Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11620. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.13825 -0.8344 0. C -1.74825 -0.8344 0. C -1.02167 0.35604 0. C -1.74817 1.55853 0.00013 C -3.13813 1.55852 0.00025 C -3.86468 0.35606 0.00025 H 0.07712 0.37257 -0.00015 H -1.2022 2.51377 0.00015 H -3.68413 2.51373 0.00049 H -4.96344 0.37276 0.00045 S -2.45088 -3.16492 -0.00034 O -2.45111 -4.12887 -1.36405 O -2.45126 -4.12932 1.36305 C -3.67191 -2.17252 -0.00022 H -4.27805 -2.29206 0.87339 H -4.27799 -2.29182 -0.87391 C -1.20725 -2.15824 -0.00013 H -0.59896 -2.26622 -0.87375 H -0.59908 -2.26646 0.87355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.39 estimate D2E/DX2 ! ! R2 R(1,6) 1.3946 estimate D2E/DX2 ! ! R3 R(1,14) 1.4406 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,17) 1.4301 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.67 estimate D2E/DX2 ! ! R14 R(11,13) 1.67 estimate D2E/DX2 ! ! R15 R(11,14) 1.5735 estimate D2E/DX2 ! ! R16 R(11,17) 1.6 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.3919 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.7428 estimate D2E/DX2 ! ! A3 A(6,1,14) 126.8653 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3975 estimate D2E/DX2 ! ! A5 A(1,2,17) 112.2277 estimate D2E/DX2 ! ! A6 A(3,2,17) 126.3748 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.4638 estimate D2E/DX2 ! ! A8 A(2,3,7) 122.2596 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.467 estimate D2E/DX2 ! ! A17 A(1,6,10) 122.2628 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A20 A(12,11,14) 111.3467 estimate D2E/DX2 ! ! A21 A(12,11,17) 111.3081 estimate D2E/DX2 ! ! A22 A(13,11,14) 111.3454 estimate D2E/DX2 ! ! A23 A(13,11,17) 111.3094 estimate D2E/DX2 ! ! A24 A(14,11,17) 101.9083 estimate D2E/DX2 ! ! A25 A(1,14,11) 107.3598 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.27 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.2715 estimate D2E/DX2 ! ! A28 A(11,14,15) 111.6664 estimate D2E/DX2 ! ! A29 A(11,14,16) 111.665 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,11) 106.7614 estimate D2E/DX2 ! ! A32 A(2,17,18) 107.9715 estimate D2E/DX2 ! ! A33 A(2,17,19) 107.9725 estimate D2E/DX2 ! ! A34 A(11,17,18) 112.227 estimate D2E/DX2 ! ! A35 A(11,17,19) 112.2261 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.9934 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9904 estimate D2E/DX2 ! ! D4 D(14,1,2,17) -0.004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0119 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9878 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.991 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.0093 estimate D2E/DX2 ! ! D9 D(2,1,14,11) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 120.703 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -120.6986 estimate D2E/DX2 ! ! D12 D(6,1,14,11) -179.9955 estimate D2E/DX2 ! ! D13 D(6,1,14,15) -59.2943 estimate D2E/DX2 ! ! D14 D(6,1,14,16) 59.3041 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9909 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 179.9996 estimate D2E/DX2 ! ! D18 D(17,2,3,7) 0.0027 estimate D2E/DX2 ! ! D19 D(1,2,17,11) 0.0044 estimate D2E/DX2 ! ! D20 D(1,2,17,18) 120.8696 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -120.8603 estimate D2E/DX2 ! ! D22 D(3,2,17,11) -179.9897 estimate D2E/DX2 ! ! D23 D(3,2,17,18) -59.1245 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 59.1456 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0003 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.999 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0063 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(12,11,14,1) -118.7597 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 122.7104 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -0.2288 estimate D2E/DX2 ! ! D40 D(13,11,14,1) 118.7622 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 0.2323 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -122.7069 estimate D2E/DX2 ! ! D43 D(17,11,14,1) 0.0008 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -118.5291 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 118.5317 estimate D2E/DX2 ! ! D46 D(12,11,17,2) 118.7849 estimate D2E/DX2 ! ! D47 D(12,11,17,18) 0.6742 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -123.1037 estimate D2E/DX2 ! ! D49 D(13,11,17,2) -118.7901 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 123.0992 estimate D2E/DX2 ! ! D51 D(13,11,17,19) -0.6787 estimate D2E/DX2 ! ! D52 D(14,11,17,2) -0.003 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -118.1138 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 118.1084 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 -3.138249 -0.834403 0.000000 2 6 0 -1.748249 -0.834403 0.000000 3 6 0 -1.021672 0.356037 0.000000 4 6 0 -1.748167 1.558525 0.000130 5 6 0 -3.138130 1.558524 0.000247 6 6 0 -3.864680 0.356059 0.000252 7 1 0 0.077115 0.372570 -0.000147 8 1 0 -1.202200 2.513767 0.000150 9 1 0 -3.684135 2.513733 0.000485 10 1 0 -4.963442 0.372761 0.000454 11 16 0 -2.450879 -3.164919 -0.000343 12 8 0 -2.451108 -4.128867 -1.364053 13 8 0 -2.451256 -4.129322 1.363045 14 6 0 -3.671910 -2.172523 -0.000224 15 1 0 -4.278050 -2.292064 0.873392 16 1 0 -4.277994 -2.291823 -0.873911 17 6 0 -1.207254 -2.158243 -0.000128 18 1 0 -0.598956 -2.266219 -0.873750 19 1 0 -0.599084 -2.266459 0.873553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390000 0.000000 3 C 2.428384 1.394655 0.000000 4 C 2.767388 2.392928 1.404910 0.000000 5 C 2.392927 2.767285 2.434208 1.389963 0.000000 6 C 1.394597 2.428266 2.843008 2.434246 1.404919 7 H 3.434436 2.188319 1.098911 2.176728 3.426994 8 H 3.867626 3.392405 2.165269 1.100258 2.158776 9 H 3.392345 3.867514 3.427005 2.158795 1.100248 10 H 2.188281 3.434342 3.941806 3.426956 2.176648 11 S 2.429770 2.434131 3.799970 4.775430 4.773178 12 O 3.631294 3.634301 4.900846 5.890802 5.888950 13 O 3.631300 3.634364 4.901025 5.890966 5.889024 14 C 1.440611 2.343296 3.662974 4.197798 3.769036 15 H 2.046152 3.047537 4.287103 4.689343 4.109603 16 H 2.046170 3.047524 4.287018 4.689260 4.109576 17 C 2.341217 1.430115 2.521120 3.755923 4.188394 18 H 3.043279 2.033325 2.796132 4.088156 4.673322 19 H 3.043229 2.033337 2.796276 4.088247 4.673319 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.794222 4.347941 5.814351 5.811025 4.339142 12 O 4.896333 5.339952 6.895318 6.892492 5.332762 13 O 4.896286 5.340223 6.895524 6.892513 5.332587 14 C 2.535919 4.531301 5.297243 4.686272 2.854212 15 H 2.818831 5.179847 5.772298 4.920406 2.886707 16 H 2.818913 5.179713 5.772191 4.920428 2.886930 17 C 3.658364 2.838067 4.672013 5.287939 4.529341 18 H 4.278455 2.860675 4.896517 5.755915 5.174668 19 H 4.278361 2.860956 4.896646 5.755869 5.174495 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.670000 2.727099 0.000000 14 C 1.573457 2.679117 2.679097 0.000000 15 H 2.205412 3.423116 2.636750 1.070000 0.000000 16 H 2.205395 2.636756 3.423061 1.070000 1.747303 17 C 1.600000 2.700152 2.700173 2.464697 3.195424 18 H 2.236095 2.672138 3.450423 3.196071 4.072948 19 H 2.236084 3.450426 2.672153 3.196024 3.679055 16 17 18 19 16 H 0.000000 17 C 3.195432 0.000000 18 H 3.679127 1.070000 0.000000 19 H 4.072917 1.070000 1.747303 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 0.676021 -0.694612 -0.000133 2 6 0 0.679509 0.695384 -0.000133 3 6 0 1.871769 1.418972 -0.000133 4 6 0 3.072430 0.689462 -0.000263 5 6 0 3.068941 -0.700497 -0.000380 6 6 0 1.864657 -1.424027 -0.000385 7 1 0 1.891059 2.517714 0.000014 8 1 0 4.029039 1.233030 -0.000283 9 1 0 4.022777 -1.248897 -0.000618 10 1 0 1.878601 -2.522827 -0.000587 11 16 0 -1.652763 -0.001396 0.000211 12 8 0 -2.616708 0.000794 1.363921 13 8 0 -2.617164 0.000648 -1.363178 14 6 0 -0.663434 -1.224913 0.000091 15 1 0 -0.784496 -1.830751 -0.873524 16 1 0 -0.784255 -1.830696 0.873778 17 6 0 -0.642970 1.239699 -0.000004 18 1 0 -0.749419 1.848266 0.873617 19 1 0 -0.749659 1.848139 -0.873685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5239811 0.6810476 0.6184405 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 342.3903288875 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) = 0.217142600426E-01 A.U. after 21 cycles NFock= 20 Conv=0.87D-08 -V/T= 1.0006 ********************************************************************** 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 -- -1.25681 -1.12765 -1.05889 -0.99638 -0.96219 Alpha occ. eigenvalues -- -0.89937 -0.89641 -0.82465 -0.79200 -0.75431 Alpha occ. eigenvalues -- -0.67489 -0.66301 -0.62830 -0.60483 -0.60430 Alpha occ. eigenvalues -- -0.57664 -0.56367 -0.55733 -0.51917 -0.51874 Alpha occ. eigenvalues -- -0.49498 -0.48481 -0.48157 -0.39573 -0.39015 Alpha occ. eigenvalues -- -0.37796 -0.37661 -0.36393 -0.35876 Alpha virt. eigenvalues -- -0.03279 -0.03177 0.01930 0.05299 0.06085 Alpha virt. eigenvalues -- 0.07699 0.09562 0.09905 0.11867 0.12037 Alpha virt. eigenvalues -- 0.13462 0.13685 0.14059 0.14293 0.14675 Alpha virt. eigenvalues -- 0.15288 0.16239 0.17261 0.17944 0.18330 Alpha virt. eigenvalues -- 0.18649 0.18750 0.19110 0.26334 0.26351 Alpha virt. eigenvalues -- 0.27114 0.27839 0.27970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.965472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.966843 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149371 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129335 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131589 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.832418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832523 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.534604 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.989916 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.989917 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.875947 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.725350 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.725349 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.864014 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.729734 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.729735 Mulliken charges: 1 1 C 0.034528 2 C 0.033157 3 C -0.149371 4 C -0.129335 5 C -0.131589 6 C -0.147473 7 H 0.167582 8 H 0.159666 9 H 0.159923 10 H 0.167477 11 S 2.465396 12 O -0.989916 13 O -0.989917 14 C -0.875947 15 H 0.274650 16 H 0.274651 17 C -0.864014 18 H 0.270266 19 H 0.270265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034528 2 C 0.033157 3 C 0.018210 4 C 0.030331 5 C 0.028334 6 C 0.020004 11 S 2.465396 12 O -0.989916 13 O -0.989917 14 C -0.326646 17 C -0.323482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.3324 Y= -0.0767 Z= -0.0016 Tot= 10.3327 N-N= 3.423903288875D+02 E-N=-6.120377603421D+02 KE=-3.429134310053D+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 -0.015087903 0.063036229 0.000017413 2 6 0.011519725 0.069577359 -0.000003125 3 6 -0.000013130 0.008261526 -0.000000940 4 6 0.011851036 0.002841595 -0.000002913 5 6 -0.011781254 0.002780213 0.000017264 6 6 -0.000429785 0.006611006 -0.000005084 7 1 -0.005861661 -0.001579474 0.000004390 8 1 -0.002057222 -0.003603093 -0.000000842 9 1 0.002046349 -0.003629915 -0.000005851 10 1 0.005835970 -0.001598087 -0.000004946 11 16 0.017800846 -0.321588284 -0.000052395 12 8 0.000220825 0.081888545 0.098759780 13 8 0.000233197 0.081921541 -0.098732226 14 6 -0.075222574 0.030655544 0.000005707 15 1 -0.032116560 -0.005991841 0.025098495 16 1 -0.032115283 -0.005980831 -0.025102394 17 6 0.064140491 0.011956254 0.000005400 18 1 0.030520065 -0.007777332 -0.024107386 19 1 0.030516867 -0.007780955 0.024109654 ------------------------------------------------------------------- Cartesian Forces: Max 0.321588284 RMS 0.053597028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132705942 RMS 0.027946288 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01856 0.01979 0.02070 0.02073 0.02091 Eigenvalues --- 0.02093 0.02118 0.02137 0.02162 0.02892 Eigenvalues --- 0.04791 0.06046 0.07209 0.07378 0.07439 Eigenvalues --- 0.09151 0.09371 0.09398 0.10245 0.11148 Eigenvalues --- 0.11865 0.15337 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22577 0.23464 0.24122 Eigenvalues --- 0.24675 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39092 0.39757 0.39757 0.41111 0.41572 Eigenvalues --- 0.44763 0.45818 0.46048 0.46945 0.49672 Eigenvalues --- 0.54523 RFO step: Lambda=-1.47413980D-01 EMin= 1.85555724D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.03501303 RMS(Int)= 0.00020010 Iteration 2 RMS(Cart)= 0.00020688 RMS(Int)= 0.00005235 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62672 0.04973 0.00000 0.04374 0.04357 2.67029 R2 2.63541 0.00190 0.00000 0.00209 0.00208 2.63748 R3 2.72236 0.07584 0.00000 0.08193 0.08186 2.80422 R4 2.63552 0.00325 0.00000 0.00338 0.00338 2.63889 R5 2.70253 0.08624 0.00000 0.08991 0.08985 2.79238 R6 2.65490 -0.00184 0.00000 -0.00208 -0.00207 2.65282 R7 2.07664 -0.00588 0.00000 -0.00723 -0.00723 2.06942 R8 2.62665 0.00743 0.00000 0.00671 0.00673 2.63338 R9 2.07919 -0.00415 0.00000 -0.00511 -0.00511 2.07408 R10 2.65491 -0.00195 0.00000 -0.00217 -0.00217 2.65275 R11 2.07917 -0.00417 0.00000 -0.00513 -0.00513 2.07404 R12 2.07660 -0.00586 0.00000 -0.00719 -0.00719 2.06941 R13 3.15584 -0.12791 0.00000 -0.13989 -0.13989 3.01595 R14 3.15584 -0.12791 0.00000 -0.13989 -0.13989 3.01595 R15 2.97340 0.13271 0.00000 0.11394 0.11406 3.08746 R16 3.02356 0.11048 0.00000 0.10282 0.10294 3.12650 R17 2.02201 0.03935 0.00000 0.04513 0.04513 2.06714 R18 2.02201 0.03935 0.00000 0.04513 0.04513 2.06714 R19 2.02201 0.03782 0.00000 0.04337 0.04337 2.06538 R20 2.02201 0.03782 0.00000 0.04337 0.04337 2.06538 A1 2.11869 -0.00746 0.00000 -0.00782 -0.00777 2.11092 A2 1.95028 0.01269 0.00000 0.01132 0.01113 1.96141 A3 2.21422 -0.00523 0.00000 -0.00350 -0.00337 2.21085 A4 2.11879 -0.00898 0.00000 -0.00951 -0.00946 2.10933 A5 1.95874 0.01267 0.00000 0.01007 0.00988 1.96862 A6 2.20566 -0.00368 0.00000 -0.00055 -0.00042 2.20524 A7 2.05013 0.00616 0.00000 0.00817 0.00814 2.05827 A8 2.13383 -0.00463 0.00000 -0.00709 -0.00707 2.12676 A9 2.09922 -0.00153 0.00000 -0.00108 -0.00107 2.09816 A10 2.11427 0.00221 0.00000 0.00070 0.00068 2.11495 A11 2.07888 -0.00111 0.00000 -0.00035 -0.00035 2.07854 A12 2.09003 -0.00111 0.00000 -0.00035 -0.00034 2.08970 A13 2.11431 0.00217 0.00000 0.00065 0.00063 2.11494 A14 2.09008 -0.00106 0.00000 -0.00028 -0.00027 2.08981 A15 2.07880 -0.00111 0.00000 -0.00038 -0.00037 2.07843 A16 2.05019 0.00590 0.00000 0.00781 0.00777 2.05796 A17 2.13389 -0.00452 0.00000 -0.00694 -0.00692 2.12696 A18 2.09911 -0.00138 0.00000 -0.00087 -0.00085 2.09826 A19 1.91063 0.00703 0.00000 0.01933 0.01939 1.93002 A20 1.94337 0.00006 0.00000 -0.00424 -0.00434 1.93903 A21 1.94269 -0.00023 0.00000 -0.00480 -0.00489 1.93780 A22 1.94334 0.00007 0.00000 -0.00424 -0.00434 1.93901 A23 1.94272 -0.00023 0.00000 -0.00480 -0.00489 1.93782 A24 1.77864 -0.00773 0.00000 -0.00340 -0.00317 1.77546 A25 1.87378 -0.00985 0.00000 -0.00937 -0.00930 1.86448 A26 1.88967 0.00400 0.00000 0.00543 0.00543 1.89510 A27 1.88969 0.00399 0.00000 0.00542 0.00542 1.89512 A28 1.94895 0.00544 0.00000 0.00971 0.00971 1.95865 A29 1.94892 0.00544 0.00000 0.00971 0.00971 1.95863 A30 1.91063 -0.00896 0.00000 -0.02065 -0.02064 1.88999 A31 1.86334 -0.00777 0.00000 -0.00861 -0.00854 1.85480 A32 1.88446 0.00477 0.00000 0.00883 0.00882 1.89328 A33 1.88447 0.00477 0.00000 0.00883 0.00881 1.89329 A34 1.95873 0.00332 0.00000 0.00555 0.00555 1.96428 A35 1.95872 0.00332 0.00000 0.00555 0.00555 1.96426 A36 1.91063 -0.00808 0.00000 -0.01921 -0.01920 1.89143 D1 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D3 3.14143 0.00000 0.00000 0.00001 0.00001 3.14143 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D8 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.10666 0.00311 0.00000 0.00928 0.00928 2.11595 D11 -2.10659 -0.00312 0.00000 -0.00928 -0.00928 -2.11587 D12 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D13 -1.03488 0.00311 0.00000 0.00927 0.00928 -1.02560 D14 1.03505 -0.00312 0.00000 -0.00928 -0.00929 1.02576 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D19 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D20 2.10957 0.00219 0.00000 0.00657 0.00657 2.11614 D21 -2.10941 -0.00219 0.00000 -0.00657 -0.00657 -2.11598 D22 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D23 -1.03192 0.00219 0.00000 0.00657 0.00656 -1.02535 D24 1.03229 -0.00219 0.00000 -0.00658 -0.00658 1.02571 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D35 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D36 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D37 -2.07275 0.00458 0.00000 0.00943 0.00940 -2.06335 D38 2.14170 0.00272 0.00000 0.00310 0.00307 2.14477 D39 -0.00399 0.00643 0.00000 0.01576 0.01573 0.01173 D40 2.07279 -0.00458 0.00000 -0.00943 -0.00940 2.06339 D41 0.00406 -0.00643 0.00000 -0.01576 -0.01573 -0.01168 D42 -2.14164 -0.00273 0.00000 -0.00310 -0.00307 -2.14471 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -2.06872 -0.00185 0.00000 -0.00633 -0.00633 -2.07505 D45 2.06877 0.00185 0.00000 0.00633 0.00633 2.07510 D46 2.07319 -0.00436 0.00000 -0.00903 -0.00900 2.06419 D47 0.01177 -0.00718 0.00000 -0.01750 -0.01747 -0.00571 D48 -2.14856 -0.00155 0.00000 -0.00056 -0.00052 -2.14909 D49 -2.07328 0.00437 0.00000 0.00903 0.00900 -2.06428 D50 2.14849 0.00155 0.00000 0.00056 0.00052 2.14901 D51 -0.01184 0.00718 0.00000 0.01750 0.01747 0.00563 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.06147 -0.00281 0.00000 -0.00847 -0.00848 -2.06995 D54 2.06138 0.00281 0.00000 0.00847 0.00847 2.06985 Item Value Threshold Converged? Maximum Force 0.132706 0.000450 NO RMS Force 0.027946 0.000300 NO Maximum Displacement 0.125393 0.001800 NO RMS Displacement 0.035072 0.001200 NO Predicted change in Energy=-6.846735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149332 -0.819628 0.000001 2 6 0 -1.736275 -0.819789 -0.000001 3 6 0 -1.019937 0.378922 0.000003 4 6 0 -1.747312 1.579596 0.000137 5 6 0 -3.140834 1.578870 0.000254 6 6 0 -3.866923 0.377465 0.000250 7 1 0 0.074987 0.397887 -0.000138 8 1 0 -1.203506 2.532958 0.000158 9 1 0 -3.685735 2.531582 0.000484 10 1 0 -4.961862 0.395157 0.000443 11 16 0 -2.448649 -3.224649 -0.000351 12 8 0 -2.448650 -4.133188 -1.312481 13 8 0 -2.448783 -4.133623 1.311477 14 6 0 -3.714509 -2.191717 -0.000225 15 1 0 -4.344401 -2.309379 0.886326 16 1 0 -4.344349 -2.309131 -0.886846 17 6 0 -1.163962 -2.182121 -0.000133 18 1 0 -0.534070 -2.293121 -0.886394 19 1 0 -0.534196 -2.293360 0.886187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413057 0.000000 3 C 2.443532 1.396442 0.000000 4 C 2.778838 2.399411 1.403814 0.000000 5 C 2.398513 2.779631 2.436818 1.393522 0.000000 6 C 1.395697 2.443988 2.846986 2.436774 1.403773 7 H 3.446531 2.182523 1.095088 2.171914 3.425818 8 H 3.876349 3.394814 2.161844 1.097554 2.159520 9 H 3.393868 3.877123 3.426430 2.159574 1.097532 10 H 2.181964 3.446811 3.941959 3.425817 2.171938 11 S 2.505011 2.508152 3.876460 4.855167 4.853134 12 O 3.632250 3.634376 4.911515 5.903452 5.901694 13 O 3.632258 3.634438 4.911683 5.903605 5.901764 14 C 1.483931 2.407404 3.724098 4.253548 3.813977 15 H 2.105497 3.131577 4.366302 4.759657 4.165594 16 H 2.105512 3.131562 4.366216 4.759573 4.165566 17 C 2.407921 1.477664 2.565090 3.806681 4.248891 18 H 3.129932 2.098022 2.856848 4.154014 4.751176 19 H 3.129879 2.098031 2.856984 4.154097 4.751168 6 7 8 9 10 6 C 0.000000 7 H 3.941963 0.000000 8 H 3.426360 2.488589 0.000000 9 H 2.161723 4.323851 2.482230 0.000000 10 H 1.095082 5.036850 4.323821 2.488535 0.000000 11 S 3.871269 4.414918 5.890706 5.887662 4.406726 12 O 4.907214 5.349919 6.907309 6.904594 5.342838 13 O 4.907174 5.350171 6.907502 6.904615 5.342680 14 C 2.573698 4.589807 5.350485 4.723386 2.871899 15 H 2.869189 5.257956 5.839413 4.965224 2.912140 16 H 2.869263 5.257825 5.839306 4.965241 2.912349 17 C 3.722564 2.862068 4.715246 5.345871 4.589816 18 H 4.361889 2.897917 4.952289 5.830721 5.255346 19 H 4.361795 2.898186 4.952410 5.830671 5.255177 11 12 13 14 15 11 S 0.000000 12 O 1.595972 0.000000 13 O 1.595972 2.623958 0.000000 14 C 1.633815 2.663405 2.663386 0.000000 15 H 2.284249 3.428543 2.664956 1.093884 0.000000 16 H 2.284234 2.664962 3.428494 1.093883 1.773172 17 C 1.654474 2.679429 2.679449 2.550566 3.304119 18 H 2.306171 2.689426 3.447348 3.303146 4.202550 19 H 2.306161 3.447353 2.689439 3.303097 3.810239 16 17 18 19 16 H 0.000000 17 C 3.304127 0.000000 18 H 3.810312 1.092951 0.000000 19 H 4.202518 1.092951 1.772581 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 0.698196 -0.705830 -0.000135 2 6 0 0.700270 0.707226 -0.000132 3 6 0 1.900113 1.421667 -0.000136 4 6 0 3.099635 0.692393 -0.000270 5 6 0 3.096704 -0.701126 -0.000387 6 6 0 1.894152 -1.425313 -0.000383 7 1 0 1.920810 2.516560 0.000005 8 1 0 4.053856 1.234691 -0.000291 9 1 0 4.048553 -1.247533 -0.000617 10 1 0 1.910113 -2.520279 -0.000576 11 16 0 -1.705713 -0.001343 0.000218 12 8 0 -2.614252 0.000093 1.312348 13 8 0 -2.614687 -0.000039 -1.311610 14 6 0 -0.674785 -1.268836 0.000092 15 1 0 -0.793443 -1.898541 -0.886459 16 1 0 -0.793195 -1.898489 0.886713 17 6 0 -0.661155 1.281694 0.000000 18 1 0 -0.771159 1.911760 0.886261 19 1 0 -0.771397 1.911634 -0.886320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5262857 0.6723987 0.6051055 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 340.8299808236 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000281 Ang= -0.03 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) = -0.484268735410E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9986 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 -0.002736646 0.021918815 0.000010479 2 6 0.001913405 0.025673693 -0.000007532 3 6 -0.002843987 -0.000934755 -0.000000947 4 6 0.005602108 0.002679586 -0.000002234 5 6 -0.005536818 0.002742553 0.000015040 6 6 0.002294999 -0.001407493 -0.000005850 7 1 -0.003935152 -0.001468143 0.000003852 8 1 -0.001669398 -0.002643543 -0.000000703 9 1 0.001670022 -0.002643973 -0.000005147 10 1 0.003906311 -0.001441145 -0.000004397 11 16 0.011029620 -0.219507770 -0.000035681 12 8 0.000142104 0.063410652 0.074979565 13 8 0.000151339 0.063435603 -0.074958345 14 6 -0.040792977 0.037807925 0.000007601 15 1 -0.016952945 -0.003266225 0.010145578 16 1 -0.016952648 -0.003260087 -0.010147703 17 6 0.032475147 0.027758097 0.000005287 18 1 0.016118234 -0.004426742 -0.009804810 19 1 0.016117280 -0.004427047 0.009805946 ------------------------------------------------------------------- Cartesian Forces: Max 0.219507770 RMS 0.036360993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097742282 RMS 0.017277622 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.01D-02 DEPred=-6.85D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1087D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01854 0.01979 0.02064 0.02073 0.02090 Eigenvalues --- 0.02093 0.02118 0.02137 0.02162 0.02890 Eigenvalues --- 0.04776 0.06056 0.07225 0.07417 0.07426 Eigenvalues --- 0.09116 0.09330 0.09377 0.10236 0.11153 Eigenvalues --- 0.11779 0.15257 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22473 0.23186 0.24116 Eigenvalues --- 0.24669 0.26400 0.33654 0.33662 0.33804 Eigenvalues --- 0.33815 0.37230 0.37230 0.37230 0.37317 Eigenvalues --- 0.37708 0.39757 0.40731 0.41584 0.44451 Eigenvalues --- 0.44942 0.45815 0.46267 0.46933 0.52170 Eigenvalues --- 0.62892 RFO step: Lambda=-3.88345022D-02 EMin= 1.85407543D-02 Quartic linear search produced a step of 1.66104. Iteration 1 RMS(Cart)= 0.04783368 RMS(Int)= 0.02859173 Iteration 2 RMS(Cart)= 0.02628410 RMS(Int)= 0.00162297 Iteration 3 RMS(Cart)= 0.00154241 RMS(Int)= 0.00041312 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67029 0.01705 0.07237 -0.05935 0.01192 2.68221 R2 2.63748 -0.00418 0.00345 -0.02848 -0.02509 2.61239 R3 2.80422 0.02427 0.13598 -0.10109 0.03447 2.83869 R4 2.63889 -0.00402 0.00561 -0.03165 -0.02609 2.61280 R5 2.79238 0.02910 0.14925 -0.10349 0.04535 2.83773 R6 2.65282 -0.00138 -0.00344 -0.00058 -0.00396 2.64886 R7 2.06942 -0.00396 -0.01200 -0.00563 -0.01763 2.05178 R8 2.63338 0.00112 0.01117 -0.01157 -0.00029 2.63309 R9 2.07408 -0.00312 -0.00849 -0.00630 -0.01478 2.05929 R10 2.65275 -0.00138 -0.00360 -0.00002 -0.00357 2.64918 R11 2.07404 -0.00312 -0.00852 -0.00624 -0.01476 2.05928 R12 2.06941 -0.00393 -0.01195 -0.00551 -0.01746 2.05195 R13 3.01595 -0.09774 -0.23237 -0.17541 -0.40777 2.60818 R14 3.01595 -0.09774 -0.23237 -0.17541 -0.40777 2.60818 R15 3.08746 0.07586 0.18946 0.02541 0.21563 3.30309 R16 3.12650 0.06216 0.17099 0.01886 0.19062 3.31712 R17 2.06714 0.01834 0.07497 -0.01740 0.05757 2.12471 R18 2.06714 0.01834 0.07497 -0.01740 0.05757 2.12471 R19 2.06538 0.01769 0.07204 -0.01628 0.05576 2.12114 R20 2.06538 0.01769 0.07204 -0.01628 0.05576 2.12114 A1 2.11092 -0.00332 -0.01290 0.00315 -0.00952 2.10140 A2 1.96141 0.01044 0.01849 0.02321 0.04069 2.00210 A3 2.21085 -0.00712 -0.00559 -0.02636 -0.03116 2.17969 A4 2.10933 -0.00397 -0.01571 0.00522 -0.01026 2.09907 A5 1.96862 0.01028 0.01641 0.02009 0.03549 2.00411 A6 2.20524 -0.00631 -0.00070 -0.02532 -0.02523 2.18000 A7 2.05827 0.00450 0.01352 0.00893 0.02225 2.08052 A8 2.12676 -0.00370 -0.01175 -0.01266 -0.02431 2.10245 A9 2.09816 -0.00080 -0.00177 0.00373 0.00205 2.10021 A10 2.11495 -0.00070 0.00114 -0.01299 -0.01188 2.10308 A11 2.07854 0.00049 -0.00057 0.00842 0.00786 2.08640 A12 2.08970 0.00020 -0.00056 0.00457 0.00402 2.09371 A13 2.11494 -0.00078 0.00105 -0.01317 -0.01216 2.10279 A14 2.08981 0.00025 -0.00044 0.00454 0.00411 2.09392 A15 2.07843 0.00053 -0.00061 0.00864 0.00805 2.08648 A16 2.05796 0.00427 0.01291 0.00886 0.02156 2.07952 A17 2.12696 -0.00356 -0.01150 -0.01220 -0.02359 2.10337 A18 2.09826 -0.00071 -0.00141 0.00333 0.00203 2.10029 A19 1.93002 0.00631 0.03221 0.05813 0.09114 2.02116 A20 1.93903 0.00026 -0.00720 -0.00890 -0.01751 1.92152 A21 1.93780 0.00008 -0.00813 -0.00886 -0.01836 1.91944 A22 1.93901 0.00026 -0.00720 -0.00889 -0.01750 1.92151 A23 1.93782 0.00008 -0.00813 -0.00887 -0.01837 1.91945 A24 1.77546 -0.00812 -0.00527 -0.03077 -0.03526 1.74020 A25 1.86448 -0.00726 -0.01545 -0.00835 -0.02315 1.84133 A26 1.89510 0.00311 0.00902 0.00943 0.01841 1.91351 A27 1.89512 0.00311 0.00901 0.00942 0.01839 1.91351 A28 1.95865 0.00366 0.01612 0.00699 0.02309 1.98174 A29 1.95863 0.00366 0.01613 0.00700 0.02310 1.98173 A30 1.88999 -0.00611 -0.03429 -0.02352 -0.05769 1.83231 A31 1.85480 -0.00535 -0.01418 -0.00419 -0.01776 1.83704 A32 1.89328 0.00330 0.01465 0.00955 0.02405 1.91733 A33 1.89329 0.00330 0.01464 0.00954 0.02404 1.91733 A34 1.96428 0.00226 0.00922 0.00453 0.01370 1.97798 A35 1.96426 0.00226 0.00922 0.00454 0.01370 1.97797 A36 1.89143 -0.00547 -0.03190 -0.02262 -0.05444 1.83699 D1 -0.00020 0.00000 0.00002 0.00005 0.00006 -0.00014 D2 3.14148 0.00000 0.00001 0.00002 0.00003 3.14151 D3 3.14143 0.00000 0.00001 0.00003 0.00004 3.14147 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00020 0.00000 -0.00002 -0.00006 -0.00008 0.00012 D6 -3.14139 0.00000 -0.00002 -0.00006 -0.00008 -3.14147 D7 -3.14144 0.00000 -0.00001 -0.00004 -0.00005 -3.14150 D8 0.00015 0.00000 -0.00001 -0.00004 -0.00005 0.00010 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.11595 0.00192 0.01542 0.00879 0.02425 2.14019 D11 -2.11587 -0.00192 -0.01542 -0.00879 -0.02426 -2.14013 D12 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D13 -1.02560 0.00191 0.01541 0.00877 0.02422 -1.00138 D14 1.02576 -0.00192 -0.01543 -0.00881 -0.02428 1.00148 D15 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00008 D16 -3.14144 0.00000 -0.00001 -0.00004 -0.00006 -3.14150 D17 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14157 D18 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D19 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.11614 0.00144 0.01091 0.00820 0.01913 2.13527 D21 -2.11598 -0.00144 -0.01091 -0.00819 -0.01913 -2.13511 D22 -3.14142 0.00000 -0.00001 -0.00003 -0.00004 -3.14146 D23 -1.02535 0.00143 0.01090 0.00817 0.01909 -1.00627 D24 1.02571 -0.00144 -0.01092 -0.00823 -0.01917 1.00654 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D28 -0.00006 0.00000 0.00001 0.00004 0.00005 -0.00002 D29 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 D30 3.14146 0.00000 0.00002 0.00005 0.00007 3.14153 D31 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D32 -0.00012 0.00000 0.00002 0.00005 0.00006 -0.00006 D33 -0.00010 0.00000 0.00002 0.00005 0.00006 -0.00004 D34 3.14149 0.00000 0.00002 0.00005 0.00006 3.14155 D35 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D36 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D37 -2.06335 0.00426 0.01561 0.03112 0.04627 -2.01707 D38 2.14477 0.00297 0.00510 0.02089 0.02551 2.17028 D39 0.01173 0.00554 0.02612 0.04133 0.06702 0.07876 D40 2.06339 -0.00426 -0.01561 -0.03112 -0.04628 2.01711 D41 -0.01168 -0.00554 -0.02613 -0.04134 -0.06705 -0.07872 D42 -2.14471 -0.00297 -0.00510 -0.02091 -0.02553 -2.17024 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.07505 -0.00129 -0.01052 -0.01022 -0.02077 -2.09582 D45 2.07510 0.00129 0.01051 0.01021 0.02075 2.09585 D46 2.06419 -0.00412 -0.01494 -0.03110 -0.04557 2.01862 D47 -0.00571 -0.00602 -0.02903 -0.04262 -0.07123 -0.07694 D48 -2.14909 -0.00222 -0.00087 -0.01959 -0.01993 -2.16902 D49 -2.06428 0.00412 0.01494 0.03110 0.04557 -2.01871 D50 2.14901 0.00222 0.00086 0.01958 0.01991 2.16892 D51 0.00563 0.00602 0.02902 0.04261 0.07121 0.07683 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.06995 -0.00190 -0.01408 -0.01152 -0.02565 -2.09561 D54 2.06985 0.00190 0.01408 0.01151 0.02564 2.09550 Item Value Threshold Converged? Maximum Force 0.097742 0.000450 NO RMS Force 0.017278 0.000300 NO Maximum Displacement 0.269830 0.001800 NO RMS Displacement 0.063006 0.001200 NO Predicted change in Energy=-5.872868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151625 -0.824267 0.000000 2 6 0 -1.732263 -0.823479 -0.000024 3 6 0 -1.036021 0.371060 0.000007 4 6 0 -1.748688 1.578089 0.000164 5 6 0 -3.142058 1.576592 0.000279 6 6 0 -3.851864 0.367685 0.000221 7 1 0 0.049728 0.375339 -0.000097 8 1 0 -1.205483 2.522780 0.000195 9 1 0 -3.687487 2.519991 0.000460 10 1 0 -4.937706 0.369226 0.000352 11 16 0 -2.443422 -3.316978 -0.000362 12 8 0 -2.442068 -4.050179 -1.169693 13 8 0 -2.442131 -4.050553 1.168735 14 6 0 -3.778857 -2.189221 -0.000206 15 1 0 -4.455367 -2.294293 0.891675 16 1 0 -4.455343 -2.294033 -0.892137 17 6 0 -1.100985 -2.186005 -0.000156 18 1 0 -0.428278 -2.294402 -0.892139 19 1 0 -0.428381 -2.294621 0.891877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419362 0.000000 3 C 2.429936 1.382633 0.000000 4 C 2.782005 2.401624 1.401718 0.000000 5 C 2.400879 2.783498 2.426665 1.393371 0.000000 6 C 1.382420 2.431373 2.815844 2.426608 1.401885 7 H 3.418730 2.147709 1.085758 2.163541 3.410353 8 H 3.871717 3.387469 2.158383 1.089730 2.155365 9 H 3.386918 3.873202 3.412942 2.155486 1.089722 10 H 2.148141 3.420147 3.901685 3.410452 2.163812 11 S 2.591363 2.592930 3.947455 4.944122 4.943190 12 O 3.504021 3.504789 4.784613 5.790228 5.789592 13 O 3.504032 3.504842 4.784739 5.790340 5.789642 14 C 1.502171 2.460447 3.752091 4.279511 3.819275 15 H 2.157731 3.220826 4.426184 4.807937 4.183673 16 H 2.157730 3.220801 4.426105 4.807859 4.183642 17 C 2.461596 1.501662 2.557890 3.819414 4.280551 18 H 3.220842 2.158671 2.875755 4.187586 4.810989 19 H 3.220783 2.158670 2.875850 4.187631 4.810955 6 7 8 9 10 6 C 0.000000 7 H 3.901599 0.000000 8 H 3.412882 2.487379 0.000000 9 H 2.158574 4.308864 2.482006 0.000000 10 H 1.085843 4.987437 4.308977 2.487738 0.000000 11 S 3.944674 4.455221 5.969528 5.968075 4.450793 12 O 4.782650 5.211738 6.789814 6.788775 5.208489 13 O 4.782635 5.211914 6.789955 6.788802 5.208403 14 C 2.557948 4.608148 5.368911 4.710098 2.808662 15 H 2.871417 5.312069 5.878833 4.955930 2.849815 16 H 2.871451 5.311962 5.878736 4.955922 2.849940 17 C 3.753487 2.807957 4.709944 5.369953 4.609732 18 H 4.427635 2.855126 4.960398 5.881969 5.312852 19 H 4.427545 2.855327 4.960478 5.881912 5.312712 11 12 13 14 15 11 S 0.000000 12 O 1.380189 0.000000 13 O 1.380189 2.338428 0.000000 14 C 1.747920 2.572522 2.572512 0.000000 15 H 2.426837 3.374277 2.685950 1.124348 0.000000 16 H 2.426831 2.685957 3.374253 1.124348 1.783812 17 C 1.755345 2.577104 2.577114 2.677874 3.472603 18 H 2.429348 2.686101 3.374443 3.468859 4.404479 19 H 2.429340 3.374461 2.686100 3.468806 4.026986 16 17 18 19 16 H 0.000000 17 C 3.472610 0.000000 18 H 4.027065 1.122460 0.000000 19 H 4.404445 1.122460 1.784016 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 0.699235 -0.708512 -0.000131 2 6 0 0.699490 0.710850 -0.000108 3 6 0 1.893767 1.407541 -0.000139 4 6 0 3.101064 0.695328 -0.000295 5 6 0 3.100091 -0.698043 -0.000411 6 6 0 1.891451 -1.408302 -0.000352 7 1 0 1.897638 2.493292 -0.000034 8 1 0 4.045551 1.238889 -0.000326 9 1 0 4.043695 -1.243117 -0.000591 10 1 0 1.893400 -2.494144 -0.000484 11 16 0 -1.793742 -0.001246 0.000231 12 8 0 -2.526943 -0.000167 1.169562 13 8 0 -2.527317 -0.000231 -1.168866 14 6 0 -0.665482 -1.336257 0.000075 15 1 0 -0.770301 -2.012807 -0.891807 16 1 0 -0.770040 -2.012783 0.892006 17 6 0 -0.663273 1.341616 0.000025 18 1 0 -0.771923 2.014282 0.892007 19 1 0 -0.772142 2.014179 -0.892009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6150400 0.6873078 0.6054747 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 343.0273770604 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000547 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896309814302E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9974 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 0.000487178 -0.013293667 0.000002027 2 6 -0.000167088 -0.012719028 -0.000007150 3 6 0.004668619 0.003980934 0.000001207 4 6 -0.000477463 0.003872922 -0.000000925 5 6 0.000374793 0.003766872 0.000005491 6 6 -0.004549073 0.004213837 -0.000001145 7 1 0.001820338 0.000539204 0.000001446 8 1 0.000067033 -0.000047228 -0.000000016 9 1 -0.000056881 -0.000060318 -0.000001589 10 1 -0.001728050 0.000516027 -0.000001899 11 16 0.002151730 0.043065101 0.000007123 12 8 0.000040422 -0.035183911 -0.072625511 13 8 0.000037735 -0.035206894 0.072614232 14 6 -0.017302328 0.022512977 0.000004805 15 1 0.003477078 -0.001669789 -0.006554013 16 1 0.003476604 -0.001670630 0.006553449 17 6 0.013727015 0.020392780 0.000003106 18 1 -0.003024437 -0.001505879 0.006204408 19 1 -0.003023225 -0.001503310 -0.006205046 ------------------------------------------------------------------- Cartesian Forces: Max 0.072625511 RMS 0.017250078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080221063 RMS 0.011312259 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.12D-02 DEPred=-5.87D-02 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 8.4853D-01 2.1175D+00 Trust test= 7.02D-01 RLast= 7.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01853 0.01983 0.02054 0.02073 0.02089 Eigenvalues --- 0.02092 0.02117 0.02137 0.02161 0.02873 Eigenvalues --- 0.04714 0.06081 0.07102 0.07369 0.07671 Eigenvalues --- 0.08977 0.09260 0.09317 0.10383 0.11175 Eigenvalues --- 0.11325 0.14723 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22456 0.23165 0.24108 Eigenvalues --- 0.24664 0.33559 0.33654 0.33790 0.33804 Eigenvalues --- 0.35611 0.37230 0.37230 0.37230 0.37694 Eigenvalues --- 0.37867 0.39757 0.41443 0.41516 0.44851 Eigenvalues --- 0.45810 0.46281 0.46650 0.50841 0.52340 Eigenvalues --- 0.59460 RFO step: Lambda=-1.11475716D-02 EMin= 1.85285345D-02 Quartic linear search produced a step of -0.26128. Iteration 1 RMS(Cart)= 0.02301155 RMS(Int)= 0.00057288 Iteration 2 RMS(Cart)= 0.00052932 RMS(Int)= 0.00005509 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68221 0.00409 -0.00311 0.00457 0.00155 2.68376 R2 2.61239 0.00957 0.00656 0.00786 0.01443 2.62682 R3 2.83869 -0.00425 -0.00901 0.00013 -0.00885 2.82984 R4 2.61280 0.00951 0.00682 0.00747 0.01430 2.62710 R5 2.83773 -0.00425 -0.01185 0.00269 -0.00913 2.82860 R6 2.64886 0.00422 0.00103 0.00582 0.00684 2.65571 R7 2.05178 0.00182 0.00461 -0.00133 0.00328 2.05507 R8 2.63309 0.00146 0.00007 0.00240 0.00245 2.63554 R9 2.05929 -0.00001 0.00386 -0.00434 -0.00048 2.05881 R10 2.64918 0.00412 0.00093 0.00579 0.00671 2.65589 R11 2.05928 -0.00002 0.00386 -0.00437 -0.00051 2.05876 R12 2.05195 0.00173 0.00456 -0.00147 0.00309 2.05504 R13 2.60818 0.08022 0.10654 0.03031 0.13685 2.74503 R14 2.60818 0.08022 0.10654 0.03031 0.13685 2.74503 R15 3.30309 0.01718 -0.05634 0.07992 0.02353 3.32662 R16 3.31712 0.01444 -0.04980 0.07308 0.02323 3.34035 R17 2.12471 -0.00714 -0.01504 0.00281 -0.01223 2.11248 R18 2.12471 -0.00713 -0.01504 0.00281 -0.01223 2.11248 R19 2.12114 -0.00660 -0.01457 0.00332 -0.01125 2.10989 R20 2.12114 -0.00660 -0.01457 0.00332 -0.01125 2.10989 A1 2.10140 -0.00139 0.00249 -0.00479 -0.00231 2.09909 A2 2.00210 0.00246 -0.01063 0.01144 0.00092 2.00302 A3 2.17969 -0.00107 0.00814 -0.00665 0.00139 2.18107 A4 2.09907 -0.00117 0.00268 -0.00399 -0.00132 2.09775 A5 2.00411 0.00237 -0.00927 0.00855 -0.00061 2.00351 A6 2.18000 -0.00120 0.00659 -0.00456 0.00192 2.18193 A7 2.08052 0.00073 -0.00581 0.00772 0.00193 2.08245 A8 2.10245 0.00018 0.00635 -0.00649 -0.00015 2.10230 A9 2.10021 -0.00091 -0.00054 -0.00123 -0.00178 2.09843 A10 2.10308 0.00047 0.00310 -0.00350 -0.00041 2.10267 A11 2.08640 -0.00032 -0.00205 0.00209 0.00004 2.08644 A12 2.09371 -0.00015 -0.00105 0.00141 0.00037 2.09408 A13 2.10279 0.00051 0.00318 -0.00341 -0.00024 2.10254 A14 2.09392 -0.00017 -0.00107 0.00134 0.00027 2.09419 A15 2.08648 -0.00034 -0.00210 0.00207 -0.00003 2.08645 A16 2.07952 0.00084 -0.00563 0.00796 0.00235 2.08187 A17 2.10337 0.00011 0.00616 -0.00656 -0.00040 2.10297 A18 2.10029 -0.00095 -0.00053 -0.00140 -0.00195 2.09835 A19 2.02116 0.00550 -0.02381 0.07998 0.05622 2.07739 A20 1.92152 -0.00049 0.00458 -0.01745 -0.01291 1.90860 A21 1.91944 -0.00044 0.00480 -0.01696 -0.01222 1.90722 A22 1.92151 -0.00049 0.00457 -0.01745 -0.01291 1.90860 A23 1.91945 -0.00044 0.00480 -0.01696 -0.01222 1.90723 A24 1.74020 -0.00524 0.00921 -0.02796 -0.01893 1.72127 A25 1.84133 -0.00017 0.00605 0.00282 0.00883 1.85016 A26 1.91351 0.00147 -0.00481 0.01659 0.01175 1.92526 A27 1.91351 0.00147 -0.00480 0.01657 0.01174 1.92525 A28 1.98174 -0.00095 -0.00603 0.00187 -0.00433 1.97741 A29 1.98173 -0.00095 -0.00604 0.00187 -0.00433 1.97740 A30 1.83231 -0.00066 0.01507 -0.03740 -0.02244 1.80986 A31 1.83704 0.00058 0.00464 0.00516 0.00978 1.84681 A32 1.91733 0.00110 -0.00628 0.01938 0.01310 1.93043 A33 1.91733 0.00110 -0.00628 0.01937 0.01309 1.93042 A34 1.97798 -0.00098 -0.00358 -0.00188 -0.00564 1.97234 A35 1.97797 -0.00098 -0.00358 -0.00187 -0.00564 1.97232 A36 1.83699 -0.00066 0.01422 -0.03744 -0.02336 1.81363 D1 -0.00014 0.00000 -0.00002 0.00011 0.00009 -0.00004 D2 3.14151 0.00000 -0.00001 0.00005 0.00004 3.14155 D3 3.14147 0.00000 -0.00001 0.00007 0.00006 3.14153 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00012 0.00000 0.00002 -0.00013 -0.00011 0.00001 D6 -3.14147 0.00000 0.00002 -0.00013 -0.00011 -3.14158 D7 -3.14150 0.00000 0.00001 -0.00008 -0.00007 -3.14157 D8 0.00010 0.00000 0.00001 -0.00008 -0.00007 0.00003 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D10 2.14019 -0.00042 -0.00634 0.01318 0.00689 2.14708 D11 -2.14013 0.00042 0.00634 -0.01319 -0.00690 -2.14702 D12 -3.14155 0.00000 0.00001 -0.00005 -0.00004 -3.14159 D13 -1.00138 -0.00042 -0.00633 0.01313 0.00685 -0.99453 D14 1.00148 0.00042 0.00634 -0.01323 -0.00693 0.99455 D15 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00004 D16 -3.14150 0.00000 0.00001 -0.00009 -0.00008 -3.14158 D17 -3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14155 D18 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.13527 -0.00023 -0.00500 0.01153 0.00659 2.14186 D21 -2.13511 0.00023 0.00500 -0.01153 -0.00659 -2.14170 D22 -3.14146 0.00000 0.00001 -0.00007 -0.00006 -3.14152 D23 -1.00627 -0.00023 -0.00499 0.01147 0.00654 -0.99973 D24 1.00654 0.00023 0.00501 -0.01160 -0.00665 0.99989 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D27 3.14158 0.00000 -0.00001 0.00005 0.00004 -3.14157 D28 -0.00002 0.00000 -0.00001 0.00007 0.00005 0.00004 D29 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 D30 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14157 D31 3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14154 D32 -0.00006 0.00000 -0.00002 0.00009 0.00007 0.00001 D33 -0.00004 0.00000 -0.00002 0.00009 0.00007 0.00003 D34 3.14155 0.00000 -0.00002 0.00009 0.00007 -3.14157 D35 -3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14157 D36 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 D37 -2.01707 0.00322 -0.01209 0.03908 0.02696 -1.99011 D38 2.17028 0.00207 -0.00666 0.01570 0.00905 2.17932 D39 0.07876 0.00438 -0.01751 0.06244 0.04487 0.12362 D40 2.01711 -0.00323 0.01209 -0.03908 -0.02697 1.99015 D41 -0.07872 -0.00438 0.01752 -0.06246 -0.04488 -0.12360 D42 -2.17024 -0.00207 0.00667 -0.01572 -0.00906 -2.17930 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.09582 -0.00115 0.00543 -0.02338 -0.01791 -2.11373 D45 2.09585 0.00115 -0.00542 0.02336 0.01791 2.11375 D46 2.01862 -0.00326 0.01191 -0.03938 -0.02746 1.99116 D47 -0.07694 -0.00443 0.01861 -0.06549 -0.04680 -0.12374 D48 -2.16902 -0.00209 0.00521 -0.01329 -0.00812 -2.17714 D49 -2.01871 0.00326 -0.01191 0.03938 0.02746 -1.99126 D50 2.16892 0.00209 -0.00520 0.01327 0.00811 2.17703 D51 0.07683 0.00443 -0.01861 0.06547 0.04679 0.12362 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.09561 -0.00117 0.00670 -0.02610 -0.01934 -2.11495 D54 2.09550 0.00117 -0.00670 0.02609 0.01933 2.11483 Item Value Threshold Converged? Maximum Force 0.080221 0.000450 NO RMS Force 0.011312 0.000300 NO Maximum Displacement 0.156034 0.001800 NO RMS Displacement 0.023047 0.001200 NO Predicted change in Energy=-1.371292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151805 -0.825157 0.000002 2 6 0 -1.731622 -0.823659 -0.000053 3 6 0 -1.033753 0.378685 0.000021 4 6 0 -1.748122 1.588914 0.000203 5 6 0 -3.142788 1.587004 0.000305 6 6 0 -3.853739 0.374653 0.000184 7 1 0 0.053724 0.384783 -0.000034 8 1 0 -1.204976 2.533346 0.000253 9 1 0 -3.688615 2.529860 0.000426 10 1 0 -4.941213 0.377727 0.000239 11 16 0 -2.443281 -3.333780 -0.000358 12 8 0 -2.442320 -4.070568 -1.252243 13 8 0 -2.442316 -4.070945 1.251305 14 6 0 -3.777661 -2.185588 -0.000176 15 1 0 -4.458778 -2.299448 0.878890 16 1 0 -4.458795 -2.299196 -0.879262 17 6 0 -1.102520 -2.181869 -0.000191 18 1 0 -0.424827 -2.300917 -0.879478 19 1 0 -0.424892 -2.301113 0.879120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420183 0.000000 3 C 2.436264 1.390199 0.000000 4 C 2.792501 2.412630 1.405339 0.000000 5 C 2.412178 2.793329 2.430651 1.394667 0.000000 6 C 1.390056 2.437074 2.819989 2.430649 1.405435 7 H 3.426276 2.155874 1.087494 2.167160 3.415117 8 H 3.881969 3.398064 2.161453 1.089477 2.156543 9 H 3.397690 3.882771 3.416993 2.156592 1.089450 10 H 2.156133 3.427068 3.907460 3.415084 2.167183 11 S 2.606760 2.609055 3.971041 4.971536 4.970255 12 O 3.550236 3.551828 4.831985 5.837831 5.836750 13 O 3.550250 3.551880 4.832077 5.837908 5.836785 14 C 1.497487 2.457869 3.755599 4.285544 3.825639 15 H 2.157349 3.223022 4.435719 4.820695 4.196218 16 H 2.157341 3.222993 4.435662 4.820644 4.196197 17 C 2.457689 1.496831 2.561477 3.825651 4.285685 18 H 3.223005 2.159489 2.885234 4.201873 4.824652 19 H 3.222941 2.159482 2.885281 4.201874 4.824597 6 7 8 9 10 6 C 0.000000 7 H 3.907476 0.000000 8 H 3.417002 2.490110 0.000000 9 H 2.161523 4.313520 2.483641 0.000000 10 H 1.087478 4.994941 4.313486 2.490116 0.000000 11 S 3.967602 4.479145 5.996380 5.994425 4.473807 12 O 4.829147 5.258175 6.834577 6.832867 5.253618 13 O 4.829157 5.258286 6.834677 6.832905 5.253602 14 C 2.561370 4.613709 5.374667 4.716288 2.815037 15 H 2.879064 5.323558 5.891954 4.968607 2.858677 16 H 2.879059 5.323496 5.891888 4.968582 2.858700 17 C 3.755664 2.815066 4.716328 5.374781 4.613793 18 H 4.437332 2.866255 4.975204 5.896011 5.324169 19 H 4.437256 2.866360 4.975232 5.895955 5.324074 11 12 13 14 15 11 S 0.000000 12 O 1.452609 0.000000 13 O 1.452609 2.503547 0.000000 14 C 1.760374 2.627538 2.627532 0.000000 15 H 2.430052 3.427054 2.709800 1.117874 0.000000 16 H 2.430048 2.709806 3.427040 1.117874 1.758153 17 C 1.767637 2.632467 2.632471 2.675143 3.471466 18 H 2.431834 2.709408 3.426878 3.468136 4.400525 19 H 2.431826 3.426907 2.709396 3.468078 4.033886 16 17 18 19 16 H 0.000000 17 C 3.471471 0.000000 18 H 4.033968 1.116506 0.000000 19 H 4.400487 1.116507 1.758599 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 0.701984 -0.708753 -0.000130 2 6 0 0.703054 0.711430 -0.000075 3 6 0 1.905189 1.409662 -0.000150 4 6 0 3.115633 0.695657 -0.000332 5 6 0 3.114143 -0.699010 -0.000434 6 6 0 1.902005 -1.410326 -0.000312 7 1 0 1.910959 2.497140 -0.000095 8 1 0 4.059901 1.239087 -0.000382 9 1 0 4.057162 -1.244552 -0.000554 10 1 0 1.905406 -2.497798 -0.000367 11 16 0 -1.806852 -0.000984 0.000229 12 8 0 -2.543640 -0.000244 1.252114 13 8 0 -2.544018 -0.000240 -1.251433 14 6 0 -0.658258 -1.335018 0.000048 15 1 0 -0.771913 -2.016169 -0.879019 16 1 0 -0.771661 -2.016186 0.879134 17 6 0 -0.655344 1.340124 0.000062 18 1 0 -0.774597 2.017781 0.879350 19 1 0 -0.774793 2.017716 -0.879249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5300906 0.6745959 0.5999124 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 340.8833476054 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000042 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) = -0.101124692741 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.000821372 -0.004750509 -0.000001420 2 6 -0.000563428 -0.004575482 -0.000000697 3 6 -0.000161510 0.001566388 0.000003438 4 6 0.000287639 -0.001104527 -0.000000606 5 6 -0.000330068 -0.001159740 -0.000004934 6 6 0.000254080 0.001743996 0.000001895 7 1 0.000452452 0.000283675 -0.000000692 8 1 0.000124434 -0.000189828 0.000000712 9 1 -0.000122681 -0.000187380 0.000001664 10 1 -0.000431386 0.000272228 -0.000000137 11 16 0.001914225 -0.008973248 -0.000001430 12 8 0.000020160 0.001662270 0.004339346 13 8 0.000020783 0.001663608 -0.004338699 14 6 -0.010215409 0.010210875 0.000001893 15 1 0.002258752 -0.001245128 -0.002558891 16 1 0.002258206 -0.001245996 0.002558445 17 6 0.007308363 0.007842310 0.000000456 18 1 -0.001948453 -0.000907154 0.002356443 19 1 -0.001947531 -0.000906359 -0.002356786 ------------------------------------------------------------------- Cartesian Forces: Max 0.010215409 RMS 0.003109472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005864077 RMS 0.001306857 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-02 DEPred=-1.37D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 1.4270D+00 7.3081D-01 Trust test= 8.38D-01 RLast= 2.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01852 0.01983 0.02054 0.02073 0.02089 Eigenvalues --- 0.02092 0.02117 0.02137 0.02161 0.02869 Eigenvalues --- 0.04647 0.05993 0.06929 0.07349 0.07881 Eigenvalues --- 0.09000 0.09276 0.09364 0.10377 0.10863 Eigenvalues --- 0.11534 0.14465 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22421 0.23102 0.24096 Eigenvalues --- 0.24662 0.33603 0.33654 0.33794 0.33804 Eigenvalues --- 0.36714 0.37230 0.37230 0.37230 0.37695 Eigenvalues --- 0.38490 0.39757 0.41503 0.41756 0.44864 Eigenvalues --- 0.45810 0.46254 0.46652 0.52005 0.54502 Eigenvalues --- 0.63114 RFO step: Lambda=-5.28285406D-04 EMin= 1.85239876D-02 Quartic linear search produced a step of -0.03898. Iteration 1 RMS(Cart)= 0.00368118 RMS(Int)= 0.00003882 Iteration 2 RMS(Cart)= 0.00003178 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68376 0.00104 -0.00006 0.00286 0.00281 2.68657 R2 2.62682 0.00098 -0.00056 0.00338 0.00282 2.62964 R3 2.82984 -0.00329 0.00034 -0.00725 -0.00690 2.82294 R4 2.62710 0.00091 -0.00056 0.00322 0.00267 2.62976 R5 2.82860 -0.00331 0.00036 -0.00728 -0.00692 2.82168 R6 2.65571 -0.00141 -0.00027 -0.00253 -0.00280 2.65290 R7 2.05507 0.00045 -0.00013 0.00140 0.00128 2.05634 R8 2.63554 -0.00016 -0.00010 -0.00017 -0.00027 2.63527 R9 2.05881 -0.00010 0.00002 -0.00048 -0.00046 2.05835 R10 2.65589 -0.00147 -0.00026 -0.00266 -0.00292 2.65297 R11 2.05876 -0.00010 0.00002 -0.00048 -0.00046 2.05830 R12 2.05504 0.00043 -0.00012 0.00132 0.00120 2.05624 R13 2.74503 -0.00458 -0.00533 -0.00259 -0.00792 2.73711 R14 2.74503 -0.00458 -0.00533 -0.00259 -0.00792 2.73711 R15 3.32662 0.00586 -0.00092 0.01593 0.01500 3.34162 R16 3.34035 0.00336 -0.00091 0.01160 0.01068 3.35103 R17 2.11248 -0.00326 0.00048 -0.00854 -0.00806 2.10441 R18 2.11248 -0.00326 0.00048 -0.00854 -0.00806 2.10441 R19 2.10989 -0.00294 0.00044 -0.00766 -0.00722 2.10267 R20 2.10989 -0.00294 0.00044 -0.00766 -0.00722 2.10267 A1 2.09909 -0.00045 0.00009 -0.00146 -0.00138 2.09771 A2 2.00302 0.00162 -0.00004 0.00591 0.00588 2.00891 A3 2.18107 -0.00117 -0.00005 -0.00445 -0.00451 2.17657 A4 2.09775 -0.00039 0.00005 -0.00086 -0.00081 2.09694 A5 2.00351 0.00176 0.00002 0.00563 0.00566 2.00917 A6 2.18193 -0.00138 -0.00007 -0.00477 -0.00485 2.17707 A7 2.08245 0.00003 -0.00008 0.00022 0.00014 2.08259 A8 2.10230 0.00027 0.00001 0.00169 0.00169 2.10400 A9 2.09843 -0.00030 0.00007 -0.00190 -0.00184 2.09659 A10 2.10267 0.00037 0.00002 0.00078 0.00080 2.10346 A11 2.08644 -0.00040 0.00000 -0.00166 -0.00166 2.08478 A12 2.09408 0.00002 -0.00001 0.00088 0.00086 2.09494 A13 2.10254 0.00037 0.00001 0.00085 0.00086 2.10340 A14 2.09419 0.00002 -0.00001 0.00083 0.00082 2.09501 A15 2.08645 -0.00039 0.00000 -0.00168 -0.00167 2.08477 A16 2.08187 0.00006 -0.00009 0.00048 0.00039 2.08226 A17 2.10297 0.00025 0.00002 0.00149 0.00150 2.10447 A18 2.09835 -0.00031 0.00008 -0.00197 -0.00189 2.09645 A19 2.07739 -0.00060 -0.00219 -0.00144 -0.00364 2.07374 A20 1.90860 0.00019 0.00050 0.00005 0.00058 1.90918 A21 1.90722 0.00017 0.00048 -0.00024 0.00026 1.90748 A22 1.90860 0.00020 0.00050 0.00006 0.00058 1.90918 A23 1.90723 0.00017 0.00048 -0.00024 0.00025 1.90748 A24 1.72127 -0.00001 0.00074 0.00255 0.00326 1.72453 A25 1.85016 -0.00198 -0.00034 -0.00769 -0.00803 1.84214 A26 1.92526 0.00161 -0.00046 0.01281 0.01229 1.93755 A27 1.92525 0.00161 -0.00046 0.01281 0.01229 1.93754 A28 1.97741 -0.00047 0.00017 -0.00886 -0.00866 1.96875 A29 1.97740 -0.00047 0.00017 -0.00886 -0.00866 1.96874 A30 1.80986 -0.00007 0.00087 0.00138 0.00209 1.81195 A31 1.84681 -0.00139 -0.00038 -0.00639 -0.00677 1.84004 A32 1.93043 0.00119 -0.00051 0.01034 0.00979 1.94022 A33 1.93042 0.00119 -0.00051 0.01033 0.00979 1.94020 A34 1.97234 -0.00038 0.00022 -0.00667 -0.00642 1.96591 A35 1.97232 -0.00038 0.00022 -0.00667 -0.00642 1.96590 A36 1.81363 -0.00009 0.00091 0.00016 0.00097 1.81460 D1 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 D2 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D3 3.14153 0.00000 0.00000 0.00003 0.00002 3.14155 D4 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D10 2.14708 -0.00087 -0.00027 -0.00814 -0.00849 2.13860 D11 -2.14702 0.00087 0.00027 0.00811 0.00846 -2.13856 D12 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D13 -0.99453 -0.00087 -0.00027 -0.00813 -0.00848 -1.00301 D14 0.99455 0.00087 0.00027 0.00812 0.00847 1.00302 D15 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D19 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D20 2.14186 -0.00064 -0.00026 -0.00616 -0.00647 2.13540 D21 -2.14170 0.00064 0.00026 0.00613 0.00644 -2.13526 D22 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D23 -0.99973 -0.00064 -0.00025 -0.00616 -0.00647 -1.00620 D24 0.99989 0.00064 0.00026 0.00613 0.00643 1.00633 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D30 -3.14157 0.00000 0.00000 -0.00004 -0.00005 3.14157 D31 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D32 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D33 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D34 -3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14158 D35 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D36 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D37 -1.99011 -0.00024 -0.00105 -0.00090 -0.00195 -1.99206 D38 2.17932 -0.00063 -0.00035 -0.00633 -0.00667 2.17265 D39 0.12362 0.00014 -0.00175 0.00452 0.00278 0.12640 D40 1.99015 0.00024 0.00105 0.00091 0.00195 1.99210 D41 -0.12360 -0.00014 0.00175 -0.00452 -0.00277 -0.12638 D42 -2.17930 0.00063 0.00035 0.00633 0.00667 -2.17263 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.11373 -0.00038 0.00070 -0.00542 -0.00472 -2.11845 D45 2.11375 0.00038 -0.00070 0.00543 0.00473 2.11848 D46 1.99116 0.00026 0.00107 0.00114 0.00220 1.99336 D47 -0.12374 -0.00006 0.00182 -0.00344 -0.00163 -0.12536 D48 -2.17714 0.00059 0.00032 0.00571 0.00602 -2.17112 D49 -1.99126 -0.00026 -0.00107 -0.00113 -0.00219 -1.99345 D50 2.17703 -0.00059 -0.00032 -0.00571 -0.00602 2.17101 D51 0.12362 0.00006 -0.00182 0.00345 0.00163 0.12525 D52 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D53 -2.11495 -0.00032 0.00075 -0.00457 -0.00382 -2.11877 D54 2.11483 0.00032 -0.00075 0.00458 0.00383 2.11866 Item Value Threshold Converged? Maximum Force 0.005864 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-2.827345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153087 -0.826593 -0.000003 2 6 0 -1.731416 -0.825306 -0.000050 3 6 0 -1.033630 0.378719 0.000044 4 6 0 -1.747870 1.587302 0.000201 5 6 0 -3.142396 1.585783 0.000269 6 6 0 -3.853941 0.375573 0.000176 7 1 0 0.054504 0.387380 -0.000009 8 1 0 -1.203767 2.530901 0.000273 9 1 0 -3.688608 2.528134 0.000415 10 1 0 -4.942037 0.381945 0.000237 11 16 0 -2.442897 -3.330610 -0.000358 12 8 0 -2.441394 -4.067542 -1.247289 13 8 0 -2.441365 -4.067916 1.246351 14 6 0 -3.785593 -2.179916 -0.000169 15 1 0 -4.461103 -2.305097 0.876265 16 1 0 -4.461134 -2.304854 -0.876615 17 6 0 -1.096392 -2.176713 -0.000199 18 1 0 -0.423060 -2.304129 -0.876816 19 1 0 -0.423112 -2.304330 0.876428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421672 0.000000 3 C 2.438211 1.391611 0.000000 4 C 2.793121 2.412665 1.403857 0.000000 5 C 2.412399 2.793603 2.429794 1.394527 0.000000 6 C 1.391545 2.438693 2.820312 2.429778 1.403889 7 H 3.429631 2.158730 1.088169 2.165264 3.414138 8 H 3.882346 3.397431 2.158897 1.089232 2.156741 9 H 3.397201 3.882803 3.415976 2.156763 1.089207 10 H 2.158914 3.430094 3.908408 3.414028 2.165163 11 S 2.602781 2.604372 3.968016 4.966782 4.965905 12 O 3.544852 3.545668 4.827719 5.832192 5.831628 13 O 3.544873 3.545710 4.827790 5.832265 5.831679 14 C 1.493837 2.460612 3.757647 4.283018 3.820234 15 H 2.159798 3.226283 4.440518 4.824924 4.200631 16 H 2.159789 3.226265 4.440481 4.824882 4.200601 17 C 2.460247 1.493170 2.556202 3.819979 4.282816 18 H 3.225672 2.160423 2.887793 4.203274 4.826539 19 H 3.225617 2.160413 2.887824 4.203280 4.826504 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415971 2.485544 0.000000 9 H 2.158901 4.312043 2.484843 0.000000 10 H 1.088115 4.996544 4.311922 2.485399 0.000000 11 S 3.965707 4.478891 5.991056 5.989714 4.475351 12 O 4.826254 5.256571 6.828438 6.827536 5.254282 13 O 4.826273 5.256656 6.828524 6.827579 5.254277 14 C 2.556403 4.619237 5.371929 4.709049 2.810783 15 H 2.884817 5.329915 5.896141 4.972321 2.866866 16 H 2.884810 5.329873 5.896091 4.972298 2.866885 17 C 3.757424 2.810540 4.708838 5.371701 4.619060 18 H 4.440817 2.870728 4.975570 5.897805 5.329669 19 H 4.440753 2.870812 4.975593 5.897760 5.329585 11 12 13 14 15 11 S 0.000000 12 O 1.448415 0.000000 13 O 1.448415 2.493640 0.000000 14 C 1.768312 2.631598 2.631597 0.000000 15 H 2.427612 3.419783 2.706259 1.113607 0.000000 16 H 2.427608 2.706256 3.419772 1.113608 1.752880 17 C 1.773289 2.634292 2.634291 2.689202 3.479361 18 H 2.429317 2.705650 3.419406 3.477148 4.402168 19 H 2.429309 3.419438 2.705629 3.477094 4.037992 16 17 18 19 16 H 0.000000 17 C 3.479369 0.000000 18 H 4.038074 1.112685 0.000000 19 H 4.402134 1.112686 1.753244 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 0.699293 -0.710021 -0.000127 2 6 0 0.699953 0.711651 -0.000080 3 6 0 1.903670 1.409967 -0.000174 4 6 0 3.112568 0.696259 -0.000331 5 6 0 3.111663 -0.698267 -0.000399 6 6 0 1.901767 -1.410345 -0.000306 7 1 0 1.911851 2.498105 -0.000122 8 1 0 4.055927 1.240778 -0.000403 9 1 0 4.054255 -1.244064 -0.000546 10 1 0 1.908619 -2.498438 -0.000368 11 16 0 -1.805037 -0.000935 0.000228 12 8 0 -2.541970 0.000244 1.247159 13 8 0 -2.542344 0.000272 -1.246481 14 6 0 -0.653752 -1.343123 0.000039 15 1 0 -0.778635 -2.018689 -0.876395 16 1 0 -0.778391 -2.018719 0.876485 17 6 0 -0.651734 1.346078 0.000069 18 1 0 -0.779446 2.019354 0.876686 19 1 0 -0.779647 2.019303 -0.876558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286211 0.6760557 0.6003914 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 340.9759502056 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000047 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) = -0.101524623268 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.001412429 -0.001944928 0.000000008 2 6 -0.001386989 -0.001749647 -0.000000552 3 6 -0.000231010 0.000407197 -0.000000239 4 6 0.000433177 -0.000343070 -0.000000131 5 6 -0.000438153 -0.000359534 0.000002253 6 6 0.000293433 0.000451084 -0.000001256 7 1 0.000099344 -0.000058148 0.000000381 8 1 0.000055100 0.000115065 -0.000000083 9 1 -0.000055766 0.000121724 -0.000000763 10 1 -0.000109171 -0.000074469 -0.000000298 11 16 0.001485679 -0.005004332 -0.000000795 12 8 -0.000060069 0.000430545 0.001012896 13 8 -0.000059924 0.000430918 -0.001012691 14 6 -0.005018505 0.005477845 0.000000907 15 1 0.001040133 -0.000532855 -0.001099814 16 1 0.001039675 -0.000533311 0.001099757 17 6 0.003154132 0.003999594 0.000000741 18 1 -0.000827225 -0.000416903 0.000955551 19 1 -0.000826290 -0.000416772 -0.000955871 ------------------------------------------------------------------- Cartesian Forces: Max 0.005477845 RMS 0.001518727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003579440 RMS 0.000586393 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 Update second derivatives using D2CorX and points 3 4 5 DE= -4.00D-04 DEPred=-2.83D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 1.4270D+00 1.5193D-01 Trust test= 1.41D+00 RLast= 5.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01852 0.01984 0.02055 0.02073 0.02089 Eigenvalues --- 0.02092 0.02117 0.02137 0.02161 0.02868 Eigenvalues --- 0.04667 0.06017 0.06920 0.07368 0.07499 Eigenvalues --- 0.07852 0.08948 0.09250 0.10414 0.10902 Eigenvalues --- 0.11485 0.14495 0.15998 0.16000 0.16000 Eigenvalues --- 0.16112 0.21427 0.22000 0.22985 0.24097 Eigenvalues --- 0.24662 0.28053 0.33630 0.33654 0.33804 Eigenvalues --- 0.33825 0.37119 0.37230 0.37230 0.37241 Eigenvalues --- 0.37822 0.39757 0.41508 0.42435 0.45112 Eigenvalues --- 0.45810 0.46346 0.46651 0.51556 0.54491 Eigenvalues --- 0.62089 RFO step: Lambda=-5.69223781D-05 EMin= 1.85224068D-02 Quartic linear search produced a step of 0.71125. Iteration 1 RMS(Cart)= 0.00235462 RMS(Int)= 0.00004245 Iteration 2 RMS(Cart)= 0.00002226 RMS(Int)= 0.00003812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68657 -0.00081 0.00200 -0.00507 -0.00306 2.68351 R2 2.62964 0.00021 0.00200 -0.00062 0.00138 2.63102 R3 2.82294 -0.00149 -0.00491 -0.00133 -0.00624 2.81671 R4 2.62976 0.00022 0.00190 -0.00052 0.00138 2.63114 R5 2.82168 -0.00129 -0.00492 -0.00054 -0.00545 2.81623 R6 2.65290 -0.00038 -0.00199 0.00066 -0.00133 2.65158 R7 2.05634 0.00010 0.00091 -0.00038 0.00052 2.05686 R8 2.63527 0.00013 -0.00019 0.00106 0.00087 2.63614 R9 2.05835 0.00013 -0.00033 0.00075 0.00042 2.05877 R10 2.65297 -0.00039 -0.00208 0.00072 -0.00136 2.65161 R11 2.05830 0.00013 -0.00033 0.00078 0.00045 2.05876 R12 2.05624 0.00011 0.00086 -0.00030 0.00056 2.05680 R13 2.73711 -0.00109 -0.00564 0.00130 -0.00434 2.73277 R14 2.73711 -0.00109 -0.00564 0.00130 -0.00434 2.73277 R15 3.34162 0.00358 0.01067 0.00662 0.01728 3.35890 R16 3.35103 0.00189 0.00760 0.00419 0.01178 3.36281 R17 2.10441 -0.00144 -0.00574 -0.00105 -0.00679 2.09762 R18 2.10441 -0.00144 -0.00573 -0.00105 -0.00679 2.09763 R19 2.10267 -0.00121 -0.00514 -0.00051 -0.00564 2.09703 R20 2.10267 -0.00121 -0.00514 -0.00051 -0.00564 2.09703 A1 2.09771 -0.00008 -0.00098 0.00007 -0.00091 2.09680 A2 2.00891 0.00081 0.00418 0.00081 0.00500 2.01391 A3 2.17657 -0.00073 -0.00321 -0.00088 -0.00409 2.17248 A4 2.09694 -0.00008 -0.00057 0.00008 -0.00050 2.09645 A5 2.00917 0.00090 0.00403 0.00077 0.00480 2.01397 A6 2.17707 -0.00083 -0.00345 -0.00084 -0.00430 2.17277 A7 2.08259 0.00022 0.00010 0.00147 0.00157 2.08416 A8 2.10400 -0.00017 0.00121 -0.00256 -0.00136 2.10264 A9 2.09659 -0.00005 -0.00131 0.00109 -0.00021 2.09638 A10 2.10346 -0.00015 0.00057 -0.00155 -0.00098 2.10248 A11 2.08478 0.00008 -0.00118 0.00168 0.00050 2.08529 A12 2.09494 0.00006 0.00061 -0.00013 0.00048 2.09542 A13 2.10340 -0.00015 0.00061 -0.00155 -0.00094 2.10246 A14 2.09501 0.00006 0.00058 -0.00016 0.00042 2.09543 A15 2.08477 0.00009 -0.00119 0.00171 0.00052 2.08529 A16 2.08226 0.00023 0.00028 0.00149 0.00177 2.08402 A17 2.10447 -0.00019 0.00107 -0.00271 -0.00164 2.10283 A18 2.09645 -0.00004 -0.00135 0.00122 -0.00013 2.09633 A19 2.07374 -0.00024 -0.00259 0.00281 0.00021 2.07395 A20 1.90918 0.00020 0.00041 -0.00055 -0.00013 1.90905 A21 1.90748 0.00028 0.00018 0.00077 0.00096 1.90844 A22 1.90918 0.00020 0.00041 -0.00055 -0.00012 1.90905 A23 1.90748 0.00027 0.00018 0.00077 0.00096 1.90844 A24 1.72453 -0.00081 0.00232 -0.00461 -0.00234 1.72219 A25 1.84214 -0.00060 -0.00571 0.00134 -0.00435 1.83779 A26 1.93755 0.00061 0.00874 0.00129 0.00995 1.94751 A27 1.93754 0.00061 0.00874 0.00129 0.00996 1.94750 A28 1.96875 -0.00029 -0.00616 -0.00214 -0.00828 1.96047 A29 1.96874 -0.00029 -0.00616 -0.00214 -0.00828 1.96046 A30 1.81195 0.00003 0.00149 0.00038 0.00162 1.81357 A31 1.84004 -0.00029 -0.00482 0.00169 -0.00311 1.83692 A32 1.94022 0.00042 0.00696 0.00118 0.00810 1.94832 A33 1.94020 0.00042 0.00696 0.00119 0.00810 1.94830 A34 1.96591 -0.00027 -0.00457 -0.00192 -0.00647 1.95944 A35 1.96590 -0.00027 -0.00457 -0.00191 -0.00647 1.95943 A36 1.81460 0.00002 0.00069 -0.00024 0.00030 1.81490 D1 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D2 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D3 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D4 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D5 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 D6 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D7 -3.14155 0.00000 0.00001 -0.00005 -0.00004 -3.14159 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D10 2.13860 -0.00039 -0.00604 -0.00101 -0.00715 2.13145 D11 -2.13856 0.00039 0.00602 0.00100 0.00712 -2.13145 D12 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D13 -1.00301 -0.00039 -0.00603 -0.00102 -0.00715 -1.01015 D14 1.00302 0.00039 0.00602 0.00100 0.00712 1.01014 D15 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D16 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D17 -3.14158 0.00000 -0.00002 0.00002 0.00000 -3.14157 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00004 D20 2.13540 -0.00027 -0.00460 -0.00059 -0.00524 2.13015 D21 -2.13526 0.00027 0.00458 0.00057 0.00521 -2.13006 D22 -3.14154 0.00000 -0.00001 0.00000 -0.00002 -3.14156 D23 -1.00620 -0.00027 -0.00460 -0.00059 -0.00525 -1.01144 D24 1.00633 0.00027 0.00458 0.00057 0.00521 1.01153 D25 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D26 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D27 3.14159 0.00000 -0.00002 0.00002 0.00000 -3.14159 D28 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 D29 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D30 3.14157 0.00000 -0.00003 0.00006 0.00003 -3.14159 D31 3.14159 0.00000 0.00003 -0.00005 -0.00002 3.14158 D32 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00000 D33 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00001 D34 3.14158 0.00000 -0.00003 0.00004 0.00001 -3.14159 D35 -3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14159 D36 0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00001 D37 -1.99206 0.00000 -0.00138 0.00142 0.00004 -1.99202 D38 2.17265 -0.00018 -0.00474 0.00019 -0.00454 2.16812 D39 0.12640 0.00018 0.00197 0.00266 0.00462 0.13102 D40 1.99210 0.00000 0.00139 -0.00142 -0.00004 1.99206 D41 -0.12638 -0.00018 -0.00197 -0.00265 -0.00461 -0.13099 D42 -2.17263 0.00018 0.00475 -0.00019 0.00454 -2.16809 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.11845 -0.00018 -0.00336 -0.00123 -0.00457 -2.12303 D45 2.11848 0.00018 0.00336 0.00123 0.00458 2.12306 D46 1.99336 -0.00005 0.00157 -0.00244 -0.00088 1.99248 D47 -0.12536 -0.00023 -0.00116 -0.00390 -0.00505 -0.13041 D48 -2.17112 0.00012 0.00428 -0.00098 0.00329 -2.16783 D49 -1.99345 0.00005 -0.00156 0.00245 0.00089 -1.99256 D50 2.17101 -0.00012 -0.00428 0.00099 -0.00328 2.16773 D51 0.12525 0.00023 0.00116 0.00391 0.00506 0.13032 D52 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D53 -2.11877 -0.00017 -0.00272 -0.00145 -0.00416 -2.12293 D54 2.11866 0.00017 0.00272 0.00147 0.00418 2.12284 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.010735 0.001800 NO RMS Displacement 0.002353 0.001200 NO Predicted change in Energy=-1.116127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152742 -0.827143 -0.000010 2 6 0 -1.732690 -0.826011 -0.000053 3 6 0 -1.035009 0.378916 0.000052 4 6 0 -1.747468 1.587734 0.000219 5 6 0 -3.142455 1.586487 0.000277 6 6 0 -3.852734 0.376368 0.000154 7 1 0 0.053410 0.386529 0.000012 8 1 0 -1.202617 2.531160 0.000300 9 1 0 -3.689001 2.528921 0.000403 10 1 0 -4.941132 0.382070 0.000195 11 16 0 -2.441982 -3.331901 -0.000355 12 8 0 -2.441169 -4.067542 -1.245382 13 8 0 -2.441112 -4.067904 1.244459 14 6 0 -3.790741 -2.174235 -0.000160 15 1 0 -4.461524 -2.308456 0.874008 16 1 0 -4.461575 -2.308227 -0.874325 17 6 0 -1.092573 -2.171817 -0.000211 18 1 0 -0.422581 -2.306009 -0.874587 19 1 0 -0.422605 -2.306210 0.874156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420053 0.000000 3 C 2.437083 1.392339 0.000000 4 C 2.793999 2.413790 1.403153 0.000000 5 C 2.413651 2.794205 2.428899 1.394987 0.000000 6 C 1.392274 2.437274 2.817726 2.428900 1.403169 7 H 3.428179 2.158797 1.088446 2.164729 3.413714 8 H 3.883451 3.398761 2.158760 1.089456 2.157633 9 H 3.398638 3.883648 3.415581 2.157634 1.089448 10 H 2.158826 3.428346 3.906123 3.413666 2.164685 11 S 2.603650 2.604339 3.968594 4.968416 4.968018 12 O 3.543653 3.544053 4.826943 5.832229 5.831939 13 O 3.543678 3.544086 4.826995 5.832282 5.831981 14 C 1.490537 2.460342 3.756679 4.281049 3.816190 15 H 2.161274 3.226168 4.441483 4.828033 4.204037 16 H 2.161268 3.226163 4.441466 4.828014 4.204022 17 C 2.460173 1.490284 2.551383 3.816165 4.280989 18 H 3.225789 2.161386 2.889444 4.204979 4.828522 19 H 3.225748 2.161377 2.889463 4.204976 4.828491 6 7 8 9 10 6 C 0.000000 7 H 3.906157 0.000000 8 H 3.415589 2.485366 0.000000 9 H 2.158771 4.312248 2.486385 0.000000 10 H 1.088412 4.994543 4.312202 2.485318 0.000000 11 S 3.967554 4.478136 5.992622 5.992019 4.476530 12 O 4.826201 5.254777 6.828514 6.828059 5.253601 13 O 4.826233 5.254832 6.828576 6.828104 5.253623 14 C 2.551357 4.618984 5.370208 4.704257 2.803229 15 H 2.888343 5.330238 5.899638 4.975962 2.869233 16 H 2.888330 5.330221 5.899614 4.975944 2.869226 17 C 3.756560 2.803286 4.704265 5.370138 4.618847 18 H 4.441427 2.870758 4.977156 5.900140 5.329945 19 H 4.441384 2.870812 4.977166 5.900108 5.329890 11 12 13 14 15 11 S 0.000000 12 O 1.446119 0.000000 13 O 1.446120 2.489841 0.000000 14 C 1.777453 2.637524 2.637528 0.000000 15 H 2.427035 3.415850 2.704618 1.110015 0.000000 16 H 2.427032 2.704610 3.415842 1.110016 1.748333 17 C 1.779523 2.638737 2.638732 2.698170 3.483212 18 H 2.427904 2.704660 3.416007 3.482311 4.401211 19 H 2.427899 3.416040 2.704637 3.482267 4.038920 16 17 18 19 16 H 0.000000 17 C 3.483225 0.000000 18 H 4.038994 1.109698 0.000000 19 H 4.401189 1.109700 1.748743 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 0.698407 -0.709657 -0.000118 2 6 0 0.698721 0.710396 -0.000075 3 6 0 1.903245 1.408771 -0.000180 4 6 0 3.112474 0.697010 -0.000348 5 6 0 3.112031 -0.697977 -0.000405 6 6 0 1.902322 -1.408955 -0.000282 7 1 0 1.910230 2.497194 -0.000141 8 1 0 4.055585 1.242405 -0.000429 9 1 0 4.054781 -1.243980 -0.000531 10 1 0 1.908651 -2.497349 -0.000323 11 16 0 -1.806760 -0.000342 0.000226 12 8 0 -2.542402 0.000047 1.245253 13 8 0 -2.542763 0.000104 -1.244587 14 6 0 -0.648317 -1.348433 0.000031 15 1 0 -0.782150 -2.019293 -0.874136 16 1 0 -0.781921 -2.019343 0.874197 17 6 0 -0.647455 1.349737 0.000083 18 1 0 -0.782033 2.019651 0.874459 19 1 0 -0.782233 2.019626 -0.874284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284139 0.6760955 0.6001724 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 340.9859781392 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000049 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) = -0.101640916088 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.000395182 -0.000272162 -0.000000116 2 6 -0.000391392 -0.000163971 -0.000000307 3 6 0.000100219 0.000545129 0.000000925 4 6 0.000359485 -0.000190337 -0.000000354 5 6 -0.000361983 -0.000192054 -0.000001372 6 6 -0.000082800 0.000601150 0.000001114 7 1 0.000002417 -0.000061046 -0.000000107 8 1 -0.000057721 0.000006842 0.000000263 9 1 0.000056672 0.000008736 0.000000398 10 1 -0.000014019 -0.000065464 -0.000000275 11 16 0.000604406 -0.000323139 0.000000066 12 8 -0.000017099 -0.000171864 -0.000378391 13 8 -0.000017375 -0.000171850 0.000378319 14 6 -0.000754448 0.000443220 -0.000000465 15 1 0.000058945 0.000018338 0.000136276 16 1 0.000058724 0.000018145 -0.000135910 17 6 0.000031295 -0.000113615 0.000000494 18 1 0.000014583 0.000042118 -0.000162446 19 1 0.000014908 0.000041824 0.000161888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754448 RMS 0.000234350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778032 RMS 0.000120921 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 3 4 5 6 DE= -1.16D-04 DEPred=-1.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.4270D+00 1.3253D-01 Trust test= 1.04D+00 RLast= 4.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01852 0.01985 0.02054 0.02073 0.02089 Eigenvalues --- 0.02092 0.02117 0.02137 0.02161 0.02866 Eigenvalues --- 0.04675 0.06030 0.07036 0.07182 0.07500 Eigenvalues --- 0.07854 0.08908 0.09193 0.10431 0.10880 Eigenvalues --- 0.11476 0.14471 0.16000 0.16000 0.16000 Eigenvalues --- 0.16118 0.21368 0.22000 0.22925 0.24100 Eigenvalues --- 0.24662 0.26966 0.33639 0.33654 0.33804 Eigenvalues --- 0.33829 0.37201 0.37230 0.37230 0.37298 Eigenvalues --- 0.37896 0.39757 0.41500 0.42470 0.45221 Eigenvalues --- 0.45810 0.46494 0.46724 0.51434 0.54479 Eigenvalues --- 0.62651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.46716951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04371 -0.04371 Iteration 1 RMS(Cart)= 0.00032783 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68351 -0.00014 -0.00013 -0.00037 -0.00050 2.68301 R2 2.63102 0.00039 0.00006 0.00085 0.00091 2.63193 R3 2.81671 0.00009 -0.00027 0.00012 -0.00015 2.81655 R4 2.63114 0.00035 0.00006 0.00075 0.00081 2.63195 R5 2.81623 0.00017 -0.00024 0.00020 -0.00004 2.81619 R6 2.65158 -0.00019 -0.00006 -0.00048 -0.00054 2.65104 R7 2.05686 0.00000 0.00002 0.00000 0.00002 2.05689 R8 2.63614 0.00023 0.00004 0.00045 0.00049 2.63664 R9 2.05877 -0.00002 0.00002 -0.00010 -0.00008 2.05869 R10 2.65161 -0.00020 -0.00006 -0.00049 -0.00055 2.65106 R11 2.05876 -0.00002 0.00002 -0.00010 -0.00008 2.05868 R12 2.05680 0.00001 0.00002 0.00004 0.00006 2.05686 R13 2.73277 0.00041 -0.00019 0.00063 0.00044 2.73321 R14 2.73277 0.00041 -0.00019 0.00063 0.00044 2.73321 R15 3.35890 0.00078 0.00076 0.00154 0.00229 3.36119 R16 3.36281 0.00008 0.00051 0.00023 0.00075 3.36356 R17 2.09762 0.00007 -0.00030 0.00019 -0.00010 2.09752 R18 2.09763 0.00007 -0.00030 0.00019 -0.00010 2.09752 R19 2.09703 0.00013 -0.00025 0.00036 0.00011 2.09714 R20 2.09703 0.00013 -0.00025 0.00036 0.00011 2.09714 A1 2.09680 -0.00002 -0.00004 -0.00006 -0.00010 2.09670 A2 2.01391 0.00003 0.00022 0.00011 0.00032 2.01423 A3 2.17248 -0.00001 -0.00018 -0.00005 -0.00022 2.17225 A4 2.09645 -0.00001 -0.00002 0.00005 0.00002 2.09647 A5 2.01397 0.00008 0.00021 0.00014 0.00035 2.01432 A6 2.17277 -0.00007 -0.00019 -0.00019 -0.00038 2.17239 A7 2.08416 -0.00001 0.00007 -0.00010 -0.00003 2.08413 A8 2.10264 -0.00006 -0.00006 -0.00034 -0.00040 2.10225 A9 2.09638 0.00007 -0.00001 0.00044 0.00043 2.09681 A10 2.10248 0.00003 -0.00004 0.00010 0.00006 2.10254 A11 2.08529 0.00004 0.00002 0.00029 0.00031 2.08560 A12 2.09542 -0.00007 0.00002 -0.00039 -0.00037 2.09505 A13 2.10246 0.00002 -0.00004 0.00009 0.00005 2.10251 A14 2.09543 -0.00007 0.00002 -0.00039 -0.00037 2.09507 A15 2.08529 0.00004 0.00002 0.00029 0.00032 2.08561 A16 2.08402 -0.00001 0.00008 -0.00008 0.00000 2.08403 A17 2.10283 -0.00006 -0.00007 -0.00038 -0.00045 2.10238 A18 2.09633 0.00007 -0.00001 0.00045 0.00045 2.09677 A19 2.07395 0.00001 0.00001 0.00045 0.00045 2.07441 A20 1.90905 0.00002 -0.00001 -0.00013 -0.00014 1.90891 A21 1.90844 0.00005 0.00004 0.00004 0.00009 1.90853 A22 1.90905 0.00002 -0.00001 -0.00013 -0.00014 1.90892 A23 1.90844 0.00005 0.00004 0.00004 0.00009 1.90852 A24 1.72219 -0.00018 -0.00010 -0.00043 -0.00053 1.72166 A25 1.83779 -0.00003 -0.00019 -0.00005 -0.00024 1.83754 A26 1.94751 -0.00001 0.00044 -0.00024 0.00019 1.94770 A27 1.94750 -0.00001 0.00044 -0.00024 0.00019 1.94769 A28 1.96047 -0.00002 -0.00036 -0.00026 -0.00063 1.95984 A29 1.96046 -0.00002 -0.00036 -0.00026 -0.00063 1.95984 A30 1.81357 0.00008 0.00007 0.00104 0.00110 1.81467 A31 1.83692 0.00009 -0.00014 0.00023 0.00010 1.83702 A32 1.94832 -0.00007 0.00035 -0.00052 -0.00016 1.94816 A33 1.94830 -0.00007 0.00035 -0.00051 -0.00016 1.94814 A34 1.95944 -0.00002 -0.00028 0.00004 -0.00025 1.95919 A35 1.95943 -0.00002 -0.00028 0.00004 -0.00025 1.95919 A36 1.81490 0.00007 0.00001 0.00068 0.00069 1.81559 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.13145 -0.00004 -0.00031 -0.00050 -0.00081 2.13064 D11 -2.13145 0.00004 0.00031 0.00049 0.00080 -2.13064 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01015 -0.00004 -0.00031 -0.00050 -0.00081 -1.01096 D14 1.01014 0.00004 0.00031 0.00049 0.00080 1.01094 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D20 2.13015 0.00000 -0.00023 -0.00010 -0.00034 2.12982 D21 -2.13006 0.00000 0.00023 0.00009 0.00032 -2.12974 D22 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D23 -1.01144 0.00000 -0.00023 -0.00011 -0.00034 -1.01178 D24 1.01153 0.00000 0.00023 0.00009 0.00032 1.01185 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D37 -1.99202 0.00002 0.00000 0.00019 0.00019 -1.99183 D38 2.16812 0.00006 -0.00020 0.00067 0.00048 2.16859 D39 0.13102 -0.00002 0.00020 -0.00029 -0.00009 0.13093 D40 1.99206 -0.00002 0.00000 -0.00019 -0.00019 1.99187 D41 -0.13099 0.00002 -0.00020 0.00029 0.00009 -0.13090 D42 -2.16809 -0.00006 0.00020 -0.00067 -0.00047 -2.16856 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.12303 0.00004 -0.00020 0.00048 0.00028 -2.12274 D45 2.12306 -0.00004 0.00020 -0.00048 -0.00028 2.12278 D46 1.99248 -0.00004 -0.00004 -0.00033 -0.00036 1.99212 D47 -0.13041 -0.00001 -0.00022 0.00013 -0.00009 -0.13050 D48 -2.16783 -0.00007 0.00014 -0.00078 -0.00064 -2.16847 D49 -1.99256 0.00004 0.00004 0.00033 0.00037 -1.99219 D50 2.16773 0.00007 -0.00014 0.00079 0.00065 2.16838 D51 0.13032 0.00001 0.00022 -0.00012 0.00010 0.13041 D52 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 -2.12293 0.00003 -0.00018 0.00046 0.00028 -2.12265 D54 2.12284 -0.00003 0.00018 -0.00045 -0.00027 2.12257 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.085757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152776 -0.827206 -0.000010 2 6 0 -1.732990 -0.826132 -0.000052 3 6 0 -1.035016 0.379122 0.000061 4 6 0 -1.747293 1.587716 0.000219 5 6 0 -3.142540 1.586592 0.000266 6 6 0 -3.852841 0.376822 0.000154 7 1 0 0.053420 0.386233 0.000025 8 1 0 -1.202729 2.531256 0.000307 9 1 0 -3.688637 2.529240 0.000395 10 1 0 -4.941272 0.382188 0.000190 11 16 0 -2.441696 -3.332614 -0.000355 12 8 0 -2.440981 -4.068092 -1.245751 13 8 0 -2.440919 -4.068453 1.244828 14 6 0 -3.791232 -2.173992 -0.000157 15 1 0 -4.461437 -2.308459 0.874347 16 1 0 -4.461494 -2.308233 -0.874653 17 6 0 -1.092461 -2.171720 -0.000215 18 1 0 -0.422696 -2.305666 -0.874878 19 1 0 -0.422711 -2.305871 0.874431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419786 0.000000 3 C 2.437239 1.392768 0.000000 4 C 2.794142 2.413890 1.402868 0.000000 5 C 2.413819 2.794292 2.428918 1.395248 0.000000 6 C 1.392758 2.437389 2.817826 2.428909 1.402880 7 H 3.428137 2.158955 1.088459 2.164746 3.413945 8 H 3.883549 3.399005 2.158660 1.089412 2.157605 9 H 3.398952 3.883693 3.415364 2.157610 1.089407 10 H 2.159017 3.428281 3.906258 3.413913 2.164723 11 S 2.604363 2.604749 3.969349 4.969089 4.968880 12 O 3.544272 3.544477 4.827680 5.832821 5.832682 13 O 3.544297 3.544508 4.827725 5.832874 5.832730 14 C 1.490456 2.460302 3.757009 4.281137 3.816123 15 H 2.161297 3.225878 4.441602 4.828132 4.204156 16 H 2.161292 3.225877 4.441593 4.828116 4.204138 17 C 2.460206 1.490263 2.551489 3.816041 4.281090 18 H 3.225612 2.161299 2.889384 4.204614 4.828364 19 H 3.225578 2.161291 2.889399 4.204615 4.828344 6 7 8 9 10 6 C 0.000000 7 H 3.906272 0.000000 8 H 3.415360 2.485766 0.000000 9 H 2.158673 4.312246 2.485909 0.000000 10 H 1.088444 4.994693 4.312215 2.485744 0.000000 11 S 3.968784 4.478328 5.993331 5.993012 4.477459 12 O 4.827306 5.254998 6.829152 6.828931 5.254409 13 O 4.827339 5.255044 6.829210 6.828980 5.254436 14 C 2.551558 4.619101 5.370262 4.704351 2.802972 15 H 2.888829 5.330078 5.899658 4.976378 2.869490 16 H 2.888817 5.330071 5.899641 4.976360 2.869478 17 C 3.756962 2.802886 4.704269 5.370210 4.619069 18 H 4.441544 2.870272 4.976969 5.899897 5.329900 19 H 4.441508 2.870315 4.976979 5.899874 5.329856 11 12 13 14 15 11 S 0.000000 12 O 1.446354 0.000000 13 O 1.446354 2.490579 0.000000 14 C 1.778666 2.638616 2.638619 0.000000 15 H 2.427623 3.416631 2.705056 1.109961 0.000000 16 H 2.427620 2.705049 3.416621 1.109962 1.749000 17 C 1.779918 2.639335 2.639330 2.698771 3.483325 18 H 2.428121 2.705026 3.416694 3.482744 4.401276 19 H 2.428117 3.416724 2.705005 3.482704 4.038727 16 17 18 19 16 H 0.000000 17 C 3.483341 0.000000 18 H 4.038799 1.109758 0.000000 19 H 4.401258 1.109760 1.749309 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 0.698550 -0.709681 -0.000119 2 6 0 0.698710 0.710105 -0.000076 3 6 0 1.903514 1.408855 -0.000190 4 6 0 3.112567 0.697356 -0.000348 5 6 0 3.112340 -0.697892 -0.000394 6 6 0 1.903028 -1.408971 -0.000282 7 1 0 1.909925 2.497295 -0.000154 8 1 0 4.055756 1.242527 -0.000435 9 1 0 4.055340 -1.243382 -0.000523 10 1 0 1.909095 -2.497399 -0.000318 11 16 0 -1.807316 -0.000214 0.000227 12 8 0 -2.542793 0.000028 1.245622 13 8 0 -2.543155 0.000089 -1.244956 14 6 0 -0.647825 -1.349004 0.000028 15 1 0 -0.781860 -2.019295 -0.874475 16 1 0 -0.781634 -2.019353 0.874524 17 6 0 -0.647290 1.349768 0.000086 18 1 0 -0.781667 2.019447 0.874750 19 1 0 -0.781872 2.019432 -0.874559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277535 0.6758873 0.6000161 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 340.9594679882 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 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) = -0.101643862058 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000260291 -0.000051201 -0.000000008 2 6 -0.000286410 0.000022597 0.000000146 3 6 0.000012853 0.000289639 -0.000000182 4 6 0.000274526 -0.000165317 0.000000042 5 6 -0.000276080 -0.000172462 0.000000568 6 6 0.000010624 0.000297289 -0.000000484 7 1 -0.000013911 -0.000044984 0.000000104 8 1 -0.000031955 0.000021383 -0.000000040 9 1 0.000031679 0.000021766 -0.000000181 10 1 0.000012193 -0.000050705 0.000000048 11 16 0.000364792 -0.000032797 0.000000000 12 8 -0.000012146 -0.000041604 -0.000095955 13 8 -0.000012426 -0.000041549 0.000096000 14 6 -0.000358707 0.000084152 -0.000000368 15 1 0.000044451 0.000028655 0.000091878 16 1 0.000044350 0.000028552 -0.000091541 17 6 -0.000082941 -0.000271430 0.000000459 18 1 0.000009260 0.000039131 -0.000108998 19 1 0.000009556 0.000038884 0.000108511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364792 RMS 0.000130042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289005 RMS 0.000056311 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -2.95D-06 DEPred=-2.09D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-03 DXNew= 1.4270D+00 1.3021D-02 Trust test= 1.41D+00 RLast= 4.34D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01852 0.01985 0.02054 0.02073 0.02089 Eigenvalues --- 0.02092 0.02117 0.02137 0.02161 0.02866 Eigenvalues --- 0.04677 0.05713 0.06032 0.07329 0.07801 Eigenvalues --- 0.07856 0.08904 0.09106 0.10067 0.10876 Eigenvalues --- 0.11477 0.14465 0.14909 0.16000 0.16000 Eigenvalues --- 0.16002 0.21597 0.22000 0.22646 0.24043 Eigenvalues --- 0.24644 0.26174 0.33619 0.33654 0.33803 Eigenvalues --- 0.33847 0.35327 0.37230 0.37230 0.37237 Eigenvalues --- 0.37590 0.39756 0.39757 0.41509 0.43057 Eigenvalues --- 0.45813 0.46407 0.46565 0.50209 0.54177 Eigenvalues --- 0.64216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.77109714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79287 -0.81607 0.02320 Iteration 1 RMS(Cart)= 0.00035270 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68301 -0.00016 -0.00033 -0.00046 -0.00079 2.68222 R2 2.63193 0.00011 0.00069 -0.00010 0.00059 2.63252 R3 2.81655 0.00006 0.00002 0.00003 0.00006 2.81661 R4 2.63195 0.00012 0.00061 0.00000 0.00061 2.63256 R5 2.81619 0.00014 0.00010 0.00022 0.00032 2.81651 R6 2.65104 -0.00016 -0.00040 -0.00038 -0.00078 2.65026 R7 2.05689 -0.00001 0.00001 -0.00006 -0.00006 2.05683 R8 2.63664 0.00017 0.00037 0.00035 0.00072 2.63736 R9 2.05869 0.00000 -0.00008 0.00007 -0.00001 2.05868 R10 2.65106 -0.00017 -0.00040 -0.00039 -0.00079 2.65026 R11 2.05868 0.00000 -0.00007 0.00007 -0.00001 2.05868 R12 2.05686 -0.00001 0.00004 -0.00008 -0.00004 2.05682 R13 2.73321 0.00010 0.00045 -0.00018 0.00028 2.73349 R14 2.73321 0.00010 0.00045 -0.00018 0.00028 2.73349 R15 3.36119 0.00029 0.00142 0.00021 0.00162 3.36281 R16 3.36356 -0.00013 0.00032 -0.00046 -0.00014 3.36342 R17 2.09752 0.00004 0.00008 -0.00004 0.00004 2.09756 R18 2.09752 0.00004 0.00008 -0.00004 0.00004 2.09756 R19 2.09714 0.00009 0.00022 0.00008 0.00030 2.09744 R20 2.09714 0.00009 0.00022 0.00008 0.00030 2.09745 A1 2.09670 0.00001 -0.00006 0.00005 -0.00001 2.09669 A2 2.01423 0.00001 0.00014 0.00012 0.00026 2.01449 A3 2.17225 -0.00002 -0.00008 -0.00016 -0.00025 2.17201 A4 2.09647 0.00001 0.00003 0.00010 0.00013 2.09660 A5 2.01432 0.00003 0.00017 0.00006 0.00023 2.01455 A6 2.17239 -0.00004 -0.00020 -0.00017 -0.00036 2.17203 A7 2.08413 -0.00002 -0.00006 -0.00007 -0.00013 2.08399 A8 2.10225 -0.00004 -0.00028 -0.00022 -0.00050 2.10174 A9 2.09681 0.00005 0.00035 0.00029 0.00064 2.09745 A10 2.10254 0.00000 0.00007 -0.00004 0.00003 2.10256 A11 2.08560 0.00004 0.00024 0.00024 0.00047 2.08607 A12 2.09505 -0.00004 -0.00030 -0.00019 -0.00050 2.09455 A13 2.10251 0.00000 0.00006 -0.00001 0.00005 2.10256 A14 2.09507 -0.00004 -0.00030 -0.00021 -0.00051 2.09456 A15 2.08561 0.00004 0.00024 0.00022 0.00046 2.08607 A16 2.08403 -0.00001 -0.00004 -0.00002 -0.00006 2.08396 A17 2.10238 -0.00005 -0.00032 -0.00029 -0.00061 2.10177 A18 2.09677 0.00006 0.00036 0.00032 0.00068 2.09745 A19 2.07441 0.00000 0.00036 -0.00011 0.00025 2.07465 A20 1.90891 0.00000 -0.00011 -0.00006 -0.00017 1.90875 A21 1.90853 0.00002 0.00005 0.00007 0.00011 1.90864 A22 1.90892 0.00000 -0.00011 -0.00006 -0.00017 1.90875 A23 1.90852 0.00002 0.00005 0.00007 0.00012 1.90864 A24 1.72166 -0.00005 -0.00037 0.00014 -0.00023 1.72143 A25 1.83754 -0.00002 -0.00009 -0.00022 -0.00031 1.83723 A26 1.94770 -0.00001 -0.00008 -0.00014 -0.00022 1.94748 A27 1.94769 -0.00001 -0.00008 -0.00014 -0.00021 1.94747 A28 1.95984 0.00000 -0.00030 -0.00012 -0.00043 1.95942 A29 1.95984 0.00000 -0.00030 -0.00012 -0.00043 1.95941 A30 1.81467 0.00005 0.00084 0.00073 0.00157 1.81624 A31 1.83702 0.00004 0.00015 -0.00009 0.00005 1.83708 A32 1.94816 -0.00004 -0.00032 -0.00025 -0.00056 1.94759 A33 1.94814 -0.00004 -0.00031 -0.00024 -0.00056 1.94759 A34 1.95919 0.00000 -0.00004 0.00005 0.00001 1.95920 A35 1.95919 0.00000 -0.00004 0.00005 0.00001 1.95920 A36 1.81559 0.00004 0.00054 0.00046 0.00101 1.81659 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D3 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D4 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D5 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.13064 -0.00002 -0.00048 -0.00037 -0.00085 2.12979 D11 -2.13064 0.00002 0.00047 0.00037 0.00084 -2.12981 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01096 -0.00002 -0.00048 -0.00037 -0.00085 -1.01181 D14 1.01094 0.00002 0.00047 0.00037 0.00084 1.01178 D15 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D19 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D20 2.12982 0.00000 -0.00014 -0.00014 -0.00028 2.12953 D21 -2.12974 0.00000 0.00013 0.00013 0.00026 -2.12947 D22 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D23 -1.01178 0.00000 -0.00015 -0.00014 -0.00028 -1.01206 D24 1.01185 0.00000 0.00013 0.00013 0.00027 1.01212 D25 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D28 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D29 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D30 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D31 -3.14159 0.00000 0.00001 -0.00002 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D33 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D37 -1.99183 0.00000 0.00015 -0.00012 0.00003 -1.99179 D38 2.16859 0.00004 0.00048 0.00026 0.00075 2.16934 D39 0.13093 -0.00003 -0.00018 -0.00050 -0.00068 0.13025 D40 1.99187 0.00000 -0.00015 0.00012 -0.00003 1.99184 D41 -0.13090 0.00003 0.00018 0.00050 0.00068 -0.13021 D42 -2.16856 -0.00004 -0.00048 -0.00026 -0.00074 -2.16930 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.12274 0.00003 0.00033 0.00038 0.00071 -2.12203 D45 2.12278 -0.00003 -0.00033 -0.00038 -0.00071 2.12207 D46 1.99212 -0.00001 -0.00027 0.00002 -0.00025 1.99187 D47 -0.13050 0.00001 0.00005 0.00035 0.00040 -0.13010 D48 -2.16847 -0.00004 -0.00058 -0.00031 -0.00089 -2.16935 D49 -1.99219 0.00001 0.00027 -0.00002 0.00026 -1.99193 D50 2.16838 0.00004 0.00059 0.00032 0.00090 2.16928 D51 0.13041 -0.00001 -0.00004 -0.00034 -0.00038 0.13003 D52 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 -2.12265 0.00003 0.00032 0.00033 0.00065 -2.12200 D54 2.12257 -0.00003 -0.00031 -0.00033 -0.00064 2.12193 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.012998D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3928 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4905 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4903 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4029 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3952 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4029 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.7787 -DE/DX = 0.0003 ! ! R16 R(11,17) 1.7799 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1098 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.1098 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1319 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.407 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1189 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4121 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.469 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4118 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1383 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.4665 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.4959 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.465 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0385 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.4966 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4059 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4578 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1363 -DE/DX = 0.0001 ! ! A19 A(12,11,13) 118.8548 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3726 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3507 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3728 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3504 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6438 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2835 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.5947 -DE/DX = 0.0 ! ! A27 A(1,14,16) 111.5943 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2907 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 103.9729 -DE/DX = 0.0001 ! ! A31 A(2,17,11) 105.2536 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6211 -DE/DX = 0.0 ! ! A33 A(2,17,19) 111.6204 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2536 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2531 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0256 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9993 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9998 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0005 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0764 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0769 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9992 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9239 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9228 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9998 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0296 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0248 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -179.9984 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9707 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9749 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0004 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0003 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1232 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2511 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.5018 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1258 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4999 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2492 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 0.0014 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.6242 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6264 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.14 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4772 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.244 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -114.1439 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2389 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4722 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0019 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6191 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.6142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152776 -0.827206 -0.000010 2 6 0 -1.732990 -0.826132 -0.000052 3 6 0 -1.035016 0.379122 0.000061 4 6 0 -1.747293 1.587716 0.000219 5 6 0 -3.142540 1.586592 0.000266 6 6 0 -3.852841 0.376822 0.000154 7 1 0 0.053420 0.386233 0.000025 8 1 0 -1.202729 2.531256 0.000307 9 1 0 -3.688637 2.529240 0.000395 10 1 0 -4.941272 0.382188 0.000190 11 16 0 -2.441696 -3.332614 -0.000355 12 8 0 -2.440981 -4.068092 -1.245751 13 8 0 -2.440919 -4.068453 1.244828 14 6 0 -3.791232 -2.173992 -0.000157 15 1 0 -4.461437 -2.308459 0.874347 16 1 0 -4.461494 -2.308233 -0.874653 17 6 0 -1.092461 -2.171720 -0.000215 18 1 0 -0.422696 -2.305666 -0.874878 19 1 0 -0.422711 -2.305871 0.874431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419786 0.000000 3 C 2.437239 1.392768 0.000000 4 C 2.794142 2.413890 1.402868 0.000000 5 C 2.413819 2.794292 2.428918 1.395248 0.000000 6 C 1.392758 2.437389 2.817826 2.428909 1.402880 7 H 3.428137 2.158955 1.088459 2.164746 3.413945 8 H 3.883549 3.399005 2.158660 1.089412 2.157605 9 H 3.398952 3.883693 3.415364 2.157610 1.089407 10 H 2.159017 3.428281 3.906258 3.413913 2.164723 11 S 2.604363 2.604749 3.969349 4.969089 4.968880 12 O 3.544272 3.544477 4.827680 5.832821 5.832682 13 O 3.544297 3.544508 4.827725 5.832874 5.832730 14 C 1.490456 2.460302 3.757009 4.281137 3.816123 15 H 2.161297 3.225878 4.441602 4.828132 4.204156 16 H 2.161292 3.225877 4.441593 4.828116 4.204138 17 C 2.460206 1.490263 2.551489 3.816041 4.281090 18 H 3.225612 2.161299 2.889384 4.204614 4.828364 19 H 3.225578 2.161291 2.889399 4.204615 4.828344 6 7 8 9 10 6 C 0.000000 7 H 3.906272 0.000000 8 H 3.415360 2.485766 0.000000 9 H 2.158673 4.312246 2.485909 0.000000 10 H 1.088444 4.994693 4.312215 2.485744 0.000000 11 S 3.968784 4.478328 5.993331 5.993012 4.477459 12 O 4.827306 5.254998 6.829152 6.828931 5.254409 13 O 4.827339 5.255044 6.829210 6.828980 5.254436 14 C 2.551558 4.619101 5.370262 4.704351 2.802972 15 H 2.888829 5.330078 5.899658 4.976378 2.869490 16 H 2.888817 5.330071 5.899641 4.976360 2.869478 17 C 3.756962 2.802886 4.704269 5.370210 4.619069 18 H 4.441544 2.870272 4.976969 5.899897 5.329900 19 H 4.441508 2.870315 4.976979 5.899874 5.329856 11 12 13 14 15 11 S 0.000000 12 O 1.446354 0.000000 13 O 1.446354 2.490579 0.000000 14 C 1.778666 2.638616 2.638619 0.000000 15 H 2.427623 3.416631 2.705056 1.109961 0.000000 16 H 2.427620 2.705049 3.416621 1.109962 1.749000 17 C 1.779918 2.639335 2.639330 2.698771 3.483325 18 H 2.428121 2.705026 3.416694 3.482744 4.401276 19 H 2.428117 3.416724 2.705005 3.482704 4.038727 16 17 18 19 16 H 0.000000 17 C 3.483341 0.000000 18 H 4.038799 1.109758 0.000000 19 H 4.401258 1.109760 1.749309 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 0.698550 -0.709681 -0.000119 2 6 0 0.698710 0.710105 -0.000076 3 6 0 1.903514 1.408855 -0.000190 4 6 0 3.112567 0.697356 -0.000348 5 6 0 3.112340 -0.697892 -0.000394 6 6 0 1.903028 -1.408971 -0.000282 7 1 0 1.909925 2.497295 -0.000154 8 1 0 4.055756 1.242527 -0.000435 9 1 0 4.055340 -1.243382 -0.000523 10 1 0 1.909095 -2.497399 -0.000318 11 16 0 -1.807316 -0.000214 0.000227 12 8 0 -2.542793 0.000028 1.245622 13 8 0 -2.543155 0.000089 -1.244956 14 6 0 -0.647825 -1.349004 0.000028 15 1 0 -0.781860 -2.019295 -0.874475 16 1 0 -0.781634 -2.019353 0.874524 17 6 0 -0.647290 1.349768 0.000086 18 1 0 -0.781667 2.019447 0.874750 19 1 0 -0.781872 2.019432 -0.874559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277535 0.6758873 0.6000161 ********************************************************************** 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 -- -1.17800 -1.11932 -1.04471 -1.03177 -0.99821 Alpha occ. eigenvalues -- -0.91465 -0.89290 -0.79306 -0.76067 -0.72279 Alpha occ. eigenvalues -- -0.64539 -0.59847 -0.59567 -0.59533 -0.55562 Alpha occ. eigenvalues -- -0.54847 -0.53905 -0.53420 -0.52357 -0.52249 Alpha occ. eigenvalues -- -0.48030 -0.47605 -0.45928 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40657 -0.37283 -0.36101 Alpha virt. eigenvalues -- -0.00752 -0.00746 0.02416 0.07692 0.09672 Alpha virt. eigenvalues -- 0.10714 0.12250 0.13359 0.13881 0.14549 Alpha virt. eigenvalues -- 0.15943 0.16291 0.16483 0.16955 0.17226 Alpha virt. eigenvalues -- 0.17722 0.18795 0.19786 0.20413 0.20672 Alpha virt. eigenvalues -- 0.20949 0.21152 0.21497 0.32233 0.32741 Alpha virt. eigenvalues -- 0.32971 0.34546 0.36216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956764 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.842465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842490 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555154 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924282 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924283 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772738 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772928 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772927 Mulliken charges: 1 1 C 0.043236 2 C 0.043348 3 C -0.169827 4 C -0.137175 5 C -0.137238 6 C -0.169816 7 H 0.157535 8 H 0.151137 9 H 0.151140 10 H 0.157510 11 S 2.444846 12 O -0.924282 13 O -0.924283 14 C -0.797600 15 H 0.227262 16 H 0.227263 17 C -0.797201 18 H 0.227072 19 H 0.227073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043236 2 C 0.043348 3 C -0.012292 4 C 0.013962 5 C 0.013901 6 C -0.012307 11 S 2.444846 12 O -0.924282 13 O -0.924283 14 C -0.343075 17 C -0.343056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5800 Y= -0.0070 Z= -0.0008 Tot= 5.5800 N-N= 3.409594679882D+02 E-N=-6.097599436365D+02 KE=-3.445690142863D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|ZWL115|23-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-3.1527758192,-0.8272060026,-0.0000095469 |C,-1.7329901018,-0.8261318819,-0.0000520924|C,-1.0350157949,0.3791215 678,0.0000611572|C,-1.7472928727,1.5877161878,0.0002190818|C,-3.142540 0129,1.5865915204,0.0002657452|C,-3.8528411361,0.3768216265,0.00015368 82|H,0.0534196114,0.3862331419,0.0000253496|H,-1.2027289207,2.53125634 47,0.0003069785|H,-3.6886366628,2.5292397612,0.0003945513|H,-4.9412721 734,0.3821884932,0.0001898503|S,-2.4416956826,-3.3326139952,-0.0003549 811|O,-2.4409808973,-4.068091614,-1.2457508776|O,-2.4409190198,-4.0684 528871,1.2448277187|C,-3.7912315561,-2.1739923485,-0.0001569066|H,-4.4 614370111,-2.3084587584,0.8743468573|H,-4.4614944109,-2.3082325591,-0. 8746529351|C,-1.092461187,-2.171720183,-0.0002148255|H,-0.422695776,-2 .3056657865,-0.8748780441|H,-0.4227107263,-2.3058712471,0.8744306514|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016439|RMSD=4.323e-009|RMSF= 1.300e-004|Dipole=-0.0041702,2.1953374,0.0002969|PG=C01 [X(C8H8O2S1)]| |@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:37:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1527758192,-0.8272060026,-0.0000095469 C,0,-1.7329901018,-0.8261318819,-0.0000520924 C,0,-1.0350157949,0.3791215678,0.0000611572 C,0,-1.7472928727,1.5877161878,0.0002190818 C,0,-3.1425400129,1.5865915204,0.0002657452 C,0,-3.8528411361,0.3768216265,0.0001536882 H,0,0.0534196114,0.3862331419,0.0000253496 H,0,-1.2027289207,2.5312563447,0.0003069785 H,0,-3.6886366628,2.5292397612,0.0003945513 H,0,-4.9412721734,0.3821884932,0.0001898503 S,0,-2.4416956826,-3.3326139952,-0.0003549811 O,0,-2.4409808973,-4.068091614,-1.2457508776 O,0,-2.4409190198,-4.0684528871,1.2448277187 C,0,-3.7912315561,-2.1739923485,-0.0001569066 H,0,-4.4614370111,-2.3084587584,0.8743468573 H,0,-4.4614944109,-2.3082325591,-0.8746529351 C,0,-1.092461187,-2.171720183,-0.0002148255 H,0,-0.422695776,-2.3056657865,-0.8748780441 H,0,-0.4227107263,-2.3058712471,0.8744306514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4029 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3952 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4029 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7787 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1098 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1319 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 115.407 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 124.461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1189 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 115.4121 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 124.469 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4118 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1383 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4665 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.4959 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0376 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.465 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0385 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.4966 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4059 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4578 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1363 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8548 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3726 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3507 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3504 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6438 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 105.2835 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 111.5947 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 111.5943 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2907 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2904 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 103.9729 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 105.2536 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 111.6211 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 111.6204 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2536 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2531 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0256 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9993 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 122.0764 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -122.0769 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 179.9992 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -57.9239 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 57.9228 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 0.0019 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 122.0296 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -122.0248 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -179.9984 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -57.9707 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 57.9749 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9996 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -114.1232 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.2511 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.5018 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 114.1258 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4999 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.2492 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 0.0014 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.6242 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.6264 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 114.14 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4772 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.244 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -114.1439 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.2389 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4722 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -0.0019 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.6191 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.6142 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 -3.152776 -0.827206 -0.000010 2 6 0 -1.732990 -0.826132 -0.000052 3 6 0 -1.035016 0.379122 0.000061 4 6 0 -1.747293 1.587716 0.000219 5 6 0 -3.142540 1.586592 0.000266 6 6 0 -3.852841 0.376822 0.000154 7 1 0 0.053420 0.386233 0.000025 8 1 0 -1.202729 2.531256 0.000307 9 1 0 -3.688637 2.529240 0.000395 10 1 0 -4.941272 0.382188 0.000190 11 16 0 -2.441696 -3.332614 -0.000355 12 8 0 -2.440981 -4.068092 -1.245751 13 8 0 -2.440919 -4.068453 1.244828 14 6 0 -3.791232 -2.173992 -0.000157 15 1 0 -4.461437 -2.308459 0.874347 16 1 0 -4.461494 -2.308233 -0.874653 17 6 0 -1.092461 -2.171720 -0.000215 18 1 0 -0.422696 -2.305666 -0.874878 19 1 0 -0.422711 -2.305871 0.874431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419786 0.000000 3 C 2.437239 1.392768 0.000000 4 C 2.794142 2.413890 1.402868 0.000000 5 C 2.413819 2.794292 2.428918 1.395248 0.000000 6 C 1.392758 2.437389 2.817826 2.428909 1.402880 7 H 3.428137 2.158955 1.088459 2.164746 3.413945 8 H 3.883549 3.399005 2.158660 1.089412 2.157605 9 H 3.398952 3.883693 3.415364 2.157610 1.089407 10 H 2.159017 3.428281 3.906258 3.413913 2.164723 11 S 2.604363 2.604749 3.969349 4.969089 4.968880 12 O 3.544272 3.544477 4.827680 5.832821 5.832682 13 O 3.544297 3.544508 4.827725 5.832874 5.832730 14 C 1.490456 2.460302 3.757009 4.281137 3.816123 15 H 2.161297 3.225878 4.441602 4.828132 4.204156 16 H 2.161292 3.225877 4.441593 4.828116 4.204138 17 C 2.460206 1.490263 2.551489 3.816041 4.281090 18 H 3.225612 2.161299 2.889384 4.204614 4.828364 19 H 3.225578 2.161291 2.889399 4.204615 4.828344 6 7 8 9 10 6 C 0.000000 7 H 3.906272 0.000000 8 H 3.415360 2.485766 0.000000 9 H 2.158673 4.312246 2.485909 0.000000 10 H 1.088444 4.994693 4.312215 2.485744 0.000000 11 S 3.968784 4.478328 5.993331 5.993012 4.477459 12 O 4.827306 5.254998 6.829152 6.828931 5.254409 13 O 4.827339 5.255044 6.829210 6.828980 5.254436 14 C 2.551558 4.619101 5.370262 4.704351 2.802972 15 H 2.888829 5.330078 5.899658 4.976378 2.869490 16 H 2.888817 5.330071 5.899641 4.976360 2.869478 17 C 3.756962 2.802886 4.704269 5.370210 4.619069 18 H 4.441544 2.870272 4.976969 5.899897 5.329900 19 H 4.441508 2.870315 4.976979 5.899874 5.329856 11 12 13 14 15 11 S 0.000000 12 O 1.446354 0.000000 13 O 1.446354 2.490579 0.000000 14 C 1.778666 2.638616 2.638619 0.000000 15 H 2.427623 3.416631 2.705056 1.109961 0.000000 16 H 2.427620 2.705049 3.416621 1.109962 1.749000 17 C 1.779918 2.639335 2.639330 2.698771 3.483325 18 H 2.428121 2.705026 3.416694 3.482744 4.401276 19 H 2.428117 3.416724 2.705005 3.482704 4.038727 16 17 18 19 16 H 0.000000 17 C 3.483341 0.000000 18 H 4.038799 1.109758 0.000000 19 H 4.401258 1.109760 1.749309 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 0.698550 -0.709681 -0.000119 2 6 0 0.698710 0.710105 -0.000076 3 6 0 1.903514 1.408855 -0.000190 4 6 0 3.112567 0.697356 -0.000348 5 6 0 3.112340 -0.697892 -0.000394 6 6 0 1.903028 -1.408971 -0.000282 7 1 0 1.909925 2.497295 -0.000154 8 1 0 4.055756 1.242527 -0.000435 9 1 0 4.055340 -1.243382 -0.000523 10 1 0 1.909095 -2.497399 -0.000318 11 16 0 -1.807316 -0.000214 0.000227 12 8 0 -2.542793 0.000028 1.245622 13 8 0 -2.543155 0.000089 -1.244956 14 6 0 -0.647825 -1.349004 0.000028 15 1 0 -0.781860 -2.019295 -0.874475 16 1 0 -0.781634 -2.019353 0.874524 17 6 0 -0.647290 1.349768 0.000086 18 1 0 -0.781667 2.019447 0.874750 19 1 0 -0.781872 2.019432 -0.874559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277535 0.6758873 0.6000161 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 340.9594679882 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: "H:\Transition_state\Exercise 3\C_pdt_opt_pm6.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) = -0.101643862057 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=3.87D+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=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.97D-09 Max=3.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17800 -1.11932 -1.04471 -1.03177 -0.99821 Alpha occ. eigenvalues -- -0.91465 -0.89290 -0.79306 -0.76067 -0.72279 Alpha occ. eigenvalues -- -0.64539 -0.59847 -0.59567 -0.59533 -0.55562 Alpha occ. eigenvalues -- -0.54847 -0.53905 -0.53420 -0.52357 -0.52249 Alpha occ. eigenvalues -- -0.48030 -0.47605 -0.45928 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40657 -0.37283 -0.36101 Alpha virt. eigenvalues -- -0.00752 -0.00746 0.02416 0.07692 0.09672 Alpha virt. eigenvalues -- 0.10714 0.12250 0.13359 0.13881 0.14549 Alpha virt. eigenvalues -- 0.15943 0.16291 0.16483 0.16955 0.17226 Alpha virt. eigenvalues -- 0.17722 0.18795 0.19786 0.20413 0.20672 Alpha virt. eigenvalues -- 0.20949 0.21152 0.21497 0.32233 0.32741 Alpha virt. eigenvalues -- 0.32971 0.34546 0.36216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956764 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.842465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848861 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842490 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555154 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924282 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924283 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772738 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772928 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772927 Mulliken charges: 1 1 C 0.043236 2 C 0.043348 3 C -0.169827 4 C -0.137175 5 C -0.137238 6 C -0.169816 7 H 0.157535 8 H 0.151137 9 H 0.151139 10 H 0.157510 11 S 2.444846 12 O -0.924282 13 O -0.924283 14 C -0.797600 15 H 0.227262 16 H 0.227263 17 C -0.797201 18 H 0.227072 19 H 0.227073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043236 2 C 0.043348 3 C -0.012292 4 C 0.013962 5 C 0.013902 6 C -0.012307 11 S 2.444846 12 O -0.924282 13 O -0.924283 14 C -0.343075 17 C -0.343056 APT charges: 1 1 C 0.135560 2 C 0.135551 3 C -0.190418 4 C -0.187154 5 C -0.187504 6 C -0.190233 7 H 0.187832 8 H 0.190306 9 H 0.190314 10 H 0.187788 11 S 3.462625 12 O -1.257810 13 O -1.257810 14 C -1.153917 15 H 0.272083 16 H 0.272085 17 C -1.152842 18 H 0.271816 19 H 0.271813 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135560 2 C 0.135551 3 C -0.002586 4 C 0.003153 5 C 0.002809 6 C -0.002444 11 S 3.462625 12 O -1.257810 13 O -1.257810 14 C -0.609749 17 C -0.609213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5800 Y= -0.0070 Z= -0.0008 Tot= 5.5800 N-N= 3.409594679882D+02 E-N=-6.097599436445D+02 KE=-3.445690142634D+01 Exact polarizability: 112.851 0.014 89.455 -0.008 0.001 42.409 Approx polarizability: 83.510 0.008 79.026 -0.005 0.001 32.936 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 --- -7.6650 -3.6737 -2.4162 -0.0094 0.0625 0.1150 Low frequencies --- 50.9200 127.4156 230.4841 Diagonal vibrational polarizability: 47.8379994 41.0635630 111.2304643 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 -- 50.9169 127.4152 230.4841 Red. masses -- 5.0370 3.8400 3.4982 Frc consts -- 0.0077 0.0367 0.1095 IR Inten -- 7.8120 0.0000 12.2244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.10 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 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 13 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 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 -- 263.1004 298.7748 299.3413 Red. masses -- 3.2581 10.6926 5.9185 Frc consts -- 0.1329 0.5624 0.3125 IR Inten -- 0.0000 13.2409 20.8803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.16 -0.05 0.00 -0.04 0.25 0.00 2 6 0.00 0.00 0.03 -0.17 -0.03 0.00 0.01 0.25 0.00 3 6 0.00 0.00 -0.02 -0.23 0.03 0.00 0.14 0.04 0.00 4 6 0.00 0.00 -0.04 -0.24 0.03 0.00 0.05 -0.16 0.00 5 6 0.00 0.00 0.04 -0.22 0.03 0.00 -0.09 -0.16 0.00 6 6 0.00 0.00 0.02 -0.18 -0.04 0.00 -0.18 0.04 0.00 7 1 0.00 0.00 -0.03 -0.27 0.03 0.00 0.35 0.04 0.00 8 1 0.00 0.00 -0.09 -0.24 0.03 0.00 0.12 -0.28 0.00 9 1 0.00 0.00 0.09 -0.20 0.06 0.00 -0.16 -0.28 0.00 10 1 0.00 0.00 0.03 -0.15 -0.04 0.00 -0.39 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.22 0.00 0.41 0.04 0.16 0.04 -0.23 0.01 13 8 0.00 -0.22 0.00 0.41 0.04 -0.16 0.04 -0.23 -0.01 14 6 0.00 0.00 -0.18 -0.09 -0.14 0.00 0.04 0.14 0.00 15 1 0.03 0.24 -0.38 -0.12 -0.13 0.00 0.09 0.12 0.00 16 1 -0.03 -0.24 -0.38 -0.12 -0.13 0.00 0.09 0.12 0.00 17 6 0.00 0.00 0.18 -0.07 0.09 0.00 -0.06 0.17 0.00 18 1 0.03 -0.24 0.38 -0.08 0.09 0.00 -0.11 0.14 0.00 19 1 -0.03 0.24 0.38 -0.08 0.09 0.00 -0.11 0.14 0.00 7 8 9 A A A Frequencies -- 324.5672 403.6730 449.9703 Red. masses -- 2.6817 2.5588 6.7315 Frc consts -- 0.1664 0.2457 0.8030 IR Inten -- 7.9379 14.2265 151.1854 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 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 15 1 -0.01 0.30 -0.36 0.12 0.12 -0.12 -0.30 0.17 0.00 16 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 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 -- 455.0072 495.9156 535.1743 Red. masses -- 2.3521 12.6021 6.0885 Frc consts -- 0.2869 1.8260 1.0274 IR Inten -- 0.0000 151.7176 0.4656 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 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 15 1 0.10 0.13 -0.13 -0.09 0.15 -0.02 -0.27 -0.12 0.01 16 1 -0.10 -0.13 -0.13 -0.09 0.15 0.02 -0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.11 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.28 -0.12 0.01 19 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9375 637.8689 796.5046 Red. masses -- 6.5188 2.5557 1.1837 Frc consts -- 1.3231 0.6127 0.4425 IR Inten -- 23.0708 0.0000 43.5984 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 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 13 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 14 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 15 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 17 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 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 -- 798.1897 824.6016 850.4314 Red. masses -- 4.5331 5.8579 6.3742 Frc consts -- 1.7016 2.3468 2.7162 IR Inten -- 38.4118 11.9831 199.0279 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 0.02 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 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 -0.01 0.06 0.00 0.30 0.08 0.00 0.13 -0.10 0.00 9 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 -0.04 0.06 0.00 0.15 -0.22 0.00 -0.09 0.01 0.00 11 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 -0.15 0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 15 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 0.26 -0.28 0.03 16 1 -0.26 0.32 0.02 0.20 0.13 0.02 0.26 -0.28 -0.03 17 6 -0.15 -0.33 0.00 -0.13 0.14 0.00 -0.24 -0.29 0.00 18 1 -0.26 -0.33 0.02 -0.20 0.13 -0.02 -0.25 -0.26 0.03 19 1 -0.26 -0.33 -0.02 -0.20 0.13 0.02 -0.25 -0.26 -0.03 19 20 21 A A A Frequencies -- 874.4196 884.8093 899.9574 Red. masses -- 1.4891 2.9391 1.8422 Frc consts -- 0.6709 1.3557 0.8791 IR Inten -- 0.0008 11.5731 62.1680 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 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 -0.18 0.12 -0.10 0.00 0.00 0.00 0.30 9 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 -0.08 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 15 1 -0.07 0.32 -0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 16 1 0.07 -0.32 -0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 18 1 -0.07 -0.33 0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 19 1 0.07 0.33 0.16 -0.37 0.08 0.03 0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.1137 956.4304 983.6050 Red. masses -- 1.4413 1.4835 1.6448 Frc consts -- 0.7080 0.7995 0.9376 IR Inten -- 0.0025 1.9609 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 1 0.00 0.00 0.48 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.7281 1035.7160 1052.0403 Red. masses -- 15.6309 1.2136 1.1916 Frc consts -- 9.7462 0.7670 0.7770 IR Inten -- 439.2471 92.9220 0.0028 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 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.05 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 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 17 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 19 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.8730 1136.6484 1146.4496 Red. masses -- 3.4553 1.4838 1.5224 Frc consts -- 2.3608 1.1295 1.1789 IR Inten -- 76.2024 15.6296 7.6511 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 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 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 1 -0.48 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.32 0.00 0.11 -0.39 0.00 -0.27 0.48 0.00 9 1 0.23 0.32 0.00 0.11 0.39 0.00 0.27 0.48 0.00 10 1 -0.48 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 -0.01 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 -0.01 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.8258 1203.8485 1208.7526 Red. masses -- 6.4171 1.1288 1.1611 Frc consts -- 5.3165 0.9638 0.9996 IR Inten -- 628.3336 133.6814 27.9500 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 0.00 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 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 0.33 -0.26 0.09 -0.17 0.34 -0.26 0.18 -0.35 0.27 16 1 -0.33 0.26 0.09 -0.17 0.34 0.26 0.18 -0.35 -0.27 17 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 -0.33 -0.26 0.09 0.18 0.35 -0.27 0.19 0.34 -0.26 19 1 0.33 0.26 0.09 0.18 0.35 0.27 0.19 0.34 0.26 34 35 36 A A A Frequencies -- 1219.0063 1232.5171 1245.9877 Red. masses -- 1.1985 1.2327 1.3679 Frc consts -- 1.0493 1.1033 1.2512 IR Inten -- 54.1379 120.5396 294.8926 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 0.01 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 9 1 -0.14 -0.21 0.00 -0.25 -0.44 0.00 0.21 0.26 0.00 10 1 -0.06 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 11 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.05 -0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 0.40 0.08 -0.14 16 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.08 0.14 17 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.15 0.18 0.14 -0.15 0.16 0.39 -0.09 0.15 19 1 0.40 -0.15 -0.18 0.14 -0.15 -0.16 0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.2130 1288.7454 1375.0632 Red. masses -- 1.9360 1.5839 3.9619 Frc consts -- 1.8000 1.5499 4.4136 IR Inten -- 51.1600 0.2563 57.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 -0.08 0.00 0.00 0.22 -0.01 0.00 2 6 -0.06 0.14 0.00 0.08 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 -0.02 -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 1 -0.62 -0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 8 1 0.06 -0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 11 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 6 -0.09 -0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.10 -0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 16 1 -0.03 0.10 0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 17 6 0.09 -0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 0.03 0.11 -0.13 0.22 0.04 0.03 0.15 0.04 0.04 19 1 0.03 0.11 0.13 0.22 0.04 -0.03 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1497.6797 1518.7322 1642.6622 Red. masses -- 5.1427 5.6160 10.3198 Frc consts -- 6.7964 7.6320 16.4066 IR Inten -- 6.1388 78.6053 0.8958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.33 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.33 0.00 3 6 0.08 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -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 -0.08 0.21 0.00 7 1 -0.02 -0.15 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.15 0.13 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 16 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 17 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 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 -- 1660.6126 2657.8549 2659.2884 Red. masses -- 11.3466 1.0840 1.0852 Frc consts -- 18.4355 4.5118 4.5217 IR Inten -- 2.7096 14.9772 311.1332 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 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.05 15 1 0.03 -0.02 0.03 0.08 0.38 0.45 -0.05 -0.24 -0.29 16 1 0.03 -0.02 -0.03 -0.08 -0.38 0.45 0.05 0.24 -0.29 17 6 0.06 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 18 1 -0.03 -0.02 0.03 0.05 -0.24 -0.29 0.08 -0.38 -0.45 19 1 -0.03 -0.02 -0.03 -0.05 0.24 -0.29 -0.08 0.38 -0.45 46 47 48 A A A Frequencies -- 2740.6502 2745.9951 2747.2332 Red. masses -- 1.0500 1.0533 1.0690 Frc consts -- 4.6469 4.6797 4.7533 IR Inten -- 262.1424 23.7625 5.6919 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 0.02 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 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 8 1 0.07 0.04 0.00 0.00 0.00 0.00 0.55 0.32 0.00 9 1 -0.06 0.04 0.00 -0.03 0.02 0.00 -0.55 0.32 0.00 10 1 0.00 -0.14 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 15 1 0.06 0.30 0.40 -0.06 -0.28 -0.37 -0.01 -0.05 -0.06 16 1 0.06 0.30 -0.40 -0.06 -0.28 0.37 -0.01 -0.05 0.06 17 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 18 1 -0.06 0.28 0.37 -0.06 0.29 0.39 0.01 -0.06 -0.08 19 1 -0.06 0.28 -0.37 -0.06 0.29 -0.39 0.01 -0.06 0.08 49 50 51 A A A Frequencies -- 2753.8270 2758.2579 2767.5597 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7808 4.8061 4.8659 IR Inten -- 89.2971 334.1452 81.4967 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 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.05 -0.07 0.01 0.04 0.05 -0.01 -0.07 -0.08 16 1 -0.01 -0.05 0.07 0.01 0.04 -0.05 -0.01 -0.07 0.08 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.05 0.07 -0.01 0.04 0.05 -0.01 0.07 0.09 19 1 -0.01 0.05 -0.07 -0.01 0.04 -0.05 -0.01 0.07 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 713.970402670.180713007.82112 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 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) 0.12131 0.03244 0.02880 Rotational constants (GHZ): 2.52775 0.67589 0.60002 Zero-point vibrational energy 357587.6 (Joules/Mol) 85.46549 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.26 183.32 331.61 378.54 429.87 (Kelvin) 430.68 466.98 580.79 647.41 654.65 713.51 770.00 844.47 917.75 1145.99 1148.42 1186.42 1223.58 1258.09 1273.04 1294.84 1313.77 1376.09 1415.19 1480.11 1490.16 1513.65 1549.38 1635.38 1649.48 1706.14 1732.07 1739.12 1753.88 1773.31 1792.70 1807.41 1854.21 1978.41 2154.82 2185.11 2363.42 2389.25 3824.06 3826.12 3943.18 3950.87 3952.65 3962.14 3968.51 3981.90 Zero-point correction= 0.136198 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101626 Sum of electronic and zero-point Energies= 0.034554 Sum of electronic and thermal Energies= 0.043590 Sum of electronic and thermal Enthalpies= 0.044534 Sum of electronic and thermal Free Energies= -0.000018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.999 93.766 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.038 22.373 Vibration 1 0.595 1.977 4.781 Vibration 2 0.611 1.926 2.985 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.641 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.287 Vibration 8 0.769 1.462 0.949 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.180023D-46 -46.744672 -107.633585 Total V=0 0.797792D+16 15.901890 36.615454 Vib (Bot) 0.245319D-60 -60.610269 -139.560302 Vib (Bot) 1 0.405964D+01 0.608488 1.401094 Vib (Bot) 2 0.160103D+01 0.204401 0.470650 Vib (Bot) 3 0.854361D+00 -0.068358 -0.157401 Vib (Bot) 4 0.737111D+00 -0.132467 -0.305017 Vib (Bot) 5 0.636960D+00 -0.195888 -0.451048 Vib (Bot) 6 0.635553D+00 -0.196848 -0.453260 Vib (Bot) 7 0.577590D+00 -0.238380 -0.548891 Vib (Bot) 8 0.440346D+00 -0.356206 -0.820194 Vib (Bot) 9 0.381117D+00 -0.418941 -0.964648 Vib (Bot) 10 0.375354D+00 -0.425559 -0.979887 Vib (Bot) 11 0.332613D+00 -0.478061 -1.100776 Vib (Bot) 12 0.297393D+00 -0.526669 -1.212701 Vib (Bot) 13 0.257816D+00 -0.588689 -1.355507 Vib (V=0) 0.108716D+03 2.036293 4.688737 Vib (V=0) 1 0.459032D+01 0.661843 1.523949 Vib (V=0) 2 0.217729D+01 0.337917 0.778082 Vib (V=0) 3 0.148992D+01 0.173162 0.398720 Vib (V=0) 4 0.139069D+01 0.143231 0.329802 Vib (V=0) 5 0.130976D+01 0.117193 0.269847 Vib (V=0) 6 0.130866D+01 0.116826 0.269002 Vib (V=0) 7 0.126394D+01 0.101728 0.234237 Vib (V=0) 8 0.116626D+01 0.066796 0.153804 Vib (V=0) 9 0.112869D+01 0.052574 0.121057 Vib (V=0) 10 0.112521D+01 0.051234 0.117972 Vib (V=0) 11 0.110053D+01 0.041600 0.095788 Vib (V=0) 12 0.108176D+01 0.034130 0.078588 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857201D+06 5.933083 13.661428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260290 -0.000051200 -0.000000009 2 6 -0.000286410 0.000022597 0.000000147 3 6 0.000012852 0.000289639 -0.000000183 4 6 0.000274527 -0.000165316 0.000000042 5 6 -0.000276079 -0.000172462 0.000000569 6 6 0.000010623 0.000297288 -0.000000485 7 1 -0.000013911 -0.000044984 0.000000104 8 1 -0.000031955 0.000021382 -0.000000040 9 1 0.000031679 0.000021766 -0.000000181 10 1 0.000012193 -0.000050705 0.000000048 11 16 0.000364793 -0.000032797 0.000000000 12 8 -0.000012146 -0.000041604 -0.000095955 13 8 -0.000012426 -0.000041549 0.000095999 14 6 -0.000358707 0.000084152 -0.000000368 15 1 0.000044451 0.000028655 0.000091878 16 1 0.000044350 0.000028552 -0.000091541 17 6 -0.000082941 -0.000271430 0.000000459 18 1 0.000009260 0.000039131 -0.000108998 19 1 0.000009556 0.000038884 0.000108511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364793 RMS 0.000130042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289006 RMS 0.000056311 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 0.00529 0.01155 0.01230 0.01309 Eigenvalues --- 0.01597 0.02132 0.02615 0.02740 0.02785 Eigenvalues --- 0.03019 0.03128 0.03163 0.03189 0.05143 Eigenvalues --- 0.05983 0.06204 0.06602 0.07700 0.07739 Eigenvalues --- 0.08944 0.09145 0.10738 0.10894 0.10961 Eigenvalues --- 0.10968 0.14915 0.15376 0.15462 0.16234 Eigenvalues --- 0.16737 0.21609 0.22434 0.24294 0.25036 Eigenvalues --- 0.25138 0.26293 0.26404 0.27469 0.28072 Eigenvalues --- 0.28320 0.28547 0.36984 0.39096 0.46363 Eigenvalues --- 0.46677 0.51525 0.52370 0.53860 0.54562 Eigenvalues --- 0.68765 Angle between quadratic step and forces= 43.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044987 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68301 -0.00016 0.00000 -0.00114 -0.00114 2.68187 R2 2.63193 0.00011 0.00000 0.00087 0.00087 2.63280 R3 2.81655 0.00006 0.00000 0.00018 0.00018 2.81674 R4 2.63195 0.00012 0.00000 0.00085 0.00085 2.63280 R5 2.81619 0.00014 0.00000 0.00055 0.00055 2.81674 R6 2.65104 -0.00016 0.00000 -0.00100 -0.00100 2.65004 R7 2.05689 -0.00001 0.00000 -0.00006 -0.00006 2.05683 R8 2.63664 0.00017 0.00000 0.00103 0.00103 2.63767 R9 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R10 2.65106 -0.00017 0.00000 -0.00102 -0.00102 2.65004 R11 2.05868 0.00000 0.00000 0.00002 0.00002 2.05870 R12 2.05686 -0.00001 0.00000 -0.00003 -0.00003 2.05683 R13 2.73321 0.00010 0.00000 0.00016 0.00016 2.73338 R14 2.73321 0.00010 0.00000 0.00016 0.00016 2.73338 R15 3.36119 0.00029 0.00000 0.00159 0.00159 3.36278 R16 3.36356 -0.00013 0.00000 -0.00077 -0.00077 3.36278 R17 2.09752 0.00004 0.00000 -0.00005 -0.00005 2.09747 R18 2.09752 0.00004 0.00000 -0.00006 -0.00006 2.09747 R19 2.09714 0.00009 0.00000 0.00033 0.00033 2.09747 R20 2.09714 0.00009 0.00000 0.00033 0.00033 2.09747 A1 2.09670 0.00001 0.00000 -0.00001 -0.00001 2.09669 A2 2.01423 0.00001 0.00000 0.00029 0.00029 2.01453 A3 2.17225 -0.00002 0.00000 -0.00029 -0.00029 2.17197 A4 2.09647 0.00001 0.00000 0.00022 0.00022 2.09669 A5 2.01432 0.00003 0.00000 0.00020 0.00020 2.01453 A6 2.17239 -0.00004 0.00000 -0.00042 -0.00042 2.17197 A7 2.08413 -0.00002 0.00000 -0.00020 -0.00020 2.08392 A8 2.10225 -0.00004 0.00000 -0.00066 -0.00066 2.10158 A9 2.09681 0.00005 0.00000 0.00087 0.00087 2.09768 A10 2.10254 0.00000 0.00000 0.00003 0.00003 2.10257 A11 2.08560 0.00004 0.00000 0.00074 0.00074 2.08634 A12 2.09505 -0.00004 0.00000 -0.00077 -0.00077 2.09428 A13 2.10251 0.00000 0.00000 0.00006 0.00006 2.10257 A14 2.09507 -0.00004 0.00000 -0.00079 -0.00079 2.09428 A15 2.08561 0.00004 0.00000 0.00073 0.00073 2.08634 A16 2.08403 -0.00001 0.00000 -0.00010 -0.00010 2.08393 A17 2.10238 -0.00005 0.00000 -0.00080 -0.00080 2.10158 A18 2.09677 0.00006 0.00000 0.00090 0.00090 2.09768 A19 2.07441 0.00000 0.00000 0.00022 0.00022 2.07463 A20 1.90891 0.00000 0.00000 -0.00024 -0.00024 1.90867 A21 1.90853 0.00002 0.00000 0.00014 0.00014 1.90867 A22 1.90892 0.00000 0.00000 -0.00024 -0.00024 1.90867 A23 1.90852 0.00002 0.00000 0.00015 0.00015 1.90867 A24 1.72166 -0.00005 0.00000 -0.00008 -0.00008 1.72158 A25 1.83754 -0.00002 0.00000 -0.00047 -0.00047 1.83707 A26 1.94770 -0.00001 0.00000 -0.00038 -0.00038 1.94732 A27 1.94769 -0.00001 0.00000 -0.00037 -0.00037 1.94732 A28 1.95984 0.00000 0.00000 -0.00045 -0.00045 1.95940 A29 1.95984 0.00000 0.00000 -0.00044 -0.00044 1.95940 A30 1.81467 0.00005 0.00000 0.00207 0.00207 1.81674 A31 1.83702 0.00004 0.00000 0.00005 0.00005 1.83707 A32 1.94816 -0.00004 0.00000 -0.00084 -0.00084 1.94732 A33 1.94814 -0.00004 0.00000 -0.00082 -0.00082 1.94732 A34 1.95919 0.00000 0.00000 0.00020 0.00020 1.95940 A35 1.95919 0.00000 0.00000 0.00021 0.00021 1.95940 A36 1.81559 0.00004 0.00000 0.00115 0.00115 1.81673 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.13064 -0.00002 0.00000 -0.00105 -0.00105 2.12959 D11 -2.13064 0.00002 0.00000 0.00106 0.00106 -2.12959 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D13 -1.01096 -0.00002 0.00000 -0.00104 -0.00104 -1.01201 D14 1.01094 0.00002 0.00000 0.00106 0.00106 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 2.12982 0.00000 0.00000 -0.00023 -0.00023 2.12959 D21 -2.12974 0.00000 0.00000 0.00015 0.00015 -2.12959 D22 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D23 -1.01178 0.00000 0.00000 -0.00023 -0.00023 -1.01201 D24 1.01185 0.00000 0.00000 0.00015 0.00015 1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -1.99183 0.00000 0.00000 -0.00007 -0.00007 -1.99189 D38 2.16859 0.00004 0.00000 0.00095 0.00095 2.16954 D39 0.13093 -0.00003 0.00000 -0.00108 -0.00108 0.12985 D40 1.99187 0.00000 0.00000 0.00002 0.00002 1.99189 D41 -0.13090 0.00003 0.00000 0.00105 0.00104 -0.12985 D42 -2.16856 -0.00004 0.00000 -0.00099 -0.00099 -2.16954 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -2.12274 0.00003 0.00000 0.00100 0.00100 -2.12175 D45 2.12278 -0.00003 0.00000 -0.00103 -0.00103 2.12175 D46 1.99212 -0.00001 0.00000 -0.00022 -0.00022 1.99189 D47 -0.13050 0.00001 0.00000 0.00065 0.00065 -0.12985 D48 -2.16847 -0.00004 0.00000 -0.00108 -0.00108 -2.16954 D49 -1.99219 0.00001 0.00000 0.00029 0.00029 -1.99189 D50 2.16838 0.00004 0.00000 0.00117 0.00117 2.16954 D51 0.13041 -0.00001 0.00000 -0.00056 -0.00056 0.12985 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12265 0.00003 0.00000 0.00091 0.00091 -2.12175 D54 2.12257 -0.00003 0.00000 -0.00082 -0.00082 2.12175 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-1.339305D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3928 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4905 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4903 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4029 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3952 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4029 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.7787 -DE/DX = 0.0003 ! ! R16 R(11,17) 1.7799 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1098 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.1098 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1319 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.407 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1189 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4121 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.469 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4118 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1383 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.4665 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.4959 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.465 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0385 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.4966 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4059 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4578 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1363 -DE/DX = 0.0001 ! ! A19 A(12,11,13) 118.8548 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3726 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3507 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3728 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3504 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6438 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2835 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.5947 -DE/DX = 0.0 ! ! A27 A(1,14,16) 111.5943 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2907 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 103.9729 -DE/DX = 0.0001 ! ! A31 A(2,17,11) 105.2536 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6211 -DE/DX = 0.0 ! ! A33 A(2,17,19) 111.6204 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2536 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2531 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0256 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -180.0007 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -180.0007 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0002 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0008 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0005 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0764 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0769 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9992 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9239 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9228 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0002 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0296 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0248 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) 180.0016 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9707 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9749 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0004 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0001 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0003 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1232 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2511 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.5018 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1258 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4999 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2492 -DE/DX = 0.0 ! ! D43 D(17,11,14,1) 0.0014 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.6242 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6264 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.14 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4772 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.244 -DE/DX = 0.0 ! ! D49 D(13,11,17,2) -114.1439 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2389 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4722 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0019 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6191 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:37:11 2018.