Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10832. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_ch_optimisedproduct.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77348 0.59853 0. C -0.77343 2.01782 0.00037 C 0.42948 2.7172 -0.06876 C 1.63631 2.00601 -0.13606 C 1.63626 0.61025 -0.13642 C 0.42938 -0.10089 -0.0695 C -2.11717 -0.0407 0.08875 C -2.11708 2.65709 0.08946 H 0.4349 3.8056 -0.06849 H 2.57847 2.55059 -0.1874 H 2.57839 0.06563 -0.18805 H 0.43474 -1.1893 -0.0698 H -2.33378 -0.66076 -0.80605 H -2.33365 3.27763 -0.80502 S -3.26402 1.30819 0.26881 O -4.18486 1.30851 -0.8469 O -3.79634 1.30785 1.61361 H -2.17399 3.37323 0.93541 H -2.17413 -0.75728 0.93433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,18) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4466 estimate D2E/DX2 ! ! R20 R(15,17) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3941 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4701 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1339 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3941 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.47 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.395 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4172 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.471 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5363 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.471 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5364 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3951 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4172 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5596 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1824 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6231 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.285 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0929 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2852 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1824 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6231 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.285 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2853 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5677 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4104 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3345 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4104 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3344 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5119 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.512 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1137 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9823 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3515 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5171 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5278 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4579 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -125.4798 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9841 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0302 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 54.0082 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1136 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9824 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3516 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5172 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5278 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4578 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 125.4798 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9842 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0302 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -54.0081 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.114 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8308 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.983 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0382 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9446 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9446 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1141 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9831 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8308 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0381 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7914 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 118.9599 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -109.2685 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7225 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -2.5539 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 129.2176 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 126.383 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -119.4485 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 12.3231 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7914 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -118.9599 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 109.2685 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7224 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 2.5539 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -129.2177 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -126.3831 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 119.4484 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -12.3232 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773481 0.598527 0.000000 2 6 0 -0.773433 2.017820 0.000372 3 6 0 0.429477 2.717196 -0.068758 4 6 0 1.636306 2.006009 -0.136059 5 6 0 1.636259 0.610248 -0.136424 6 6 0 0.429383 -0.100893 -0.069497 7 6 0 -2.117170 -0.040697 0.088747 8 6 0 -2.117080 2.657088 0.089455 9 1 0 0.434903 3.805605 -0.068494 10 1 0 2.578471 2.550590 -0.187396 11 1 0 2.578388 0.065632 -0.188047 12 1 0 0.434736 -1.189302 -0.069803 13 1 0 -2.333779 -0.660757 -0.806048 14 1 0 -2.333647 3.277632 -0.805015 15 16 0 -3.264023 1.308187 0.268814 16 8 0 -4.184857 1.308510 -0.846901 17 8 0 -3.796339 1.307852 1.613612 18 1 0 -2.173988 3.373230 0.935410 19 1 0 -2.174126 -0.757278 0.934327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419293 0.000000 3 C 2.437333 1.393161 0.000000 4 C 2.794028 2.413627 1.402410 0.000000 5 C 2.413627 2.794027 2.429019 1.395761 0.000000 6 C 1.393162 2.437333 2.818089 2.429018 1.402409 7 C 1.490632 2.459864 3.757152 4.281136 3.816105 8 C 2.459865 1.490633 2.552175 3.816106 4.281136 9 H 3.427861 2.158933 1.088423 2.164828 3.414407 10 H 3.883458 3.399171 2.158705 1.089440 2.157612 11 H 3.399171 3.883458 3.415090 2.157611 1.089440 12 H 2.158933 3.427861 3.906502 3.414407 2.164827 13 H 2.161027 3.203087 4.426031 4.829296 4.221972 14 H 3.203088 2.161028 2.913935 4.221973 4.829297 15 S 2.603589 2.603590 3.967519 4.966297 4.966296 16 O 3.585917 3.585918 4.886919 5.905738 5.905738 17 O 3.499222 3.499223 4.761737 5.749992 5.749991 18 H 3.245826 2.161709 2.866490 4.187562 4.827098 19 H 2.161708 3.245825 4.456108 4.827098 4.187561 6 7 8 9 10 6 C 0.000000 7 C 2.552175 0.000000 8 C 3.757153 2.697785 0.000000 9 H 3.906502 4.618641 2.802973 0.000000 10 H 3.415090 5.370295 4.704911 2.486782 0.000000 11 H 2.158705 4.704911 5.370295 4.312333 2.484958 12 H 1.088422 2.802973 4.618641 4.994907 4.312333 13 H 2.913935 1.109978 3.443397 5.306409 5.901329 14 H 4.426031 3.443397 1.109979 2.913089 5.003893 15 S 3.967519 1.779658 1.779658 4.475816 5.990528 16 O 4.886920 2.640289 2.640289 5.308821 6.907989 17 O 4.761738 2.638827 2.638826 5.193425 6.739898 18 H 4.456109 3.517807 1.109837 2.828619 4.952100 19 H 2.866490 1.109837 3.517806 5.350942 5.898087 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003894 2.913090 0.000000 14 H 5.901329 5.306409 3.938389 0.000000 15 S 5.990528 4.475816 2.428461 2.428461 0.000000 16 O 6.907989 5.308821 2.702993 2.702994 1.446636 17 O 6.739898 5.193425 3.445179 3.445179 1.446320 18 H 5.898088 5.350943 4.396733 1.750345 2.428359 19 H 4.952100 2.828619 1.750346 4.396732 2.428359 16 17 18 19 16 O 0.000000 17 O 2.490998 0.000000 18 H 3.388701 2.712520 0.000000 19 H 3.388701 2.712520 4.130508 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 0.697931 -0.709647 -0.041320 2 6 0 0.697931 0.709646 -0.041320 3 6 0 1.902395 1.409045 -0.009587 4 6 0 3.110627 0.697881 0.024670 5 6 0 3.110627 -0.697881 0.024671 6 6 0 1.902396 -1.409044 -0.009587 7 6 0 -0.648461 -1.348893 -0.065319 8 6 0 -0.648462 1.348893 -0.065319 9 1 0 1.907768 2.497454 -0.009157 10 1 0 4.053774 1.242480 0.052324 11 1 0 4.053775 -1.242478 0.052325 12 1 0 1.907768 -2.497453 -0.009156 13 1 0 -0.789316 -1.969194 -0.974955 14 1 0 -0.789317 1.969195 -0.974955 15 16 0 -1.806386 0.000000 0.017651 16 8 0 -2.630482 0.000000 -1.171307 17 8 0 -2.449525 0.000000 1.313110 18 1 0 -0.776070 2.065254 0.772703 19 1 0 -0.776069 -2.065254 0.772703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267918 0.6764165 0.6005587 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9844635312 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) = -0.101543142094 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59742 -0.59361 -0.55615 Alpha occ. eigenvalues -- -0.54818 -0.53897 -0.53391 -0.52424 -0.52182 Alpha occ. eigenvalues -- -0.48034 -0.47601 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12237 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169530 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796854 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772912 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555896 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.925016 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.922940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773126 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773126 Mulliken charges: 1 1 C 0.042896 2 C 0.042896 3 C -0.169530 4 C -0.137210 5 C -0.137210 6 C -0.169530 7 C -0.796854 8 C -0.796854 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227088 14 H 0.227088 15 S 2.444104 16 O -0.925016 17 O -0.922940 18 H 0.226874 19 H 0.226874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042896 2 C 0.042896 3 C -0.012012 4 C 0.013934 5 C 0.013934 6 C -0.012012 7 C -0.342892 8 C -0.342892 15 S 2.444104 16 O -0.925016 17 O -0.922940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5600 Y= 0.0000 Z= -0.3764 Tot= 5.5727 N-N= 3.409844635312D+02 E-N=-6.098117278747D+02 KE=-3.445685852789D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021370 -0.000012337 0.000079640 2 6 0.000020301 0.000012442 0.000079888 3 6 0.000005798 -0.000018806 -0.000022013 4 6 -0.000016969 0.000009034 -0.000129305 5 6 -0.000016353 -0.000008426 -0.000129668 6 6 0.000004830 0.000018804 -0.000021736 7 6 0.000007290 -0.000009906 0.000168623 8 6 0.000007822 0.000009809 0.000168302 9 1 0.000000436 -0.000001846 -0.000001885 10 1 -0.000011995 -0.000003362 -0.000017715 11 1 -0.000011943 0.000003216 -0.000017658 12 1 0.000000421 0.000001643 -0.000001923 13 1 0.000006032 0.000006126 0.000042844 14 1 0.000006065 -0.000006253 0.000042945 15 16 -0.000052448 -0.000000139 0.000025225 16 8 0.000256366 0.000000050 -0.000102916 17 8 -0.000233595 0.000000043 -0.000165320 18 1 0.000003316 -0.000027293 0.000001343 19 1 0.000003257 0.000027202 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256366 RMS 0.000069436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244880 RMS 0.000079746 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24038 Eigenvalues --- 0.24646 0.27370 0.27454 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97457 Eigenvalues --- 0.97601 RFO step: Lambda=-4.30609019D-05 EMin= 7.03139668D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01039398 RMS(Int)= 0.00005771 Iteration 2 RMS(Cart)= 0.00007430 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68208 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81689 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63266 R5 2.81689 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36307 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36307 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73375 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17241 0.00002 0.00000 -0.00007 -0.00006 2.17235 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17241 0.00002 0.00000 -0.00007 -0.00006 2.17235 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10261 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10262 0.00000 0.00000 -0.00001 -0.00001 2.10261 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00211 -0.00211 1.94498 A20 1.83578 0.00003 0.00000 0.00052 0.00049 1.83627 A21 1.94819 0.00010 0.00000 0.00189 0.00190 1.95009 A22 1.95974 -0.00007 0.00000 -0.00189 -0.00188 1.95786 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95975 0.00005 0.00000 0.00164 0.00165 1.96139 A25 1.94708 -0.00012 0.00000 -0.00211 -0.00211 1.94498 A26 1.83578 0.00003 0.00000 0.00052 0.00049 1.83627 A27 1.94819 0.00010 0.00000 0.00189 0.00190 1.95009 A28 1.95974 -0.00007 0.00000 -0.00189 -0.00188 1.95786 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95975 0.00005 0.00000 0.00164 0.00165 1.96140 A31 1.72033 -0.00002 0.00000 0.00031 0.00027 1.72060 A32 1.90957 -0.00006 0.00000 -0.00109 -0.00108 1.90849 A33 1.90825 0.00008 0.00000 0.00102 0.00103 1.90928 A34 1.90957 -0.00006 0.00000 -0.00109 -0.00108 1.90849 A35 1.90825 0.00008 0.00000 0.00102 0.00103 1.90928 A36 2.07469 -0.00001 0.00000 -0.00011 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13307 -0.00010 0.00000 -0.00509 -0.00509 -3.13817 D3 3.13307 0.00010 0.00000 0.00509 0.00509 3.13817 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00198 -0.00007 0.00000 -0.00298 -0.00298 -0.00100 D6 3.14128 0.00003 0.00000 0.00149 0.00149 -3.14041 D7 -3.13027 -0.00018 0.00000 -0.00856 -0.00856 -3.13884 D8 0.00903 -0.00008 0.00000 -0.00409 -0.00409 0.00494 D9 2.06870 -0.00003 0.00000 0.00674 0.00674 2.07544 D10 -0.06035 0.00010 0.00000 0.00990 0.00990 -0.05045 D11 -2.19004 -0.00004 0.00000 0.00650 0.00650 -2.18353 D12 -1.08183 0.00007 0.00000 0.01208 0.01208 -1.06975 D13 3.07231 0.00021 0.00000 0.01525 0.01525 3.08755 D14 0.94262 0.00007 0.00000 0.01184 0.01184 0.95446 D15 -0.00198 0.00007 0.00000 0.00298 0.00298 0.00100 D16 -3.14128 -0.00003 0.00000 -0.00149 -0.00149 3.14041 D17 3.13028 0.00018 0.00000 0.00856 0.00856 3.13884 D18 -0.00903 0.00008 0.00000 0.00409 0.00409 -0.00494 D19 -2.06870 0.00003 0.00000 -0.00674 -0.00674 -2.07544 D20 0.06035 -0.00010 0.00000 -0.00990 -0.00990 0.05045 D21 2.19004 0.00004 0.00000 -0.00650 -0.00650 2.18353 D22 1.08183 -0.00007 0.00000 -0.01208 -0.01208 1.06975 D23 -3.07231 -0.00021 0.00000 -0.01525 -0.01525 -3.08755 D24 -0.94262 -0.00007 0.00000 -0.01184 -0.01184 -0.95446 D25 0.00199 -0.00007 0.00000 -0.00299 -0.00299 -0.00100 D26 -3.13864 -0.00006 0.00000 -0.00302 -0.00302 3.14153 D27 3.14130 0.00003 0.00000 0.00147 0.00147 -3.14042 D28 0.00067 0.00003 0.00000 0.00145 0.00145 0.00211 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14065 D31 3.14063 0.00000 0.00000 0.00002 0.00002 3.14065 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00199 0.00007 0.00000 0.00299 0.00299 0.00100 D34 -3.14130 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D35 3.13864 0.00006 0.00000 0.00301 0.00301 -3.14153 D36 -0.00067 -0.00003 0.00000 -0.00145 -0.00145 -0.00211 D37 0.08363 -0.00014 0.00000 -0.01373 -0.01373 0.06990 D38 2.07624 -0.00024 0.00000 -0.01514 -0.01515 2.06109 D39 -1.90709 -0.00024 0.00000 -0.01533 -0.01533 -1.92242 D40 -2.03719 0.00003 0.00000 -0.01041 -0.01040 -2.04760 D41 -0.04457 -0.00007 0.00000 -0.01182 -0.01182 -0.05640 D42 2.25527 -0.00007 0.00000 -0.01201 -0.01200 2.24327 D43 2.20580 0.00003 0.00000 -0.01014 -0.01014 2.19566 D44 -2.08477 -0.00007 0.00000 -0.01156 -0.01156 -2.09633 D45 0.21508 -0.00007 0.00000 -0.01174 -0.01174 0.20334 D46 -0.08363 0.00014 0.00000 0.01373 0.01373 -0.06990 D47 -2.07624 0.00024 0.00000 0.01514 0.01515 -2.06109 D48 1.90710 0.00024 0.00000 0.01533 0.01533 1.92242 D49 2.03719 -0.00003 0.00000 0.01041 0.01040 2.04759 D50 0.04457 0.00007 0.00000 0.01182 0.01182 0.05640 D51 -2.25527 0.00007 0.00000 0.01201 0.01201 -2.24327 D52 -2.20580 -0.00003 0.00000 0.01014 0.01014 -2.19566 D53 2.08477 0.00007 0.00000 0.01156 0.01156 2.09633 D54 -0.21508 0.00007 0.00000 0.01175 0.01174 -0.20334 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.044540 0.001800 NO RMS Displacement 0.010393 0.001200 NO Predicted change in Energy=-2.164281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772720 0.598528 0.008907 2 6 0 -0.772672 2.017814 0.009280 3 6 0 0.429868 2.717162 -0.065996 4 6 0 1.636092 2.006005 -0.143097 5 6 0 1.636046 0.610256 -0.143463 6 6 0 0.429774 -0.100861 -0.066735 7 6 0 -2.116334 -0.040844 0.097673 8 6 0 -2.116244 2.657229 0.098380 9 1 0 0.435214 3.805568 -0.067157 10 1 0 2.577780 2.550600 -0.202106 11 1 0 2.577698 0.065630 -0.202758 12 1 0 0.435046 -1.189266 -0.068467 13 1 0 -2.327960 -0.665837 -0.794800 14 1 0 -2.327827 3.282705 -0.793765 15 16 0 -3.265504 1.308189 0.260878 16 8 0 -4.167913 1.308515 -0.869733 17 8 0 -3.819908 1.307857 1.596682 18 1 0 -2.177144 3.368855 0.947825 19 1 0 -2.177283 -0.752911 0.946745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419287 0.000000 3 C 2.437302 1.393146 0.000000 4 C 2.794007 2.413609 1.402379 0.000000 5 C 2.413609 2.794007 2.428975 1.395749 0.000000 6 C 1.393146 2.437301 2.818023 2.428975 1.402379 7 C 1.490629 2.459942 3.757197 4.281153 3.816076 8 C 2.459942 1.490629 2.552116 3.816076 4.281152 9 H 3.427827 2.158911 1.088420 2.164787 3.414358 10 H 3.883422 3.399129 2.158656 1.089423 2.157600 11 H 3.399129 3.883422 3.415040 2.157599 1.089423 12 H 2.158910 3.427827 3.906432 3.414358 2.164787 13 H 2.159476 3.204286 4.425094 4.824642 4.214973 14 H 3.204286 2.159475 2.907639 4.214972 4.824641 15 S 2.604051 2.604051 3.968353 4.967474 4.967473 16 O 3.578188 3.578188 4.875435 5.890753 5.890753 17 O 3.508494 3.508494 4.776111 5.769071 5.769071 18 H 3.244794 2.163035 2.872116 4.193834 4.831273 19 H 2.163035 3.244794 4.456937 4.831273 4.193835 6 7 8 9 10 6 C 0.000000 7 C 2.552116 0.000000 8 C 3.757197 2.698073 0.000000 9 H 3.906432 4.618707 2.802860 0.000000 10 H 3.415040 5.370304 4.704841 2.486714 0.000000 11 H 2.158657 4.704841 5.370303 4.312280 2.484970 12 H 1.088420 2.802859 4.618706 4.994834 4.312281 13 H 2.907640 1.109915 3.447516 5.306417 5.896019 14 H 4.425093 3.447516 1.109915 2.904434 4.995100 15 S 3.968353 1.779639 1.779639 4.476586 5.991821 16 O 4.875435 2.639246 2.639246 5.297941 6.891508 17 O 4.776111 2.639732 2.639732 5.207013 6.760952 18 H 4.456936 3.514613 1.109810 2.836428 4.959959 19 H 2.872117 1.109810 3.514613 5.350969 5.902852 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.995101 2.904435 0.000000 14 H 5.896018 5.306416 3.948542 0.000000 15 S 5.991821 4.476586 2.426979 2.426979 0.000000 16 O 6.891508 5.297941 2.699835 2.699836 1.446590 17 O 6.760952 5.207013 3.441013 3.441013 1.446283 18 H 5.902852 5.350968 4.397526 1.750219 2.429562 19 H 4.959960 2.836428 1.750219 4.397526 2.429562 16 17 18 19 16 O 0.000000 17 O 2.490845 0.000000 18 H 3.392887 2.714296 0.000000 19 H 3.392887 2.714295 4.121766 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 0.698245 -0.709644 -0.029944 2 6 0 0.698245 0.709643 -0.029944 3 6 0 1.902876 1.409011 -0.005359 4 6 0 3.111347 0.697874 0.018085 5 6 0 3.111347 -0.697874 0.018085 6 6 0 1.902876 -1.409011 -0.005359 7 6 0 -0.648094 -1.349037 -0.052807 8 6 0 -0.648094 1.349036 -0.052807 9 1 0 1.908287 2.497417 -0.006360 10 1 0 4.054677 1.242485 0.037275 11 1 0 4.054678 -1.242485 0.037275 12 1 0 1.908287 -2.497417 -0.006360 13 1 0 -0.784926 -1.974271 -0.959598 14 1 0 -0.784925 1.974271 -0.959598 15 16 0 -1.806859 0.000000 0.014123 16 8 0 -2.612339 0.000000 -1.187470 17 8 0 -2.470194 0.000000 1.299316 18 1 0 -0.779278 2.060883 0.788467 19 1 0 -0.779279 -2.060883 0.788468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272409 0.6761647 0.6003200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9724044804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001011 0.000000 Ang= 0.12 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) = -0.101577219910 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9971 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 -0.000014951 0.000007039 0.000133484 2 6 -0.000015178 -0.000007087 0.000133506 3 6 -0.000018936 0.000007670 -0.000286146 4 6 0.000011420 0.000008543 0.000041080 5 6 0.000011519 -0.000008559 0.000041159 6 6 -0.000019021 -0.000007514 -0.000286180 7 6 0.000012573 0.000031204 0.000073709 8 6 0.000012669 -0.000031136 0.000073573 9 1 0.000005016 0.000003132 0.000096178 10 1 -0.000001176 -0.000000253 -0.000010940 11 1 -0.000001230 0.000000209 -0.000010951 12 1 0.000005065 -0.000003207 0.000096172 13 1 -0.000060167 -0.000175097 -0.000016385 14 1 -0.000060195 0.000175084 -0.000016278 15 16 0.000013756 -0.000000122 0.000202720 16 8 0.000126875 0.000000045 -0.000138012 17 8 -0.000127436 0.000000045 -0.000144143 18 1 0.000059678 -0.000174094 0.000008713 19 1 0.000059720 0.000174098 0.000008740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286180 RMS 0.000092429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123244 RMS 0.000046454 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.41D-05 DEPred=-2.16D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 5.0454D-01 2.0303D-01 Trust test= 1.57D+00 RLast= 6.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00212 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13486 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32134 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33104 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.51401795D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39782 -1.39782 Iteration 1 RMS(Cart)= 0.02412511 RMS(Int)= 0.00030943 Iteration 2 RMS(Cart)= 0.00038298 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00007 -0.00007 2.68200 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63268 R3 2.81688 -0.00002 -0.00001 -0.00016 -0.00015 2.81673 R4 2.63266 0.00001 -0.00004 0.00007 0.00002 2.63268 R5 2.81688 -0.00002 -0.00001 -0.00016 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00097 0.00080 2.09824 R14 3.36303 -0.00002 -0.00005 -0.00014 -0.00022 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00077 -0.00084 2.09640 R16 2.09744 0.00012 -0.00017 0.00097 0.00080 2.09824 R17 3.36303 -0.00002 -0.00005 -0.00014 -0.00022 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00077 -0.00084 2.09640 R19 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73366 R20 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73281 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00020 0.00020 2.01431 A3 2.17235 0.00000 -0.00009 -0.00020 -0.00018 2.17217 A4 2.09671 0.00000 -0.00003 0.00000 -0.00002 2.09670 A5 2.01412 0.00000 0.00015 0.00020 0.00020 2.01432 A6 2.17235 0.00000 -0.00009 -0.00020 -0.00018 2.17217 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10261 0.00000 -0.00001 -0.00003 -0.00004 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10261 0.00000 -0.00001 -0.00003 -0.00004 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94498 -0.00002 -0.00294 0.00075 -0.00212 1.94286 A20 1.83627 0.00001 0.00068 0.00043 0.00086 1.83713 A21 1.95009 0.00001 0.00266 -0.00100 0.00172 1.95181 A22 1.95786 0.00000 -0.00263 0.00051 -0.00206 1.95580 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96139 -0.00001 0.00230 -0.00073 0.00164 1.96303 A25 1.94498 -0.00002 -0.00294 0.00075 -0.00212 1.94286 A26 1.83627 0.00001 0.00068 0.00043 0.00086 1.83713 A27 1.95009 0.00001 0.00265 -0.00100 0.00172 1.95181 A28 1.95786 0.00000 -0.00263 0.00051 -0.00206 1.95580 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96140 -0.00001 0.00230 -0.00073 0.00164 1.96303 A31 1.72060 0.00000 0.00038 0.00046 0.00052 1.72112 A32 1.90849 -0.00003 -0.00151 -0.00060 -0.00203 1.90646 A33 1.90928 0.00003 0.00144 0.00038 0.00190 1.91118 A34 1.90849 -0.00003 -0.00151 -0.00060 -0.00203 1.90646 A35 1.90928 0.00003 0.00144 0.00038 0.00190 1.91118 A36 2.07458 0.00000 -0.00016 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13817 -0.00002 -0.00712 0.00077 -0.00635 3.13867 D3 3.13817 0.00002 0.00712 -0.00077 0.00635 -3.13867 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00100 0.00002 -0.00417 0.00362 -0.00055 -0.00155 D6 -3.14041 -0.00004 0.00209 -0.00509 -0.00301 3.13977 D7 -3.13884 -0.00001 -0.01197 0.00447 -0.00750 3.13685 D8 0.00494 -0.00006 -0.00571 -0.00425 -0.00996 -0.00502 D9 2.07544 0.00004 0.00942 0.01402 0.02341 2.09885 D10 -0.05045 0.00004 0.01385 0.01271 0.02656 -0.02389 D11 -2.18353 0.00004 0.00909 0.01390 0.02301 -2.16052 D12 -1.06975 0.00007 0.01688 0.01321 0.03007 -1.03968 D13 3.08755 0.00007 0.02131 0.01190 0.03321 3.12077 D14 0.95446 0.00007 0.01656 0.01309 0.02967 0.98413 D15 0.00100 -0.00002 0.00417 -0.00362 0.00055 0.00155 D16 3.14041 0.00004 -0.00209 0.00509 0.00301 -3.13977 D17 3.13884 0.00001 0.01197 -0.00446 0.00750 -3.13685 D18 -0.00494 0.00006 0.00572 0.00425 0.00996 0.00503 D19 -2.07544 -0.00004 -0.00942 -0.01401 -0.02341 -2.09885 D20 0.05045 -0.00004 -0.01384 -0.01271 -0.02656 0.02389 D21 2.18353 -0.00004 -0.00909 -0.01390 -0.02301 2.16052 D22 1.06975 -0.00007 -0.01689 -0.01321 -0.03007 1.03968 D23 -3.08755 -0.00007 -0.02131 -0.01190 -0.03321 -3.12077 D24 -0.95446 -0.00007 -0.01656 -0.01309 -0.02967 -0.98413 D25 -0.00100 0.00002 -0.00418 0.00363 -0.00055 -0.00155 D26 3.14153 0.00002 -0.00421 0.00363 -0.00059 3.14095 D27 -3.14042 -0.00004 0.00206 -0.00506 -0.00301 3.13976 D28 0.00211 -0.00004 0.00202 -0.00506 -0.00304 -0.00093 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14065 0.00000 -0.00003 0.00000 -0.00004 -3.14069 D31 3.14065 0.00000 0.00003 0.00000 0.00004 3.14068 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00100 -0.00002 0.00418 -0.00364 0.00055 0.00155 D34 3.14042 0.00004 -0.00206 0.00506 0.00300 -3.13976 D35 -3.14153 -0.00002 0.00421 -0.00363 0.00059 -3.14095 D36 -0.00211 0.00004 -0.00203 0.00507 0.00304 0.00093 D37 0.06990 -0.00006 -0.01919 -0.01761 -0.03680 0.03310 D38 2.06109 -0.00010 -0.02117 -0.01826 -0.03946 2.02163 D39 -1.92242 -0.00009 -0.02143 -0.01835 -0.03976 -1.96218 D40 -2.04760 -0.00005 -0.01454 -0.01909 -0.03361 -2.08120 D41 -0.05640 -0.00009 -0.01653 -0.01974 -0.03627 -0.09267 D42 2.24327 -0.00008 -0.01678 -0.01983 -0.03656 2.20670 D43 2.19566 -0.00005 -0.01418 -0.01898 -0.03317 2.16248 D44 -2.09633 -0.00009 -0.01616 -0.01963 -0.03584 -2.13217 D45 0.20334 -0.00008 -0.01641 -0.01972 -0.03613 0.16721 D46 -0.06990 0.00006 0.01919 0.01761 0.03680 -0.03310 D47 -2.06109 0.00010 0.02117 0.01826 0.03946 -2.02163 D48 1.92242 0.00009 0.02143 0.01835 0.03976 1.96218 D49 2.04759 0.00005 0.01454 0.01909 0.03361 2.08120 D50 0.05640 0.00009 0.01653 0.01974 0.03627 0.09267 D51 -2.24327 0.00008 0.01678 0.01983 0.03657 -2.20670 D52 -2.19566 0.00005 0.01418 0.01898 0.03317 -2.16248 D53 2.09633 0.00009 0.01616 0.01963 0.03584 2.13217 D54 -0.20334 0.00008 0.01642 0.01972 0.03613 -0.16720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.099271 0.001800 NO RMS Displacement 0.024121 0.001200 NO Predicted change in Energy=-3.615238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771595 0.598542 0.021943 2 6 0 -0.771548 2.017794 0.022316 3 6 0 0.430068 2.717132 -0.066740 4 6 0 1.635306 2.006021 -0.158331 5 6 0 1.635260 0.610248 -0.158697 6 6 0 0.429973 -0.100830 -0.067478 7 6 0 -2.114539 -0.041063 0.117567 8 6 0 -2.114449 2.657438 0.118274 9 1 0 0.435582 3.805545 -0.065143 10 1 0 2.576181 2.550641 -0.228682 11 1 0 2.576098 0.065601 -0.229334 12 1 0 0.435414 -1.189245 -0.066453 13 1 0 -2.318727 -0.684784 -0.763787 14 1 0 -2.318594 3.301634 -0.762743 15 16 0 -3.268184 1.308194 0.241328 16 8 0 -4.127643 1.308528 -0.922265 17 8 0 -3.872322 1.307870 1.555233 18 1 0 -2.180067 3.351542 0.981179 19 1 0 -2.180204 -0.735615 0.980108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419252 0.000000 3 C 2.437269 1.393157 0.000000 4 C 2.794042 2.413653 1.402379 0.000000 5 C 2.413653 2.794043 2.428972 1.395774 0.000000 6 C 1.393156 2.437269 2.817962 2.428972 1.402380 7 C 1.490550 2.459998 3.757211 4.281124 3.815956 8 C 2.459998 1.490549 2.551932 3.815956 4.281123 9 H 3.427788 2.158904 1.088428 2.164789 3.414368 10 H 3.883441 3.399149 2.158645 1.089406 2.157628 11 H 3.399149 3.883441 3.415040 2.157629 1.089406 12 H 2.158904 3.427788 3.906381 3.414368 2.164789 13 H 2.158220 3.211798 4.428858 4.820933 4.204432 14 H 3.211798 2.158220 2.895030 4.204432 4.820932 15 S 2.604744 2.604744 3.969519 4.968995 4.968995 16 O 3.557902 3.557902 4.846526 5.855056 5.855056 17 O 3.531094 3.531094 4.809092 5.810136 5.810136 18 H 3.237736 2.163846 2.883299 4.203092 4.834329 19 H 2.163847 3.237737 4.453187 4.834329 4.203093 6 7 8 9 10 6 C 0.000000 7 C 2.551932 0.000000 8 C 3.757211 2.698502 0.000000 9 H 3.906380 4.618755 2.802579 0.000000 10 H 3.415040 5.370259 4.704657 2.486704 0.000000 11 H 2.158645 4.704657 5.370259 4.312303 2.485041 12 H 1.088429 2.802579 4.618755 4.994790 4.312302 13 H 2.895030 1.110340 3.462688 5.313885 5.891896 14 H 4.428857 3.462688 1.110340 2.885490 4.980766 15 S 3.969518 1.779525 1.779525 4.477563 5.993429 16 O 4.846526 2.637278 2.637277 5.271886 6.853114 17 O 4.809092 2.641269 2.641269 5.236605 6.805147 18 H 4.453186 3.501412 1.109365 2.853512 4.972636 19 H 2.883299 1.109365 3.501413 5.343877 5.906256 11 12 13 14 15 11 H 0.000000 12 H 2.486703 0.000000 13 H 4.980766 2.885489 0.000000 14 H 5.891896 5.313885 3.986418 0.000000 15 S 5.993429 4.477563 2.425631 2.425631 0.000000 16 O 6.853113 5.271885 2.696402 2.696402 1.446589 17 O 6.805147 5.236605 3.429603 3.429603 1.446142 18 H 5.906256 5.343877 4.399552 1.750127 2.430360 19 H 4.972636 2.853512 1.750126 4.399553 2.430360 16 17 18 19 16 O 0.000000 17 O 2.490619 0.000000 18 H 3.404417 2.714748 0.000000 19 H 3.404418 2.714749 4.087157 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 0.698686 -0.709626 -0.009149 2 6 0 0.698685 0.709626 -0.009149 3 6 0 1.903556 1.408981 -0.000507 4 6 0 3.112260 0.697887 0.006274 5 6 0 3.112260 -0.697887 0.006274 6 6 0 1.903555 -1.408981 -0.000507 7 6 0 -0.647581 -1.349251 -0.022738 8 6 0 -0.647580 1.349251 -0.022739 9 1 0 1.908909 2.497395 0.001245 10 1 0 4.055734 1.242520 0.012424 11 1 0 4.055734 -1.242521 0.012423 12 1 0 1.908908 -2.497395 0.001244 13 1 0 -0.779508 -1.993209 -0.917594 14 1 0 -0.779508 1.993209 -0.917595 15 16 0 -1.807482 0.000000 0.006565 16 8 0 -2.569602 0.000000 -1.222984 17 8 0 -2.516331 0.000000 1.267066 18 1 0 -0.783070 2.043578 0.831803 19 1 0 -0.783071 -2.043579 0.831803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277541 0.6758371 0.6000045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569933949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002274 0.000000 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) = -0.101622238849 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9971 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 -0.000019501 0.000042636 0.000035636 2 6 -0.000018737 -0.000042700 0.000035398 3 6 0.000023418 0.000012364 0.000031437 4 6 -0.000004422 -0.000007330 0.000081893 5 6 -0.000004792 0.000006925 0.000082092 6 6 0.000024071 -0.000012472 0.000031241 7 6 -0.000026074 0.000005670 -0.000301105 8 6 -0.000026362 -0.000005475 -0.000300870 9 1 -0.000002966 -0.000000100 -0.000040805 10 1 0.000004465 0.000000637 -0.000018232 11 1 0.000004417 -0.000000486 -0.000018257 12 1 -0.000002956 0.000000291 -0.000040776 13 1 -0.000092355 -0.000217350 0.000084775 14 1 -0.000092357 0.000217369 0.000084829 15 16 0.000064164 0.000000060 0.000000194 16 8 -0.000106412 -0.000000004 -0.000085140 17 8 0.000068188 -0.000000005 0.000029872 18 1 0.000104081 -0.000170159 0.000153851 19 1 0.000104130 0.000170127 0.000153966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301105 RMS 0.000092875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167174 RMS 0.000065441 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5128D-01 Trust test= 1.25D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13494 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23264 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32142 0.32602 Eigenvalues --- 0.32617 0.32626 0.32992 0.33104 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45685 0.46113 0.46665 0.97560 Eigenvalues --- 0.97596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.11700981D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47594 -0.79871 0.32277 Iteration 1 RMS(Cart)= 0.01284933 RMS(Int)= 0.00008653 Iteration 2 RMS(Cart)= 0.00010463 RMS(Int)= 0.00002626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68200 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63268 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00007 0.00000 2.81673 R4 2.63268 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00007 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65007 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09824 0.00008 0.00042 -0.00003 0.00039 2.09863 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R16 2.09824 0.00008 0.00042 -0.00003 0.00039 2.09863 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R19 2.73366 0.00013 0.00003 0.00011 0.00013 2.73379 R20 2.73281 0.00000 -0.00010 0.00001 -0.00009 2.73272 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01431 0.00002 0.00006 0.00011 0.00011 2.01442 A3 2.17217 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00011 2.01442 A6 2.17217 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09763 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00001 0.00000 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09763 A19 1.94286 0.00014 -0.00033 0.00185 0.00155 1.94441 A20 1.83713 -0.00003 0.00025 -0.00007 0.00008 1.83721 A21 1.95181 -0.00012 0.00021 -0.00183 -0.00158 1.95023 A22 1.95580 0.00007 -0.00037 0.00119 0.00085 1.95665 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81659 A24 1.96303 -0.00005 0.00025 -0.00119 -0.00091 1.96212 A25 1.94286 0.00014 -0.00033 0.00185 0.00155 1.94441 A26 1.83713 -0.00003 0.00025 -0.00007 0.00008 1.83721 A27 1.95181 -0.00012 0.00021 -0.00183 -0.00158 1.95023 A28 1.95580 0.00007 -0.00037 0.00119 0.00085 1.95665 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81659 A30 1.96303 -0.00005 0.00025 -0.00119 -0.00091 1.96212 A31 1.72112 0.00003 0.00016 0.00026 0.00028 1.72140 A32 1.90646 0.00006 -0.00062 0.00091 0.00033 1.90679 A33 1.91118 -0.00009 0.00057 -0.00106 -0.00046 1.91072 A34 1.90646 0.00006 -0.00062 0.00091 0.00033 1.90679 A35 1.91118 -0.00009 0.00057 -0.00106 -0.00046 1.91072 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13867 0.00007 -0.00138 0.00203 0.00066 3.13933 D3 -3.13867 -0.00007 0.00138 -0.00203 -0.00066 -3.13933 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00155 0.00001 0.00070 -0.00208 -0.00138 -0.00293 D6 3.13977 0.00000 -0.00191 0.00239 0.00047 3.14024 D7 3.13685 0.00009 -0.00081 0.00014 -0.00066 3.13618 D8 -0.00502 0.00008 -0.00342 0.00461 0.00119 -0.00383 D9 2.09885 0.00012 0.00897 0.00791 0.01686 2.11571 D10 -0.02389 -0.00002 0.00944 0.00546 0.01491 -0.00898 D11 -2.16052 0.00013 0.00885 0.00802 0.01688 -2.14364 D12 -1.03968 0.00005 0.01041 0.00577 0.01617 -1.02351 D13 3.12077 -0.00009 0.01089 0.00333 0.01422 3.13499 D14 0.98413 0.00006 0.01030 0.00588 0.01619 1.00032 D15 0.00155 -0.00001 -0.00070 0.00208 0.00138 0.00293 D16 -3.13977 0.00000 0.00191 -0.00239 -0.00047 -3.14024 D17 -3.13685 -0.00009 0.00081 -0.00014 0.00066 -3.13618 D18 0.00503 -0.00008 0.00342 -0.00461 -0.00119 0.00383 D19 -2.09885 -0.00012 -0.00897 -0.00791 -0.01686 -2.11571 D20 0.02389 0.00002 -0.00944 -0.00547 -0.01491 0.00898 D21 2.16052 -0.00013 -0.00885 -0.00802 -0.01688 2.14364 D22 1.03968 -0.00005 -0.01041 -0.00577 -0.01617 1.02351 D23 -3.12077 0.00009 -0.01089 -0.00333 -0.01422 -3.13499 D24 -0.98413 -0.00006 -0.01030 -0.00588 -0.01619 -1.00033 D25 -0.00155 0.00001 0.00070 -0.00209 -0.00139 -0.00294 D26 3.14095 0.00000 0.00069 -0.00306 -0.00237 3.13858 D27 3.13976 0.00000 -0.00191 0.00237 0.00046 3.14023 D28 -0.00093 -0.00001 -0.00191 0.00140 -0.00052 -0.00145 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14069 -0.00002 -0.00001 -0.00098 -0.00099 3.14151 D31 3.14068 0.00002 0.00001 0.00098 0.00099 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00155 -0.00001 -0.00070 0.00209 0.00139 0.00294 D34 -3.13976 0.00000 0.00190 -0.00237 -0.00046 -3.14023 D35 -3.14095 0.00000 -0.00069 0.00306 0.00237 -3.13858 D36 0.00093 0.00001 0.00191 -0.00140 0.00052 0.00144 D37 0.03310 0.00003 -0.01308 -0.00757 -0.02065 0.01245 D38 2.02163 0.00013 -0.01389 -0.00616 -0.02006 2.00157 D39 -1.96218 0.00014 -0.01397 -0.00616 -0.02012 -1.98230 D40 -2.08120 -0.00016 -0.01264 -0.01045 -0.02308 -2.10428 D41 -0.09267 -0.00005 -0.01345 -0.00904 -0.02249 -0.11516 D42 2.20670 -0.00004 -0.01353 -0.00904 -0.02254 2.18416 D43 2.16248 -0.00017 -0.01252 -0.01054 -0.02307 2.13941 D44 -2.13217 -0.00006 -0.01333 -0.00913 -0.02248 -2.15465 D45 0.16721 -0.00005 -0.01341 -0.00913 -0.02254 0.14467 D46 -0.03310 -0.00003 0.01308 0.00757 0.02065 -0.01245 D47 -2.02163 -0.00013 0.01389 0.00616 0.02006 -2.00157 D48 1.96218 -0.00014 0.01397 0.00616 0.02012 1.98230 D49 2.08120 0.00016 0.01264 0.01045 0.02308 2.10428 D50 0.09267 0.00005 0.01345 0.00904 0.02249 0.11516 D51 -2.20670 0.00004 0.01353 0.00904 0.02254 -2.18416 D52 -2.16248 0.00017 0.01252 0.01054 0.02307 -2.13941 D53 2.13217 0.00006 0.01333 0.00913 0.02248 2.15465 D54 -0.16720 0.00005 0.01341 0.00913 0.02254 -0.14467 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050740 0.001800 NO RMS Displacement 0.012849 0.001200 NO Predicted change in Energy=-9.865751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771322 0.598548 0.025417 2 6 0 -0.771275 2.017786 0.025789 3 6 0 0.430066 2.717117 -0.067299 4 6 0 1.634833 2.006018 -0.164615 5 6 0 1.634787 0.610254 -0.164982 6 6 0 0.429971 -0.100815 -0.068038 7 6 0 -2.113805 -0.041203 0.126420 8 6 0 -2.113715 2.657573 0.127127 9 1 0 0.435561 3.805530 -0.066165 10 1 0 2.575291 2.550630 -0.240365 11 1 0 2.575207 0.065619 -0.241017 12 1 0 0.435393 -1.189229 -0.067475 13 1 0 -2.315953 -0.698998 -0.745219 14 1 0 -2.315819 3.315838 -0.744167 15 16 0 -3.269282 1.308197 0.229321 16 8 0 -4.108396 1.308534 -0.949115 17 8 0 -3.896131 1.307876 1.532487 18 1 0 -2.179634 3.338136 1.000628 19 1 0 -2.179770 -0.722220 0.999564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419238 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413659 1.402354 0.000000 5 C 2.413659 2.794042 2.428943 1.395764 0.000000 6 C 1.393178 2.437266 2.817932 2.428943 1.402355 7 C 1.490552 2.460071 3.757277 4.281134 3.815921 8 C 2.460071 1.490551 2.551894 3.815921 4.281134 9 H 3.427782 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399156 2.158625 1.089403 2.157611 11 H 3.399155 3.883437 3.415004 2.157612 1.089403 12 H 2.158920 3.427782 3.906350 3.414337 2.164762 13 H 2.159488 3.218913 4.435091 4.823165 4.202281 14 H 3.218912 2.159488 2.890761 4.202281 4.823165 15 S 2.604800 2.604800 3.969661 4.969153 4.969153 16 O 3.548219 3.548219 4.833150 5.838374 5.838374 17 O 3.541022 3.541022 4.822992 5.827446 5.827446 18 H 3.231056 2.162663 2.887329 4.205056 4.832162 19 H 2.162664 3.231057 4.447300 4.832162 4.205056 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757277 2.698776 0.000000 9 H 3.906349 4.618843 2.802494 0.000000 10 H 3.415004 5.370265 4.704600 2.486677 0.000000 11 H 2.158625 4.704600 5.370265 4.312261 2.485011 12 H 1.088428 2.802494 4.618843 4.994759 4.312261 13 H 2.890760 1.110547 3.473968 5.321909 5.893998 14 H 4.435091 3.473968 1.110546 2.875687 4.976174 15 S 3.969661 1.779492 1.779493 4.477705 5.993602 16 O 4.833150 2.637605 2.637605 5.259481 6.834969 17 O 4.822992 2.640781 2.640781 5.249525 6.823983 18 H 4.447299 3.491204 1.109286 2.862822 4.976901 19 H 2.887329 1.109286 3.491204 5.336314 5.904199 11 12 13 14 15 11 H 0.000000 12 H 2.486677 0.000000 13 H 4.976174 2.875686 0.000000 14 H 5.893999 5.321909 4.014836 0.000000 15 S 5.993602 4.477705 2.426395 2.426395 0.000000 16 O 6.834968 5.259480 2.699002 2.699001 1.446660 17 O 6.823983 5.249525 3.422346 3.422346 1.446092 18 H 5.904199 5.336314 4.400570 1.750244 2.429589 19 H 4.976901 2.862822 1.750244 4.400570 2.429589 16 17 18 19 16 O 0.000000 17 O 2.490664 0.000000 18 H 3.411877 2.711308 0.000000 19 H 3.411878 2.711308 4.060356 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 0.698727 -0.709619 -0.001259 2 6 0 0.698726 0.709619 -0.001258 3 6 0 1.903655 1.408966 0.001645 4 6 0 3.112356 0.697882 0.000980 5 6 0 3.112356 -0.697882 0.000979 6 6 0 1.903655 -1.408966 0.001645 7 6 0 -0.647527 -1.349388 -0.007552 8 6 0 -0.647527 1.349388 -0.007553 9 1 0 1.909029 2.497379 0.002927 10 1 0 4.055852 1.242505 0.000386 11 1 0 4.055851 -1.242506 0.000385 12 1 0 1.909029 -2.497380 0.002927 13 1 0 -0.779456 -2.007418 -0.892371 14 1 0 -0.779456 2.007418 -0.892371 15 16 0 -1.807547 0.000000 0.002445 16 8 0 -2.549934 0.000000 -1.239202 17 8 0 -2.536403 0.000000 1.251425 18 1 0 -0.782959 2.030178 0.857721 19 1 0 -0.782959 -2.030178 0.857721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277355 0.6758064 0.5999646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9541840621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000997 0.000000 Ang= 0.11 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) = -0.101637492540 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 -0.000018096 0.000040612 0.000090544 2 6 -0.000017480 -0.000040775 0.000090408 3 6 -0.000005009 0.000015615 -0.000115948 4 6 0.000005462 0.000005217 0.000068789 5 6 0.000005083 -0.000005551 0.000068972 6 6 -0.000004492 -0.000015525 -0.000116094 7 6 -0.000029736 -0.000021044 -0.000410180 8 6 -0.000030070 0.000021237 -0.000409962 9 1 -0.000002170 0.000000871 -0.000002164 10 1 0.000010750 0.000002588 0.000027337 11 1 0.000010741 -0.000002502 0.000027307 12 1 -0.000002185 -0.000000740 -0.000002143 13 1 -0.000019888 -0.000052095 0.000172056 14 1 -0.000019893 0.000052072 0.000172025 15 16 0.000036607 0.000000147 -0.000250768 16 8 -0.000059042 -0.000000025 0.000042416 17 8 0.000038064 -0.000000031 0.000159956 18 1 0.000050665 -0.000040776 0.000193692 19 1 0.000050687 0.000040703 0.000193756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410180 RMS 0.000106260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127647 RMS 0.000056774 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-05 DEPred=-9.87D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2488D-01 Trust test= 1.55D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05874 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32144 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97518 Eigenvalues --- 0.97794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.41622054D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77593 -0.68705 -0.69049 0.60162 Iteration 1 RMS(Cart)= 0.00754644 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00004070 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00006 2.68192 R2 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R3 2.81673 -0.00001 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09863 -0.00010 0.00045 -0.00101 -0.00056 2.09807 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09625 0.00012 -0.00016 0.00084 0.00068 2.09693 R16 2.09863 -0.00010 0.00045 -0.00101 -0.00056 2.09807 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09625 0.00012 -0.00016 0.00084 0.00068 2.09693 R19 2.73379 0.00000 0.00016 -0.00016 0.00000 2.73379 R20 2.73272 0.00013 -0.00006 0.00024 0.00018 2.73290 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00010 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00010 2.01452 A6 2.17208 -0.00002 -0.00005 -0.00004 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08394 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09763 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00001 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09763 0.00000 0.00000 0.00001 0.00002 2.09765 A19 1.94441 0.00010 0.00228 0.00020 0.00246 1.94687 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00014 1.83708 A21 1.95023 -0.00009 -0.00222 -0.00023 -0.00246 1.94777 A22 1.95665 0.00005 0.00161 0.00029 0.00188 1.95853 A23 1.81659 0.00000 0.00006 0.00004 0.00010 1.81670 A24 1.96212 -0.00004 -0.00155 -0.00026 -0.00183 1.96029 A25 1.94441 0.00010 0.00228 0.00020 0.00246 1.94687 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00014 1.83708 A27 1.95023 -0.00009 -0.00222 -0.00023 -0.00246 1.94777 A28 1.95665 0.00005 0.00161 0.00029 0.00188 1.95853 A29 1.81659 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96212 -0.00004 -0.00155 -0.00026 -0.00183 1.96029 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.90679 0.00006 0.00072 0.00062 0.00133 1.90812 A33 1.91072 -0.00008 -0.00081 -0.00065 -0.00148 1.90924 A34 1.90679 0.00006 0.00072 0.00062 0.00133 1.90812 A35 1.91072 -0.00008 -0.00081 -0.00065 -0.00148 1.90924 A36 2.07447 0.00002 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13933 0.00005 0.00301 -0.00078 0.00223 3.14155 D3 -3.13933 -0.00005 -0.00301 0.00078 -0.00223 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00293 0.00005 0.00067 0.00145 0.00212 -0.00080 D6 3.14024 -0.00001 -0.00080 0.00101 0.00021 3.14045 D7 3.13618 0.00011 0.00397 0.00060 0.00456 3.14075 D8 -0.00383 0.00004 0.00250 0.00015 0.00265 -0.00118 D9 2.11571 0.00009 0.01111 0.00172 0.01283 2.12854 D10 -0.00898 -0.00002 0.00797 0.00128 0.00924 0.00026 D11 -2.14364 0.00010 0.01123 0.00174 0.01297 -2.13068 D12 -1.02351 0.00003 0.00795 0.00254 0.01050 -1.01301 D13 3.13499 -0.00007 0.00481 0.00210 0.00691 -3.14129 D14 1.00032 0.00004 0.00808 0.00256 0.01063 1.01095 D15 0.00293 -0.00005 -0.00067 -0.00145 -0.00212 0.00080 D16 -3.14024 0.00001 0.00080 -0.00101 -0.00021 -3.14045 D17 -3.13618 -0.00011 -0.00397 -0.00060 -0.00456 -3.14075 D18 0.00383 -0.00004 -0.00250 -0.00015 -0.00265 0.00118 D19 -2.11571 -0.00009 -0.01111 -0.00172 -0.01283 -2.12854 D20 0.00898 0.00002 -0.00797 -0.00128 -0.00924 -0.00026 D21 2.14364 -0.00010 -0.01123 -0.00174 -0.01297 2.13068 D22 1.02351 -0.00003 -0.00795 -0.00254 -0.01050 1.01301 D23 -3.13499 0.00007 -0.00481 -0.00210 -0.00691 3.14129 D24 -1.00033 -0.00004 -0.00807 -0.00256 -0.01063 -1.01096 D25 -0.00294 0.00005 0.00067 0.00146 0.00213 -0.00081 D26 3.13858 0.00006 -0.00008 0.00219 0.00211 3.14069 D27 3.14023 -0.00001 -0.00079 0.00101 0.00022 3.14045 D28 -0.00145 -0.00001 -0.00154 0.00174 0.00020 -0.00124 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00076 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00294 -0.00005 -0.00068 -0.00146 -0.00213 0.00081 D34 -3.14023 0.00001 0.00079 -0.00101 -0.00022 -3.14045 D35 -3.13858 -0.00006 0.00008 -0.00219 -0.00211 -3.14069 D36 0.00144 0.00001 0.00154 -0.00174 -0.00020 0.00124 D37 0.01245 0.00002 -0.01104 -0.00177 -0.01281 -0.00036 D38 2.00157 0.00012 -0.00996 -0.00087 -0.01082 1.99074 D39 -1.98230 0.00013 -0.00992 -0.00084 -0.01077 -1.99307 D40 -2.10428 -0.00011 -0.01463 -0.00215 -0.01679 -2.12107 D41 -0.11516 -0.00001 -0.01356 -0.00125 -0.01481 -0.12997 D42 2.18416 -0.00001 -0.01352 -0.00122 -0.01475 2.16941 D43 2.13941 -0.00012 -0.01475 -0.00221 -0.01696 2.12246 D44 -2.15465 -0.00002 -0.01367 -0.00131 -0.01498 -2.16963 D45 0.14467 -0.00002 -0.01363 -0.00129 -0.01492 0.12975 D46 -0.01245 -0.00002 0.01104 0.00177 0.01281 0.00036 D47 -2.00157 -0.00012 0.00996 0.00087 0.01082 -1.99074 D48 1.98230 -0.00013 0.00992 0.00084 0.01077 1.99307 D49 2.10428 0.00011 0.01463 0.00215 0.01679 2.12107 D50 0.11516 0.00001 0.01356 0.00125 0.01481 0.12997 D51 -2.18416 0.00001 0.01352 0.00122 0.01475 -2.16941 D52 -2.13941 0.00012 0.01475 0.00221 0.01696 -2.12246 D53 2.15465 0.00002 0.01367 0.00131 0.01498 2.16963 D54 -0.14467 0.00002 0.01363 0.00129 0.01492 -0.12975 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.026357 0.001800 NO RMS Displacement 0.007546 0.001200 NO Predicted change in Energy=-4.568766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771477 0.598563 0.024182 2 6 0 -0.771429 2.017772 0.024554 3 6 0 0.429785 2.717117 -0.070407 4 6 0 1.634609 2.006027 -0.167014 5 6 0 1.634562 0.610247 -0.167380 6 6 0 0.429690 -0.100814 -0.071146 7 6 0 -2.113503 -0.041316 0.130261 8 6 0 -2.113413 2.657685 0.130968 9 1 0 0.435240 3.805530 -0.069476 10 1 0 2.575129 2.550631 -0.242232 11 1 0 2.575045 0.065619 -0.242883 12 1 0 0.435073 -1.189227 -0.070785 13 1 0 -2.315898 -0.709769 -0.732794 14 1 0 -2.315763 3.326603 -0.731736 15 16 0 -3.269812 1.308199 0.221715 16 8 0 -4.099947 1.308537 -0.963063 17 8 0 -3.906421 1.307880 1.520250 18 1 0 -2.177663 3.327688 1.013170 19 1 0 -2.177799 -0.711778 1.012111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428949 1.395780 0.000000 6 C 1.393204 2.437263 2.817931 2.428949 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414351 2.164766 13 H 2.161014 3.224661 4.440842 4.827230 4.203364 14 H 3.224661 2.161014 2.889093 4.203364 4.827231 15 S 2.604666 2.604666 3.969560 4.969046 4.969046 16 O 3.543647 3.543647 4.826945 5.831408 5.831408 17 O 3.545310 3.545310 4.828956 5.834147 5.834147 18 H 3.225459 2.161189 2.888896 4.203932 4.828172 19 H 2.161189 3.225459 4.441695 4.828172 4.203932 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370308 4.704589 2.486713 0.000000 11 H 2.158644 4.704589 5.370308 4.312281 2.485012 12 H 1.088427 2.802385 4.618897 4.994757 4.312281 13 H 2.889093 1.110251 3.482360 5.328853 5.898559 14 H 4.440842 3.482359 1.110251 2.869839 4.976200 15 S 3.969560 1.779496 1.779496 4.477596 5.993515 16 O 4.826945 2.638829 2.638829 5.253703 6.827813 17 O 4.828956 2.639498 2.639499 5.255046 6.830904 18 H 4.441695 3.483365 1.109645 2.868400 4.976835 19 H 2.888896 1.109645 3.483365 5.329529 5.899746 11 12 13 14 15 11 H 0.000000 12 H 2.486712 0.000000 13 H 4.976200 2.869839 0.000000 14 H 5.898559 5.328853 4.036372 0.000000 15 S 5.993515 4.477596 2.427599 2.427599 0.000000 16 O 6.827813 5.253703 2.703593 2.703593 1.446659 17 O 6.830904 5.255046 3.417145 3.417145 1.446189 18 H 5.899746 5.329528 4.400972 1.750363 2.428482 19 H 4.976835 2.868400 1.750363 4.400972 2.428482 16 17 18 19 16 O 0.000000 17 O 2.490842 0.000000 18 H 3.417256 2.706539 0.000000 19 H 3.417256 2.706540 4.039466 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 0.698652 -0.709605 0.000600 2 6 0 0.698652 0.709605 0.000600 3 6 0 1.903605 1.408965 0.000560 4 6 0 3.112304 0.697890 -0.000463 5 6 0 3.112304 -0.697890 -0.000463 6 6 0 1.903605 -1.408965 0.000560 7 6 0 -0.647552 -1.349500 0.000592 8 6 0 -0.647552 1.349500 0.000592 9 1 0 1.908956 2.497379 0.001631 10 1 0 4.055820 1.242506 -0.001356 11 1 0 4.055820 -1.242506 -0.001356 12 1 0 1.908956 -2.497379 0.001631 13 1 0 -0.781187 -2.018186 -0.875569 14 1 0 -0.781187 2.018186 -0.875569 15 16 0 -1.807489 0.000000 0.000139 16 8 0 -2.541521 0.000000 -1.246464 17 8 0 -2.544603 0.000000 1.244377 18 1 0 -0.781241 2.019733 0.874793 19 1 0 -0.781241 -2.019733 0.874793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275511 0.6758379 0.5999868 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540890713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000402 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644651939 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9971 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 0.000000794 0.000014699 0.000029537 2 6 0.000000952 -0.000014742 0.000029499 3 6 0.000006148 0.000003290 0.000014899 4 6 -0.000002046 0.000003799 -0.000005468 5 6 -0.000002159 -0.000003856 -0.000005429 6 6 0.000006299 -0.000003246 0.000014870 7 6 -0.000016170 -0.000013154 -0.000219962 8 6 -0.000016277 0.000013227 -0.000219912 9 1 -0.000003630 0.000000617 -0.000030844 10 1 0.000002465 -0.000000385 0.000013246 11 1 0.000002482 0.000000379 0.000013236 12 1 -0.000003636 -0.000000603 -0.000030844 13 1 0.000029576 0.000038306 0.000098511 14 1 0.000029574 -0.000038334 0.000098474 15 16 -0.000017838 0.000000133 -0.000294817 16 8 0.000058554 -0.000000043 0.000133224 17 8 -0.000048458 -0.000000052 0.000175593 18 1 -0.000013314 0.000027588 0.000093097 19 1 -0.000013314 -0.000027622 0.000093090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294817 RMS 0.000071035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178996 RMS 0.000031201 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.16D-06 DEPred=-4.57D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 8.4853D-01 2.1674D-01 Trust test= 1.57D+00 RLast= 7.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04012 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97481 Eigenvalues --- 0.98191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.16194296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48300 -0.71740 0.09017 0.42604 -0.28180 Iteration 1 RMS(Cart)= 0.00078369 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09807 -0.00011 -0.00051 -0.00004 -0.00055 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R16 2.09807 -0.00011 -0.00051 -0.00004 -0.00055 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R19 2.73379 -0.00014 -0.00006 -0.00017 -0.00022 2.73357 R20 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00002 -0.00002 2.17197 A7 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94687 0.00001 0.00054 -0.00002 0.00051 1.94739 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A22 1.95853 0.00002 0.00048 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A25 1.94687 0.00001 0.00054 -0.00002 0.00051 1.94739 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00053 0.00002 -0.00052 1.94725 A28 1.95853 0.00002 0.00048 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90812 0.00001 0.00055 -0.00010 0.00045 1.90856 A33 1.90924 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A34 1.90812 0.00001 0.00055 -0.00010 0.00045 1.90856 A35 1.90924 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00031 0.00010 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00031 -0.00010 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D6 3.14045 0.00001 0.00084 0.00027 0.00112 3.14157 D7 3.14075 0.00002 0.00103 -0.00014 0.00089 -3.14155 D8 -0.00118 0.00002 0.00128 -0.00006 0.00122 0.00004 D9 2.12854 0.00003 0.00077 0.00020 0.00097 2.12951 D10 0.00026 -0.00001 -0.00007 -0.00017 -0.00023 0.00003 D11 -2.13068 0.00003 0.00082 0.00020 0.00102 -2.12966 D12 -1.01301 0.00002 0.00035 0.00052 0.00087 -1.01214 D13 -3.14129 -0.00002 -0.00049 0.00016 -0.00033 3.14156 D14 1.01095 0.00002 0.00040 0.00052 0.00092 1.01187 D15 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D16 -3.14045 -0.00001 -0.00085 -0.00027 -0.00112 -3.14157 D17 -3.14075 -0.00002 -0.00103 0.00014 -0.00089 3.14155 D18 0.00118 -0.00002 -0.00128 0.00006 -0.00122 -0.00004 D19 -2.12854 -0.00003 -0.00077 -0.00020 -0.00097 -2.12951 D20 -0.00026 0.00001 0.00007 0.00017 0.00023 -0.00003 D21 2.13068 -0.00003 -0.00082 -0.00020 -0.00102 2.12966 D22 1.01301 -0.00002 -0.00035 -0.00052 -0.00087 1.01214 D23 3.14129 0.00002 0.00049 -0.00016 0.00033 -3.14156 D24 -1.01096 -0.00002 -0.00040 -0.00052 -0.00092 -1.01187 D25 -0.00081 0.00001 0.00059 0.00019 0.00079 -0.00002 D26 3.14069 0.00001 0.00081 0.00000 0.00081 3.14149 D27 3.14045 0.00001 0.00085 0.00027 0.00112 3.14157 D28 -0.00124 0.00001 0.00106 0.00008 0.00114 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00081 -0.00001 -0.00059 -0.00020 -0.00079 0.00002 D34 -3.14045 -0.00001 -0.00085 -0.00027 -0.00112 -3.14157 D35 -3.14069 -0.00001 -0.00081 0.00000 -0.00081 -3.14149 D36 0.00124 -0.00001 -0.00107 -0.00008 -0.00114 0.00010 D37 -0.00036 0.00001 0.00009 0.00023 0.00033 -0.00003 D38 1.99074 0.00003 0.00090 0.00006 0.00096 1.99170 D39 -1.99307 0.00003 0.00093 0.00008 0.00101 -1.99206 D40 -2.12107 -0.00002 -0.00079 0.00006 -0.00073 -2.12180 D41 -0.12997 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D42 2.16941 0.00001 0.00005 -0.00009 -0.00004 2.16936 D43 2.12246 -0.00002 -0.00086 0.00009 -0.00076 2.12169 D44 -2.16963 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D45 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D46 0.00036 -0.00001 -0.00009 -0.00023 -0.00033 0.00003 D47 -1.99074 -0.00003 -0.00090 -0.00006 -0.00096 -1.99170 D48 1.99307 -0.00003 -0.00093 -0.00008 -0.00101 1.99206 D49 2.12107 0.00002 0.00078 -0.00006 0.00073 2.12180 D50 0.12997 0.00000 -0.00002 0.00011 0.00009 0.13006 D51 -2.16941 -0.00001 -0.00005 0.00009 0.00004 -2.16936 D52 -2.12246 0.00002 0.00086 -0.00009 0.00076 -2.12169 D53 2.16963 0.00000 0.00005 0.00008 0.00013 2.16975 D54 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-3.284377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771526 0.598573 0.023570 2 6 0 -0.771479 2.017761 0.023942 3 6 0 0.429749 2.717119 -0.070894 4 6 0 1.634657 2.006030 -0.166420 5 6 0 1.634610 0.610243 -0.166786 6 6 0 0.429654 -0.100815 -0.071632 7 6 0 -2.113554 -0.041320 0.129636 8 6 0 -2.113464 2.657689 0.130344 9 1 0 0.435104 3.805534 -0.071007 10 1 0 2.575255 2.550625 -0.240775 11 1 0 2.575171 0.065624 -0.241426 12 1 0 0.434937 -1.189230 -0.072317 13 1 0 -2.315985 -0.710495 -0.732476 14 1 0 -2.315849 3.327329 -0.731417 15 16 0 -3.269850 1.308199 0.221483 16 8 0 -4.101203 1.308537 -0.962297 17 8 0 -3.905045 1.307880 1.520881 18 1 0 -2.177520 3.326918 1.013472 19 1 0 -2.177655 -0.711008 1.012413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281166 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281166 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415018 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161161 3.225065 4.441315 4.827784 4.203755 14 H 3.225066 2.161161 2.889110 4.203755 4.827784 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544394 3.544394 4.827859 5.832667 5.832667 17 O 3.544572 3.544572 4.828057 5.832898 5.832898 18 H 3.224995 2.161021 2.888867 4.203521 4.827595 19 H 2.161021 3.224994 4.441189 4.827594 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551854 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802372 0.000000 10 H 3.415018 5.370318 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370318 4.312291 2.485001 12 H 1.088428 2.802372 4.618896 4.994764 4.312291 13 H 2.889110 1.109959 3.482834 5.329216 5.899228 14 H 4.441315 3.482834 1.109959 2.869245 4.976635 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827859 2.639163 2.639163 5.254281 6.829236 17 O 4.828057 2.639193 2.639193 5.254453 6.829504 18 H 4.441189 3.482856 1.109903 2.868967 4.976407 19 H 2.888867 1.109903 3.482857 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976635 2.869245 0.000000 14 H 5.899228 5.329216 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427966 0.000000 16 O 6.829236 5.254281 2.704868 2.704868 1.446542 17 O 6.829504 5.254453 3.417099 3.417099 1.446342 18 H 5.899058 5.329114 4.400933 1.750363 2.428098 19 H 4.976407 2.868967 1.750363 4.400933 2.428098 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705240 0.000000 19 H 3.417320 2.705240 4.037927 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242501 -0.000084 11 1 0 4.055833 -1.242501 -0.000084 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781349 -2.018912 -0.875153 14 1 0 -0.781350 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542907 0.000000 -1.245587 17 8 0 -2.543203 0.000000 1.245326 18 1 0 -0.781066 2.018963 0.875210 19 1 0 -0.781066 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275180 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535689607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645178621 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 -0.000001198 -0.000000147 -0.000001943 2 6 -0.000001224 0.000000152 -0.000001934 3 6 0.000004791 -0.000000017 0.000000150 4 6 -0.000003715 0.000004615 -0.000005044 5 6 -0.000003684 -0.000004578 -0.000005063 6 6 0.000004746 0.000000014 0.000000159 7 6 -0.000000484 0.000001540 -0.000010240 8 6 -0.000000480 -0.000001559 -0.000010244 9 1 -0.000000356 -0.000000398 -0.000000823 10 1 -0.000000289 -0.000000528 0.000003398 11 1 -0.000000281 0.000000522 0.000003401 12 1 -0.000000363 0.000000385 -0.000000822 13 1 0.000009000 0.000005628 0.000007129 14 1 0.000009007 -0.000005633 0.000007129 15 16 -0.000007419 0.000000042 -0.000148160 16 8 0.000040246 -0.000000019 0.000071913 17 8 -0.000031865 -0.000000015 0.000071290 18 1 -0.000008212 0.000006279 0.000009854 19 1 -0.000008220 -0.000006283 0.000009852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148160 RMS 0.000025148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081980 RMS 0.000011207 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-3.28D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30562 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33082 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46655 0.92323 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.66009574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18747 -0.20154 -0.00447 0.03180 -0.01326 Iteration 1 RMS(Cart)= 0.00008395 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A33 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A34 1.90856 0.00000 0.00003 0.00005 0.00008 1.90864 A35 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A36 2.07466 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00014 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D7 -3.14155 0.00000 0.00002 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00003 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00012 -0.00002 0.00009 1.01196 D15 0.00002 0.00000 -0.00014 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00003 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00012 0.00002 -0.00009 -1.01196 D25 -0.00002 0.00000 0.00014 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00014 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D38 1.99170 0.00000 0.00018 -0.00001 0.00017 1.99187 D39 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D42 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D45 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D46 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D47 -1.99170 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D48 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D51 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D54 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.453688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4123 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.538 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4123 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.577 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2586 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.577 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2586 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3526 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3641 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3526 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3641 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.998 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9759 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9913 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.998 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9759 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0057 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0057 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1162 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1366 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4519 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2953 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.3177 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4294 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1162 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1366 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4519 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2953 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.3177 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771526 0.598573 0.023570 2 6 0 -0.771479 2.017761 0.023942 3 6 0 0.429749 2.717119 -0.070894 4 6 0 1.634657 2.006030 -0.166420 5 6 0 1.634610 0.610243 -0.166786 6 6 0 0.429654 -0.100815 -0.071632 7 6 0 -2.113554 -0.041320 0.129636 8 6 0 -2.113464 2.657689 0.130344 9 1 0 0.435104 3.805534 -0.071007 10 1 0 2.575255 2.550625 -0.240775 11 1 0 2.575171 0.065624 -0.241426 12 1 0 0.434937 -1.189230 -0.072317 13 1 0 -2.315985 -0.710495 -0.732476 14 1 0 -2.315849 3.327329 -0.731417 15 16 0 -3.269850 1.308199 0.221483 16 8 0 -4.101203 1.308537 -0.962297 17 8 0 -3.905045 1.307880 1.520881 18 1 0 -2.177520 3.326918 1.013472 19 1 0 -2.177655 -0.711008 1.012413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281166 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281166 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415018 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161161 3.225065 4.441315 4.827784 4.203755 14 H 3.225066 2.161161 2.889110 4.203755 4.827784 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544394 3.544394 4.827859 5.832667 5.832667 17 O 3.544572 3.544572 4.828057 5.832898 5.832898 18 H 3.224995 2.161021 2.888867 4.203521 4.827595 19 H 2.161021 3.224994 4.441189 4.827594 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551854 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802372 0.000000 10 H 3.415018 5.370318 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370318 4.312291 2.485001 12 H 1.088428 2.802372 4.618896 4.994764 4.312291 13 H 2.889110 1.109959 3.482834 5.329216 5.899228 14 H 4.441315 3.482834 1.109959 2.869245 4.976635 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827859 2.639163 2.639163 5.254281 6.829236 17 O 4.828057 2.639193 2.639193 5.254453 6.829504 18 H 4.441189 3.482856 1.109903 2.868967 4.976407 19 H 2.888867 1.109903 3.482857 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976635 2.869245 0.000000 14 H 5.899228 5.329216 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427966 0.000000 16 O 6.829236 5.254281 2.704868 2.704868 1.446542 17 O 6.829504 5.254453 3.417099 3.417099 1.446342 18 H 5.899058 5.329114 4.400933 1.750363 2.428098 19 H 4.976407 2.868967 1.750363 4.400933 2.428098 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705240 0.000000 19 H 3.417320 2.705240 4.037927 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242501 -0.000084 11 1 0 4.055833 -1.242501 -0.000084 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781349 -2.018912 -0.875153 14 1 0 -0.781350 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542907 0.000000 -1.245587 17 8 0 -2.543203 0.000000 1.245326 18 1 0 -0.781066 2.018963 0.875210 19 1 0 -0.781066 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275180 0.6758337 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924260 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924260 17 O -0.924114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535689607D+02 E-N=-6.097491507289D+02 KE=-3.445632940534D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.771526281,0.5985732861,0.0235704524|C,-0.77147 87465,2.0177612395,0.0239424899|C,0.4297485484,2.7171188627,-0.0708935 735|C,1.6346572141,2.0060296028,-0.1664199987|C,1.634610439,0.61024342 ,-0.1667859165|C,0.4296541513,-0.100815038,-0.071632335|C,-2.113554036 2,-0.0413204423,0.129636296|C,-2.113463668,2.6576891763,0.130343841|H, 0.4351041101,3.8055335304,-0.0710071492|H,2.575254507,2.5506250817,-0. 2407748807|H,2.575171219,0.0656239771,-0.2414264279|H,0.4349367947,-1. 1892298291,-0.0723166044|H,-2.3159845532,-0.7104947116,-0.7324757895|H ,-2.3158494432,3.327328877,-0.7314172829|S,-3.2698498205,1.3081990743, 0.2214832155|O,-4.101203111,1.3085372544,-0.9622965505|O,-3.9050448226 ,1.3078796876,1.5208806444|H,-2.177519987,3.3269184045,1.0134715611|H, -2.1776551044,-0.7110083433,1.0124130084||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.1016452|RMSD=4.197e-009|RMSF=2.515e-005|Dipole=2.1894209, -0.0000282,-0.1723941|PG=C01 [X(C8H8O2S1)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:21:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.771526281,0.5985732861,0.0235704524 C,0,-0.7714787465,2.0177612395,0.0239424899 C,0,0.4297485484,2.7171188627,-0.0708935735 C,0,1.6346572141,2.0060296028,-0.1664199987 C,0,1.634610439,0.61024342,-0.1667859165 C,0,0.4296541513,-0.100815038,-0.071632335 C,0,-2.1135540362,-0.0413204423,0.129636296 C,0,-2.113463668,2.6576891763,0.130343841 H,0,0.4351041101,3.8055335304,-0.0710071492 H,0,2.575254507,2.5506250817,-0.2407748807 H,0,2.575171219,0.0656239771,-0.2414264279 H,0,0.4349367947,-1.1892298291,-0.0723166044 H,0,-2.3159845532,-0.7104947116,-0.7324757895 H,0,-2.3158494432,3.327328877,-0.7314172829 S,0,-3.2698498205,1.3081990743,0.2214832155 O,0,-4.101203111,1.3085372544,-0.9622965505 O,0,-3.9050448226,1.3078796876,1.5208806444 H,0,-2.177519987,3.3269184045,1.0134715611 H,0,-2.1776551044,-0.7110083433,1.0124130084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4123 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.538 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4123 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.577 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2586 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2717 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.577 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2586 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3526 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3641 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3526 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3641 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0207 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9913 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.998 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9759 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0207 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9913 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.998 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9759 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9943 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9943 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1162 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1366 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4519 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.2953 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.3177 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.4294 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1162 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1366 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4519 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2953 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.3177 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771526 0.598573 0.023570 2 6 0 -0.771479 2.017761 0.023942 3 6 0 0.429749 2.717119 -0.070894 4 6 0 1.634657 2.006030 -0.166420 5 6 0 1.634610 0.610243 -0.166786 6 6 0 0.429654 -0.100815 -0.071632 7 6 0 -2.113554 -0.041320 0.129636 8 6 0 -2.113464 2.657689 0.130344 9 1 0 0.435104 3.805534 -0.071007 10 1 0 2.575255 2.550625 -0.240775 11 1 0 2.575171 0.065624 -0.241426 12 1 0 0.434937 -1.189230 -0.072317 13 1 0 -2.315985 -0.710495 -0.732476 14 1 0 -2.315849 3.327329 -0.731417 15 16 0 -3.269850 1.308199 0.221483 16 8 0 -4.101203 1.308537 -0.962297 17 8 0 -3.905045 1.307880 1.520881 18 1 0 -2.177520 3.326918 1.013472 19 1 0 -2.177655 -0.711008 1.012413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281166 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281166 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415018 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161161 3.225065 4.441315 4.827784 4.203755 14 H 3.225066 2.161161 2.889110 4.203755 4.827784 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544394 3.544394 4.827859 5.832667 5.832667 17 O 3.544572 3.544572 4.828057 5.832898 5.832898 18 H 3.224995 2.161021 2.888867 4.203521 4.827595 19 H 2.161021 3.224994 4.441189 4.827594 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551854 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802372 0.000000 10 H 3.415018 5.370318 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370318 4.312291 2.485001 12 H 1.088428 2.802372 4.618896 4.994764 4.312291 13 H 2.889110 1.109959 3.482834 5.329216 5.899228 14 H 4.441315 3.482834 1.109959 2.869245 4.976635 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827859 2.639163 2.639163 5.254281 6.829236 17 O 4.828057 2.639193 2.639193 5.254453 6.829504 18 H 4.441189 3.482856 1.109903 2.868967 4.976407 19 H 2.888867 1.109903 3.482857 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976635 2.869245 0.000000 14 H 5.899228 5.329216 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427966 0.000000 16 O 6.829236 5.254281 2.704868 2.704868 1.446542 17 O 6.829504 5.254453 3.417099 3.417099 1.446342 18 H 5.899058 5.329114 4.400933 1.750363 2.428098 19 H 4.976407 2.868967 1.750363 4.400933 2.428098 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705240 0.000000 19 H 3.417320 2.705240 4.037927 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242501 -0.000084 11 1 0 4.055833 -1.242501 -0.000084 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781349 -2.018912 -0.875153 14 1 0 -0.781350 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542907 0.000000 -1.245587 17 8 0 -2.543203 0.000000 1.245326 18 1 0 -0.781066 2.018963 0.875210 19 1 0 -0.781066 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275180 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535689607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_optimisedproduct.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) = -0.101645178616 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924260 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924260 17 O -0.924114 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271849 14 H 0.271849 15 S 3.461497 16 O -1.257621 17 O -1.257627 18 H 0.271822 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257621 17 O -1.257627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535689607D+02 E-N=-6.097491507410D+02 KE=-3.445632940164D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.957 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8154 -0.9607 -0.0852 -0.0094 0.4802 1.7338 Low frequencies --- 51.5828 127.8426 230.4204 Diagonal vibrational polarizability: 47.8227976 41.0217610 108.7743046 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 -- 51.5828 127.8426 230.4204 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4053 298.7352 299.2859 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9907 450.0197 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2632 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9644 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9466 637.9521 796.5457 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4309 12.0034 198.6595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6259 885.0643 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2307 956.4806 983.6271 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4413 1036.0610 1052.3991 Red. masses -- 15.5986 1.2137 1.1908 Frc consts -- 9.7206 0.7676 0.7770 IR Inten -- 438.4293 93.1829 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.10 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2878 1136.9218 1146.4478 Red. masses -- 3.4481 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8482 16.4568 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7185 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6438 29.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 0.19 0.34 -0.27 19 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4373 1246.4575 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8756 119.5430 291.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0957 1288.6219 1374.3364 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9261 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.3627 1519.2190 1642.0482 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3738 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.0077 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4276 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4391 2747.2004 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3787 24.1863 4.3549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8323 2758.2998 2767.5530 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7032 331.1410 81.6014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036922670.392463007.97380 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.61 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.77 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.81 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176794D-46 -46.752533 -107.651684 Total V=0 0.786084D+16 15.895469 36.600669 Vib (Bot) 0.240892D-60 -60.618178 -139.578513 Vib (Bot) 1 0.400697D+01 0.602817 1.388036 Vib (Bot) 2 0.159551D+01 0.202901 0.467197 Vib (Bot) 3 0.854621D+00 -0.068226 -0.157097 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635690D+00 -0.196754 -0.453044 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979758 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107108D+03 2.029823 4.673841 Vib (V=0) 1 0.453805D+01 0.656869 1.512497 Vib (V=0) 2 0.217203D+01 0.336865 0.775660 Vib (V=0) 3 0.149014D+01 0.173227 0.398870 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116596D+01 0.066685 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112524D+01 0.051246 0.117997 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001202 -0.000000143 -0.000001942 2 6 -0.000001226 0.000000147 -0.000001935 3 6 0.000004796 -0.000000017 0.000000150 4 6 -0.000003718 0.000004620 -0.000005045 5 6 -0.000003688 -0.000004583 -0.000005062 6 6 0.000004752 0.000000014 0.000000157 7 6 -0.000000484 0.000001541 -0.000010241 8 6 -0.000000481 -0.000001560 -0.000010243 9 1 -0.000000356 -0.000000398 -0.000000823 10 1 -0.000000289 -0.000000528 0.000003398 11 1 -0.000000281 0.000000523 0.000003401 12 1 -0.000000363 0.000000385 -0.000000822 13 1 0.000008999 0.000005628 0.000007129 14 1 0.000009008 -0.000005633 0.000007129 15 16 -0.000007419 0.000000044 -0.000148160 16 8 0.000040246 -0.000000020 0.000071914 17 8 -0.000031865 -0.000000016 0.000071289 18 1 -0.000008211 0.000006280 0.000009853 19 1 -0.000008220 -0.000006283 0.000009852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148160 RMS 0.000025148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081981 RMS 0.000011207 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007929 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 -0.00001 -0.00001 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00002 -0.00002 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.73319 0.00008 0.00000 0.00019 0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A25 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A33 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A34 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07466 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00014 0.00014 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00014 -0.00014 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 1.99170 0.00000 0.00000 0.00019 0.00019 1.99189 D39 -1.99206 0.00000 0.00000 0.00017 0.00017 -1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 -0.13006 0.00000 0.00000 0.00021 0.00021 -0.12985 D42 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D45 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -1.99170 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D48 1.99206 0.00000 0.00000 -0.00017 -0.00017 1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 0.13006 0.00000 0.00000 -0.00021 -0.00021 0.12985 D51 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D54 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.297526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4123 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.538 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4123 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.577 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2586 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.577 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2586 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3526 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3641 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3526 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3641 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.002 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9759 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9913 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.002 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9759 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9943 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9943 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1162 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1366 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4519 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2953 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.3177 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4294 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1162 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1366 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4519 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2953 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.3177 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.771526281,0.5985732861,0.0235704524|C,-0. 7714787465,2.0177612395,0.0239424899|C,0.4297485484,2.7171188627,-0.07 08935735|C,1.6346572141,2.0060296028,-0.1664199987|C,1.634610439,0.610 24342,-0.1667859165|C,0.4296541513,-0.100815038,-0.071632335|C,-2.1135 540362,-0.0413204423,0.129636296|C,-2.113463668,2.6576891763,0.1303438 41|H,0.4351041101,3.8055335304,-0.0710071492|H,2.575254507,2.550625081 7,-0.2407748807|H,2.575171219,0.0656239771,-0.2414264279|H,0.434936794 7,-1.1892298291,-0.0723166044|H,-2.3159845532,-0.7104947116,-0.7324757 895|H,-2.3158494432,3.327328877,-0.7314172829|S,-3.2698498205,1.308199 0743,0.2214832155|O,-4.101203111,1.3085372544,-0.9622965505|O,-3.90504 48226,1.3078796876,1.5208806444|H,-2.177519987,3.3269184045,1.01347156 11|H,-2.1776551044,-0.7110083433,1.0124130084||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.1016452|RMSD=6.975e-010|RMSF=2.515e-005|ZeroPoint=0. 1362011|Thermal=0.1452333|Dipole=2.1894209,-0.0000282,-0.1723941|Dipol eDeriv=0.2562374,0.1474629,-0.0130683,0.4814766,0.0575759,-0.0381098,- 0.0129716,-0.0116799,0.0915342,0.2561953,-0.1474693,-0.0131431,-0.4814 831,0.0575919,0.0380928,-0.0132233,0.0116629,0.0915603,-0.1295846,0.04 79903,-0.0043837,-0.0036687,-0.2557543,0.000271,-0.0043949,-0.0038152, -0.1848677,-0.2619983,-0.0665521,0.0085999,0.0120003,-0.1463219,-0.000 9416,0.0086137,0.0052556,-0.1537704,-0.2619947,0.0665554,0.0086348,-0. 0119971,-0.1463232,0.000945,0.008607,-0.0052523,-0.1537726,-0.1295875, -0.0479965,-0.0044089,0.0036626,-0.2557532,-0.0003079,-0.0043927,0.003 7783,-0.1848659,-1.318593,0.01864,0.0249258,-0.1575377,-1.1346232,0.01 24856,0.0249231,-0.0015262,-1.0044789,-1.3185836,-0.0186407,0.0249152, 0.1575369,-1.1346266,-0.0125555,0.0250058,0.0014563,-1.0044846,0.08795 17,0.0093778,0.0058409,0.0347347,0.3142001,-0.0027052,0.0058443,-0.000 7,0.1612769,0.273477,0.1026414,-0.009329,0.1120064,0.1414831,-0.008867 8,-0.0093283,-0.0081277,0.1559944,0.2734626,-0.1026454,-0.0093822,-0.1 120103,0.1414886,0.0088608,-0.0093865,0.0081207,0.1560033,0.0879488,-0 .0093657,0.0058362,-0.0347226,0.3142012,0.002785,0.0058261,0.0007797,0 .1612788,0.2129406,0.0598197,0.0245176,0.0511696,0.3127114,0.0281439,- 0.0046753,0.0865779,0.2898961,0.2129332,-0.0598258,0.0244844,-0.051160 5,0.3127789,-0.0281335,-0.0047079,-0.0865656,0.2898359,4.2037531,-0.00 00334,-0.0602904,-0.0000334,2.7340013,-0.0001848,-0.0603139,-0.0001848 ,3.4467378,-1.4887816,0.0000646,-0.1800468,0.0001483,-0.9690259,0.0000 967,-0.4994676,0.0001074,-1.3150547,-1.3790814,-0.0000362,0.1903426,-0 .0001199,-0.9689456,0.0001132,0.5097183,0.0001025,-1.4248538,0.2117268 ,-0.045428,-0.0120396,-0.0461057,0.3126911,0.0358387,0.0171462,0.09486 72,0.2910472,0.211733,0.045441,-0.0120182,0.0461035,0.3127535,-0.03582 65,0.017164,-0.094857,0.2909787|Polar=112.4111744,0.0006824,89.4514601 ,-5.5358443,0.0123969,42.8706128|HyperPolar=216.6060357,-0.0063035,-3. 473423,0.0001091,-4.5103667,-0.0216325,0.2931315,79.6504274,0.0024273, -18.8544706|PG=C01 [X(C8H8O2S1)]|NImag=0||0.72895781,-0.02633368,0.628 76986,-0.04537889,0.00219935,0.15917071,-0.07897941,0.05940831,0.00121 533,0.72896133,-0.05942181,-0.27122950,0.00464644,0.02635081,0.6287685 0,0.00118386,-0.00475521,-0.06390654,-0.04536521,-0.00195010,0.1591685 4,0.04974990,-0.13479884,-0.00362790,-0.26567386,-0.04435553,0.0160397 6,0.65473333,-0.02848980,-0.04183834,0.00224153,-0.17240490,-0.1598629 6,0.01361256,0.00867693,0.61673986,-0.00359972,0.01065316,0.00464209,0 .01600609,0.00348041,-0.06399678,-0.04068282,-0.00055274,0.14371928,-0 .03440637,0.04765844,0.00248122,-0.09367942,-0.05320077,0.00778189,-0. 25382497,0.15949327,0.01502509,0.61162403,0.04750777,-0.09016374,-0.00 378202,0.05554690,0.10156560,-0.00436986,0.02810565,-0.15095330,-0.002 24658,-0.01496257,0.64892752,0.00248083,-0.00379404,-0.00340526,0.0078 1112,0.00423507,0.00423945,0.01498995,-0.01264280,-0.06566775,-0.03716 414,0.00131370,0.14507006,-0.09367959,0.05320977,0.00781008,-0.0344127 5,-0.04766347,0.00245649,0.05248324,0.02998110,-0.00366248,-0.09701101 ,0.06624077,0.00251575,0.61162614,-0.05553790,0.10156566,0.00442036,-0 .04751280,-0.09016130,0.00373637,0.13794326,-0.04580149,-0.01092859,-0 .06625735,-0.32498961,0.00517401,0.01498461,0.64892677,0.00778171,-0.0 0418456,0.00423955,0.00245617,0.00374838,-0.00340131,-0.00363330,-0.00 238659,0.00638654,0.00248067,-0.00531016,-0.06563762,-0.03715639,-0.00 104702,0.14506881,-0.26565929,0.04435419,0.01606210,0.04976085,0.13479 459,-0.00355738,-0.11442446,0.00133636,0.00887425,0.05247198,-0.137947 93,-0.00370547,-0.25383764,-0.02810666,0.01497607,0.65473223,0.1724035 6,-0.15986849,-0.01366390,0.02848554,-0.04184250,-0.00226565,-0.001333 83,-0.00730514,0.00010424,-0.02998576,-0.04579720,0.00235947,-0.159494 29,-0.15094853,0.01259708,-0.00865806,0.61674034,0.01609625,-0.0035317 6,-0.06400578,-0.00358550,-0.01067729,0.00463532,0.00887355,-0.0001071 0,-0.00297517,-0.00367747,0.01090147,0.00639351,0.01494162,0.00220087, -0.06565995,-0.04068733,0.00080348,0.14371998,-0.20988891,-0.06835729, 0.01184620,-0.01440750,-0.02150810,0.00156972,0.00195320,-0.00125738,0 .00025132,-0.00077277,-0.00053283,0.00007352,-0.00173385,0.00261280,0. 00058219,-0.04595011,-0.00680188,0.00400352,0.44782662,-0.08037480,-0. 08797229,0.00635402,-0.02727631,-0.03615263,0.00214763,0.00103638,-0.0 0231373,-0.00008386,-0.00097783,0.00047010,0.00007738,0.00163860,-0.00 056758,-0.00013101,0.00562590,0.00983433,-0.00044373,0.06245032,0.4358 7641,0.01184131,0.00540244,-0.06097620,0.00156827,0.00169115,0.0053708 5,0.00025207,0.00009747,0.00511328,0.00007347,0.00004242,0.00015389,0. 00058159,-0.00020832,0.00556646,0.00400759,0.00053975,0.00435567,-0.00 404446,-0.00496801,0.39654659,-0.01440423,0.02150582,0.00158085,-0.209 87890,0.06835920,0.01188161,-0.04595003,0.00680352,0.00400712,-0.00173 413,-0.00261302,0.00058083,-0.00077267,0.00053288,0.00007380,0.0019532 2,0.00125696,0.00025199,0.00942441,0.00375092,0.00015318,0.44781820,0. 02727403,-0.03615387,-0.00216950,0.08037672,-0.08797608,-0.00636897,-0 .00562426,0.00983430,0.00044634,-0.00163883,-0.00056748,0.00012775,0.0 0097787,0.00047006,-0.00007722,-0.00103679,-0.00231373,0.00007994,-0.0 0375326,-0.02432879,0.00028782,-0.06244900,0.43587952,0.00158246,-0.00 171302,0.00536883,0.01188308,-0.00541739,-0.06098238,0.00400460,-0.000 53715,0.00435563,0.00058074,0.00020506,0.00556663,0.00007398,-0.000042 26,0.00015383,0.00025152,-0.00010138,0.00511327,0.00015120,-0.00030652 ,0.01132095,-0.00407686,0.00498891,0.39655182,-0.00221549,-0.00076706, 0.00063055,-0.00698523,-0.02975753,0.00102788,-0.03418845,-0.00124801, -0.00059971,-0.00645886,0.02856229,0.00095570,-0.00257115,0.00110794,0 .00061463,0.00015412,-0.00006634,-0.00000769,-0.00034688,-0.00039057,- 0.00002030,-0.00018261,0.00071397,-0.00017441,0.05367920,-0.00153647,- 0.00082362,0.00011973,-0.01587089,-0.02561488,0.00124661,-0.00112856,- 0.21977386,0.00003871,0.01438365,-0.02661422,-0.00114700,0.00139095,-0 .00031445,-0.00011162,-0.00000390,0.00062925,0.00000043,0.00061911,-0. 00001492,-0.00004881,0.00080475,-0.00132515,-0.00006331,0.00165058,0.2 7292199,0.00063022,0.00005922,0.00570799,0.00103145,0.00234510,0.00603 049,-0.00059894,0.00004783,-0.04171720,0.00095128,-0.00226829,0.005445 53,0.00061467,-0.00008948,0.00514423,-0.00000732,0.00000548,0.00005762 ,-0.00002008,0.00003104,-0.00060081,-0.00017448,-0.00005617,-0.0023757 9,-0.00238146,-0.00005988,0.02376283,0.00017647,-0.00040901,0.00001323 ,-0.00199558,0.00210890,0.00057836,-0.04053874,-0.00444632,0.00364055, -0.17195749,-0.08007069,0.01029489,-0.00278847,-0.01215227,0.00065858, 0.00008495,0.00022229,0.00042282,0.00069850,0.00033798,-0.00012883,-0. 00006004,-0.00057575,-0.00003090,-0.00030868,0.00056587,-0.00006815,0. 21650085,0.00012104,-0.00008326,-0.00000971,0.00103383,-0.00083894,-0. 00008322,0.00997501,0.00679873,-0.00078915,-0.07998918,-0.08031424,0.0 0632468,-0.02658490,-0.03085434,0.00209524,0.00034597,-0.00313124,-0.0 0002951,0.00035117,0.00025045,-0.00002749,0.00071686,0.00003654,-0.000 05656,0.00087434,0.00052199,-0.00006881,0.09419622,0.10859121,0.000013 63,0.00003177,0.00034395,0.00057808,-0.00016802,0.00525745,0.00364329, 0.00035274,0.00517984,0.01029585,0.00633062,-0.04252155,0.00065521,0.0 0095333,0.00551686,0.00042214,-0.00002003,0.00539011,-0.00012878,-0.00 002645,-0.00092006,-0.00003053,0.00004572,-0.00044566,-0.00006799,-0.0 0004431,-0.00116612,-0.01525660,-0.00743787,0.02473311,-0.00199579,-0. 00210913,0.00057726,0.00017649,0.00040899,0.00001344,0.00008492,-0.000 22272,0.00042271,-0.00278588,0.01215005,0.00066481,-0.17194676,0.08007 143,0.01033646,-0.04053911,0.00444759,0.00364293,-0.00006005,0.0005757 7,-0.00003059,0.00069846,-0.00033795,-0.00012900,0.00007160,0.00013391 ,-0.00003174,0.00092837,-0.00014100,-0.00017608,0.21648823,-0.00103406 ,-0.00083886,0.00007998,-0.00012106,-0.00008327,0.00000948,-0.00034641 ,-0.00313123,0.00002501,0.02658267,-0.03085533,-0.00211436,0.07998991, -0.08031832,-0.00634519,-0.00997374,0.00679887,0.00078975,-0.00071684, 0.00003655,0.00005681,-0.00035113,0.00025047,0.00002811,0.00042017,-0. 00024931,-0.00003322,0.00014098,-0.00074819,-0.00001098,-0.09419545,0. 10859602,0.00057755,0.00016479,0.00525758,0.00001357,-0.00003200,0.000 34394,0.00042196,0.00001553,0.00539013,0.00066908,-0.00097244,0.005515 25,0.01033738,-0.00635113,-0.04252820,0.00363804,-0.00035214,0.0051800 7,-0.00003090,-0.00004547,-0.00044565,-0.00012896,0.00002708,-0.000920 03,-0.00003167,-0.00001057,-0.00032735,-0.00017601,0.00001127,-0.00128 118,-0.01530550,0.00748287,0.02474093,-0.00698217,0.02975574,0.0010434 0,-0.00221534,0.00076682,0.00063095,0.00015413,0.00006638,-0.00000766, -0.00257132,-0.00110811,0.00061405,-0.00646174,-0.02856414,0.00094080, -0.03418829,0.00123589,-0.00059906,-0.00018271,-0.00071395,-0.00017478 ,-0.00034690,0.00039060,-0.00002009,0.00000319,0.00000166,-0.00006914, 0.00007156,-0.00042017,-0.00003189,-0.00030878,-0.00087425,-0.00006845 ,0.05367898,0.01586910,-0.02561605,-0.00126327,0.00153623,-0.00082368, -0.00012320,0.00000394,0.00062925,-0.00000013,-0.00139112,-0.00031439, 0.00010871,-0.01438550,-0.02661313,0.00113012,0.00111644,-0.21977393,- 0.00013203,-0.00080474,-0.00132512,0.00006387,-0.00061908,-0.00001491, 0.00004912,-0.00000164,-0.00025416,0.00000027,-0.00013392,-0.00024929, 0.00001061,-0.00056578,0.00052202,0.00004520,-0.00163464,0.27292210,0. 00103961,-0.00236177,0.00602860,0.00063102,-0.00006268,0.00570789,-0.0 0000732,-0.00000518,0.00005762,0.00061394,0.00008658,0.00514433,0.0009 4389,0.00225141,0.00544731,-0.00059836,-0.00014115,-0.04171729,-0.0001 7490,0.00005673,-0.00237573,-0.00002041,-0.00003073,-0.00060080,-0.000 06914,0.00000005,-0.00086538,-0.00003181,0.00003326,-0.00032733,-0.000 06844,0.00006970,-0.00116606,-0.00238232,0.00019068,0.02376296,-0.0143 7905,-0.02078168,-0.01811779,-0.00122796,-0.00070397,0.00017775,-0.000 14615,-0.00013322,0.00069233,0.00012347,-0.00013410,-0.00000910,0.0003 0026,0.00022798,0.00052808,-0.00117629,-0.00017187,0.00001648,-0.04143 940,-0.01753879,-0.02446008,-0.00081214,0.00126424,-0.00083739,-0.0000 3181,-0.00009837,-0.00003793,-0.00006421,-0.00002596,-0.00009091,-0.00 004386,0.00005383,-0.00004578,-0.00049526,0.00004799,-0.00033302,0.051 92069,-0.01720061,-0.01132963,-0.01077109,-0.00032619,-0.00043984,-0.0 0009276,-0.00005846,-0.00006501,0.00023531,0.00023393,0.00005902,-0.00 000492,0.00000256,-0.00016856,0.00031717,0.00026868,-0.00030632,-0.000 30588,-0.01888531,-0.09595947,-0.08383714,-0.00012803,0.00022748,0.001 10314,-0.00000458,-0.00005178,-0.00003796,-0.00012452,-0.00007037,-0.0 0003895,-0.00006580,0.00007713,-0.00000165,0.00026285,0.00049435,-0.00 006741,0.02543105,0.12333483,-0.00924824,-0.00720070,0.00074911,0.0004 3473,0.00028434,-0.00004091,-0.00002814,0.00015576,-0.00013066,0.00003 527,0.00004852,-0.00003079,0.00008306,-0.00015952,-0.00009143,0.000215 96,0.00025692,-0.00013552,-0.02554210,-0.08491300,-0.14266298,0.000302 31,0.00139539,-0.00085533,0.00002779,-0.00003110,0.00004762,-0.0000367 2,-0.00002083,0.00003619,-0.00001846,0.00005872,0.00005192,-0.00010514 ,0.00009820,0.00026694,0.03180511,0.10746675,0.16603796,-0.00122789,0. 00070393,0.00017812,-0.01437650,0.02079138,-0.01810617,-0.00117629,0.0 0017192,0.00001659,0.00030024,-0.00022829,0.00052794,0.00012346,0.0001 3410,-0.00000903,-0.00014614,0.00013286,0.00069239,-0.00081222,-0.0012 6374,-0.00083813,-0.04143696,0.01754797,-0.02444528,-0.00049529,-0.000 04774,-0.00033304,-0.00004386,-0.00005380,-0.00004580,-0.00006420,0.00 002601,-0.00009090,-0.00003181,0.00009839,-0.00003787,0.00010732,-0.00 002022,0.00004182,0.05191728,0.00032601,-0.00043981,0.00009254,0.01720 565,-0.01134160,0.01076596,-0.00026874,-0.00030634,0.00030579,-0.00000 263,-0.00016846,-0.00031725,-0.00023395,0.00005905,0.00000497,0.000058 48,-0.00006482,-0.00023532,0.00012794,0.00022886,-0.00110252,0.0188950 5,-0.09605039,0.08386321,-0.00026272,0.00049439,0.00006755,0.00006582, 0.00007716,0.00000167,0.00012454,-0.00007041,0.00003890,0.00000457,-0. 00005183,0.00003791,0.00002018,-0.00020594,0.00004724,-0.02544294,0.12 345093,0.00043488,-0.00028458,-0.00004101,-0.00923873,0.00719498,0.000 75853,0.00021580,-0.00025702,-0.00013550,0.00008307,0.00015948,-0.0000 9151,0.00003515,-0.00004847,-0.00003081,-0.00002812,-0.00015572,-0.000 13087,0.00030229,-0.00139484,-0.00085664,-0.02552652,0.08493915,-0.142 57450,-0.00010528,-0.00009807,0.00026692,-0.00001843,-0.00005871,0.000 05189,-0.00003666,0.00002078,0.00003622,0.00002779,0.00003104,0.000047 66,0.00004183,-0.00004748,0.00023497,0.03178458,-0.10749120,0.16592526 ,-0.04656880,0.01283919,0.00414645,-0.04657126,-0.01283737,0.00413984, -0.00124862,0.00205261,0.00006077,0.00129820,-0.00015004,-0.00013339,0 .00129824,0.00014999,-0.00013332,-0.00124905,-0.00205279,0.00005972,-0 .08674912,0.02924351,0.00059116,-0.08675266,-0.02924524,0.00057595,0.0 0022270,-0.00160404,0.00004069,-0.00134124,-0.00079390,0.00012791,-0.0 0134123,0.00079393,0.00012833,0.00022287,0.00160402,0.00004152,0.00532 273,0.01208070,0.00753628,0.00532091,-0.01208649,0.00753088,0.56721160 ,0.02393402,0.01296077,-0.00189096,-0.02393221,0.01296171,0.00189463,0 .00428100,-0.00350786,-0.00033931,-0.00046201,-0.00041825,0.00003631,0 .00046196,-0.00041827,-0.00003633,-0.00428119,-0.00350770,0.00033773,0 .02365037,-0.10820147,-0.00187404,-0.02365210,-0.10820010,0.00185889,- 0.00094897,0.00021655,0.00007495,0.00054632,0.00006488,-0.00004325,-0. 00054629,0.00006487,0.00004314,0.00094894,0.00021648,-0.00007523,0.015 02429,-0.02221444,-0.01405899,-0.01503326,-0.02223036,0.01404493,-0.00 001034,0.40228943,0.00414945,-0.00101598,0.00544382,0.00413697,0.00101 964,0.00544535,0.00006146,-0.00016346,-0.00049539,-0.00013339,0.000011 97,-0.00037620,-0.00013315,-0.00001198,-0.00037622,0.00005922,0.000161 87,-0.00049513,0.00059361,-0.00231954,-0.07937820,0.00058136,0.0023043 9,-0.07937601,0.00004078,0.00012674,0.00073866,0.00012827,0.00006274,0 .00026775,0.00012798,-0.00006285,0.00026774,0.00004127,-0.00012702,0.0 0073856,0.01360080,-0.01978510,0.00363491,0.01359424,0.01977063,0.0036 5265,0.01833421,-0.00010505,0.80063034,0.00140108,0.00155584,0.0000278 8,0.00140106,-0.00155612,0.00002705,-0.00031119,-0.00021339,0.00002112 ,-0.00049715,0.00001036,0.00002184,-0.00049716,-0.00001033,0.00002184, -0.00031112,0.00021344,0.00002122,-0.01282745,0.01515411,-0.01633101,- 0.01282981,-0.01514449,-0.01633985,0.00005476,0.00045675,0.00003763,0. 00037558,0.00024461,-0.00002151,0.00037557,-0.00024462,-0.00002164,0.0 0005471,-0.00045678,0.00003738,-0.00064767,-0.00210066,-0.00083535,-0. 00064738,0.00210120,-0.00083423,-0.18201022,0.00005086,-0.17814010,0.1 9456676,-0.00124487,-0.00257729,0.00022741,0.00124394,-0.00257612,-0.0 0022850,-0.00084974,0.00061524,0.00006300,0.00011782,0.00012055,-0.000 00838,-0.00011759,0.00012054,0.00000837,0.00085000,0.00061523,-0.00006 281,0.02016409,0.00298562,0.01349358,-0.02015635,0.00299924,-0.0134944 7,0.00019705,-0.00009546,0.00002691,-0.00010951,-0.00002838,0.00001330 ,0.00010938,-0.00002828,-0.00001326,-0.00019708,-0.00009526,-0.0000268 6,-0.00230970,0.00088662,-0.00022050,0.00231059,0.00088616,0.00022283, 0.00004907,-0.05784545,0.00007246,-0.00005950,0.04026912,0.00128227,0. 00196124,-0.00051157,0.00128279,-0.00196240,-0.00051272,-0.00038520,0. 00005346,0.00024870,-0.00035789,-0.00002713,0.00013979,-0.00035795,0.0 0002714,0.00013981,-0.00038476,-0.00005325,0.00024864,-0.01272303,0.00 798047,0.00678278,-0.01273414,-0.00798160,0.00677152,0.00004167,0.0002 8075,-0.00019574,0.00020172,0.00016023,-0.00010408,0.00020177,-0.00016 020,-0.00010417,0.00004154,-0.00028070,-0.00019590,-0.00151329,-0.0000 8874,-0.00345382,-0.00151208,0.00009112,-0.00345366,-0.17133339,0.0000 7224,-0.31149797,0.20726493,-0.00008604,0.34199000,0.00115071,0.001229 40,-0.00029168,0.00115071,-0.00122950,-0.00029233,-0.00024112,-0.00021 902,0.00005671,-0.00042936,0.00001445,0.00006874,-0.00042936,-0.000014 45,0.00006873,-0.00024105,0.00021904,0.00005682,-0.00783564,0.01370099 ,0.01866247,-0.00783775,-0.01371004,0.01865639,0.00003632,0.00040704,- 0.00007431,0.00033579,0.00021643,-0.00004840,0.00033578,-0.00021643,-0 .00004852,0.00003628,-0.00040701,-0.00007452,-0.00196964,0.00001882,-0 .00108411,-0.00196964,-0.00001816,-0.00108420,-0.13106821,-0.00003677, 0.14962614,0.01570839,0.00000273,-0.01051556,0.13397455,-0.00126373,-0 .00257673,-0.00003053,0.00126429,-0.00257789,0.00002933,-0.00084933,0. 00061535,0.00007158,0.00011741,0.00012049,-0.00001013,-0.00011761,0.00 012051,0.00001015,0.00084914,0.00061530,-0.00007136,0.01778629,0.00300 016,-0.01649229,-0.01779346,0.00298824,0.01649168,0.00019040,-0.000095 26,-0.00005750,-0.00011011,-0.00002827,0.00000409,0.00011023,-0.000028 37,-0.00000407,-0.00019037,-0.00009543,0.00005754,-0.00005058,-0.00061 248,0.00120695,0.00005087,-0.00061093,-0.00120755,-0.00003499,-0.05779 897,0.00007494,-0.00000058,0.01497181,0.00001400,0.00004257,0.04021883 ,-0.00154814,-0.00218212,-0.00026198,-0.00154733,0.00218101,-0.0002608 2,0.00046261,-0.00001895,0.00017830,0.00044846,0.00002515,0.00007186,0 .00044840,-0.00002515,0.00007185,0.00046306,0.00001915,0.00017827,0.01 505668,-0.01026031,0.00178071,0.01504804,0.01025993,0.00179474,-0.0000 7851,-0.00034899,-0.00017743,-0.00027180,-0.00019663,-0.00006433,-0.00 027172,0.00019667,-0.00006422,-0.00007859,0.00034904,-0.00017721,-0.00 037597,0.00176562,0.00068171,-0.00037606,-0.00176627,0.00068015,0.1428 2407,0.00007517,-0.36276152,0.00212469,0.00001357,-0.03706905,-0.17436 637,-0.00008924,0.40289506,-0.00129359,0.00074038,0.00002171,-0.009751 49,0.01939464,0.01979113,-0.00118831,0.00021030,0.00015150,0.00019595, -0.00025046,-0.00057365,0.00011561,0.00014036,-0.00001421,-0.00024918, 0.00015600,-0.00067346,-0.00073019,-0.00102869,0.00081706,-0.03616366, 0.00394380,0.00747608,-0.00040870,-0.00003196,0.00044067,-0.00003149,- 0.00004393,0.00005905,-0.00004186,0.00002233,0.00010333,-0.00002827,0. 00009226,0.00005001,0.00007148,0.00001936,-0.00001124,0.00458795,-0.00 059446,-0.00357318,0.00199330,-0.01704965,-0.01333909,-0.00167728,0.00 023925,0.00075086,-0.00035127,0.00224630,0.00101911,0.04485405,0.00030 767,-0.00043997,-0.00014298,0.01529795,-0.01133604,-0.01334770,-0.0003 1322,-0.00030626,-0.00026001,0.00004739,-0.00016869,0.00031374,-0.0002 3176,0.00005911,0.00003187,0.00009468,-0.00006500,0.00022327,0.0003000 8,0.00022731,0.00106907,0.00543817,-0.09598339,-0.08578773,-0.00027019 ,0.00049444,-0.00002526,0.00006471,0.00007714,-0.00001200,0.00011685,- 0.00007038,-0.00005805,-0.00000145,-0.00005179,-0.00003822,-0.00003531 ,-0.00008254,-0.00009823,0.00008644,0.00642733,0.00433242,-0.01504016, -0.02220807,-0.01763463,0.00025818,-0.00061269,0.00174565,0.00206112,0 .00088698,-0.00041761,-0.00819358,0.12335873,-0.00023469,0.00016971,0. 00002495,0.01092293,-0.01038677,-0.00388002,-0.00004807,0.00022675,-0. 00012519,-0.00012881,-0.00012169,0.00001331,-0.00005852,0.00002682,-0. 00002291,0.00004692,0.00013278,-0.00002773,-0.00032256,0.00157722,-0.0 0093719,0.00855334,-0.08664180,-0.14792985,0.00021285,0.00010450,0.000 17997,0.00003173,0.00006645,0.00003957,0.00004913,-0.00002464,0.000013 86,-0.00001569,-0.00004617,0.00004407,-0.00000155,-0.00010254,-0.00000 870,-0.00103958,-0.00427783,-0.02433119,-0.00727267,-0.01151337,0.0069 6013,0.00145912,0.00118390,0.00038986,0.00034233,-0.00058015,-0.003747 86,-0.01247609,0.11015687,0.17310009,-0.00975381,-0.01940512,0.0197818 5,-0.00129366,-0.00074033,0.00002133,-0.00024920,-0.00015563,-0.000673 55,0.00011562,-0.00014036,-0.00001429,0.00019596,0.00025074,-0.0005735 4,-0.00118831,-0.00021032,0.00015141,-0.03616429,-0.00395173,0.0074797 5,-0.00073015,0.00102832,0.00081752,-0.00002828,-0.00009228,0.00004996 ,-0.00004186,-0.00002239,0.00010332,-0.00003150,0.00004391,0.00005908, -0.00040868,0.00003179,0.00044069,0.00458798,0.00059646,-0.00357316,0. 00007148,-0.00001936,-0.00001124,0.00199545,0.01705502,-0.01332897,-0. 00167732,-0.00023957,0.00075062,-0.00035155,-0.00224675,0.00101796,0.0 0009745,0.00001249,-0.00001987,0.04485515,-0.01530378,-0.01134616,0.01 334246,-0.00030749,-0.00043988,0.00014273,-0.00009469,-0.00006479,-0.0 0022324,0.00023179,0.00005914,-0.00003182,-0.00004735,-0.00016860,-0.0 0031380,0.00031331,-0.00030628,0.00025991,-0.00544665,-0.09607318,0.08 581441,-0.00029984,0.00022865,-0.00106851,0.00000146,-0.00005183,0.000 03817,-0.00011688,-0.00007041,0.00005800,-0.00006472,0.00007717,0.0000 1202,0.00027014,0.00049446,0.00002539,-0.00008577,0.00642731,-0.004316 06,0.00003530,-0.00008265,0.00009819,0.01504235,-0.02222550,0.01762022 ,-0.00025887,-0.00061112,-0.00174623,-0.00206121,0.00088674,0.00041997 ,-0.00001250,-0.00020589,0.00004982,0.00820538,0.12347316,0.01091560,0 .01038212,-0.00386758,-0.00023486,-0.00016994,0.00002494,0.00004686,-0 .00013280,-0.00002792,-0.00005840,-0.00002678,-0.00002294,-0.00012882, 0.00012160,0.00001321,-0.00004792,-0.00022684,-0.00012517,0.00855628,0 .08666841,-0.14783942,-0.00032282,-0.00157659,-0.00093857,-0.00001568, 0.00004612,0.00004411,0.00004907,0.00002460,0.00001390,0.00003169,-0.0 0006643,0.00003954,0.00021298,-0.00010435,0.00017992,-0.00103934,0.004 29402,-0.02433121,-0.00000152,0.00010250,-0.00000859,-0.00726402,0.011 49855,0.00697540,0.00145891,-0.00118452,0.00038833,0.00034129,0.000582 55,-0.00374734,-0.00001988,-0.00005006,0.00024480,-0.01247917,-0.11018 206,0.17298456||0.00000120,0.00000014,0.00000194,0.00000123,-0.0000001 5,0.00000193,-0.00000480,0.00000002,-0.00000015,0.00000372,-0.00000462 ,0.00000505,0.00000369,0.00000458,0.00000506,-0.00000475,-0.00000001,- 0.00000016,0.00000048,-0.00000154,0.00001024,0.00000048,0.00000156,0.0 0001024,0.00000036,0.00000040,0.00000082,0.00000029,0.00000053,-0.0000 0340,0.00000028,-0.00000052,-0.00000340,0.00000036,-0.00000038,0.00000 082,-0.00000900,-0.00000563,-0.00000713,-0.00000901,0.00000563,-0.0000 0713,0.00000742,-0.00000004,0.00014816,-0.00004025,0.00000002,-0.00007 191,0.00003186,0.00000002,-0.00007129,0.00000821,-0.00000628,-0.000009 85,0.00000822,0.00000628,-0.00000985|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:21:33 2018.