 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A9 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A10 2.01237 0.00001 0.00000 0.00001 0.00001 2.01237 A11 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A13 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A14 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A15 1.58668 0.00001 0.00000 0.00004 0.00004 1.58672 A16 2.11556 0.00000 0.00000 0.00000 0.00000 2.11557 A17 1.70026 0.00000 0.00000 -0.00001 -0.00001 1.70025 A18 1.66691 -0.00001 0.00000 -0.00001 -0.00001 1.66690 A19 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A20 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A21 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08075 0.00003 0.00000 0.00002 0.00002 2.08077 D1 0.46912 0.00000 0.00000 0.00012 0.00012 0.46924 D2 -3.04724 0.00000 0.00000 -0.00003 -0.00003 -3.04726 D3 -2.80851 0.00000 0.00000 0.00012 0.00012 -2.80839 D4 -0.04168 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D5 0.00404 0.00000 0.00000 0.00002 0.00002 0.00406 D6 2.98916 0.00000 0.00000 0.00004 0.00004 2.98920 D7 -3.00297 0.00000 0.00000 0.00002 0.00002 -3.00296 D8 -0.01785 0.00000 0.00000 0.00003 0.00003 -0.01782 D9 -0.41251 0.00000 0.00000 -0.00023 -0.00023 -0.41275 D10 2.72416 0.00000 0.00000 -0.00028 -0.00028 2.72388 D11 3.09150 0.00000 0.00000 -0.00010 -0.00010 3.09140 D12 -0.05501 0.00000 0.00000 -0.00014 -0.00014 -0.05515 D13 -0.07330 0.00000 0.00000 0.00021 0.00021 -0.07309 D14 3.05036 0.00000 0.00000 0.00025 0.00025 3.05061 D15 3.07331 0.00000 0.00000 0.00026 0.00026 3.07357 D16 -0.08622 0.00000 0.00000 0.00030 0.00030 -0.08592 D17 -0.00744 0.00000 0.00000 0.00004 0.00004 -0.00740 D18 -3.13574 0.00000 0.00000 0.00004 0.00004 -3.13571 D19 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D20 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D21 0.53478 0.00000 0.00000 -0.00009 -0.00009 0.53469 D22 -2.88138 0.00000 0.00000 -0.00011 -0.00011 -2.88149 D23 -1.19423 -0.00001 0.00000 -0.00010 -0.00010 -1.19433 D24 -2.58954 0.00000 0.00000 -0.00013 -0.00013 -2.58967 D25 0.27749 0.00000 0.00000 -0.00015 -0.00015 0.27734 D26 1.96464 -0.00001 0.00000 -0.00014 -0.00014 1.96450 D27 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D28 -0.01140 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D29 -0.02713 0.00000 0.00000 0.00003 0.00003 -0.02709 D30 3.11135 0.00000 0.00000 0.00003 0.00003 3.11138 D31 -0.51186 0.00000 0.00000 -0.00004 -0.00004 -0.51189 D32 2.78783 0.00000 0.00000 -0.00005 -0.00005 2.78777 D33 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91553 D34 -0.06795 0.00000 0.00000 -0.00003 -0.00003 -0.06798 D35 1.15150 0.00001 0.00000 0.00000 0.00000 1.15151 D36 -1.83200 0.00001 0.00000 -0.00001 -0.00001 -1.83201 D37 1.19697 0.00001 0.00000 -0.00014 -0.00014 1.19683 D38 -0.89799 0.00001 0.00000 -0.00014 -0.00014 -0.89814 D39 -3.03634 0.00001 0.00000 -0.00014 -0.00014 -3.03648 D40 1.85539 0.00002 0.00000 0.00048 0.00048 1.85587 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.412307D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8065 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4024 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3357 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2302 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9024 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.488 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2064 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4617 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3312 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.04 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6166 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2098 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9101 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2128 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4176 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5072 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0596 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.163 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1513 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.41 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6217 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.2183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8786 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5938 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.916 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2312 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2661 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0576 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0227 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6353 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0831 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1299 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1518 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1999 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7727 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.0877 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4264 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.6649 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2686 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6406 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0908 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4241 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3697 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8989 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5656 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5256 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.653 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5542 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 178.2672 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3273 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7308 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0485 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8935 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9763 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9656 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5816 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4512 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9693 -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 Fri Jan 27 11:01:54 2017.