Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8592. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.906 1.00986 0.1148 C -2.43044 2.02075 -0.83718 C -3.56399 1.91822 -1.53158 H -3.90999 2.67173 -2.22528 C -1.19355 3.74306 0.43349 C -0.70421 2.81857 1.27536 H -1.34625 4.78785 0.6583 H -0.39597 3.00449 2.29677 C -2.49595 -0.15374 0.39935 H -2.08891 -0.87715 1.09012 H -3.42331 -0.47685 -0.05177 H -4.22664 1.06526 -1.46727 C -1.51422 3.23607 -0.95702 H -1.87472 4.0119 -1.6617 C -0.59556 1.43095 0.73557 H -0.2063 0.69577 1.46222 O 0.26476 2.61538 -1.77279 S 1.10554 1.38093 -0.9567 O 1.03474 0.1219 -1.68488 Add virtual bond connecting atoms O17 and C13 Dist= 3.88D+00. The following ModRedundant input section has been read: B 13 17 F B 15 18 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 estimate D2E/DX2 ! ! R2 R(1,9) 1.3353 estimate D2E/DX2 ! ! R3 R(1,15) 1.5099 estimate D2E/DX2 ! ! R4 R(2,3) 1.3333 estimate D2E/DX2 ! ! R5 R(2,13) 1.5267 estimate D2E/DX2 ! ! R6 R(3,4) 1.0811 estimate D2E/DX2 ! ! R7 R(3,12) 1.082 estimate D2E/DX2 ! ! R8 R(5,6) 1.3427 estimate D2E/DX2 ! ! R9 R(5,7) 1.0796 estimate D2E/DX2 ! ! R10 R(5,13) 1.5144 estimate D2E/DX2 ! ! R11 R(6,8) 1.083 estimate D2E/DX2 ! ! R12 R(6,15) 1.4929 estimate D2E/DX2 ! ! R13 R(9,10) 1.0799 estimate D2E/DX2 ! ! R14 R(9,11) 1.0807 estimate D2E/DX2 ! ! R15 R(13,14) 1.1084 estimate D2E/DX2 ! ! R16 R(13,17) 2.0532 Frozen ! ! R17 R(15,16) 1.1046 estimate D2E/DX2 ! ! R18 R(15,18) 2.4 Frozen ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(18,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,9) 125.0335 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.3572 estimate D2E/DX2 ! ! A3 A(9,1,15) 122.6058 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.595 estimate D2E/DX2 ! ! A5 A(1,2,13) 112.3617 estimate D2E/DX2 ! ! A6 A(3,2,13) 122.0431 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.5534 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3898 estimate D2E/DX2 ! ! A9 A(4,3,12) 113.0529 estimate D2E/DX2 ! ! A10 A(6,5,7) 125.9675 estimate D2E/DX2 ! ! A11 A(6,5,13) 114.984 estimate D2E/DX2 ! ! A12 A(7,5,13) 119.0298 estimate D2E/DX2 ! ! A13 A(5,6,8) 125.2309 estimate D2E/DX2 ! ! A14 A(5,6,15) 116.0908 estimate D2E/DX2 ! ! A15 A(8,6,15) 118.6772 estimate D2E/DX2 ! ! A16 A(1,9,10) 123.6104 estimate D2E/DX2 ! ! A17 A(1,9,11) 123.416 estimate D2E/DX2 ! ! A18 A(10,9,11) 112.9656 estimate D2E/DX2 ! ! A19 A(2,13,5) 108.7539 estimate D2E/DX2 ! ! A20 A(2,13,14) 114.3262 estimate D2E/DX2 ! ! A21 A(2,13,17) 108.0908 estimate D2E/DX2 ! ! A22 A(5,13,14) 114.7277 estimate D2E/DX2 ! ! A23 A(5,13,17) 106.413 estimate D2E/DX2 ! ! A24 A(14,13,17) 103.9346 estimate D2E/DX2 ! ! A25 A(1,15,6) 110.1637 estimate D2E/DX2 ! ! A26 A(1,15,16) 112.9975 estimate D2E/DX2 ! ! A27 A(6,15,16) 113.9814 estimate D2E/DX2 ! ! A28 A(13,17,18) 117.1791 estimate D2E/DX2 ! ! A29 A(17,18,19) 111.3039 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 0.6135 estimate D2E/DX2 ! ! D2 D(9,1,2,13) -179.1987 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.9485 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 0.1364 estimate D2E/DX2 ! ! D5 D(2,1,9,10) 179.4284 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 0.5292 estimate D2E/DX2 ! ! D7 D(15,1,9,10) 0.1584 estimate D2E/DX2 ! ! D8 D(15,1,9,11) -178.7408 estimate D2E/DX2 ! ! D9 D(2,1,15,6) 50.0065 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 178.7776 estimate D2E/DX2 ! ! D11 D(9,1,15,6) -130.6398 estimate D2E/DX2 ! ! D12 D(9,1,15,16) -1.8687 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.3347 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -0.1116 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 0.4603 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 179.6834 estimate D2E/DX2 ! ! D17 D(1,2,13,5) -50.4147 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 179.9206 estimate D2E/DX2 ! ! D19 D(1,2,13,17) 64.7256 estimate D2E/DX2 ! ! D20 D(3,2,13,5) 129.7656 estimate D2E/DX2 ! ! D21 D(3,2,13,14) 0.1008 estimate D2E/DX2 ! ! D22 D(3,2,13,17) -115.0942 estimate D2E/DX2 ! ! D23 D(7,5,6,8) -0.0849 estimate D2E/DX2 ! ! D24 D(7,5,6,15) 179.5221 estimate D2E/DX2 ! ! D25 D(13,5,6,8) 178.3158 estimate D2E/DX2 ! ! D26 D(13,5,6,15) -2.0772 estimate D2E/DX2 ! ! D27 D(6,5,13,2) 53.1792 estimate D2E/DX2 ! ! D28 D(6,5,13,14) -177.3778 estimate D2E/DX2 ! ! D29 D(6,5,13,17) -63.0446 estimate D2E/DX2 ! ! D30 D(7,5,13,2) -128.3012 estimate D2E/DX2 ! ! D31 D(7,5,13,14) 1.1418 estimate D2E/DX2 ! ! D32 D(7,5,13,17) 115.475 estimate D2E/DX2 ! ! D33 D(5,6,15,1) -50.7294 estimate D2E/DX2 ! ! D34 D(5,6,15,16) -178.963 estimate D2E/DX2 ! ! D35 D(8,6,15,1) 128.9047 estimate D2E/DX2 ! ! D36 D(8,6,15,16) 0.671 estimate D2E/DX2 ! ! D37 D(2,13,17,18) -57.0134 estimate D2E/DX2 ! ! D38 D(5,13,17,18) 59.6545 estimate D2E/DX2 ! ! D39 D(14,13,17,18) -178.8532 estimate D2E/DX2 ! ! D40 D(13,17,18,19) 107.7007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906002 1.009857 0.114802 2 6 0 -2.430436 2.020749 -0.837181 3 6 0 -3.563986 1.918224 -1.531584 4 1 0 -3.909987 2.671729 -2.225283 5 6 0 -1.193551 3.743063 0.433488 6 6 0 -0.704212 2.818571 1.275364 7 1 0 -1.346253 4.787850 0.658305 8 1 0 -0.395971 3.004487 2.296769 9 6 0 -2.495955 -0.153737 0.399355 10 1 0 -2.088913 -0.877154 1.090124 11 1 0 -3.423312 -0.476848 -0.051773 12 1 0 -4.226638 1.065261 -1.467267 13 6 0 -1.514221 3.236067 -0.957021 14 1 0 -1.874719 4.011898 -1.661700 15 6 0 -0.595557 1.430949 0.735569 16 1 0 -0.206303 0.695769 1.462223 17 8 0 0.264755 2.615383 -1.772794 18 16 0 1.105536 1.380926 -0.956702 19 8 0 1.034741 0.121897 -1.684878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484320 0.000000 3 C 2.506916 1.333283 0.000000 4 H 3.500539 2.130651 1.081067 0.000000 5 C 2.842457 2.472013 3.579177 3.949157 0.000000 6 C 2.462245 2.842396 4.107054 4.749009 1.342719 7 H 3.857712 3.326977 4.236591 4.400657 1.079556 8 H 3.319597 3.863733 5.086509 5.736549 2.157184 9 C 1.335277 2.502340 3.026919 4.107489 4.108828 10 H 2.132023 3.496996 4.106499 5.186791 4.751763 11 H 2.130791 2.800118 2.818865 3.856752 4.797391 12 H 2.809157 2.129861 1.082031 1.804327 4.470247 13 C 2.501661 1.526699 2.503671 2.768874 1.514394 14 H 3.488436 2.225607 2.693330 2.501199 2.219476 15 C 1.509946 2.487607 3.766828 4.614285 2.407223 16 H 2.191614 3.462600 4.661686 5.587432 3.364365 17 O 3.294377 2.914278 3.899163 4.199570 2.875065 18 S 3.217945 3.595380 4.735358 5.332067 3.577446 19 O 3.560237 4.041247 4.939492 5.589634 4.750326 6 7 8 9 10 6 C 0.000000 7 H 2.161258 0.000000 8 H 1.082980 2.601535 0.000000 9 C 3.579434 5.080172 4.240813 0.000000 10 H 3.950961 5.729772 4.403315 1.079897 0.000000 11 H 4.473766 5.703984 5.176885 1.080698 1.801331 12 H 4.796207 5.164527 5.709866 2.822321 3.857861 13 C 2.411216 2.246224 3.448371 3.780784 4.630298 14 H 3.379417 2.502759 4.344082 4.688965 5.614378 15 C 1.492876 3.440683 2.225579 2.497155 2.771852 16 H 2.188405 4.323297 2.462239 2.663429 2.481283 17 O 3.204910 3.636647 4.141172 4.473005 5.092531 18 S 3.213118 4.497404 3.933897 4.143044 4.415079 19 O 4.365666 5.738532 5.119548 4.109235 4.296039 11 12 13 14 15 11 H 0.000000 12 H 2.242110 0.000000 13 C 4.271983 3.511404 0.000000 14 H 5.013865 3.775182 1.108352 0.000000 15 C 3.500828 4.262741 2.639556 3.747593 0.000000 16 H 3.743843 4.988139 3.743862 4.851723 1.104552 17 O 5.111325 4.761180 2.053166 2.557331 2.904291 18 S 4.978020 5.365855 3.210089 4.037444 2.400000 19 O 4.785370 5.349710 4.089625 4.857736 3.198445 16 17 18 19 16 H 0.000000 17 O 3.791062 0.000000 18 S 2.835764 1.702000 0.000000 19 O 3.431292 2.611145 1.456161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002949 0.884641 0.510564 2 6 0 1.495947 0.067255 -0.626115 3 6 0 2.437491 0.434967 -1.495555 4 1 0 2.764704 -0.183997 -2.319279 5 6 0 0.843683 -1.950171 0.644866 6 6 0 0.377811 -1.202266 1.658026 7 1 0 1.213415 -2.961564 0.721183 8 1 0 0.311444 -1.521151 2.690864 9 6 0 1.429695 2.113169 0.813173 10 1 0 1.048095 2.691388 1.641557 11 1 0 2.181993 2.639195 0.242864 12 1 0 2.944431 1.390069 -1.455792 13 6 0 0.795125 -1.286149 -0.715320 14 1 0 1.138004 -1.923389 -1.554846 15 6 0 -0.069447 0.177355 1.304068 16 1 0 -0.428864 0.767679 2.165678 17 8 0 -1.188277 -0.951166 -1.126892 18 16 0 -2.051501 0.035898 -0.041833 19 8 0 -2.340315 1.337992 -0.626250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3228667 0.8694293 0.7824281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6209490016 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) = 0.951320267940E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.13694 -1.09134 -1.01281 -0.98056 -0.95548 Alpha occ. eigenvalues -- -0.88020 -0.84810 -0.76780 -0.75577 -0.70857 Alpha occ. eigenvalues -- -0.63321 -0.61217 -0.59784 -0.55524 -0.54603 Alpha occ. eigenvalues -- -0.53583 -0.51864 -0.50440 -0.49125 -0.48886 Alpha occ. eigenvalues -- -0.47035 -0.45012 -0.44003 -0.42070 -0.40008 Alpha occ. eigenvalues -- -0.39242 -0.37443 -0.36439 -0.30453 Alpha virt. eigenvalues -- -0.04718 -0.03294 0.01147 0.02666 0.03741 Alpha virt. eigenvalues -- 0.04958 0.07184 0.11779 0.12580 0.13957 Alpha virt. eigenvalues -- 0.14939 0.16131 0.17650 0.19094 0.19215 Alpha virt. eigenvalues -- 0.19696 0.20256 0.20518 0.20610 0.21002 Alpha virt. eigenvalues -- 0.21406 0.21486 0.21509 0.21825 0.22383 Alpha virt. eigenvalues -- 0.22987 0.24054 0.25597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.875274 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.055736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.296785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843822 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.354561 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.968979 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826229 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.401887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832787 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.724360 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.434996 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.693206 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.827889 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.605633 Mulliken charges: 1 1 C 0.124726 2 C -0.055736 3 C -0.296785 4 H 0.156178 5 C -0.354561 6 C 0.031021 7 H 0.173771 8 H 0.135511 9 C -0.401887 10 H 0.163377 11 H 0.160005 12 H 0.167213 13 C 0.275640 14 H 0.133045 15 C -0.434996 16 H 0.150205 17 O -0.693206 18 S 1.172111 19 O -0.605633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124726 2 C -0.055736 3 C 0.026606 5 C -0.180790 6 C 0.166532 9 C -0.078504 13 C 0.408685 15 C -0.284791 17 O -0.693206 18 S 1.172111 19 O -0.605633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2995 Y= -1.5943 Z= 2.9770 Tot= 4.0856 N-N= 3.386209490016D+02 E-N=-6.066777771829D+02 KE=-3.389768666471D+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 0.029878694 0.008676001 -0.005314617 2 6 0.034101605 0.004466404 -0.007683385 3 6 -0.000825949 0.002709289 -0.003714356 4 1 -0.000137507 -0.000191936 -0.001002037 5 6 -0.001770164 -0.004434991 -0.058361716 6 6 0.014574227 -0.047829413 -0.011239061 7 1 0.002922333 0.000399946 -0.002561734 8 1 0.002962760 0.000970757 -0.000513826 9 6 -0.001693365 -0.002721403 -0.000976727 10 1 0.000078847 0.000340453 -0.000420695 11 1 0.000160511 0.000279874 0.001101115 12 1 -0.000904124 0.000296823 0.001777661 13 6 -0.002953932 0.004617046 0.033350098 14 1 0.019735076 -0.010432729 -0.004461024 15 6 0.000168959 0.007918624 0.012628735 16 1 0.002058439 0.004857614 -0.009751718 17 8 -0.013832281 -0.030548860 0.062134860 18 16 -0.085598248 0.050159927 -0.019178112 19 8 0.001074121 0.010466573 0.014186538 ------------------------------------------------------------------- Cartesian Forces: Max 0.085598248 RMS 0.021304905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086632064 RMS 0.016477864 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00848 0.01210 0.01270 0.01314 Eigenvalues --- 0.01557 0.01685 0.02064 0.02583 0.02945 Eigenvalues --- 0.02946 0.02971 0.02972 0.04653 0.05391 Eigenvalues --- 0.08092 0.10849 0.11390 0.14442 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18828 0.21205 0.22028 0.24998 0.25000 Eigenvalues --- 0.25000 0.28524 0.29186 0.30428 0.31790 Eigenvalues --- 0.32775 0.33184 0.33241 0.35637 0.35650 Eigenvalues --- 0.35750 0.35866 0.35910 0.36007 0.36048 Eigenvalues --- 0.53987 0.58276 0.58737 0.932401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.00345844D-02 EMin= 2.32365557D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.08937261 RMS(Int)= 0.00464325 Iteration 2 RMS(Cart)= 0.00583727 RMS(Int)= 0.00152707 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00152705 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00152705 Iteration 1 RMS(Cart)= 0.00018137 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00004443 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00004479 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80496 0.00715 0.00000 0.01328 0.01304 2.81799 R2 2.52331 0.00241 0.00000 0.00307 0.00307 2.52638 R3 2.85338 -0.02198 0.00000 -0.04690 -0.04710 2.80628 R4 2.51954 0.00290 0.00000 0.00367 0.00367 2.52321 R5 2.88504 -0.02275 0.00000 -0.05463 -0.05463 2.83041 R6 2.04292 0.00055 0.00000 0.00108 0.00108 2.04400 R7 2.04474 0.00043 0.00000 0.00083 0.00083 2.04558 R8 2.53737 0.02956 0.00000 0.03851 0.03846 2.57583 R9 2.04006 -0.00056 0.00000 -0.00109 -0.00109 2.03897 R10 2.86179 -0.04475 0.00000 -0.10245 -0.10271 2.75908 R11 2.04654 0.00053 0.00000 0.00103 0.00103 2.04757 R12 2.82113 -0.03577 0.00000 -0.07228 -0.07210 2.74902 R13 2.04071 -0.00047 0.00000 -0.00091 -0.00091 2.03980 R14 2.04222 -0.00068 0.00000 -0.00133 -0.00133 2.04089 R15 2.09448 -0.01089 0.00000 -0.02299 -0.02299 2.07149 R16 3.87992 -0.06767 0.00000 0.00000 0.00000 3.87992 R17 2.08730 -0.00892 0.00000 -0.01865 -0.01865 2.06865 R18 4.53534 -0.05479 0.00000 0.00000 0.00000 4.53534 R19 3.21631 -0.08663 0.00000 -0.17058 -0.17047 3.04585 R20 2.75175 -0.01620 0.00000 -0.01337 -0.01337 2.73838 A1 2.18225 -0.00257 0.00000 -0.01705 -0.01569 2.16656 A2 1.96100 0.00436 0.00000 0.03214 0.02903 1.99003 A3 2.13988 -0.00175 0.00000 -0.01478 -0.01342 2.12645 A4 2.19205 -0.00061 0.00000 -0.00964 -0.00834 2.18370 A5 1.96108 0.00797 0.00000 0.03709 0.03424 1.99532 A6 2.13005 -0.00734 0.00000 -0.02738 -0.02608 2.10397 A7 2.15641 0.00091 0.00000 0.00340 0.00339 2.15981 A8 2.15356 -0.00096 0.00000 -0.00354 -0.00355 2.15000 A9 1.97315 0.00006 0.00000 0.00023 0.00022 1.97337 A10 2.19855 -0.00140 0.00000 -0.01198 -0.01067 2.18788 A11 2.00685 0.00618 0.00000 0.03616 0.03340 2.04025 A12 2.07746 -0.00468 0.00000 -0.02376 -0.02245 2.05502 A13 2.18569 -0.00269 0.00000 -0.02120 -0.02010 2.16560 A14 2.02617 0.00475 0.00000 0.04008 0.03775 2.06392 A15 2.07131 -0.00208 0.00000 -0.01898 -0.01786 2.05345 A16 2.15741 -0.00050 0.00000 -0.00186 -0.00186 2.15555 A17 2.15402 0.00062 0.00000 0.00231 0.00231 2.15632 A18 1.97162 -0.00011 0.00000 -0.00038 -0.00038 1.97124 A19 1.89811 0.00433 0.00000 0.05121 0.04670 1.94481 A20 1.99537 0.00790 0.00000 0.04540 0.04051 2.03588 A21 1.88654 -0.00690 0.00000 -0.05375 -0.05316 1.83338 A22 2.00238 0.00665 0.00000 0.04538 0.04106 2.04344 A23 1.85726 -0.00257 0.00000 -0.04089 -0.04046 1.81680 A24 1.81400 -0.01204 0.00000 -0.06834 -0.06624 1.74776 A25 1.92272 0.00402 0.00000 0.04430 0.03840 1.96112 A26 1.97218 0.00592 0.00000 0.04078 0.03803 2.01021 A27 1.98935 0.00653 0.00000 0.04195 0.03885 2.02820 A28 2.04516 -0.01091 0.00000 -0.06647 -0.06974 1.97542 A29 1.94262 0.01662 0.00000 0.04390 0.04390 1.98652 D1 0.01071 0.00012 0.00000 0.00087 0.00097 0.01167 D2 -3.12761 -0.00381 0.00000 -0.02313 -0.02332 3.13226 D3 3.14069 0.00425 0.00000 0.03018 0.03055 -3.11194 D4 0.00238 0.00032 0.00000 0.00618 0.00627 0.00865 D5 3.13162 0.00211 0.00000 0.01463 0.01444 -3.13713 D6 0.00924 0.00156 0.00000 0.00957 0.00937 0.01861 D7 0.00276 -0.00246 0.00000 -0.01783 -0.01763 -0.01487 D8 -3.11962 -0.00301 0.00000 -0.02289 -0.02270 3.14087 D9 0.87278 -0.01709 0.00000 -0.12967 -0.13057 0.74221 D10 3.12026 -0.00006 0.00000 -0.00249 -0.00191 3.11835 D11 -2.28010 -0.01309 0.00000 -0.10121 -0.10177 -2.38187 D12 -0.03261 0.00395 0.00000 0.02597 0.02689 -0.00573 D13 -3.12998 -0.00151 0.00000 -0.00723 -0.00698 -3.13696 D14 -0.00195 -0.00053 0.00000 0.00171 0.00196 0.00001 D15 0.00803 0.00281 0.00000 0.01907 0.01882 0.02685 D16 3.13607 0.00379 0.00000 0.02801 0.02776 -3.11936 D17 -0.87990 0.01443 0.00000 0.10780 0.10992 -0.76998 D18 3.14021 -0.00488 0.00000 -0.03579 -0.03701 3.10319 D19 1.12967 0.01001 0.00000 0.05790 0.05705 1.18672 D20 2.26484 0.01064 0.00000 0.08475 0.08682 2.35166 D21 0.00176 -0.00866 0.00000 -0.05885 -0.06011 -0.05835 D22 -2.00877 0.00623 0.00000 0.03485 0.03395 -1.97482 D23 -0.00148 -0.00059 0.00000 -0.00088 -0.00049 -0.00197 D24 3.13325 -0.00442 0.00000 -0.01694 -0.01660 3.11666 D25 3.11220 0.00360 0.00000 0.01713 0.01760 3.12980 D26 -0.03625 -0.00022 0.00000 0.00106 0.00150 -0.03476 D27 0.92815 -0.01694 0.00000 -0.11906 -0.12070 0.80745 D28 -3.09583 0.00314 0.00000 0.02521 0.02666 -3.06917 D29 -1.10034 -0.00969 0.00000 -0.06033 -0.05936 -1.15970 D30 -2.23928 -0.01301 0.00000 -0.10228 -0.10391 -2.34319 D31 0.01993 0.00706 0.00000 0.04200 0.04344 0.06337 D32 2.01542 -0.00577 0.00000 -0.04355 -0.04258 1.97284 D33 -0.88539 0.01641 0.00000 0.12366 0.12507 -0.76033 D34 -3.12349 -0.00046 0.00000 -0.00427 -0.00458 -3.12808 D35 2.24981 0.01284 0.00000 0.10867 0.10998 2.35979 D36 0.01171 -0.00402 0.00000 -0.01926 -0.01967 -0.00796 D37 -0.99507 -0.00151 0.00000 -0.02566 -0.02443 -1.01950 D38 1.04117 -0.00121 0.00000 -0.01368 -0.01463 1.02654 D39 -3.12158 -0.00080 0.00000 -0.01504 -0.01541 -3.13698 D40 1.87973 -0.00931 0.00000 -0.10483 -0.10483 1.77490 Item Value Threshold Converged? Maximum Force 0.086642 0.000450 NO RMS Force 0.013805 0.000300 NO Maximum Displacement 0.478087 0.001800 NO RMS Displacement 0.091484 0.001200 NO Predicted change in Energy=-3.592374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872477 0.998847 0.124594 2 6 0 -2.392039 2.018439 -0.831553 3 6 0 -3.511416 1.898183 -1.549440 4 1 0 -3.865851 2.651003 -2.240512 5 6 0 -1.149216 3.727031 0.396917 6 6 0 -0.661403 2.790866 1.259234 7 1 0 -1.248348 4.780216 0.609449 8 1 0 -0.315709 3.010909 2.262282 9 6 0 -2.467315 -0.173492 0.367699 10 1 0 -2.084189 -0.902700 1.065270 11 1 0 -3.374277 -0.495538 -0.122293 12 1 0 -4.156367 1.030208 -1.500411 13 6 0 -1.557731 3.258882 -0.924322 14 1 0 -1.884547 4.018517 -1.643885 15 6 0 -0.625410 1.403962 0.821724 16 1 0 -0.239711 0.678656 1.545256 17 8 0 0.196127 2.656860 -1.805821 18 16 0 0.957150 1.500697 -0.979983 19 8 0 0.781748 0.173397 -1.534391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491218 0.000000 3 C 2.509445 1.335225 0.000000 4 H 3.506692 2.134812 1.081639 0.000000 5 C 2.835535 2.443980 3.565527 3.936239 0.000000 6 C 2.442425 2.821903 4.099768 4.747238 1.363069 7 H 3.863078 3.318423 4.253045 4.416690 1.078979 8 H 3.322895 3.855900 5.097051 5.745277 2.164983 9 C 1.336903 2.499686 3.009552 4.091019 4.117319 10 H 2.132035 3.496536 4.088842 5.170234 4.770250 11 H 2.132965 2.790684 2.790242 3.824816 4.801100 12 H 2.803173 2.129982 1.082472 1.805305 4.462697 13 C 2.511384 1.497791 2.461536 2.725673 1.460041 14 H 3.499439 2.217599 2.674218 2.480247 2.188732 15 C 1.485021 2.496375 3.767719 4.629564 2.418984 16 H 2.187859 3.475163 4.665666 5.600990 3.382081 17 O 3.279426 2.838201 3.793046 4.085175 2.794149 18 S 3.078755 3.392220 4.522207 5.116002 3.359939 19 O 3.237053 3.737791 4.626702 5.313879 4.481839 6 7 8 9 10 6 C 0.000000 7 H 2.173531 0.000000 8 H 1.083527 2.594632 0.000000 9 C 3.583792 5.107205 4.284771 0.000000 10 H 3.962874 5.762112 4.458329 1.079415 0.000000 11 H 4.479815 5.734858 5.228404 1.079994 1.800115 12 H 4.788562 5.193327 5.729895 2.791348 3.822666 13 C 2.406316 2.182345 3.429075 3.778604 4.642672 14 H 3.381021 2.462204 4.328356 4.686046 5.621188 15 C 1.454720 3.439797 2.180229 2.467208 2.740081 16 H 2.172800 4.326185 2.441169 2.659890 2.476524 17 O 3.185573 3.525433 4.115433 4.452977 5.110134 18 S 3.049318 4.259784 3.796471 4.043032 4.382820 19 O 4.091230 5.471756 4.865245 3.780831 4.016194 11 12 13 14 15 11 H 0.000000 12 H 2.199721 0.000000 13 C 4.247206 3.471567 0.000000 14 H 4.991115 3.756560 1.096186 0.000000 15 C 3.472109 4.242601 2.712679 3.807959 0.000000 16 H 3.739646 4.973919 3.807040 4.902119 1.094683 17 O 5.051699 4.656552 2.053165 2.491894 3.024677 18 S 4.845806 5.161420 3.069029 3.854273 2.400000 19 O 4.440049 5.012012 3.919893 4.680391 3.007600 16 17 18 19 16 H 0.000000 17 O 3.915733 0.000000 18 S 2.912913 1.611793 0.000000 19 O 3.283731 2.565972 1.449088 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 0.990904 0.855410 0.488625 2 6 0 1.425838 -0.087040 -0.582053 3 6 0 2.390716 0.154810 -1.472753 4 1 0 2.685765 -0.544140 -2.243699 5 6 0 0.566030 -1.934189 0.767690 6 6 0 0.153448 -1.069461 1.737216 7 1 0 0.791697 -2.978620 0.917467 8 1 0 0.005401 -1.345904 2.774371 9 6 0 1.513958 2.071464 0.675534 10 1 0 1.193929 2.744082 1.456753 11 1 0 2.291847 2.488675 0.053272 12 1 0 2.956245 1.077466 -1.497805 13 6 0 0.699508 -1.396933 -0.583331 14 1 0 0.963165 -2.104516 -1.377961 15 6 0 -0.077969 0.318679 1.368805 16 1 0 -0.395730 0.986518 2.175866 17 8 0 -1.225278 -0.938522 -1.131555 18 16 0 -1.931425 0.120704 -0.142984 19 8 0 -1.970236 1.472114 -0.664560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3121335 0.9481586 0.8468687 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 342.7598958024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998493 0.033611 0.014327 0.040938 Ang= 6.29 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) = 0.553343849514E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0016 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 0.015061956 0.004795075 -0.009173605 2 6 0.022783761 -0.004095979 -0.006682324 3 6 -0.003127500 -0.000219464 -0.003061174 4 1 0.000253367 -0.000463415 -0.000591266 5 6 -0.004973436 -0.000465644 -0.042929335 6 6 0.007057110 -0.040727717 -0.002483126 7 1 0.006119351 0.002168896 0.000717076 8 1 0.005203106 0.003969658 -0.000295007 9 6 -0.002625046 -0.003112582 -0.001228242 10 1 0.000333570 -0.000062600 -0.000403382 11 1 0.000054812 0.000083666 0.000660900 12 1 -0.000751908 0.000231248 0.000956771 13 6 -0.000418377 0.006936357 0.027615655 14 1 0.012756397 -0.005888217 -0.005990639 15 6 -0.001037687 0.026064285 0.007617916 16 1 0.004493032 0.001032694 -0.008099948 17 8 -0.005601715 -0.026982808 0.056443751 18 16 -0.061777962 0.031583251 -0.020220932 19 8 0.006197171 0.005153293 0.007146911 ------------------------------------------------------------------- Cartesian Forces: Max 0.061777962 RMS 0.016636834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062781165 RMS 0.011238176 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.98D-02 DEPred=-3.59D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4086D+00 Trust test= 1.11D+00 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00835 0.01157 0.01233 0.01352 Eigenvalues --- 0.01544 0.01596 0.01976 0.02148 0.02944 Eigenvalues --- 0.02946 0.02971 0.02973 0.03990 0.05501 Eigenvalues --- 0.09051 0.11857 0.12271 0.14200 0.15796 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.17369 0.19575 0.22045 0.23935 0.24995 Eigenvalues --- 0.25091 0.26974 0.28896 0.29627 0.31449 Eigenvalues --- 0.32667 0.33092 0.33495 0.34755 0.35722 Eigenvalues --- 0.35750 0.35871 0.35910 0.36007 0.36213 Eigenvalues --- 0.53514 0.58294 0.58776 0.930791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65870479D-02 EMin= 2.25967152D-03 Quartic linear search produced a step of 1.47098. Iteration 1 RMS(Cart)= 0.15403868 RMS(Int)= 0.04098330 Iteration 2 RMS(Cart)= 0.04379283 RMS(Int)= 0.01712698 Iteration 3 RMS(Cart)= 0.01563755 RMS(Int)= 0.01061792 Iteration 4 RMS(Cart)= 0.00031019 RMS(Int)= 0.01061671 Iteration 5 RMS(Cart)= 0.00000316 RMS(Int)= 0.01061671 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01061671 Iteration 1 RMS(Cart)= 0.00188173 RMS(Int)= 0.00044961 Iteration 2 RMS(Cart)= 0.00021435 RMS(Int)= 0.00047175 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.00047693 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00047755 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00047762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81799 -0.00100 0.01917 -0.01640 -0.00028 2.81771 R2 2.52638 0.00353 0.00452 0.01016 0.01468 2.54106 R3 2.80628 -0.00560 -0.06929 0.00834 -0.06251 2.74378 R4 2.52321 0.00453 0.00540 0.01313 0.01853 2.54174 R5 2.83041 -0.00917 -0.08036 -0.01639 -0.09795 2.73246 R6 2.04400 -0.00003 0.00159 -0.00104 0.00056 2.04456 R7 2.04558 0.00031 0.00123 0.00100 0.00223 2.04781 R8 2.57583 0.01730 0.05657 0.03413 0.08950 2.66533 R9 2.03897 0.00170 -0.00160 0.01015 0.00855 2.04752 R10 2.75908 -0.02835 -0.15109 -0.09028 -0.24320 2.51588 R11 2.04757 0.00219 0.00152 0.01126 0.01278 2.06035 R12 2.74902 -0.02911 -0.10606 -0.11126 -0.21665 2.53237 R13 2.03980 -0.00010 -0.00134 0.00020 -0.00114 2.03865 R14 2.04089 -0.00037 -0.00196 -0.00095 -0.00290 2.03799 R15 2.07149 -0.00395 -0.03382 -0.00438 -0.03820 2.03330 R16 3.87992 -0.04393 0.00000 0.00000 0.00000 3.87992 R17 2.06865 -0.00445 -0.02743 -0.01073 -0.03816 2.03049 R18 4.53534 -0.03412 0.00000 0.00000 0.00000 4.53534 R19 3.04585 -0.06278 -0.25075 -0.20865 -0.45698 2.58886 R20 2.73838 -0.00820 -0.01966 -0.00911 -0.02877 2.70961 A1 2.16656 -0.00173 -0.02308 -0.00824 -0.02587 2.14069 A2 1.99003 0.00033 0.04270 -0.00486 0.02605 2.01608 A3 2.12645 0.00137 -0.01975 0.01334 -0.00089 2.12556 A4 2.18370 0.00045 -0.01227 0.00581 -0.00060 2.18310 A5 1.99532 -0.00133 0.05037 -0.03021 0.00843 2.00376 A6 2.10397 0.00087 -0.03837 0.02468 -0.00830 2.09567 A7 2.15981 0.00033 0.00499 0.00017 0.00514 2.16495 A8 2.15000 -0.00025 -0.00523 0.00082 -0.00444 2.14556 A9 1.97337 -0.00007 0.00032 -0.00100 -0.00070 1.97266 A10 2.18788 -0.00323 -0.01570 -0.03578 -0.04674 2.14113 A11 2.04025 0.00120 0.04914 0.00247 0.04108 2.08133 A12 2.05502 0.00203 -0.03302 0.03277 0.00461 2.05963 A13 2.16560 -0.00227 -0.02956 -0.01790 -0.04470 2.12090 A14 2.06392 -0.00131 0.05554 -0.02273 0.02391 2.08783 A15 2.05345 0.00363 -0.02627 0.04283 0.01901 2.07246 A16 2.15555 -0.00037 -0.00274 -0.00213 -0.00487 2.15067 A17 2.15632 0.00046 0.00339 0.00269 0.00608 2.16240 A18 1.97124 -0.00009 -0.00056 -0.00065 -0.00122 1.97003 A19 1.94481 0.01044 0.06869 0.08643 0.12248 2.06729 A20 2.03588 0.00317 0.05959 0.03874 0.05835 2.09424 A21 1.83338 -0.01182 -0.07819 -0.10663 -0.17835 1.65503 A22 2.04344 -0.00008 0.06040 -0.00060 0.02515 2.06859 A23 1.81680 -0.00359 -0.05951 -0.02690 -0.08082 1.73598 A24 1.74776 -0.00343 -0.09744 -0.03941 -0.12124 1.62652 A25 1.96112 0.00936 0.05649 0.07784 0.09585 2.05697 A26 2.01021 0.00099 0.05594 0.02439 0.05055 2.06076 A27 2.02820 0.00162 0.05715 0.03642 0.06346 2.09166 A28 1.97542 0.00429 -0.10258 0.08478 -0.04466 1.93076 A29 1.98652 0.01857 0.06457 0.10060 0.16517 2.15169 D1 0.01167 0.00068 0.00142 0.01516 0.01397 0.02564 D2 3.13226 -0.00062 -0.03430 0.03093 -0.00416 3.12810 D3 -3.11194 0.00211 0.04494 -0.00036 0.03974 -3.07220 D4 0.00865 0.00082 0.00922 0.01541 0.02162 0.03027 D5 -3.13713 0.00035 0.02124 -0.01814 0.00132 -3.13581 D6 0.01861 0.00036 0.01379 -0.00978 0.00222 0.02083 D7 -0.01487 -0.00120 -0.02594 -0.00166 -0.02581 -0.04068 D8 3.14087 -0.00119 -0.03339 0.00670 -0.02491 3.11597 D9 0.74221 -0.01009 -0.19206 -0.05570 -0.24778 0.49443 D10 3.11835 0.00385 -0.00281 0.11321 0.11434 -3.05050 D11 -2.38187 -0.00866 -0.14970 -0.07058 -0.22196 -2.60382 D12 -0.00573 0.00528 0.03955 0.09834 0.14016 0.13443 D13 -3.13696 -0.00005 -0.01027 0.01771 0.00898 -3.12799 D14 0.00001 0.00033 0.00288 0.01447 0.01889 0.01890 D15 0.02685 0.00135 0.02768 0.00166 0.02780 0.05465 D16 -3.11936 0.00172 0.04083 -0.00158 0.03771 -3.08165 D17 -0.76998 0.00999 0.16169 0.05261 0.22277 -0.54721 D18 3.10319 -0.00593 -0.05444 -0.09357 -0.15970 2.94349 D19 1.18672 0.00420 0.08391 0.00332 0.07247 1.25919 D20 2.35166 0.00876 0.12771 0.06737 0.20572 2.55738 D21 -0.05835 -0.00716 -0.08842 -0.07881 -0.17675 -0.23510 D22 -1.97482 0.00297 0.04994 0.01809 0.05542 -1.91941 D23 -0.00197 0.00025 -0.00072 -0.01320 -0.01198 -0.01395 D24 3.11666 0.00295 -0.02441 0.10376 0.07965 -3.08688 D25 3.12980 -0.00025 0.02589 -0.08110 -0.05335 3.07645 D26 -0.03476 0.00245 0.00220 0.03586 0.03828 0.00352 D27 0.80745 -0.01133 -0.17754 -0.07054 -0.25482 0.55264 D28 -3.06917 0.00617 0.03921 0.09451 0.13629 -2.93288 D29 -1.15970 -0.00027 -0.08732 0.02965 -0.04690 -1.20660 D30 -2.34319 -0.01183 -0.15285 -0.13349 -0.29457 -2.63776 D31 0.06337 0.00568 0.06390 0.03156 0.09654 0.15991 D32 1.97284 -0.00076 -0.06263 -0.03330 -0.08665 1.88619 D33 -0.76033 0.00945 0.18397 0.03823 0.22590 -0.53443 D34 -3.12808 -0.00440 -0.00674 -0.12722 -0.13723 3.01787 D35 2.35979 0.01190 0.16177 0.14685 0.31413 2.67392 D36 -0.00796 -0.00195 -0.02894 -0.01860 -0.04900 -0.05696 D37 -1.01950 0.00159 -0.03594 0.20444 0.17267 -0.84683 D38 1.02654 0.00674 -0.02152 0.24459 0.21954 1.24608 D39 -3.13698 0.00396 -0.02266 0.21825 0.18750 -2.94948 D40 1.77490 0.00413 -0.15421 0.34849 0.19429 1.96919 Item Value Threshold Converged? Maximum Force 0.062755 0.000450 NO RMS Force 0.009676 0.000300 NO Maximum Displacement 0.931888 0.001800 NO RMS Displacement 0.182547 0.001200 NO Predicted change in Energy=-6.134008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830822 1.035843 0.182343 2 6 0 -2.347678 2.040588 -0.790607 3 6 0 -3.398627 1.854573 -1.609149 4 1 0 -3.752183 2.591589 -2.317940 5 6 0 -1.139602 3.738187 0.373852 6 6 0 -0.666333 2.795117 1.309774 7 1 0 -1.059549 4.807496 0.529254 8 1 0 -0.181906 3.105048 2.236059 9 6 0 -2.366698 -0.190559 0.312391 10 1 0 -2.003544 -0.922663 1.016644 11 1 0 -3.191669 -0.552411 -0.280528 12 1 0 -3.983297 0.942234 -1.619182 13 6 0 -1.656391 3.310510 -0.776147 14 1 0 -1.832917 4.027902 -1.558392 15 6 0 -0.739699 1.487225 1.027235 16 1 0 -0.278833 0.771810 1.683218 17 8 0 0.048223 2.589407 -1.664849 18 16 0 0.464016 1.438730 -1.048511 19 8 0 0.446529 0.154318 -1.685651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491068 0.000000 3 C 2.517493 1.345030 0.000000 4 H 3.516161 2.146854 1.081934 0.000000 5 C 2.795912 2.386892 3.547321 3.922501 0.000000 6 C 2.392108 2.794250 4.107331 4.766991 1.410430 7 H 3.865304 3.325220 4.331721 4.501893 1.083504 8 H 3.349371 3.870963 5.166876 5.809426 2.187661 9 C 1.344669 2.488972 2.989942 4.071678 4.116379 10 H 2.135799 3.487900 4.068671 5.150453 4.783628 11 H 2.142126 2.774193 2.757106 3.788134 4.800877 12 H 2.808452 2.137327 1.083652 1.806115 4.458266 13 C 2.474518 1.445955 2.418477 2.699318 1.331344 14 H 3.461586 2.191777 2.679064 2.514655 2.073207 15 C 1.451943 2.489249 3.762361 4.635178 2.377743 16 H 2.175088 3.465505 4.663171 5.602233 3.354810 17 O 3.058838 2.608801 3.524749 3.856114 2.624295 18 S 2.635071 2.886931 3.925207 4.551578 3.143598 19 O 3.074544 3.488083 4.204990 4.895842 4.427357 6 7 8 9 10 6 C 0.000000 7 H 2.193968 0.000000 8 H 1.090289 2.565495 0.000000 9 C 3.577747 5.170707 4.397140 0.000000 10 H 3.961811 5.827813 4.585608 1.078809 0.000000 11 H 4.484677 5.824971 5.363664 1.078457 1.797605 12 H 4.797313 5.301352 5.830199 2.761809 3.787459 13 C 2.365779 2.073948 3.360015 3.734559 4.610246 14 H 3.332724 2.358841 4.239735 4.645445 5.582833 15 C 1.340072 3.372608 2.095171 2.443989 2.721209 16 H 2.093654 4.269415 2.399797 2.676658 2.508025 17 O 3.066152 3.310765 3.941564 4.179656 4.871836 18 S 2.946011 4.019847 3.739282 3.538301 3.991227 19 O 4.145463 5.368998 4.947884 3.467760 3.803308 11 12 13 14 15 11 H 0.000000 12 H 2.156996 0.000000 13 C 4.186272 3.425483 0.000000 14 H 4.945544 3.761540 1.075974 0.000000 15 C 3.447103 4.221548 2.723395 3.786243 0.000000 16 H 3.754261 4.965676 3.793565 4.850293 1.074490 17 O 4.720621 4.355275 2.053165 2.370503 3.013792 18 S 4.233022 4.511183 2.841455 3.498526 2.400000 19 O 3.963626 4.499844 3.900131 4.496301 3.247080 16 17 18 19 16 H 0.000000 17 O 3.823633 0.000000 18 S 2.908427 1.369968 0.000000 19 O 3.500961 2.467537 1.433866 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 0.746199 0.786467 0.699121 2 6 0 1.235420 0.215795 -0.588622 3 6 0 1.969499 0.879948 -1.499190 4 1 0 2.305633 0.452582 -2.434580 5 6 0 0.813437 -1.974202 0.261729 6 6 0 0.371014 -1.439817 1.489739 7 1 0 1.041065 -3.025201 0.129193 8 1 0 0.224892 -2.071219 2.366500 9 6 0 0.977858 2.060139 1.062753 10 1 0 0.632817 2.481012 1.994226 11 1 0 1.513218 2.771503 0.454131 12 1 0 2.289401 1.906296 -1.362897 13 6 0 0.905011 -1.175969 -0.799833 14 1 0 1.052203 -1.622844 -1.767489 15 6 0 0.046545 -0.142031 1.568898 16 1 0 -0.397919 0.244141 2.467704 17 8 0 -1.090835 -0.830643 -1.135750 18 16 0 -1.610372 -0.017924 -0.162929 19 8 0 -2.069823 1.316708 -0.415188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2801414 1.1100587 0.9748192 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 350.7192021897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990725 -0.111684 -0.014048 -0.076118 Ang= -15.62 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) = 0.297927091350E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0009 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 -0.019452199 -0.017080135 -0.017317111 2 6 -0.013790423 -0.025817569 -0.012542679 3 6 0.000831219 -0.004726707 0.003392743 4 1 0.001157371 -0.000334831 0.001006383 5 6 0.012558299 0.036333332 0.032072020 6 6 0.014560068 0.024008152 0.027268612 7 1 0.009010838 0.003769678 0.005510110 8 1 0.004121573 0.006649089 -0.001401913 9 6 0.001522895 0.001426975 -0.000362672 10 1 0.000246198 -0.000492590 0.000391885 11 1 -0.000752100 0.000377396 -0.000257271 12 1 0.000413692 0.000927642 -0.000312843 13 6 -0.029578418 0.016876059 -0.028306330 14 1 -0.002931392 0.002986414 -0.013382982 15 6 -0.005774296 -0.026942045 0.012081757 16 1 0.005555577 -0.009882581 0.002956986 17 8 -0.016594128 0.070325626 -0.031717901 18 16 0.036054712 -0.076122481 0.010526116 19 8 0.002840512 -0.002281423 0.010395088 ------------------------------------------------------------------- Cartesian Forces: Max 0.076122481 RMS 0.020091468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089666279 RMS 0.015007270 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.55D-02 DEPred=-6.13D-02 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.14D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00808 0.00974 0.01258 0.01274 Eigenvalues --- 0.01528 0.01594 0.01838 0.02063 0.02944 Eigenvalues --- 0.02946 0.02971 0.02972 0.03112 0.03783 Eigenvalues --- 0.11337 0.13877 0.14618 0.15838 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16558 Eigenvalues --- 0.20171 0.20793 0.22972 0.23766 0.24971 Eigenvalues --- 0.25182 0.28957 0.29867 0.31448 0.32670 Eigenvalues --- 0.32917 0.33224 0.34307 0.35541 0.35750 Eigenvalues --- 0.35859 0.35910 0.35938 0.36007 0.40887 Eigenvalues --- 0.55623 0.58295 0.58803 0.930091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26805918D-02 EMin= 3.50734120D-03 Quartic linear search produced a step of -0.29598. Iteration 1 RMS(Cart)= 0.08646275 RMS(Int)= 0.00325593 Iteration 2 RMS(Cart)= 0.00501619 RMS(Int)= 0.00162134 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00162132 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162132 Iteration 1 RMS(Cart)= 0.00027573 RMS(Int)= 0.00006246 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00006530 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00006591 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81771 0.00306 0.00008 -0.00080 -0.00080 2.81691 R2 2.54106 -0.00162 -0.00434 0.00078 -0.00357 2.53749 R3 2.74378 0.02699 0.01850 0.03558 0.05387 2.79764 R4 2.54174 -0.00379 -0.00548 -0.00068 -0.00616 2.53558 R5 2.73246 0.03642 0.02899 0.05051 0.07969 2.81215 R6 2.04456 -0.00127 -0.00016 -0.00194 -0.00211 2.04245 R7 2.04781 -0.00100 -0.00066 -0.00119 -0.00185 2.04596 R8 2.66533 0.02250 -0.02649 0.03714 0.01128 2.67661 R9 2.04752 0.00518 -0.00253 0.00973 0.00720 2.05472 R10 2.51588 0.06179 0.07198 0.07036 0.14264 2.65851 R11 2.06035 0.00253 -0.00378 0.00635 0.00256 2.06291 R12 2.53237 0.05043 0.06412 0.04922 0.11366 2.64603 R13 2.03865 0.00067 0.00034 0.00090 0.00123 2.03989 R14 2.03799 0.00059 0.00086 0.00046 0.00132 2.03931 R15 2.03330 0.01220 0.01131 0.01493 0.02623 2.05953 R16 3.87992 0.01661 0.00000 0.00000 0.00000 3.87992 R17 2.03049 0.01077 0.01129 0.01194 0.02323 2.05372 R18 4.53534 0.01180 0.00000 0.00000 0.00000 4.53534 R19 2.58886 0.08967 0.13526 0.06577 0.20074 2.78961 R20 2.70961 -0.00261 0.00851 -0.00506 0.00345 2.71306 A1 2.14069 -0.00094 0.00766 -0.00966 -0.00243 2.13826 A2 2.01608 0.00151 -0.00771 0.01319 0.00636 2.02244 A3 2.12556 -0.00049 0.00026 -0.00381 -0.00394 2.12162 A4 2.18310 -0.00742 0.00018 -0.02037 -0.02098 2.16212 A5 2.00376 0.00491 -0.00250 0.01921 0.01816 2.02192 A6 2.09567 0.00255 0.00246 0.00106 0.00286 2.09853 A7 2.16495 -0.00148 -0.00152 -0.00364 -0.00515 2.15979 A8 2.14556 0.00109 0.00131 0.00257 0.00389 2.14945 A9 1.97266 0.00040 0.00021 0.00105 0.00127 1.97393 A10 2.14113 -0.00267 0.01384 -0.03208 -0.01914 2.12199 A11 2.08133 -0.01093 -0.01216 -0.00289 -0.01457 2.06676 A12 2.05963 0.01353 -0.00137 0.03208 0.02997 2.08961 A13 2.12090 -0.00443 0.01323 -0.03512 -0.02214 2.09875 A14 2.08783 -0.00354 -0.00708 0.01226 0.00633 2.09416 A15 2.07246 0.00801 -0.00563 0.01971 0.01382 2.08629 A16 2.15067 0.00036 0.00144 0.00010 0.00154 2.15222 A17 2.16240 -0.00067 -0.00180 -0.00078 -0.00259 2.15982 A18 1.97003 0.00031 0.00036 0.00072 0.00108 1.97110 A19 2.06729 0.00400 -0.03625 0.05709 0.02520 2.09248 A20 2.09424 -0.00713 -0.01727 -0.01125 -0.02227 2.07197 A21 1.65503 0.00119 0.05279 -0.07433 -0.02192 1.63312 A22 2.06859 0.00536 -0.00744 0.03212 0.02997 2.09856 A23 1.73598 -0.01010 0.02392 -0.09419 -0.07152 1.66446 A24 1.62652 0.00200 0.03588 -0.05907 -0.02495 1.60158 A25 2.05697 0.00867 -0.02837 0.06704 0.04230 2.09927 A26 2.06076 -0.00546 -0.01496 0.00701 -0.00596 2.05480 A27 2.09166 -0.00094 -0.01878 0.02883 0.01252 2.10417 A28 1.93076 0.01418 0.01322 0.02366 0.04113 1.97189 A29 2.15169 0.02881 -0.04889 0.09257 0.04369 2.19538 D1 0.02564 -0.00109 -0.00413 0.00604 0.00249 0.02813 D2 3.12810 0.00000 0.00123 0.00323 0.00398 3.13209 D3 -3.07220 -0.00305 -0.01176 0.01312 0.00287 -3.06933 D4 0.03027 -0.00195 -0.00640 0.01031 0.00436 0.03462 D5 -3.13581 -0.00111 -0.00039 -0.00190 -0.00176 -3.13758 D6 0.02083 -0.00143 -0.00066 -0.00512 -0.00524 0.01559 D7 -0.04068 0.00101 0.00764 -0.00901 -0.00190 -0.04258 D8 3.11597 0.00069 0.00737 -0.01222 -0.00538 3.11058 D9 0.49443 -0.00052 0.07334 -0.16796 -0.09586 0.39857 D10 -3.05050 0.00515 -0.03384 0.10602 0.07075 -2.97975 D11 -2.60382 -0.00244 0.06569 -0.16079 -0.09553 -2.69935 D12 0.13443 0.00323 -0.04149 0.11319 0.07109 0.20552 D13 -3.12799 0.00070 -0.00266 0.00750 0.00428 -3.12371 D14 0.01890 0.00049 -0.00559 0.01019 0.00404 0.02293 D15 0.05465 -0.00048 -0.00823 0.01011 0.00244 0.05709 D16 -3.08165 -0.00069 -0.01116 0.01280 0.00220 -3.07945 D17 -0.54721 0.00356 -0.06594 0.14752 0.08058 -0.46663 D18 2.94349 -0.00462 0.04727 -0.10643 -0.05467 2.88882 D19 1.25919 -0.00658 -0.02145 0.00793 -0.01056 1.24863 D20 2.55738 0.00435 -0.06089 0.14432 0.08141 2.63880 D21 -0.23510 -0.00383 0.05232 -0.10964 -0.05384 -0.28894 D22 -1.91941 -0.00579 -0.01640 0.00472 -0.00973 -1.92913 D23 -0.01395 -0.00056 0.00355 -0.00282 0.00063 -0.01332 D24 -3.08688 -0.00148 -0.02357 0.05050 0.02821 -3.05867 D25 3.07645 -0.00194 0.01579 -0.06992 -0.05393 3.02252 D26 0.00352 -0.00287 -0.01133 -0.01660 -0.02635 -0.02283 D27 0.55264 -0.00549 0.07542 -0.15740 -0.08013 0.47251 D28 -2.93288 0.00005 -0.04034 0.08389 0.04664 -2.88623 D29 -1.20660 -0.00208 0.01388 -0.03111 -0.01818 -1.22478 D30 -2.63776 -0.00724 0.08719 -0.22320 -0.13506 -2.77282 D31 0.15991 -0.00171 -0.02857 0.01809 -0.00829 0.15162 D32 1.88619 -0.00384 0.02565 -0.09691 -0.07311 1.81308 D33 -0.53443 0.00557 -0.06686 0.18094 0.11355 -0.42087 D34 3.01787 0.00082 0.04062 -0.09308 -0.05369 2.96419 D35 2.67392 0.00515 -0.09298 0.23493 0.14235 2.81627 D36 -0.05696 0.00040 0.01450 -0.03909 -0.02489 -0.08185 D37 -0.84683 -0.00813 -0.05111 -0.00544 -0.05796 -0.90479 D38 1.24608 -0.00567 -0.06498 0.01736 -0.04794 1.19814 D39 -2.94948 -0.00132 -0.05550 0.02215 -0.03080 -2.98028 D40 1.96919 -0.00277 -0.05750 0.03800 -0.01951 1.94968 Item Value Threshold Converged? Maximum Force 0.089641 0.000450 NO RMS Force 0.015021 0.000300 NO Maximum Displacement 0.353866 0.001800 NO RMS Displacement 0.087703 0.001200 NO Predicted change in Energy=-2.768616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881377 1.017848 0.160641 2 6 0 -2.405593 2.032736 -0.797074 3 6 0 -3.447620 1.820907 -1.615399 4 1 0 -3.815959 2.552758 -2.320300 5 6 0 -1.100777 3.802850 0.404774 6 6 0 -0.612298 2.834127 1.315351 7 1 0 -0.914961 4.864450 0.548733 8 1 0 -0.022982 3.141283 2.181406 9 6 0 -2.399263 -0.217155 0.258740 10 1 0 -2.032281 -0.960739 0.949861 11 1 0 -3.216232 -0.574682 -0.348974 12 1 0 -4.009092 0.895343 -1.631715 13 6 0 -1.729235 3.358055 -0.772661 14 1 0 -1.901696 4.049212 -1.597490 15 6 0 -0.784956 1.470895 1.046269 16 1 0 -0.276376 0.720576 1.645823 17 8 0 -0.014764 2.642787 -1.647000 18 16 0 0.527828 1.452581 -0.962776 19 8 0 0.566656 0.121110 -1.498393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490643 0.000000 3 C 2.500467 1.341770 0.000000 4 H 3.500518 2.140041 1.080817 0.000000 5 C 2.902615 2.506050 3.676529 4.044870 0.000000 6 C 2.498557 2.884523 4.201780 4.853923 1.416399 7 H 3.985087 3.471567 4.512314 4.689463 1.087311 8 H 3.470750 3.972034 5.280840 5.915945 2.180765 9 C 1.342781 2.485316 2.960599 4.041150 4.227036 10 H 2.135520 3.485977 4.039962 5.120559 4.884322 11 H 2.139555 2.767049 2.719599 3.745221 4.919967 12 H 2.784729 2.135767 1.082675 1.805125 4.589028 13 C 2.524038 1.488128 2.454766 2.719946 1.406824 14 H 3.504369 2.227274 2.712111 2.535001 2.170536 15 C 1.480448 2.517944 3.781106 4.657381 2.439114 16 H 2.206846 3.496152 4.680073 5.622782 3.423486 17 O 3.064675 2.609712 3.530012 3.861414 2.595178 18 S 2.693571 2.994828 4.045462 4.682067 3.169592 19 O 3.090210 3.602836 4.360896 5.078953 4.467392 6 7 8 9 10 6 C 0.000000 7 H 2.191237 0.000000 8 H 1.091646 2.535854 0.000000 9 C 3.690527 5.301882 4.541196 0.000000 10 H 4.068285 5.944925 4.730811 1.079463 0.000000 11 H 4.601133 5.973766 5.514351 1.079158 1.799376 12 H 4.897172 5.484689 5.955940 2.720850 3.743976 13 C 2.425251 2.162949 3.418304 3.780853 4.659495 14 H 3.409343 2.498906 4.316707 4.679214 5.621890 15 C 1.400221 3.432297 2.158550 2.464893 2.734585 16 H 2.165446 4.333946 2.492164 2.703699 2.528712 17 O 3.028066 3.250751 3.860734 4.182935 4.878468 18 S 2.898003 4.000893 3.611231 3.584408 4.004554 19 O 4.082592 5.374494 4.796879 3.463902 3.730793 11 12 13 14 15 11 H 0.000000 12 H 2.105949 0.000000 13 C 4.225765 3.464199 0.000000 14 H 4.966607 3.793307 1.089855 0.000000 15 C 3.470186 4.230592 2.785955 3.858016 0.000000 16 H 3.781490 4.970510 3.862145 4.923471 1.086783 17 O 4.720844 4.359868 2.053166 2.353932 3.036482 18 S 4.301690 4.619701 2.959951 3.612193 2.400000 19 O 4.014415 4.642702 4.034306 4.640320 3.181836 16 17 18 19 16 H 0.000000 17 O 3.821783 0.000000 18 S 2.826193 1.476197 0.000000 19 O 3.310009 2.592101 1.435692 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 0.795088 0.761811 0.715635 2 6 0 1.370776 0.059287 -0.466339 3 6 0 2.280843 0.602413 -1.289225 4 1 0 2.685037 0.096959 -2.154851 5 6 0 0.480232 -2.108601 0.421059 6 6 0 -0.057936 -1.435302 1.544993 7 1 0 0.475141 -3.193642 0.351014 8 1 0 -0.503543 -2.002455 2.364421 9 6 0 1.124142 2.023570 1.036179 10 1 0 0.718101 2.543287 1.890735 11 1 0 1.811603 2.627606 0.464237 12 1 0 2.688885 1.595277 -1.148121 13 6 0 0.912057 -1.340791 -0.675823 14 1 0 1.105459 -1.816911 -1.636910 15 6 0 -0.124647 -0.036723 1.557157 16 1 0 -0.680067 0.483253 2.333192 17 8 0 -0.970645 -0.771713 -1.264953 18 16 0 -1.618666 0.150586 -0.311752 19 8 0 -1.915018 1.534622 -0.552234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503429 1.0896890 0.9336674 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2985672449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996588 0.018315 0.054238 0.059451 Ang= 9.47 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) = 0.120806473572E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0004 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 -0.000398645 0.003297992 0.002495943 2 6 0.004438917 0.005424675 0.000129350 3 6 0.000827235 -0.000519521 0.001183040 4 1 0.000230765 0.000156301 0.000449220 5 6 -0.015683746 -0.007632414 -0.024625853 6 6 -0.003705603 -0.026063114 -0.002601695 7 1 0.002490822 -0.002796783 0.000187080 8 1 0.000044218 0.000804344 -0.002435910 9 6 0.001907709 0.000606986 0.000635651 10 1 0.000042432 -0.000103875 0.000379301 11 1 -0.000101422 -0.000108513 -0.000432437 12 1 0.000463587 0.000184019 -0.000695067 13 6 0.007384829 0.007873653 0.025516599 14 1 -0.001751576 -0.001426763 0.000521847 15 6 0.000134018 0.023319118 -0.001339076 16 1 -0.002610031 -0.000175978 0.001483749 17 8 0.004963167 -0.014496282 0.012208868 18 16 0.001907339 0.004830032 -0.019841898 19 8 -0.000584016 0.006826124 0.006781288 ------------------------------------------------------------------- Cartesian Forces: Max 0.026063114 RMS 0.008304210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030164387 RMS 0.005147408 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.77D-02 DEPred=-2.77D-02 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 8.4853D-01 1.4375D+00 Trust test= 6.40D-01 RLast= 4.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00784 0.00870 0.01210 0.01265 Eigenvalues --- 0.01504 0.01579 0.01780 0.02055 0.02942 Eigenvalues --- 0.02945 0.02954 0.02972 0.03000 0.03494 Eigenvalues --- 0.11724 0.14451 0.15462 0.15714 0.15888 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16306 Eigenvalues --- 0.20366 0.21791 0.23359 0.23525 0.24949 Eigenvalues --- 0.25171 0.29042 0.30043 0.31190 0.32349 Eigenvalues --- 0.32831 0.33208 0.34519 0.35640 0.35750 Eigenvalues --- 0.35867 0.35910 0.36005 0.36019 0.48857 Eigenvalues --- 0.58276 0.58747 0.61188 0.930251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.10110408D-03 EMin= 3.18069406D-03 Quartic linear search produced a step of -0.18860. Iteration 1 RMS(Cart)= 0.10157836 RMS(Int)= 0.01998023 Iteration 2 RMS(Cart)= 0.05242145 RMS(Int)= 0.00395297 Iteration 3 RMS(Cart)= 0.00232270 RMS(Int)= 0.00333147 Iteration 4 RMS(Cart)= 0.00002603 RMS(Int)= 0.00333146 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333146 Iteration 1 RMS(Cart)= 0.00154603 RMS(Int)= 0.00035117 Iteration 2 RMS(Cart)= 0.00016349 RMS(Int)= 0.00036739 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00037091 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00037130 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00037134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81691 -0.00547 0.00015 -0.01615 -0.01714 2.79977 R2 2.53749 -0.00103 0.00067 0.00038 0.00105 2.53854 R3 2.79764 -0.00833 -0.01016 0.00636 -0.00344 2.79420 R4 2.53558 -0.00172 0.00116 -0.00082 0.00034 2.53592 R5 2.81215 -0.00791 -0.01503 0.01187 -0.00444 2.80772 R6 2.04245 -0.00027 0.00040 -0.00190 -0.00150 2.04095 R7 2.04596 -0.00039 0.00035 -0.00140 -0.00105 2.04491 R8 2.67661 0.00018 -0.00213 0.01961 0.01572 2.69232 R9 2.05472 -0.00228 -0.00136 0.00186 0.00050 2.05522 R10 2.65851 -0.03016 -0.02690 -0.03934 -0.06765 2.59087 R11 2.06291 -0.00168 -0.00048 0.00128 0.00079 2.06370 R12 2.64603 -0.02534 -0.02144 -0.04314 -0.06497 2.58107 R13 2.03989 0.00033 -0.00023 0.00134 0.00111 2.04099 R14 2.03931 0.00036 -0.00025 0.00105 0.00080 2.04011 R15 2.05953 -0.00102 -0.00495 0.00787 0.00292 2.06245 R16 3.87992 0.00325 0.00000 0.00000 0.00000 3.87992 R17 2.05372 -0.00028 -0.00438 0.00639 0.00201 2.05573 R18 4.53534 0.00411 0.00000 0.00000 0.00000 4.53534 R19 2.78961 -0.01422 -0.03786 -0.00888 -0.04553 2.74407 R20 2.71306 -0.00888 -0.00065 -0.01001 -0.01066 2.70240 A1 2.13826 0.00360 0.00046 0.00903 0.00964 2.14790 A2 2.02244 -0.00343 -0.00120 -0.01150 -0.01325 2.00919 A3 2.12162 -0.00015 0.00074 0.00345 0.00434 2.12596 A4 2.16212 0.00059 0.00396 -0.00595 -0.00078 2.16134 A5 2.02192 -0.00063 -0.00343 -0.00384 -0.00933 2.01259 A6 2.09853 0.00005 -0.00054 0.00947 0.00982 2.10835 A7 2.15979 -0.00074 0.00097 -0.00596 -0.00500 2.15479 A8 2.14945 0.00067 -0.00073 0.00530 0.00456 2.15401 A9 1.97393 0.00007 -0.00024 0.00070 0.00044 1.97437 A10 2.12199 -0.00199 0.00361 -0.02927 -0.02555 2.09644 A11 2.06676 0.00010 0.00275 -0.00956 -0.00862 2.05814 A12 2.08961 0.00177 -0.00565 0.03393 0.02911 2.11872 A13 2.09875 -0.00226 0.00418 -0.02475 -0.02052 2.07823 A14 2.09416 0.00165 -0.00119 -0.00260 -0.00428 2.08988 A15 2.08629 0.00055 -0.00261 0.02412 0.02134 2.10763 A16 2.15222 -0.00005 -0.00029 -0.00014 -0.00043 2.15179 A17 2.15982 -0.00009 0.00049 -0.00085 -0.00036 2.15945 A18 1.97110 0.00013 -0.00020 0.00098 0.00077 1.97187 A19 2.09248 0.00167 -0.00475 0.02762 0.02672 2.11920 A20 2.07197 -0.00332 0.00420 -0.03280 -0.02925 2.04272 A21 1.63312 0.00110 0.00413 -0.00967 -0.01122 1.62189 A22 2.09856 0.00180 -0.00565 0.01351 0.00660 2.10516 A23 1.66446 -0.00385 0.01349 -0.03001 -0.02216 1.64230 A24 1.60158 0.00201 0.00470 0.00002 0.01309 1.61466 A25 2.09927 0.00076 -0.00798 0.02196 0.01542 2.11469 A26 2.05480 -0.00131 0.00112 -0.02352 -0.02263 2.03217 A27 2.10417 0.00027 -0.00236 -0.00508 -0.00814 2.09604 A28 1.97189 0.00847 -0.00776 0.08121 0.04975 2.02164 A29 2.19538 0.00875 -0.00824 0.08315 0.07491 2.27029 D1 0.02813 -0.00086 -0.00047 -0.01130 -0.01325 0.01489 D2 3.13209 -0.00073 -0.00075 -0.02080 -0.02109 3.11099 D3 -3.06933 -0.00165 -0.00054 -0.03634 -0.03989 -3.10922 D4 0.03462 -0.00152 -0.00082 -0.04583 -0.04774 -0.01311 D5 -3.13758 -0.00021 0.00033 -0.01152 -0.01212 3.13349 D6 0.01559 -0.00016 0.00099 -0.01002 -0.00996 0.00562 D7 -0.04258 0.00055 0.00036 0.01456 0.01585 -0.02674 D8 3.11058 0.00061 0.00102 0.01606 0.01800 3.12859 D9 0.39857 0.00039 0.01808 0.01104 0.03152 0.43009 D10 -2.97975 -0.00089 -0.01334 -0.02082 -0.03273 -3.01248 D11 -2.69935 -0.00050 0.01802 -0.01390 0.00509 -2.69426 D12 0.20552 -0.00178 -0.01341 -0.04576 -0.05916 0.14636 D13 -3.12371 -0.00013 -0.00081 -0.00703 -0.00690 -3.13061 D14 0.02293 -0.00054 -0.00076 -0.01795 -0.01778 0.00515 D15 0.05709 -0.00025 -0.00046 0.00315 0.00176 0.05886 D16 -3.07945 -0.00066 -0.00042 -0.00777 -0.00912 -3.08857 D17 -0.46663 0.00091 -0.01520 0.05710 0.04225 -0.42438 D18 2.88882 -0.00010 0.01031 0.01193 0.01919 2.90802 D19 1.24863 -0.00267 0.00199 0.02055 0.01312 1.26175 D20 2.63880 0.00105 -0.01535 0.04764 0.03443 2.67323 D21 -0.28894 0.00004 0.01015 0.00246 0.01137 -0.27756 D22 -1.92913 -0.00253 0.00183 0.01109 0.00530 -1.92383 D23 -0.01332 0.00029 -0.00012 0.00973 0.01112 -0.00221 D24 -3.05867 0.00097 -0.00532 0.04731 0.04462 -3.01405 D25 3.02252 -0.00089 0.01017 -0.04176 -0.03162 2.99089 D26 -0.02283 -0.00021 0.00497 -0.00418 0.00188 -0.02095 D27 0.47251 0.00008 0.01511 -0.03286 -0.01807 0.45444 D28 -2.88623 0.00047 -0.00880 0.00733 0.00152 -2.88472 D29 -1.22478 0.00080 0.00343 -0.00848 0.00447 -1.22031 D30 -2.77282 -0.00132 0.02547 -0.08726 -0.06483 -2.83765 D31 0.15162 -0.00092 0.00156 -0.04707 -0.04524 0.10638 D32 1.81308 -0.00060 0.01379 -0.06287 -0.04229 1.77079 D33 -0.42087 -0.00072 -0.02142 0.01463 -0.00877 -0.42964 D34 2.96419 0.00081 0.01013 0.04976 0.05960 3.02379 D35 2.81627 0.00011 -0.02685 0.05463 0.02765 2.84393 D36 -0.08185 0.00164 0.00469 0.08976 0.09602 0.01417 D37 -0.90479 -0.00478 0.01093 -0.31779 -0.30683 -1.21162 D38 1.19814 -0.00342 0.00904 -0.29507 -0.28389 0.91425 D39 -2.98028 -0.00169 0.00581 -0.28418 -0.27774 3.02516 D40 1.94968 -0.00426 0.00368 -0.13343 -0.12975 1.81993 Item Value Threshold Converged? Maximum Force 0.030183 0.000450 NO RMS Force 0.005176 0.000300 NO Maximum Displacement 0.920747 0.001800 NO RMS Displacement 0.150693 0.001200 NO Predicted change in Energy=-6.923387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930216 1.004994 0.127521 2 6 0 -2.458079 2.030558 -0.802337 3 6 0 -3.517502 1.838499 -1.603313 4 1 0 -3.891267 2.587172 -2.286128 5 6 0 -1.086090 3.756724 0.359212 6 6 0 -0.568117 2.756488 1.231592 7 1 0 -0.822043 4.801119 0.508677 8 1 0 0.095664 3.054583 2.045926 9 6 0 -2.459954 -0.224332 0.240176 10 1 0 -2.073616 -0.977060 0.911478 11 1 0 -3.305449 -0.567867 -0.336554 12 1 0 -4.081367 0.915429 -1.634593 13 6 0 -1.766622 3.344870 -0.757466 14 1 0 -1.973229 4.042225 -1.571203 15 6 0 -0.780640 1.436742 0.951180 16 1 0 -0.297306 0.667300 1.549310 17 8 0 -0.089921 2.613125 -1.689512 18 16 0 0.710696 1.683270 -0.912994 19 8 0 0.824079 0.261105 -1.011155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481573 0.000000 3 C 2.491987 1.341949 0.000000 4 H 3.489228 2.136699 1.080022 0.000000 5 C 2.887603 2.492228 3.666451 4.029231 0.000000 6 C 2.478309 2.869807 4.192643 4.842143 1.424716 7 H 3.972895 3.474389 4.528037 4.704533 1.087576 8 H 3.461976 3.960155 5.277383 5.905996 2.175902 9 C 1.343338 2.484223 2.961778 4.041710 4.213132 10 H 2.136279 3.482921 4.041826 5.121747 4.867126 11 H 2.140216 2.772509 2.727681 3.754769 4.910370 12 H 2.782179 2.138043 1.082119 1.804262 4.584747 13 C 2.506987 1.485780 2.459714 2.724891 1.371028 14 H 3.480271 2.207496 2.691137 2.511407 2.143603 15 C 1.478630 2.498248 3.765270 4.634615 2.413720 16 H 2.191327 3.472413 4.656222 5.595807 3.403389 17 O 3.045387 2.595118 3.515080 3.847968 2.549009 18 S 2.918415 3.189669 4.286991 4.886778 3.024262 19 O 3.071822 3.734586 4.657054 5.410234 4.212601 6 7 8 9 10 6 C 0.000000 7 H 2.183484 0.000000 8 H 1.092065 2.501142 0.000000 9 C 3.667048 5.292448 4.532461 0.000000 10 H 4.038363 5.925879 4.716661 1.080048 0.000000 11 H 4.582947 5.975595 5.510528 1.079581 1.800676 12 H 4.893612 5.505941 5.964041 2.728148 3.754338 13 C 2.395612 2.148490 3.378073 3.770305 4.643134 14 H 3.388675 2.495406 4.282450 4.660633 5.600625 15 C 1.365842 3.393605 2.140977 2.466737 2.738577 16 H 2.130490 4.294965 2.469852 2.680651 2.503203 17 O 2.963456 3.186747 3.766009 4.170362 4.856915 18 S 2.717794 3.753854 3.318730 3.875793 4.261273 19 O 3.632500 5.062740 4.204741 3.547725 3.691369 11 12 13 14 15 11 H 0.000000 12 H 2.118283 0.000000 13 C 4.225478 3.468369 0.000000 14 H 4.955009 3.771620 1.091402 0.000000 15 C 3.471510 4.225256 2.744555 3.817490 0.000000 16 H 3.759128 4.951558 3.827464 4.892488 1.087848 17 O 4.721104 4.337837 2.053165 2.367103 2.972242 18 S 4.639970 4.906542 2.987007 3.633368 2.400000 19 O 4.265593 4.988007 4.035554 4.736608 2.794280 16 17 18 19 16 H 0.000000 17 O 3.784073 0.000000 18 S 2.848017 1.452101 0.000000 19 O 2.824620 2.612960 1.430050 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 0.963383 0.815004 0.536733 2 6 0 1.472519 -0.269768 -0.334536 3 6 0 2.546029 -0.147241 -1.130394 4 1 0 2.906174 -0.939014 -1.770581 5 6 0 0.038967 -1.897315 0.893153 6 6 0 -0.460345 -0.840961 1.708395 7 1 0 -0.256281 -2.925257 1.090599 8 1 0 -1.141558 -1.079671 2.527891 9 6 0 1.526454 2.033229 0.595337 10 1 0 1.153988 2.828826 1.223666 11 1 0 2.387875 2.324070 0.013219 12 1 0 3.136167 0.757123 -1.199983 13 6 0 0.743598 -1.560522 -0.233694 14 1 0 0.939612 -2.302927 -1.009306 15 6 0 -0.207295 0.456807 1.365922 16 1 0 -0.675403 1.268147 1.919107 17 8 0 -0.900936 -0.829741 -1.222104 18 16 0 -1.683664 0.159426 -0.502741 19 8 0 -1.755540 1.577553 -0.672427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3520229 1.0453099 0.9027909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4652834536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988934 0.121428 0.034169 0.078084 Ang= 17.06 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) = 0.111769507017E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0003 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 0.002990728 -0.002810527 -0.001618211 2 6 0.000149059 0.004135045 -0.001025077 3 6 0.001417296 0.000226134 0.000125437 4 1 -0.000129931 0.000210927 0.000118914 5 6 -0.003327254 0.005077264 -0.001421470 6 6 0.002137656 0.002924501 0.005609049 7 1 0.000507045 -0.001466629 0.000034743 8 1 -0.000164743 0.000830708 -0.000433758 9 6 0.002750025 0.001647651 0.000875032 10 1 0.000196051 0.000023962 0.000142153 11 1 -0.000198740 0.000292472 0.000034736 12 1 0.000515789 0.000387634 -0.000267254 13 6 -0.011439657 0.005562828 0.000467770 14 1 -0.001579660 -0.000110575 -0.000446015 15 6 -0.008318450 -0.002964781 0.011277611 16 1 0.000835469 -0.003607753 0.000172407 17 8 0.009898402 -0.003764255 -0.001159306 18 16 -0.000416559 -0.009758291 -0.009717359 19 8 0.004177475 0.003163684 -0.002769400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011439657 RMS 0.003885119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012810243 RMS 0.003720052 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.04D-04 DEPred=-6.92D-03 R= 1.31D-01 Trust test= 1.31D-01 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00783 0.00932 0.01224 0.01281 Eigenvalues --- 0.01533 0.01655 0.02003 0.02837 0.02941 Eigenvalues --- 0.02947 0.02970 0.02987 0.03058 0.03800 Eigenvalues --- 0.11313 0.13948 0.14727 0.15432 0.15780 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.18036 Eigenvalues --- 0.19047 0.20818 0.23282 0.24219 0.24891 Eigenvalues --- 0.25159 0.28954 0.30027 0.31146 0.31915 Eigenvalues --- 0.32843 0.33258 0.34418 0.35603 0.35750 Eigenvalues --- 0.35864 0.35909 0.36005 0.36041 0.42644 Eigenvalues --- 0.55565 0.58355 0.58771 0.923841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28053800D-03 EMin= 5.25311470D-03 Quartic linear search produced a step of -0.45420. Iteration 1 RMS(Cart)= 0.10145558 RMS(Int)= 0.01927260 Iteration 2 RMS(Cart)= 0.04129654 RMS(Int)= 0.00215609 Iteration 3 RMS(Cart)= 0.00177515 RMS(Int)= 0.00170819 Iteration 4 RMS(Cart)= 0.00000881 RMS(Int)= 0.00170818 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00170818 Iteration 1 RMS(Cart)= 0.00081196 RMS(Int)= 0.00018037 Iteration 2 RMS(Cart)= 0.00008592 RMS(Int)= 0.00018871 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00019052 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79977 0.00538 0.00779 -0.00337 0.00348 2.80325 R2 2.53854 -0.00279 -0.00048 -0.00452 -0.00499 2.53355 R3 2.79420 0.00054 0.00156 -0.01978 -0.01876 2.77545 R4 2.53592 -0.00153 -0.00015 -0.00512 -0.00528 2.53064 R5 2.80772 -0.00510 0.00202 -0.02694 -0.02522 2.78249 R6 2.04095 0.00012 0.00068 -0.00103 -0.00035 2.04059 R7 2.04491 -0.00059 0.00048 -0.00245 -0.00198 2.04293 R8 2.69232 0.00298 -0.00714 0.01878 0.01113 2.70345 R9 2.05522 -0.00128 -0.00023 -0.00630 -0.00653 2.04869 R10 2.59087 0.00286 0.03072 -0.08065 -0.05058 2.54029 R11 2.06370 -0.00020 -0.00036 -0.00386 -0.00422 2.05948 R12 2.58107 0.00358 0.02951 -0.05987 -0.03026 2.55081 R13 2.04099 0.00014 -0.00050 0.00135 0.00085 2.04184 R14 2.04011 0.00004 -0.00036 0.00116 0.00079 2.04091 R15 2.06245 0.00056 -0.00133 -0.00017 -0.00150 2.06095 R16 3.87992 0.01049 0.00000 0.00000 0.00000 3.87992 R17 2.05573 0.00302 -0.00091 0.00653 0.00561 2.06135 R18 4.53534 0.01281 0.00000 0.00000 0.00000 4.53534 R19 2.74407 0.00139 0.02068 -0.02637 -0.00515 2.73892 R20 2.70240 -0.00262 0.00484 -0.01555 -0.01071 2.69170 A1 2.14790 0.00105 -0.00438 0.01436 0.01038 2.15827 A2 2.00919 0.00325 0.00602 -0.00124 0.00406 2.01325 A3 2.12596 -0.00432 -0.00197 -0.01314 -0.01469 2.11127 A4 2.16134 0.00230 0.00036 0.00214 0.00278 2.16412 A5 2.01259 -0.00212 0.00424 0.00072 0.00436 2.01695 A6 2.10835 -0.00014 -0.00446 -0.00223 -0.00651 2.10184 A7 2.15479 -0.00012 0.00227 -0.00620 -0.00393 2.15086 A8 2.15401 0.00009 -0.00207 0.00507 0.00300 2.15701 A9 1.97437 0.00003 -0.00020 0.00108 0.00088 1.97525 A10 2.09644 -0.00265 0.01161 -0.02767 -0.01569 2.08074 A11 2.05814 0.00310 0.00391 0.00519 0.00793 2.06607 A12 2.11872 -0.00053 -0.01322 0.01765 0.00535 2.12407 A13 2.07823 0.00064 0.00932 -0.02103 -0.01148 2.06675 A14 2.08988 -0.00304 0.00194 0.00548 0.00714 2.09702 A15 2.10763 0.00217 -0.00969 0.01457 0.00506 2.11269 A16 2.15179 -0.00010 0.00019 -0.00050 -0.00031 2.15148 A17 2.15945 -0.00021 0.00017 -0.00168 -0.00152 2.15793 A18 1.97187 0.00031 -0.00035 0.00224 0.00188 1.97376 A19 2.11920 0.00050 -0.01214 0.01021 -0.00027 2.11893 A20 2.04272 0.00223 0.01329 -0.02407 -0.01168 2.03103 A21 1.62189 -0.01160 0.00510 -0.03235 -0.02991 1.59199 A22 2.10516 -0.00258 -0.00300 0.01716 0.01375 2.11891 A23 1.64230 0.00791 0.01006 -0.00920 -0.00257 1.63973 A24 1.61466 0.00267 -0.00594 0.02434 0.02264 1.63730 A25 2.11469 -0.00138 -0.00700 0.00313 -0.00336 2.11133 A26 2.03217 -0.00116 0.01028 -0.02263 -0.01233 2.01984 A27 2.09604 0.00281 0.00370 0.00666 0.01034 2.10637 A28 2.02164 0.00827 -0.02259 0.05203 0.01734 2.03897 A29 2.27029 0.00172 -0.03402 0.06974 0.03571 2.30600 D1 0.01489 0.00042 0.00602 -0.01287 -0.00792 0.00697 D2 3.11099 0.00134 0.00958 0.00283 0.01226 3.12325 D3 -3.10922 0.00124 0.01812 -0.01155 0.00478 -3.10444 D4 -0.01311 0.00216 0.02168 0.00416 0.02495 0.01184 D5 3.13349 0.00039 0.00551 0.00684 0.01195 -3.13775 D6 0.00562 0.00019 0.00453 0.00120 0.00533 0.01096 D7 -0.02674 -0.00041 -0.00720 0.00557 -0.00123 -0.02797 D8 3.12859 -0.00060 -0.00818 -0.00007 -0.00785 3.12074 D9 0.43009 -0.00125 -0.01431 -0.03585 -0.04916 0.38093 D10 -3.01248 0.00020 0.01487 -0.08153 -0.06612 -3.07860 D11 -2.69426 -0.00050 -0.00231 -0.03484 -0.03711 -2.73137 D12 0.14636 0.00095 0.02687 -0.08052 -0.05407 0.09229 D13 -3.13061 0.00026 0.00314 -0.00112 0.00244 -3.12817 D14 0.00515 0.00015 0.00808 -0.01325 -0.00475 0.00040 D15 0.05886 -0.00066 -0.00080 -0.01773 -0.01895 0.03990 D16 -3.08857 -0.00078 0.00414 -0.02986 -0.02614 -3.11471 D17 -0.42438 -0.00059 -0.01919 0.02495 0.00590 -0.41848 D18 2.90802 -0.00119 -0.00872 0.00384 -0.00631 2.90171 D19 1.26175 0.00159 -0.00596 -0.00473 -0.01564 1.24611 D20 2.67323 0.00037 -0.01564 0.04026 0.02554 2.69877 D21 -0.27756 -0.00023 -0.00517 0.01915 0.01334 -0.26422 D22 -1.92383 0.00255 -0.00241 0.01058 0.00401 -1.91982 D23 -0.00221 0.00150 -0.00505 0.02622 0.02203 0.01983 D24 -3.01405 0.00340 -0.02027 0.03363 0.01535 -2.99870 D25 2.99089 0.00089 0.01436 -0.00821 0.00558 2.99647 D26 -0.02095 0.00279 -0.00085 -0.00080 -0.00110 -0.02205 D27 0.45444 -0.00115 0.00821 -0.02730 -0.01920 0.43524 D28 -2.88472 0.00000 -0.00069 -0.00991 -0.00922 -2.89394 D29 -1.22031 0.00755 -0.00203 0.01520 0.01766 -1.20265 D30 -2.83765 -0.00195 0.02944 -0.06626 -0.03795 -2.87560 D31 0.10638 -0.00080 0.02055 -0.04888 -0.02797 0.07841 D32 1.77079 0.00675 0.01921 -0.02376 -0.00109 1.76970 D33 -0.42964 -0.00031 0.00398 0.03299 0.03617 -0.39347 D34 3.02379 -0.00111 -0.02707 0.08531 0.05795 3.08174 D35 2.84393 0.00174 -0.01256 0.04323 0.03055 2.87448 D36 0.01417 0.00095 -0.04361 0.09554 0.05234 0.06651 D37 -1.21162 0.00851 0.13936 0.15395 0.29181 -0.91981 D38 0.91425 0.00850 0.12894 0.15953 0.28818 1.20243 D39 3.02516 0.00694 0.12615 0.17862 0.30439 -2.95363 D40 1.81993 0.01091 0.05893 -0.00267 0.05626 1.87619 Item Value Threshold Converged? Maximum Force 0.011789 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.721622 0.001800 NO RMS Displacement 0.138401 0.001200 NO Predicted change in Energy=-4.937462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884153 1.035051 0.154275 2 6 0 -2.416441 2.053580 -0.783694 3 6 0 -3.437538 1.837714 -1.622802 4 1 0 -3.807501 2.584653 -2.309283 5 6 0 -1.125439 3.789532 0.381521 6 6 0 -0.609103 2.803237 1.279994 7 1 0 -0.858317 4.830026 0.527593 8 1 0 0.026932 3.132329 2.101512 9 6 0 -2.368746 -0.211243 0.251164 10 1 0 -1.978352 -0.947202 0.939226 11 1 0 -3.182631 -0.585304 -0.352219 12 1 0 -3.967105 0.897701 -1.691016 13 6 0 -1.766111 3.373287 -0.724516 14 1 0 -1.977270 4.054794 -1.549374 15 6 0 -0.791292 1.490625 1.023298 16 1 0 -0.354038 0.730573 1.672155 17 8 0 -0.066422 2.623448 -1.598751 18 16 0 0.520169 1.448105 -0.986245 19 8 0 0.572376 0.084038 -1.393021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483414 0.000000 3 C 2.493046 1.339157 0.000000 4 H 3.488503 2.131785 1.079836 0.000000 5 C 2.866087 2.457223 3.629423 3.985677 0.000000 6 C 2.453462 2.843811 4.166354 4.812529 1.430606 7 H 3.948866 3.443236 4.497834 4.667682 1.084121 8 H 3.441301 3.931689 5.248723 5.870088 2.172151 9 C 1.340696 2.490507 2.975280 4.054989 4.191540 10 H 2.134092 3.487846 4.055733 5.135425 4.845116 11 H 2.137318 2.781532 2.747794 3.777457 4.889745 12 H 2.786153 2.136316 1.081073 1.803756 4.553369 13 C 2.500711 1.472433 2.441019 2.701981 1.344262 14 H 3.468420 2.187234 2.655790 2.467494 2.127048 15 C 1.468705 2.494644 3.758316 4.626068 2.410085 16 H 2.176676 3.469157 4.646556 5.587116 3.408522 17 O 2.983329 2.551795 3.461558 3.808154 2.530366 18 S 2.692984 3.005214 4.027462 4.665930 3.171923 19 O 3.055009 3.630896 4.382647 5.126006 4.445477 6 7 8 9 10 6 C 0.000000 7 H 2.176255 0.000000 8 H 1.089832 2.478520 0.000000 9 C 3.638945 5.269933 4.510269 0.000000 10 H 4.007089 5.899177 4.691976 1.080496 0.000000 11 H 4.557342 5.958380 5.490253 1.080001 1.802523 12 H 4.871770 5.481785 5.943833 2.748921 3.778488 13 C 2.383628 2.124607 3.355517 3.763505 4.634620 14 H 3.382838 2.483310 4.265762 4.646962 5.586868 15 C 1.349829 3.376658 2.127728 2.445588 2.712781 16 H 2.124802 4.286004 2.469395 2.639182 2.447552 17 O 2.934962 3.165031 3.736258 4.093697 4.779785 18 S 2.871842 3.953393 3.551638 3.553934 3.960751 19 O 3.991860 5.316018 4.669191 3.382415 3.606805 11 12 13 14 15 11 H 0.000000 12 H 2.146410 0.000000 13 C 4.220849 3.450655 0.000000 14 H 4.941313 3.734534 1.090610 0.000000 15 C 3.452539 4.219578 2.747643 3.821013 0.000000 16 H 3.718946 4.938937 3.836915 4.905463 1.090819 17 O 4.643349 4.266385 2.053165 2.387997 2.946840 18 S 4.271705 4.575508 3.000317 3.653647 2.400000 19 O 3.953651 4.621443 4.090792 4.721445 3.110735 16 17 18 19 16 H 0.000000 17 O 3.790057 0.000000 18 S 2.888976 1.449374 0.000000 19 O 3.266735 2.626593 1.424385 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 0.674523 0.845223 0.709335 2 6 0 1.382476 0.185336 -0.414885 3 6 0 2.232597 0.814141 -1.236615 4 1 0 2.732338 0.324242 -2.058991 5 6 0 0.713229 -2.009992 0.462947 6 6 0 0.026002 -1.369638 1.541974 7 1 0 0.751581 -3.092883 0.428399 8 1 0 -0.425667 -1.994132 2.312516 9 6 0 0.809257 2.144299 1.012179 10 1 0 0.293037 2.617802 1.834848 11 1 0 1.437562 2.825804 0.457936 12 1 0 2.479676 1.863260 -1.152835 13 6 0 1.121833 -1.255331 -0.571736 14 1 0 1.439947 -1.705514 -1.512782 15 6 0 -0.176879 -0.035327 1.519790 16 1 0 -0.747856 0.454153 2.309904 17 8 0 -0.784647 -0.882509 -1.236434 18 16 0 -1.614510 -0.036514 -0.401985 19 8 0 -2.068689 1.304911 -0.554213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826687 1.1051859 0.9423598 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 349.4802351905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984409 -0.108321 -0.024320 -0.136432 Ang= -20.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.936816456993E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0003 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 -0.005407380 -0.003777481 -0.003518559 2 6 -0.003769857 -0.006059851 -0.001383702 3 6 -0.001809879 -0.001907044 -0.002046663 4 1 -0.000659503 0.000270648 -0.000267624 5 6 0.013894949 0.012321599 0.021087824 6 6 0.006171769 0.018212467 0.009137698 7 1 0.001072213 0.001922808 0.001148272 8 1 0.000638914 0.001285082 0.000863286 9 6 -0.001566924 -0.002047443 -0.000099664 10 1 -0.000113030 -0.000232072 -0.000216660 11 1 -0.000068913 -0.000142427 -0.000034332 12 1 -0.000184721 0.000081637 0.000025074 13 6 -0.021160115 0.004983918 -0.020944359 14 1 -0.001443219 0.001772009 -0.001579573 15 6 -0.004554711 -0.019463803 0.010110955 16 1 0.002594743 -0.001734998 -0.000351111 17 8 0.009828761 -0.008730705 -0.003589567 18 16 0.006594780 0.000194676 -0.009432668 19 8 -0.000057876 0.003050979 0.001091375 ------------------------------------------------------------------- Cartesian Forces: Max 0.021160115 RMS 0.007420309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032494016 RMS 0.005263917 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.81D-03 DEPred=-4.94D-03 R= 3.66D-01 Trust test= 3.66D-01 RLast= 5.48D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00811 0.00940 0.01227 0.01272 Eigenvalues --- 0.01528 0.01647 0.01996 0.02856 0.02942 Eigenvalues --- 0.02947 0.02968 0.02978 0.03279 0.03835 Eigenvalues --- 0.10520 0.13063 0.14945 0.15355 0.15786 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.18752 Eigenvalues --- 0.18991 0.20868 0.23397 0.24426 0.24979 Eigenvalues --- 0.25187 0.29215 0.30217 0.31781 0.32726 Eigenvalues --- 0.33065 0.34295 0.34971 0.35748 0.35786 Eigenvalues --- 0.35886 0.35912 0.36005 0.36314 0.50628 Eigenvalues --- 0.58342 0.58761 0.72869 0.926181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99760185D-03 EMin= 7.11906717D-03 Quartic linear search produced a step of -0.37242. Iteration 1 RMS(Cart)= 0.04665190 RMS(Int)= 0.00172790 Iteration 2 RMS(Cart)= 0.00188182 RMS(Int)= 0.00073113 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00073113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073113 Iteration 1 RMS(Cart)= 0.00034528 RMS(Int)= 0.00007588 Iteration 2 RMS(Cart)= 0.00003609 RMS(Int)= 0.00007935 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00008009 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 0.00470 -0.00130 0.00936 0.00841 2.81166 R2 2.53355 0.00286 0.00186 0.00045 0.00231 2.53586 R3 2.77545 0.01160 0.00698 0.00684 0.01402 2.78947 R4 2.53064 0.00371 0.00197 0.00149 0.00345 2.53409 R5 2.78249 0.01179 0.00939 0.00284 0.01236 2.79485 R6 2.04059 0.00058 0.00013 0.00089 0.00102 2.04161 R7 2.04293 0.00002 0.00074 -0.00040 0.00034 2.04327 R8 2.70345 0.00664 -0.00415 0.00687 0.00299 2.70645 R9 2.04869 0.00226 0.00243 0.00017 0.00260 2.05129 R10 2.54029 0.03249 0.01884 0.02861 0.04770 2.58798 R11 2.05948 0.00141 0.00157 0.00042 0.00199 2.06148 R12 2.55081 0.02561 0.01127 0.02308 0.03438 2.58519 R13 2.04184 -0.00002 -0.00032 0.00003 -0.00029 2.04156 R14 2.04091 0.00012 -0.00030 0.00016 -0.00014 2.04077 R15 2.06095 0.00258 0.00056 0.00091 0.00147 2.06242 R16 3.87992 0.01224 0.00000 0.00000 0.00000 3.87992 R17 2.06135 0.00204 -0.00209 0.00297 0.00088 2.06223 R18 4.53534 0.01030 0.00000 0.00000 0.00000 4.53534 R19 2.73892 -0.00229 0.00192 -0.01465 -0.01299 2.72593 R20 2.69170 -0.00324 0.00399 -0.00327 0.00072 2.69242 A1 2.15827 -0.00246 -0.00386 -0.00207 -0.00610 2.15218 A2 2.01325 0.00224 -0.00151 0.00724 0.00608 2.01933 A3 2.11127 0.00024 0.00547 -0.00524 0.00006 2.11132 A4 2.16412 -0.00241 -0.00104 -0.00103 -0.00223 2.16189 A5 2.01695 0.00210 -0.00162 0.00384 0.00253 2.01948 A6 2.10184 0.00032 0.00242 -0.00240 -0.00012 2.10172 A7 2.15086 0.00042 0.00146 0.00092 0.00238 2.15324 A8 2.15701 -0.00008 -0.00112 -0.00015 -0.00127 2.15574 A9 1.97525 -0.00033 -0.00033 -0.00073 -0.00106 1.97419 A10 2.08074 0.00037 0.00584 -0.00453 0.00121 2.08196 A11 2.06607 -0.00265 -0.00295 0.00467 0.00223 2.06830 A12 2.12407 0.00229 -0.00199 -0.00139 -0.00368 2.12039 A13 2.06675 -0.00015 0.00428 -0.00266 0.00149 2.06824 A14 2.09702 -0.00156 -0.00266 -0.00037 -0.00282 2.09420 A15 2.11269 0.00173 -0.00188 0.00205 0.00007 2.11276 A16 2.15148 0.00034 0.00011 0.00057 0.00068 2.15216 A17 2.15793 -0.00006 0.00057 -0.00038 0.00019 2.15812 A18 1.97376 -0.00028 -0.00070 -0.00019 -0.00089 1.97287 A19 2.11893 -0.00075 0.00010 -0.00334 -0.00396 2.11497 A20 2.03103 -0.00065 0.00435 0.00271 0.00737 2.03840 A21 1.59199 0.00104 0.01114 -0.01953 -0.00725 1.58473 A22 2.11891 0.00149 -0.00512 0.00379 -0.00110 2.11781 A23 1.63973 -0.00321 0.00096 -0.00384 -0.00155 1.63818 A24 1.63730 0.00176 -0.00843 0.00569 -0.00452 1.63278 A25 2.11133 0.00082 0.00125 0.00042 0.00130 2.11263 A26 2.01984 -0.00011 0.00459 0.00255 0.00678 2.02662 A27 2.10637 -0.00036 -0.00385 0.00938 0.00523 2.11160 A28 2.03897 0.00107 -0.00646 0.01308 0.01179 2.05076 A29 2.30600 0.00049 -0.01330 0.00099 -0.01231 2.29369 D1 0.00697 -0.00009 0.00295 -0.00187 0.00146 0.00843 D2 3.12325 0.00044 -0.00457 0.01669 0.01208 3.13533 D3 -3.10444 -0.00085 -0.00178 0.00093 -0.00017 -3.10461 D4 0.01184 -0.00032 -0.00929 0.01949 0.01045 0.02229 D5 -3.13775 -0.00054 -0.00445 0.00075 -0.00351 -3.14126 D6 0.01096 -0.00040 -0.00199 0.00040 -0.00140 0.00955 D7 -0.02797 0.00029 0.00046 -0.00199 -0.00171 -0.02968 D8 3.12074 0.00043 0.00292 -0.00234 0.00040 3.12113 D9 0.38093 0.00084 0.01831 -0.03094 -0.01314 0.36779 D10 -3.07860 0.00196 0.02463 0.01251 0.03688 -3.04172 D11 -2.73137 0.00016 0.01382 -0.02827 -0.01461 -2.74598 D12 0.09229 0.00127 0.02014 0.01518 0.03542 0.12771 D13 -3.12817 0.00001 -0.00091 0.00394 0.00283 -3.12534 D14 0.00040 0.00043 0.00177 0.00798 0.00955 0.00995 D15 0.03990 -0.00056 0.00706 -0.01556 -0.00830 0.03160 D16 -3.11471 -0.00015 0.00974 -0.01152 -0.00159 -3.11630 D17 -0.41848 0.00043 -0.00220 0.00398 0.00170 -0.41678 D18 2.90171 -0.00031 0.00235 -0.01603 -0.01313 2.88858 D19 1.24611 -0.00275 0.00582 -0.01281 -0.00484 1.24127 D20 2.69877 0.00090 -0.00951 0.02185 0.01189 2.71067 D21 -0.26422 0.00015 -0.00497 0.00184 -0.00294 -0.26716 D22 -1.91982 -0.00229 -0.00149 0.00506 0.00535 -1.91447 D23 0.01983 -0.00022 -0.00821 0.00362 -0.00492 0.01491 D24 -2.99870 -0.00052 -0.00572 0.01243 0.00602 -2.99268 D25 2.99647 0.00006 -0.00208 -0.00488 -0.00686 2.98961 D26 -0.02205 -0.00024 0.00041 0.00393 0.00408 -0.01797 D27 0.43524 -0.00085 0.00715 -0.01650 -0.00926 0.42598 D28 -2.89394 -0.00031 0.00343 0.00436 0.00709 -2.88685 D29 -1.20265 -0.00002 -0.00658 0.00922 0.00064 -1.20201 D30 -2.87560 -0.00078 0.01413 -0.02551 -0.01074 -2.88634 D31 0.07841 -0.00023 0.01042 -0.00466 0.00561 0.08402 D32 1.76970 0.00005 0.00041 0.00021 -0.00085 1.76885 D33 -0.39347 0.00068 -0.01347 0.02114 0.00804 -0.38543 D34 3.08174 -0.00055 -0.02158 -0.02312 -0.04465 3.03709 D35 2.87448 0.00052 -0.01138 0.03052 0.01917 2.89365 D36 0.06651 -0.00071 -0.01949 -0.01374 -0.03351 0.03299 D37 -0.91981 -0.00219 -0.10868 0.00072 -0.10746 -1.02726 D38 1.20243 -0.00306 -0.10732 -0.00473 -0.11219 1.09024 D39 -2.95363 -0.00173 -0.11336 -0.00067 -0.11403 -3.06766 D40 1.87619 -0.00007 -0.02095 0.09312 0.07216 1.94835 Item Value Threshold Converged? Maximum Force 0.032490 0.000450 NO RMS Force 0.005040 0.000300 NO Maximum Displacement 0.251466 0.001800 NO RMS Displacement 0.046732 0.001200 NO Predicted change in Energy=-1.913955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904769 1.027944 0.150553 2 6 0 -2.441944 2.053156 -0.784396 3 6 0 -3.470015 1.838594 -1.618225 4 1 0 -3.844361 2.584463 -2.304341 5 6 0 -1.106931 3.791306 0.380359 6 6 0 -0.594822 2.800890 1.279243 7 1 0 -0.821766 4.829839 0.516115 8 1 0 0.061031 3.122584 2.089430 9 6 0 -2.396367 -0.217470 0.240124 10 1 0 -2.006505 -0.961780 0.919209 11 1 0 -3.214823 -0.582541 -0.362449 12 1 0 -4.005298 0.900985 -1.677110 13 6 0 -1.778644 3.374226 -0.737844 14 1 0 -1.981820 4.056143 -1.565391 15 6 0 -0.799804 1.472938 1.022320 16 1 0 -0.336128 0.702868 1.641108 17 8 0 -0.099323 2.594346 -1.625063 18 16 0 0.565863 1.506263 -0.950962 19 8 0 0.705446 0.130191 -1.292863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487867 0.000000 3 C 2.497143 1.340984 0.000000 4 H 3.494463 2.135250 1.080375 0.000000 5 C 2.885399 2.481950 3.659452 4.019652 0.000000 6 C 2.476538 2.868723 4.193813 4.842356 1.432191 7 H 3.970005 3.467891 4.529478 4.704547 1.085495 8 H 3.465708 3.958212 5.278601 5.903125 2.175374 9 C 1.341919 2.491478 2.972135 4.052385 4.213383 10 H 2.135459 3.490232 4.052473 5.132722 4.867383 11 H 2.138474 2.778899 2.739341 3.767914 4.911772 12 H 2.787237 2.137408 1.081253 1.803724 4.581229 13 C 2.512010 1.478972 2.448258 2.710133 1.369501 14 H 3.481435 2.198550 2.671149 2.486151 2.149770 15 C 1.476125 2.509482 3.773090 4.644511 2.425133 16 H 2.188165 3.484367 4.662014 5.604879 3.423752 17 O 2.977594 2.547054 3.454385 3.806156 2.543561 18 S 2.747026 3.061657 4.104144 4.737534 3.129230 19 O 3.114905 3.723224 4.523160 5.267569 4.414538 6 7 8 9 10 6 C 0.000000 7 H 2.179564 0.000000 8 H 1.090887 2.483822 0.000000 9 C 3.665492 5.294419 4.540341 0.000000 10 H 4.034868 5.925280 4.725056 1.080345 0.000000 11 H 4.583357 5.982679 5.520043 1.079926 1.801806 12 H 4.897040 5.511896 5.971378 2.741420 3.769077 13 C 2.408067 2.146355 3.382486 3.773365 4.647440 14 H 3.404609 2.505393 4.289813 4.657844 5.599411 15 C 1.368022 3.394924 2.145016 2.453227 2.719303 16 H 2.144660 4.305037 2.492740 2.656005 2.466242 17 O 2.953502 3.178678 3.755291 4.081868 4.770398 18 S 2.827908 3.888957 3.480134 3.628326 4.025649 19 O 3.929258 5.262268 4.561754 3.477379 3.666107 11 12 13 14 15 11 H 0.000000 12 H 2.134017 0.000000 13 C 4.226054 3.457908 0.000000 14 H 4.948207 3.749929 1.091387 0.000000 15 C 3.460476 4.229567 2.769693 3.842702 0.000000 16 H 3.735425 4.951023 3.856996 4.922844 1.091285 17 O 4.625273 4.257561 2.053166 2.384158 2.959200 18 S 4.359247 4.667887 3.005232 3.656515 2.400000 19 O 4.091719 4.788828 4.123410 4.765372 3.070639 16 17 18 19 16 H 0.000000 17 O 3.781751 0.000000 18 S 2.859696 1.442501 0.000000 19 O 3.165600 2.613441 1.424765 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 0.772947 0.818977 0.683081 2 6 0 1.439035 0.027483 -0.386317 3 6 0 2.385166 0.518348 -1.200027 4 1 0 2.853324 -0.059543 -1.983660 5 6 0 0.457551 -2.046487 0.559945 6 6 0 -0.179356 -1.280142 1.588650 7 1 0 0.355309 -3.127154 0.562405 8 1 0 -0.741730 -1.809177 2.359295 9 6 0 1.052311 2.108432 0.928051 10 1 0 0.568867 2.683044 1.704742 11 1 0 1.775314 2.681257 0.366465 12 1 0 2.753553 1.533325 -1.143281 13 6 0 1.008197 -1.382464 -0.503726 14 1 0 1.291784 -1.909130 -1.416592 15 6 0 -0.209000 0.085016 1.505288 16 1 0 -0.771708 0.679854 2.226697 17 8 0 -0.809572 -0.794407 -1.255653 18 16 0 -1.621949 0.069770 -0.434646 19 8 0 -2.002258 1.433935 -0.590772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940324 1.0799325 0.9261198 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4847687291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998443 0.020986 0.011035 0.050501 Ang= 6.40 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) = 0.747173888368E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002100798 0.000060178 -0.000819563 2 6 -0.000495765 -0.002423835 0.000147474 3 6 -0.000110416 -0.000902043 -0.000029441 4 1 -0.000232836 0.000095930 0.000087263 5 6 0.001235944 0.000314975 0.001146757 6 6 0.000176051 0.001835392 0.000915355 7 1 -0.000096935 0.000022054 0.000368466 8 1 -0.000640839 0.000223881 0.000092512 9 6 0.000014583 -0.000061371 -0.000123847 10 1 -0.000064098 -0.000067276 -0.000047328 11 1 -0.000036713 -0.000044619 -0.000060795 12 1 0.000041981 0.000134513 -0.000065896 13 6 -0.007634920 0.006780149 0.002197764 14 1 -0.001174964 0.000743363 0.000432483 15 6 -0.003203038 -0.000836206 0.006610853 16 1 0.000267463 -0.000140005 0.000103789 17 8 0.006568313 -0.001087337 -0.004772916 18 16 0.007387285 -0.006794031 -0.007587616 19 8 0.000099703 0.002146288 0.001404685 ------------------------------------------------------------------- Cartesian Forces: Max 0.007634920 RMS 0.002707882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011273777 RMS 0.001774554 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.90D-03 DEPred=-1.91D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4270D+00 7.0260D-01 Trust test= 9.91D-01 RLast= 2.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.00886 0.00926 0.01212 0.01339 Eigenvalues --- 0.01525 0.01655 0.02025 0.02914 0.02943 Eigenvalues --- 0.02948 0.02968 0.02996 0.03172 0.03869 Eigenvalues --- 0.10450 0.12682 0.14870 0.15506 0.15774 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.18687 Eigenvalues --- 0.19116 0.20851 0.23391 0.24282 0.24956 Eigenvalues --- 0.25209 0.29249 0.30312 0.31922 0.32783 Eigenvalues --- 0.33104 0.34352 0.35548 0.35748 0.35859 Eigenvalues --- 0.35905 0.35957 0.36005 0.39977 0.49836 Eigenvalues --- 0.58335 0.58762 0.66604 0.912981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.03324702D-04 EMin= 7.54481148D-03 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.02202192 RMS(Int)= 0.00031943 Iteration 2 RMS(Cart)= 0.00037910 RMS(Int)= 0.00003213 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003213 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81166 -0.00078 0.00002 -0.00108 -0.00107 2.81059 R2 2.53586 0.00018 0.00000 0.00024 0.00025 2.53611 R3 2.78947 0.00200 0.00003 0.00578 0.00579 2.79526 R4 2.53409 0.00034 0.00001 0.00060 0.00061 2.53470 R5 2.79485 0.00274 0.00002 0.00890 0.00893 2.80378 R6 2.04161 0.00009 0.00000 0.00044 0.00044 2.04205 R7 2.04327 -0.00013 0.00000 -0.00055 -0.00055 2.04273 R8 2.70645 -0.00052 0.00001 -0.00034 -0.00034 2.70611 R9 2.05129 0.00004 0.00000 -0.00049 -0.00048 2.05080 R10 2.58798 0.00180 0.00009 0.00619 0.00628 2.59426 R11 2.06148 -0.00025 0.00000 -0.00119 -0.00119 2.06029 R12 2.58519 0.00171 0.00006 0.00520 0.00525 2.59044 R13 2.04156 -0.00001 0.00000 0.00006 0.00006 2.04162 R14 2.04077 0.00008 0.00000 0.00036 0.00036 2.04113 R15 2.06242 0.00036 0.00000 0.00114 0.00114 2.06357 R16 3.87992 0.01127 0.00000 0.00000 0.00000 3.87992 R17 2.06223 0.00027 0.00000 0.00149 0.00149 2.06372 R18 4.53534 0.00875 0.00000 0.00000 0.00000 4.53534 R19 2.72593 0.00523 -0.00002 0.01031 0.01029 2.73622 R20 2.69242 -0.00240 0.00000 -0.00394 -0.00394 2.68847 A1 2.15218 -0.00040 -0.00001 -0.00025 -0.00026 2.15192 A2 2.01933 0.00013 0.00001 -0.00004 -0.00006 2.01927 A3 2.11132 0.00026 0.00000 0.00047 0.00047 2.11179 A4 2.16189 -0.00068 0.00000 -0.00298 -0.00299 2.15891 A5 2.01948 -0.00028 0.00000 -0.00003 -0.00003 2.01945 A6 2.10172 0.00096 0.00000 0.00307 0.00307 2.10478 A7 2.15324 0.00005 0.00000 0.00020 0.00020 2.15345 A8 2.15574 0.00005 0.00000 0.00061 0.00060 2.15634 A9 1.97419 -0.00010 0.00000 -0.00078 -0.00079 1.97340 A10 2.08196 -0.00039 0.00000 -0.00153 -0.00160 2.08036 A11 2.06830 0.00010 0.00000 0.00185 0.00176 2.07006 A12 2.12039 0.00030 -0.00001 0.00306 0.00299 2.12338 A13 2.06824 -0.00018 0.00000 -0.00135 -0.00133 2.06691 A14 2.09420 -0.00022 -0.00001 -0.00169 -0.00173 2.09247 A15 2.11276 0.00038 0.00000 0.00330 0.00332 2.11608 A16 2.15216 0.00013 0.00000 0.00100 0.00100 2.15316 A17 2.15812 -0.00006 0.00000 -0.00049 -0.00049 2.15764 A18 1.97287 -0.00008 0.00000 -0.00052 -0.00053 1.97234 A19 2.11497 -0.00001 -0.00001 -0.00367 -0.00369 2.11128 A20 2.03840 0.00021 0.00001 0.00007 0.00008 2.03848 A21 1.58473 -0.00173 -0.00001 -0.00980 -0.00983 1.57490 A22 2.11781 -0.00024 0.00000 0.00156 0.00149 2.11929 A23 1.63818 0.00067 0.00000 0.00343 0.00336 1.64155 A24 1.63278 0.00133 -0.00001 0.01854 0.01857 1.65135 A25 2.11263 0.00013 0.00000 -0.00341 -0.00351 2.10912 A26 2.02662 -0.00004 0.00001 -0.00136 -0.00142 2.02520 A27 2.11160 -0.00016 0.00001 -0.00081 -0.00087 2.11073 A28 2.05076 0.00195 0.00002 0.01854 0.01843 2.06919 A29 2.29369 0.00241 -0.00002 0.01070 0.01067 2.30437 D1 0.00843 0.00013 0.00000 0.00746 0.00745 0.01588 D2 3.13533 0.00022 0.00002 0.01168 0.01169 -3.13616 D3 -3.10461 0.00001 0.00000 0.00034 0.00032 -3.10429 D4 0.02229 0.00011 0.00002 0.00457 0.00456 0.02686 D5 -3.14126 -0.00007 -0.00001 -0.00365 -0.00366 3.13827 D6 0.00955 -0.00003 0.00000 -0.00223 -0.00224 0.00731 D7 -0.02968 0.00005 0.00000 0.00383 0.00383 -0.02585 D8 3.12113 0.00009 0.00000 0.00524 0.00524 3.12638 D9 0.36779 0.00031 -0.00002 0.01206 0.01203 0.37981 D10 -3.04172 -0.00001 0.00007 -0.01067 -0.01058 -3.05230 D11 -2.74598 0.00021 -0.00003 0.00513 0.00509 -2.74089 D12 0.12771 -0.00011 0.00007 -0.01759 -0.01752 0.11019 D13 -3.12534 -0.00016 0.00001 -0.00659 -0.00658 -3.13192 D14 0.00995 0.00002 0.00002 0.00000 0.00002 0.00997 D15 0.03160 -0.00025 -0.00002 -0.01097 -0.01099 0.02061 D16 -3.11630 -0.00007 0.00000 -0.00439 -0.00440 -3.12069 D17 -0.41678 -0.00014 0.00000 -0.00769 -0.00769 -0.42448 D18 2.88858 0.00021 -0.00002 0.00595 0.00590 2.89448 D19 1.24127 -0.00041 -0.00001 -0.00988 -0.00994 1.23133 D20 2.71067 -0.00006 0.00002 -0.00367 -0.00364 2.70702 D21 -0.26716 0.00029 -0.00001 0.00996 0.00995 -0.25721 D22 -1.91447 -0.00033 0.00001 -0.00587 -0.00589 -1.92036 D23 0.01491 0.00020 -0.00001 0.00107 0.00109 0.01600 D24 -2.99268 0.00038 0.00001 -0.00138 -0.00132 -2.99400 D25 2.98961 0.00034 -0.00001 0.02371 0.02368 3.01330 D26 -0.01797 0.00052 0.00001 0.02126 0.02127 0.00330 D27 0.42598 -0.00015 -0.00002 -0.00481 -0.00484 0.42114 D28 -2.88685 -0.00047 0.00001 -0.01923 -0.01922 -2.90607 D29 -1.20201 0.00147 0.00000 0.00497 0.00502 -1.19700 D30 -2.88634 -0.00008 -0.00002 0.01789 0.01788 -2.86846 D31 0.08402 -0.00040 0.00001 0.00346 0.00349 0.08751 D32 1.76885 0.00155 0.00000 0.02767 0.02773 1.79658 D33 -0.38543 -0.00063 0.00001 -0.02560 -0.02559 -0.41102 D34 3.03709 -0.00031 -0.00008 -0.00166 -0.00175 3.03534 D35 2.89365 -0.00040 0.00004 -0.02775 -0.02769 2.86596 D36 0.03299 -0.00008 -0.00006 -0.00380 -0.00386 0.02913 D37 -1.02726 0.00037 -0.00020 0.02032 0.02009 -1.00718 D38 1.09024 0.00025 -0.00021 0.01597 0.01571 1.10595 D39 -3.06766 0.00024 -0.00021 0.02012 0.01998 -3.04768 D40 1.94835 -0.00033 0.00013 -0.05876 -0.05863 1.88973 Item Value Threshold Converged? Maximum Force 0.005222 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.114208 0.001800 NO RMS Displacement 0.021870 0.001200 NO Predicted change in Energy=-2.040246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896060 1.033196 0.146702 2 6 0 -2.437813 2.057874 -0.785283 3 6 0 -3.467409 1.837781 -1.616304 4 1 0 -3.851454 2.583412 -2.297669 5 6 0 -1.102570 3.800905 0.381375 6 6 0 -0.599334 2.812199 1.286840 7 1 0 -0.829686 4.840967 0.528169 8 1 0 0.035163 3.138466 2.111237 9 6 0 -2.378747 -0.216326 0.229197 10 1 0 -1.984176 -0.962431 0.903628 11 1 0 -3.193998 -0.583779 -0.376608 12 1 0 -3.998394 0.897974 -1.673757 13 6 0 -1.772478 3.383313 -0.741784 14 1 0 -1.984345 4.067781 -1.565837 15 6 0 -0.788707 1.481204 1.019089 16 1 0 -0.328966 0.712019 1.643280 17 8 0 -0.098557 2.581285 -1.619410 18 16 0 0.561541 1.471059 -0.965030 19 8 0 0.645010 0.088045 -1.288018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487299 0.000000 3 C 2.494932 1.341307 0.000000 4 H 3.493091 2.135856 1.080608 0.000000 5 C 2.888756 2.486387 3.665657 4.026900 0.000000 6 C 2.479166 2.871012 4.195664 4.845341 1.432011 7 H 3.972630 3.472296 4.536020 4.713066 1.085239 8 H 3.467157 3.958929 5.277723 5.903585 2.173864 9 C 1.342049 2.490912 2.968235 4.048759 4.217811 10 H 2.136171 3.490050 4.048608 5.129135 4.872304 11 H 2.138482 2.777978 2.734146 3.762156 4.916713 12 H 2.784271 2.137795 1.080964 1.803208 4.586542 13 C 2.515499 1.483696 2.454842 2.717123 1.372824 14 H 3.485583 2.203321 2.678605 2.495000 2.154155 15 C 1.479189 2.511545 3.774638 4.647167 2.426150 16 H 2.190590 3.486615 4.662838 5.607237 3.425214 17 O 2.957491 2.538079 3.449923 3.813695 2.549246 18 S 2.732668 3.061501 4.097693 4.742128 3.163899 19 O 3.067371 3.692799 4.481220 5.240652 4.430151 6 7 8 9 10 6 C 0.000000 7 H 2.178198 0.000000 8 H 1.090260 2.480438 0.000000 9 C 3.668362 5.297658 4.541328 0.000000 10 H 4.038870 5.929017 4.727939 1.080378 0.000000 11 H 4.586067 5.986357 5.520142 1.080119 1.801681 12 H 4.897244 5.516918 5.967878 2.736084 3.763123 13 C 2.412003 2.150905 3.386332 3.777270 4.651633 14 H 3.410647 2.513149 4.296849 4.661681 5.603685 15 C 1.370803 3.395687 2.148969 2.456372 2.722835 16 H 2.147302 4.306089 2.497843 2.657641 2.467911 17 O 2.958106 3.202001 3.774395 4.055027 4.741224 18 S 2.866567 3.939725 3.538466 3.594264 3.986782 19 O 3.949595 5.297502 4.607811 3.396717 3.580423 11 12 13 14 15 11 H 0.000000 12 H 2.127261 0.000000 13 C 4.229881 3.464129 0.000000 14 H 4.951216 3.757088 1.091992 0.000000 15 C 3.463748 4.230091 2.772454 3.847307 0.000000 16 H 3.737305 4.949951 3.861098 4.929488 1.092073 17 O 4.598255 4.247966 2.053165 2.401819 2.940776 18 S 4.321189 4.650132 3.025591 3.685848 2.400000 19 O 4.002499 4.729268 4.123277 4.777969 3.052733 16 17 18 19 16 H 0.000000 17 O 3.767280 0.000000 18 S 2.858746 1.447946 0.000000 19 O 3.151267 2.622777 1.422679 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 0.707208 0.835336 0.703855 2 6 0 1.432184 0.116423 -0.377641 3 6 0 2.348268 0.692697 -1.169982 4 1 0 2.865791 0.167652 -1.960052 5 6 0 0.584190 -2.044491 0.513132 6 6 0 -0.096126 -1.347169 1.562688 7 1 0 0.564954 -3.129471 0.499242 8 1 0 -0.603885 -1.931874 2.330130 9 6 0 0.891451 2.136623 0.975520 10 1 0 0.363301 2.660687 1.758866 11 1 0 1.574376 2.770755 0.429493 12 1 0 2.645210 1.728560 -1.084570 13 6 0 1.093062 -1.319334 -0.535601 14 1 0 1.423245 -1.804751 -1.456359 15 6 0 -0.230172 0.015728 1.502330 16 1 0 -0.829061 0.554163 2.239923 17 8 0 -0.755268 -0.810598 -1.270687 18 16 0 -1.626405 0.004042 -0.449694 19 8 0 -2.039960 1.361189 -0.555237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2875146 1.0883127 0.9274433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5482621393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.013790 0.002919 -0.028847 Ang= -3.68 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) = 0.733242005060E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039180 0.000376337 0.000001422 2 6 0.000495903 -0.000112873 -0.000316650 3 6 0.000172307 0.000299816 0.000482027 4 1 0.000055462 -0.000064360 0.000006140 5 6 -0.001242319 -0.001417263 -0.000362640 6 6 0.000230294 -0.000197546 -0.001664027 7 1 0.000231512 -0.000069417 -0.000325495 8 1 -0.000097690 -0.000160823 -0.000075225 9 6 -0.000047653 0.000192271 0.000108161 10 1 -0.000018903 0.000039344 -0.000065836 11 1 -0.000017363 0.000005457 0.000049543 12 1 0.000054789 0.000011395 -0.000027107 13 6 -0.006995279 0.004586232 0.004571238 14 1 -0.000418128 -0.000037183 0.000749920 15 6 -0.004866548 0.000321692 0.006807333 16 1 0.000157316 0.000354321 -0.000378504 17 8 0.008136575 -0.004366591 -0.003261108 18 16 0.003559966 -0.000437839 -0.006394186 19 8 0.000648938 0.000677030 0.000094994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136575 RMS 0.002370293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703764 RMS 0.001377031 Search for a local minimum. Step number 8 out of a maximum of 99 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 4 5 6 7 8 DE= -1.39D-04 DEPred=-2.04D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1672D-01 Trust test= 6.83D-01 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00760 0.00910 0.00972 0.01257 0.01412 Eigenvalues --- 0.01508 0.01867 0.02133 0.02882 0.02938 Eigenvalues --- 0.02943 0.02965 0.02992 0.03174 0.04146 Eigenvalues --- 0.07893 0.11950 0.14836 0.15474 0.15795 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.19022 Eigenvalues --- 0.19836 0.21136 0.23373 0.24690 0.25185 Eigenvalues --- 0.25283 0.29258 0.30216 0.31898 0.32736 Eigenvalues --- 0.33127 0.34308 0.35514 0.35748 0.35866 Eigenvalues --- 0.35907 0.35979 0.36008 0.39735 0.49407 Eigenvalues --- 0.58349 0.58757 0.71211 0.904441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.07416922D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76550 0.23450 Iteration 1 RMS(Cart)= 0.02265718 RMS(Int)= 0.00041086 Iteration 2 RMS(Cart)= 0.00042304 RMS(Int)= 0.00002215 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002215 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81059 -0.00067 0.00025 -0.00114 -0.00091 2.80968 R2 2.53611 -0.00018 -0.00006 -0.00024 -0.00030 2.53581 R3 2.79526 -0.00063 -0.00136 0.00169 0.00034 2.79560 R4 2.53470 -0.00054 -0.00014 -0.00041 -0.00055 2.53415 R5 2.80378 -0.00057 -0.00209 0.00329 0.00118 2.80496 R6 2.04205 -0.00007 -0.00010 0.00018 0.00008 2.04213 R7 2.04273 -0.00004 0.00013 -0.00054 -0.00042 2.04231 R8 2.70611 -0.00100 0.00008 0.00006 0.00013 2.70624 R9 2.05080 -0.00005 0.00011 -0.00059 -0.00047 2.05033 R10 2.59426 -0.00217 -0.00147 -0.00229 -0.00377 2.59049 R11 2.06029 -0.00016 0.00028 -0.00119 -0.00091 2.05938 R12 2.59044 -0.00099 -0.00123 0.00098 -0.00025 2.59019 R13 2.04162 -0.00008 -0.00001 -0.00011 -0.00013 2.04149 R14 2.04113 -0.00002 -0.00009 0.00021 0.00013 2.04126 R15 2.06357 -0.00051 -0.00027 -0.00075 -0.00101 2.06255 R16 3.87992 0.00970 0.00000 0.00000 0.00000 3.87992 R17 2.06372 -0.00040 -0.00035 0.00024 -0.00011 2.06361 R18 4.53534 0.00745 0.00000 0.00000 0.00000 4.53534 R19 2.73622 -0.00026 -0.00241 0.00370 0.00129 2.73751 R20 2.68847 -0.00064 0.00092 -0.00397 -0.00305 2.68543 A1 2.15192 0.00013 0.00006 -0.00004 0.00003 2.15194 A2 2.01927 -0.00036 0.00001 0.00038 0.00039 2.01966 A3 2.11179 0.00023 -0.00011 -0.00030 -0.00041 2.11138 A4 2.15891 0.00004 0.00070 -0.00223 -0.00153 2.15738 A5 2.01945 0.00014 0.00001 0.00162 0.00160 2.02105 A6 2.10478 -0.00019 -0.00072 0.00054 -0.00018 2.10461 A7 2.15345 0.00001 -0.00005 0.00015 0.00010 2.15355 A8 2.15634 -0.00001 -0.00014 0.00035 0.00021 2.15654 A9 1.97340 0.00000 0.00018 -0.00050 -0.00031 1.97309 A10 2.08036 0.00016 0.00037 -0.00242 -0.00203 2.07833 A11 2.07006 0.00000 -0.00041 0.00178 0.00137 2.07143 A12 2.12338 -0.00020 -0.00070 0.00021 -0.00048 2.12290 A13 2.06691 -0.00005 0.00031 -0.00122 -0.00095 2.06596 A14 2.09247 0.00036 0.00041 0.00104 0.00143 2.09390 A15 2.11608 -0.00027 -0.00078 0.00183 0.00102 2.11710 A16 2.15316 0.00000 -0.00023 0.00066 0.00043 2.15359 A17 2.15764 0.00002 0.00011 -0.00030 -0.00018 2.15745 A18 1.97234 -0.00002 0.00012 -0.00036 -0.00024 1.97211 A19 2.11128 0.00009 0.00086 -0.00170 -0.00083 2.11045 A20 2.03848 -0.00012 -0.00002 -0.00065 -0.00068 2.03780 A21 1.57490 0.00084 0.00231 -0.00674 -0.00447 1.57043 A22 2.11929 0.00001 -0.00035 0.00091 0.00057 2.11986 A23 1.64155 -0.00132 -0.00079 -0.00416 -0.00498 1.63657 A24 1.65135 0.00063 -0.00435 0.01904 0.01475 1.66609 A25 2.10912 -0.00017 0.00082 -0.00166 -0.00083 2.10829 A26 2.02520 0.00028 0.00033 0.00186 0.00217 2.02737 A27 2.11073 -0.00005 0.00020 0.00207 0.00226 2.11299 A28 2.06919 0.00105 -0.00432 0.01704 0.01257 2.08176 A29 2.30437 0.00090 -0.00250 0.01283 0.01032 2.31469 D1 0.01588 -0.00017 -0.00175 0.00112 -0.00064 0.01523 D2 -3.13616 -0.00033 -0.00274 -0.00603 -0.00877 3.13826 D3 -3.10429 -0.00028 -0.00007 -0.00084 -0.00094 -3.10523 D4 0.02686 -0.00043 -0.00107 -0.00799 -0.00907 0.01779 D5 3.13827 -0.00007 0.00086 -0.00141 -0.00055 3.13771 D6 0.00731 -0.00009 0.00053 -0.00164 -0.00112 0.00619 D7 -0.02585 0.00003 -0.00090 0.00067 -0.00023 -0.02608 D8 3.12638 0.00001 -0.00123 0.00043 -0.00080 3.12558 D9 0.37981 0.00001 -0.00282 0.00275 -0.00006 0.37976 D10 -3.05230 0.00023 0.00248 0.01157 0.01405 -3.03824 D11 -2.74089 -0.00009 -0.00119 0.00083 -0.00036 -2.74124 D12 0.11019 0.00013 0.00411 0.00965 0.01375 0.12394 D13 -3.13192 -0.00004 0.00154 -0.00895 -0.00739 -3.13931 D14 0.00997 -0.00012 0.00000 -0.00650 -0.00649 0.00347 D15 0.02061 0.00012 0.00258 -0.00147 0.00110 0.02171 D16 -3.12069 0.00004 0.00103 0.00098 0.00200 -3.11869 D17 -0.42448 0.00023 0.00180 0.00685 0.00866 -0.41582 D18 2.89448 0.00034 -0.00138 0.01574 0.01434 2.90882 D19 1.23133 -0.00079 0.00233 -0.00216 0.00011 1.23144 D20 2.70702 0.00008 0.00085 -0.00008 0.00079 2.70781 D21 -0.25721 0.00019 -0.00233 0.00882 0.00647 -0.25074 D22 -1.92036 -0.00094 0.00138 -0.00909 -0.00776 -1.92812 D23 0.01600 0.00010 -0.00026 0.01116 0.01090 0.02690 D24 -2.99400 -0.00014 0.00031 -0.00292 -0.00260 -2.99660 D25 3.01330 -0.00024 -0.00555 0.00796 0.00239 3.01569 D26 0.00330 -0.00048 -0.00499 -0.00612 -0.01111 -0.00781 D27 0.42114 0.00019 0.00113 0.00026 0.00139 0.42254 D28 -2.90607 0.00007 0.00451 -0.00922 -0.00470 -2.91077 D29 -1.19700 0.00000 -0.00118 0.01083 0.00971 -1.18729 D30 -2.86846 -0.00013 -0.00419 -0.00325 -0.00747 -2.87593 D31 0.08751 -0.00025 -0.00082 -0.01274 -0.01356 0.07395 D32 1.79658 -0.00032 -0.00650 0.00731 0.00084 1.79742 D33 -0.41102 0.00031 0.00600 0.00429 0.01028 -0.40074 D34 3.03534 0.00002 0.00041 -0.00489 -0.00448 3.03086 D35 2.86596 0.00004 0.00649 -0.00996 -0.00348 2.86248 D36 0.02913 -0.00024 0.00091 -0.01913 -0.01824 0.01090 D37 -1.00718 -0.00029 -0.00471 -0.02049 -0.02522 -1.03240 D38 1.10595 -0.00019 -0.00368 -0.02297 -0.02663 1.07932 D39 -3.04768 -0.00027 -0.00469 -0.02008 -0.02478 -3.07246 D40 1.88973 0.00121 0.01375 0.04812 0.06187 1.95160 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.176343 0.001800 NO RMS Displacement 0.022656 0.001200 NO Predicted change in Energy=-9.311225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905711 1.032323 0.145992 2 6 0 -2.442762 2.057374 -0.787538 3 6 0 -3.475406 1.839519 -1.614890 4 1 0 -3.861608 2.586594 -2.293511 5 6 0 -1.103278 3.796221 0.376779 6 6 0 -0.593984 2.805534 1.276787 7 1 0 -0.823885 4.834453 0.522434 8 1 0 0.041698 3.131431 2.099780 9 6 0 -2.396488 -0.213522 0.233639 10 1 0 -2.005223 -0.960544 0.908874 11 1 0 -3.216442 -0.576937 -0.368363 12 1 0 -4.007770 0.900703 -1.671616 13 6 0 -1.777154 3.383353 -0.743309 14 1 0 -1.997616 4.071377 -1.561413 15 6 0 -0.792741 1.475007 1.014240 16 1 0 -0.326447 0.703289 1.630288 17 8 0 -0.104842 2.572146 -1.615550 18 16 0 0.580353 1.480548 -0.954156 19 8 0 0.738326 0.106075 -1.278649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486819 0.000000 3 C 2.493233 1.341017 0.000000 4 H 3.491771 2.135686 1.080648 0.000000 5 C 2.887264 2.484641 3.663662 4.025175 0.000000 6 C 2.478630 2.870394 4.194946 4.844826 1.432081 7 H 3.970925 3.471160 4.535234 4.712767 1.084989 8 H 3.466403 3.957619 5.276157 5.902004 2.172936 9 C 1.341892 2.490364 2.965823 4.046445 4.215557 10 H 2.136214 3.489568 4.046131 5.126756 4.870672 11 H 2.138291 2.777387 2.731328 3.759038 4.913777 12 H 2.782027 2.137459 1.080743 1.802872 4.584324 13 C 2.516888 1.484322 2.455023 2.717150 1.370827 14 H 3.487052 2.203008 2.677296 2.492993 2.152241 15 C 1.479367 2.511598 3.773842 4.647019 2.427102 16 H 2.192139 3.486863 4.662418 5.607174 3.426511 17 O 2.952493 2.533075 3.449267 3.817478 2.542559 18 S 2.755312 3.082161 4.124877 4.769511 3.157268 19 O 3.143003 3.764051 4.568744 5.323750 4.443998 6 7 8 9 10 6 C 0.000000 7 H 2.176790 0.000000 8 H 1.089779 2.477406 0.000000 9 C 3.667680 5.295142 4.540478 0.000000 10 H 4.038601 5.926794 4.727833 1.080311 0.000000 11 H 4.585293 5.983392 5.518985 1.080186 1.801537 12 H 4.896468 5.515919 5.966387 2.732714 3.759436 13 C 2.411339 2.148608 3.384500 3.778295 4.653081 14 H 3.409974 2.510447 4.294955 4.662797 5.605587 15 C 1.370671 3.395397 2.149053 2.456109 2.722705 16 H 2.148481 4.305960 2.500365 2.660120 2.471249 17 O 2.942677 3.194687 3.760047 4.053528 4.739627 18 S 2.848116 3.924395 3.513130 3.625233 4.014351 19 O 3.948719 5.295466 4.588229 3.495171 3.667424 11 12 13 14 15 11 H 0.000000 12 H 2.123226 0.000000 13 C 4.230370 3.464240 0.000000 14 H 4.951336 3.755801 1.091456 0.000000 15 C 3.463580 4.228482 2.774857 3.850565 0.000000 16 H 3.739739 4.949109 3.862804 4.931914 1.092013 17 O 4.599375 4.246142 2.053166 2.415206 2.931334 18 S 4.357987 4.679941 3.036933 3.705008 2.400000 19 O 4.115254 4.828176 4.165907 4.825863 3.078227 16 17 18 19 16 H 0.000000 17 O 3.751959 0.000000 18 S 2.847063 1.448627 0.000000 19 O 3.154730 2.627916 1.421066 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 0.738559 0.839501 0.688654 2 6 0 1.445202 0.091434 -0.384511 3 6 0 2.373772 0.638286 -1.182657 4 1 0 2.883770 0.091712 -1.963015 5 6 0 0.555961 -2.037966 0.536547 6 6 0 -0.117561 -1.312557 1.571440 7 1 0 0.511207 -3.122031 0.537579 8 1 0 -0.635734 -1.876954 2.346404 9 6 0 0.954423 2.138716 0.945784 10 1 0 0.439362 2.684595 1.722829 11 1 0 1.653158 2.749602 0.393164 12 1 0 2.690226 1.669239 -1.111959 13 6 0 1.081058 -1.341068 -0.520701 14 1 0 1.411138 -1.847756 -1.429321 15 6 0 -0.218681 0.052321 1.496469 16 1 0 -0.814599 0.613753 2.219082 17 8 0 -0.759252 -0.802688 -1.254796 18 16 0 -1.635487 0.014251 -0.440336 19 8 0 -2.096641 1.352416 -0.567146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984027 1.0714325 0.9170251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1312157126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007484 -0.002047 0.006160 Ang= 1.14 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) = 0.727605911123E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074741 0.000223509 -0.000090895 2 6 0.000249638 0.000486107 0.000099043 3 6 -0.000096812 0.000371527 0.000083257 4 1 0.000130310 -0.000105671 -0.000075003 5 6 0.000179870 -0.000627787 0.000626472 6 6 -0.001069230 -0.000526949 -0.000295920 7 1 0.000084771 0.000266231 -0.000117659 8 1 0.000370195 -0.000200679 -0.000080528 9 6 0.000112183 -0.000037329 -0.000039724 10 1 -0.000053396 0.000058778 0.000003058 11 1 -0.000030889 0.000003517 0.000090966 12 1 -0.000010620 -0.000079976 -0.000058705 13 6 -0.008516970 0.003272459 0.003761965 14 1 -0.000129548 -0.000070634 0.000337868 15 6 -0.004118656 0.000484399 0.006192470 16 1 -0.000282814 0.000417979 -0.000024758 17 8 0.009397427 -0.005480280 -0.003264397 18 16 0.002871510 0.001418271 -0.007490101 19 8 -0.000161707 0.000126528 0.000342592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009397427 RMS 0.002489309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010021855 RMS 0.001358600 Search for a local minimum. Step number 9 out of a maximum of 99 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 4 5 6 7 8 9 DE= -5.64D-05 DEPred=-9.31D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 1.4270D+00 2.7644D-01 Trust test= 6.05D-01 RLast= 9.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00760 0.00907 0.01051 0.01290 0.01343 Eigenvalues --- 0.01580 0.02025 0.02169 0.02627 0.02939 Eigenvalues --- 0.02943 0.02985 0.02996 0.03084 0.04373 Eigenvalues --- 0.07268 0.11973 0.14964 0.15516 0.15811 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.18966 Eigenvalues --- 0.20976 0.21708 0.23497 0.24697 0.25182 Eigenvalues --- 0.25539 0.29297 0.30856 0.32509 0.33093 Eigenvalues --- 0.33161 0.34352 0.35624 0.35751 0.35872 Eigenvalues --- 0.35909 0.36004 0.36107 0.44453 0.49320 Eigenvalues --- 0.58348 0.58802 0.68188 0.900161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.71268904D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70793 0.24487 0.04720 Iteration 1 RMS(Cart)= 0.00695260 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80968 0.00017 0.00032 -0.00033 -0.00001 2.80967 R2 2.53581 -0.00003 0.00008 -0.00001 0.00006 2.53587 R3 2.79560 -0.00054 -0.00037 0.00005 -0.00032 2.79528 R4 2.53415 -0.00002 0.00013 -0.00012 0.00001 2.53416 R5 2.80496 -0.00092 -0.00077 -0.00037 -0.00114 2.80382 R6 2.04213 -0.00007 -0.00004 -0.00012 -0.00017 2.04196 R7 2.04231 0.00008 0.00015 -0.00006 0.00009 2.04240 R8 2.70624 -0.00051 -0.00002 0.00004 0.00002 2.70626 R9 2.05033 0.00026 0.00016 0.00055 0.00071 2.05104 R10 2.59049 0.00026 0.00081 0.00006 0.00087 2.59135 R11 2.05938 0.00010 0.00032 -0.00008 0.00024 2.05962 R12 2.59019 -0.00120 -0.00018 -0.00216 -0.00233 2.58786 R13 2.04149 -0.00006 0.00003 -0.00016 -0.00013 2.04136 R14 2.04126 -0.00003 -0.00005 0.00002 -0.00004 2.04122 R15 2.06255 -0.00027 0.00024 -0.00079 -0.00054 2.06201 R16 3.87992 0.01002 0.00000 0.00000 0.00000 3.87992 R17 2.06361 -0.00043 -0.00004 -0.00083 -0.00087 2.06274 R18 4.53534 0.00715 0.00000 0.00000 0.00000 4.53534 R19 2.73751 -0.00239 -0.00086 -0.00443 -0.00530 2.73221 R20 2.68543 -0.00022 0.00108 -0.00188 -0.00081 2.68462 A1 2.15194 0.00000 0.00000 -0.00028 -0.00028 2.15166 A2 2.01966 0.00020 -0.00011 0.00082 0.00070 2.02036 A3 2.11138 -0.00021 0.00010 -0.00062 -0.00053 2.11085 A4 2.15738 0.00038 0.00059 -0.00003 0.00056 2.15793 A5 2.02105 -0.00025 -0.00047 0.00010 -0.00037 2.02068 A6 2.10461 -0.00013 -0.00009 -0.00008 -0.00017 2.10444 A7 2.15355 -0.00001 -0.00004 -0.00002 -0.00007 2.15348 A8 2.15654 0.00002 -0.00009 0.00027 0.00018 2.15672 A9 1.97309 -0.00001 0.00013 -0.00024 -0.00011 1.97298 A10 2.07833 0.00006 0.00067 -0.00136 -0.00069 2.07764 A11 2.07143 0.00013 -0.00048 0.00075 0.00027 2.07170 A12 2.12290 -0.00018 0.00000 -0.00010 -0.00010 2.12280 A13 2.06596 0.00020 0.00034 -0.00059 -0.00025 2.06572 A14 2.09390 0.00005 -0.00034 0.00052 0.00018 2.09408 A15 2.11710 -0.00028 -0.00045 -0.00035 -0.00081 2.11629 A16 2.15359 -0.00003 -0.00017 0.00013 -0.00004 2.15355 A17 2.15745 0.00005 0.00008 0.00013 0.00021 2.15766 A18 1.97211 -0.00002 0.00009 -0.00024 -0.00014 1.97196 A19 2.11045 -0.00012 0.00042 -0.00003 0.00038 2.11083 A20 2.03780 0.00017 0.00019 -0.00065 -0.00045 2.03735 A21 1.57043 -0.00065 0.00177 -0.00505 -0.00327 1.56716 A22 2.11986 -0.00006 -0.00024 -0.00009 -0.00032 2.11954 A23 1.63657 0.00065 0.00130 -0.00065 0.00066 1.63723 A24 1.66609 0.00000 -0.00518 0.00986 0.00467 1.67076 A25 2.10829 0.00004 0.00041 0.00064 0.00105 2.10935 A26 2.02737 0.00012 -0.00057 0.00097 0.00041 2.02778 A27 2.11299 -0.00016 -0.00062 -0.00008 -0.00069 2.11230 A28 2.08176 -0.00070 -0.00454 0.00415 -0.00037 2.08140 A29 2.31469 0.00048 -0.00352 0.00840 0.00488 2.31957 D1 0.01523 0.00004 -0.00016 -0.00179 -0.00195 0.01328 D2 3.13826 0.00006 0.00201 -0.00244 -0.00043 3.13782 D3 -3.10523 0.00027 0.00026 0.00304 0.00331 -3.10193 D4 0.01779 0.00028 0.00243 0.00239 0.00483 0.02261 D5 3.13771 0.00016 0.00033 0.00331 0.00365 3.14136 D6 0.00619 0.00004 0.00043 0.00039 0.00083 0.00701 D7 -0.02608 -0.00007 -0.00011 -0.00175 -0.00186 -0.02794 D8 3.12558 -0.00019 -0.00002 -0.00467 -0.00468 3.12090 D9 0.37976 -0.00019 -0.00055 -0.00565 -0.00621 0.37355 D10 -3.03824 -0.00021 -0.00361 0.00030 -0.00331 -3.04155 D11 -2.74124 0.00003 -0.00014 -0.00095 -0.00109 -2.74233 D12 0.12394 0.00001 -0.00319 0.00500 0.00182 0.12576 D13 -3.13931 0.00015 0.00247 0.00139 0.00386 -3.13545 D14 0.00347 -0.00004 0.00190 -0.00273 -0.00084 0.00263 D15 0.02171 0.00014 0.00020 0.00208 0.00228 0.02398 D16 -3.11869 -0.00006 -0.00038 -0.00205 -0.00243 -3.12112 D17 -0.41582 0.00001 -0.00217 0.00224 0.00008 -0.41574 D18 2.90882 0.00006 -0.00447 0.00692 0.00246 2.91128 D19 1.23144 0.00038 0.00044 -0.00154 -0.00110 1.23035 D20 2.70781 0.00003 -0.00006 0.00161 0.00155 2.70936 D21 -0.25074 0.00008 -0.00236 0.00629 0.00393 -0.24681 D22 -1.92812 0.00040 0.00255 -0.00218 0.00038 -1.92774 D23 0.02690 -0.00006 -0.00324 0.00116 -0.00207 0.02482 D24 -2.99660 0.00022 0.00082 0.00516 0.00598 -2.99062 D25 3.01569 -0.00007 -0.00182 -0.00395 -0.00577 3.00992 D26 -0.00781 0.00021 0.00224 0.00004 0.00228 -0.00553 D27 0.42254 -0.00014 -0.00018 -0.00344 -0.00361 0.41892 D28 -2.91077 -0.00017 0.00228 -0.00840 -0.00612 -2.91688 D29 -1.18729 0.00023 -0.00307 0.00285 -0.00023 -1.18752 D30 -2.87593 -0.00012 0.00134 -0.00880 -0.00746 -2.88339 D31 0.07395 -0.00014 0.00380 -0.01376 -0.00996 0.06399 D32 1.79742 0.00026 -0.00155 -0.00251 -0.00407 1.79335 D33 -0.40074 0.00001 -0.00179 0.00465 0.00286 -0.39788 D34 3.03086 -0.00002 0.00139 -0.00177 -0.00038 3.03048 D35 2.86248 0.00026 0.00232 0.00878 0.01110 2.87358 D36 0.01090 0.00024 0.00551 0.00236 0.00787 0.01876 D37 -1.03240 0.00025 0.00642 -0.00012 0.00631 -1.02609 D38 1.07932 0.00010 0.00704 -0.00056 0.00647 1.08579 D39 -3.07246 0.00014 0.00630 0.00060 0.00690 -3.06556 D40 1.95160 -0.00056 -0.01530 -0.00066 -0.01597 1.93563 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.046027 0.001800 NO RMS Displacement 0.006947 0.001200 NO Predicted change in Energy=-2.601269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901202 1.032919 0.144137 2 6 0 -2.441021 2.058080 -0.787663 3 6 0 -3.472645 1.839344 -1.616063 4 1 0 -3.858165 2.585801 -2.295611 5 6 0 -1.103898 3.797563 0.378697 6 6 0 -0.595702 2.807097 1.279589 7 1 0 -0.820377 4.835362 0.522228 8 1 0 0.044528 3.132719 2.099327 9 6 0 -2.389899 -0.213865 0.230541 10 1 0 -1.998928 -0.960098 0.906709 11 1 0 -3.209292 -0.578208 -0.371631 12 1 0 -4.002152 0.899050 -1.675842 13 6 0 -1.778078 3.384662 -0.741756 14 1 0 -2.002348 4.073922 -1.557397 15 6 0 -0.792890 1.477612 1.017018 16 1 0 -0.326814 0.707121 1.633954 17 8 0 -0.106966 2.571398 -1.614380 18 16 0 0.570898 1.476011 -0.957844 19 8 0 0.713970 0.098454 -1.274199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486812 0.000000 3 C 2.493603 1.341021 0.000000 4 H 3.491922 2.135578 1.080560 0.000000 5 C 2.886861 2.484773 3.663966 4.025702 0.000000 6 C 2.478163 2.870498 4.195014 4.845068 1.432093 7 H 3.971109 3.472117 4.536842 4.714753 1.085363 8 H 3.466669 3.958222 5.277068 5.903017 2.172894 9 C 1.341924 2.490198 2.966134 4.046650 4.215128 10 H 2.136160 3.489375 4.046367 5.126891 4.869826 11 H 2.138421 2.777289 2.731762 3.759480 4.913557 12 H 2.782847 2.137602 1.080789 1.802769 4.585017 13 C 2.516080 1.483718 2.454378 2.716505 1.371285 14 H 3.486137 2.201941 2.675547 2.490686 2.152220 15 C 1.479199 2.512002 3.774262 4.647312 2.426181 16 H 2.191894 3.487004 4.662702 5.607260 3.424961 17 O 2.945944 2.528789 3.444373 3.812581 2.543563 18 S 2.742621 3.072364 4.112845 4.757925 3.159254 19 O 3.118337 3.745773 4.547011 5.304205 4.440733 6 7 8 9 10 6 C 0.000000 7 H 2.176679 0.000000 8 H 1.089906 2.476752 0.000000 9 C 3.666859 5.295581 4.540751 0.000000 10 H 4.037306 5.926564 4.727494 1.080243 0.000000 11 H 4.584503 5.984366 5.519416 1.080167 1.801380 12 H 4.896848 5.518130 5.967981 2.733539 3.760173 13 C 2.411935 2.149274 3.384838 3.777444 4.652219 14 H 3.410570 2.510317 4.295021 4.661763 5.604746 15 C 1.369437 3.394121 2.147566 2.455622 2.721971 16 H 2.146573 4.303709 2.497597 2.659719 2.470723 17 O 2.944397 3.193679 3.758943 4.046382 4.733590 18 S 2.852867 3.925748 3.516823 3.610299 4.001898 19 O 3.946368 5.293361 4.586458 3.463493 3.638228 11 12 13 14 15 11 H 0.000000 12 H 2.124120 0.000000 13 C 4.229621 3.463710 0.000000 14 H 4.950259 3.754072 1.091168 0.000000 15 C 3.463198 4.229137 2.775018 3.851134 0.000000 16 H 3.739401 4.949717 3.862563 4.932290 1.091555 17 O 4.592262 4.239458 2.053166 2.419359 2.931061 18 S 4.342038 4.664889 3.034358 3.705428 2.400000 19 O 4.082215 4.800425 4.158480 4.823166 3.069589 16 17 18 19 16 H 0.000000 17 O 3.751738 0.000000 18 S 2.848595 1.445825 0.000000 19 O 3.148184 2.627757 1.420639 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 0.719292 0.841335 0.693685 2 6 0 1.441020 0.107842 -0.379492 3 6 0 2.364456 0.670738 -1.172432 4 1 0 2.882590 0.135078 -1.954874 5 6 0 0.576472 -2.037277 0.528867 6 6 0 -0.107807 -1.325639 1.566280 7 1 0 0.540315 -3.122015 0.521815 8 1 0 -0.626438 -1.900674 2.333255 9 6 0 0.916680 2.142173 0.957539 10 1 0 0.393163 2.676842 1.736630 11 1 0 1.609205 2.765067 0.410573 12 1 0 2.665256 1.706142 -1.097843 13 6 0 1.097051 -1.328287 -0.523156 14 1 0 1.440148 -1.826712 -1.431178 15 6 0 -0.226075 0.036985 1.498253 16 1 0 -0.830424 0.586119 2.222620 17 8 0 -0.746376 -0.805292 -1.260546 18 16 0 -1.628763 0.002784 -0.448872 19 8 0 -2.091142 1.341341 -0.561493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964922 1.0773417 0.9207735 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3447450845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002959 0.001906 -0.005153 Ang= -0.72 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) = 0.725056635684E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172394 0.000133112 0.000421129 2 6 0.000084987 0.000201500 0.000059841 3 6 0.000057335 0.000141749 -0.000112958 4 1 0.000014448 -0.000029921 0.000009587 5 6 0.000026058 -0.000520559 -0.000136344 6 6 -0.000218223 0.000397221 -0.000437792 7 1 -0.000164347 0.000122598 -0.000079002 8 1 0.000077195 -0.000097120 0.000128351 9 6 -0.000080526 -0.000002912 0.000055816 10 1 0.000035417 -0.000005918 -0.000031028 11 1 0.000041796 -0.000024995 -0.000020298 12 1 -0.000047702 -0.000027177 0.000022678 13 6 -0.008341951 0.003957445 0.004671938 14 1 0.000044153 -0.000003166 0.000169972 15 6 -0.004295095 -0.000387584 0.005947921 16 1 -0.000184258 0.000124168 0.000084776 17 8 0.008593820 -0.003997722 -0.004409003 18 16 0.004102959 0.000145731 -0.006400320 19 8 0.000081539 -0.000126448 0.000054737 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593820 RMS 0.002403794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010322177 RMS 0.001367555 Search for a local minimum. Step number 10 out of a maximum of 99 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 4 5 6 7 8 9 10 DE= -2.55D-05 DEPred=-2.60D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.4270D+00 1.0225D-01 Trust test= 9.80D-01 RLast= 3.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00756 0.00881 0.01058 0.01295 0.01458 Eigenvalues --- 0.01685 0.02034 0.02170 0.02546 0.02933 Eigenvalues --- 0.02943 0.02955 0.03005 0.03173 0.04464 Eigenvalues --- 0.07753 0.11948 0.14937 0.15586 0.15798 Eigenvalues --- 0.15996 0.15998 0.16001 0.16004 0.18130 Eigenvalues --- 0.20530 0.21649 0.23310 0.24787 0.25154 Eigenvalues --- 0.25622 0.29312 0.30701 0.32627 0.33065 Eigenvalues --- 0.33710 0.35358 0.35621 0.35748 0.35870 Eigenvalues --- 0.35909 0.36003 0.36291 0.43689 0.49938 Eigenvalues --- 0.58332 0.58743 0.70229 0.902581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.67135727D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89660 0.04430 0.02979 0.02931 Iteration 1 RMS(Cart)= 0.00266225 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80967 0.00010 0.00009 0.00024 0.00033 2.81000 R2 2.53587 0.00003 0.00000 0.00009 0.00010 2.53597 R3 2.79528 -0.00038 -0.00016 -0.00054 -0.00069 2.79459 R4 2.53416 0.00002 0.00001 0.00006 0.00007 2.53423 R5 2.80382 -0.00024 -0.00021 -0.00024 -0.00046 2.80336 R6 2.04196 -0.00003 0.00000 -0.00011 -0.00011 2.04186 R7 2.04240 0.00005 0.00003 0.00010 0.00013 2.04253 R8 2.70626 -0.00032 0.00000 -0.00050 -0.00050 2.70577 R9 2.05104 0.00006 -0.00003 0.00038 0.00035 2.05139 R10 2.59135 -0.00054 -0.00005 -0.00034 -0.00039 2.59096 R11 2.05962 0.00011 0.00006 0.00031 0.00038 2.06000 R12 2.58786 0.00007 0.00010 0.00043 0.00053 2.58840 R13 2.04136 0.00000 0.00002 -0.00004 -0.00002 2.04134 R14 2.04122 -0.00001 -0.00001 -0.00002 -0.00003 2.04119 R15 2.06201 -0.00014 0.00008 -0.00040 -0.00032 2.06169 R16 3.87992 0.01032 0.00000 0.00000 0.00000 3.87992 R17 2.06274 -0.00012 0.00005 -0.00042 -0.00037 2.06237 R18 4.53534 0.00766 0.00000 0.00000 0.00000 4.53534 R19 2.73221 -0.00012 0.00017 -0.00102 -0.00085 2.73136 R20 2.68462 0.00012 0.00038 -0.00036 0.00002 2.68464 A1 2.15166 0.00007 0.00004 0.00011 0.00014 2.15180 A2 2.02036 -0.00008 -0.00009 0.00004 -0.00005 2.02031 A3 2.11085 0.00000 0.00007 -0.00011 -0.00005 2.11081 A4 2.15793 0.00012 0.00012 0.00030 0.00043 2.15836 A5 2.02068 0.00003 -0.00006 0.00014 0.00008 2.02077 A6 2.10444 -0.00015 -0.00006 -0.00045 -0.00051 2.10393 A7 2.15348 0.00001 -0.00001 0.00003 0.00003 2.15351 A8 2.15672 0.00000 -0.00005 0.00008 0.00003 2.15675 A9 1.97298 -0.00001 0.00005 -0.00011 -0.00006 1.97292 A10 2.07764 0.00016 0.00024 0.00078 0.00102 2.07866 A11 2.07170 0.00004 -0.00016 0.00006 -0.00010 2.07160 A12 2.12280 -0.00020 -0.00005 -0.00066 -0.00071 2.12209 A13 2.06572 0.00011 0.00012 0.00063 0.00075 2.06647 A14 2.09408 0.00007 -0.00005 0.00025 0.00020 2.09428 A15 2.11629 -0.00017 -0.00007 -0.00071 -0.00079 2.11550 A16 2.15355 -0.00002 -0.00005 -0.00008 -0.00013 2.15341 A17 2.15766 0.00003 0.00000 0.00018 0.00018 2.15784 A18 1.97196 0.00000 0.00004 -0.00010 -0.00006 1.97190 A19 2.11083 0.00002 0.00012 0.00015 0.00026 2.11110 A20 2.03735 0.00005 0.00008 0.00008 0.00016 2.03752 A21 1.56716 0.00014 0.00089 -0.00025 0.00064 1.56780 A22 2.11954 -0.00008 -0.00004 -0.00064 -0.00068 2.11886 A23 1.63723 -0.00007 0.00013 -0.00043 -0.00030 1.63693 A24 1.67076 -0.00001 -0.00190 0.00296 0.00106 1.67182 A25 2.10935 -0.00009 0.00004 -0.00063 -0.00060 2.10875 A26 2.02778 0.00006 -0.00013 -0.00049 -0.00063 2.02714 A27 2.11230 0.00000 -0.00004 -0.00117 -0.00122 2.11107 A28 2.08140 -0.00031 -0.00125 -0.00012 -0.00136 2.08003 A29 2.31957 0.00029 -0.00143 0.00320 0.00178 2.32135 D1 0.01328 -0.00002 0.00002 -0.00208 -0.00206 0.01122 D2 3.13782 -0.00005 0.00022 -0.00263 -0.00241 3.13541 D3 -3.10193 -0.00006 -0.00030 -0.00358 -0.00388 -3.10580 D4 0.02261 -0.00009 -0.00010 -0.00413 -0.00423 0.01839 D5 3.14136 -0.00006 -0.00024 -0.00181 -0.00204 3.13931 D6 0.00701 0.00002 0.00005 -0.00006 -0.00001 0.00700 D7 -0.02794 -0.00002 0.00009 -0.00023 -0.00014 -0.02808 D8 3.12090 0.00006 0.00038 0.00152 0.00190 3.12280 D9 0.37355 0.00003 0.00029 0.00302 0.00332 0.37686 D10 -3.04155 -0.00010 -0.00018 -0.00624 -0.00642 -3.04797 D11 -2.74233 -0.00001 -0.00002 0.00156 0.00154 -2.74079 D12 0.12576 -0.00013 -0.00049 -0.00770 -0.00819 0.11757 D13 -3.13545 0.00000 0.00023 0.00043 0.00066 -3.13479 D14 0.00263 0.00002 0.00047 0.00007 0.00054 0.00317 D15 0.02398 0.00002 0.00002 0.00100 0.00102 0.02500 D16 -3.12112 0.00005 0.00026 0.00063 0.00090 -3.12023 D17 -0.41574 0.00001 -0.00029 0.00290 0.00260 -0.41314 D18 2.91128 0.00008 -0.00127 0.00545 0.00417 2.91545 D19 1.23035 0.00001 0.00040 0.00225 0.00265 1.23300 D20 2.70936 -0.00001 -0.00010 0.00237 0.00227 2.71163 D21 -0.24681 0.00005 -0.00108 0.00493 0.00385 -0.24296 D22 -1.92774 -0.00001 0.00059 0.00173 0.00232 -1.92541 D23 0.02482 -0.00002 -0.00046 -0.00070 -0.00116 0.02367 D24 -2.99062 -0.00007 -0.00043 -0.00208 -0.00251 -2.99313 D25 3.00992 0.00000 -0.00024 0.00048 0.00025 3.01017 D26 -0.00553 -0.00005 -0.00020 -0.00090 -0.00110 -0.00663 D27 0.41892 0.00004 0.00043 -0.00031 0.00012 0.41905 D28 -2.91688 -0.00001 0.00147 -0.00290 -0.00143 -2.91831 D29 -1.18752 -0.00009 -0.00070 0.00023 -0.00047 -1.18799 D30 -2.88339 0.00010 0.00069 0.00104 0.00173 -2.88166 D31 0.06399 0.00004 0.00173 -0.00155 0.00018 0.06416 D32 1.79335 -0.00003 -0.00044 0.00158 0.00114 1.79449 D33 -0.39788 -0.00001 -0.00015 -0.00049 -0.00064 -0.39852 D34 3.03048 0.00011 0.00036 0.00912 0.00947 3.03995 D35 2.87358 -0.00008 -0.00013 -0.00201 -0.00214 2.87144 D36 0.01876 0.00004 0.00038 0.00759 0.00796 0.02673 D37 -1.02609 0.00002 0.00025 0.00205 0.00231 -1.02378 D38 1.08579 0.00005 0.00044 0.00217 0.00261 1.08840 D39 -3.06556 -0.00005 0.00017 0.00186 0.00202 -3.06354 D40 1.93563 0.00003 -0.00029 0.00134 0.00106 1.93669 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008198 0.001800 NO RMS Displacement 0.002662 0.001200 NO Predicted change in Energy=-4.171655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901532 1.032755 0.145394 2 6 0 -2.440317 2.057562 -0.787671 3 6 0 -3.470668 1.838795 -1.617704 4 1 0 -3.854696 2.584961 -2.298327 5 6 0 -1.103612 3.796876 0.378980 6 6 0 -0.594041 2.806262 1.278512 7 1 0 -0.822374 4.835417 0.523052 8 1 0 0.046600 3.131027 2.098533 9 6 0 -2.391425 -0.213510 0.233306 10 1 0 -1.999874 -0.959752 0.909109 11 1 0 -3.211149 -0.577969 -0.368313 12 1 0 -4.000490 0.898625 -1.677919 13 6 0 -1.778260 3.384290 -0.741054 14 1 0 -2.004523 4.074698 -1.554945 15 6 0 -0.791465 1.476531 1.015887 16 1 0 -0.330901 0.707058 1.637868 17 8 0 -0.106677 2.573999 -1.615542 18 16 0 0.569655 1.477179 -0.960815 19 8 0 0.714767 0.100139 -1.278537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486986 0.000000 3 C 2.494074 1.341058 0.000000 4 H 3.492272 2.135579 1.080504 0.000000 5 C 2.886452 2.484567 3.663849 4.025565 0.000000 6 C 2.477663 2.870261 4.195121 4.845061 1.431830 7 H 3.970825 3.471630 4.536082 4.713778 1.085550 8 H 3.465937 3.958189 5.277448 5.903446 2.173293 9 C 1.341976 2.490492 2.966978 4.047440 4.214604 10 H 2.136121 3.489589 4.047206 5.127669 4.869274 11 H 2.138557 2.777781 2.732961 3.760749 4.913190 12 H 2.783539 2.137713 1.080859 1.802746 4.585041 13 C 2.516089 1.483476 2.453837 2.715808 1.371078 14 H 3.486427 2.201696 2.674469 2.488990 2.151486 15 C 1.478832 2.511798 3.774277 4.647151 2.426333 16 H 2.190991 3.486651 4.662372 5.606896 3.424742 17 O 2.949209 2.529418 3.443395 3.809719 2.543113 18 S 2.743716 3.070302 4.109316 4.752999 3.158460 19 O 3.121278 3.745265 4.544868 5.300406 4.440691 6 7 8 9 10 6 C 0.000000 7 H 2.177229 0.000000 8 H 1.090105 2.478346 0.000000 9 C 3.666343 5.295049 4.539710 0.000000 10 H 4.036791 5.926173 4.726231 1.080230 0.000000 11 H 4.584137 5.983773 5.518598 1.080150 1.801320 12 H 4.897291 5.517520 5.968597 2.734724 3.761481 13 C 2.411460 2.148826 3.384894 3.777502 4.652188 14 H 3.409819 2.508833 4.294824 4.662216 5.605110 15 C 1.369720 3.394991 2.147518 2.455309 2.721603 16 H 2.145935 4.304383 2.496066 2.658195 2.468768 17 O 2.943979 3.193716 3.758740 4.050743 4.737663 18 S 2.852233 3.926496 3.516875 3.612804 4.004713 19 O 3.946464 5.294468 4.586648 3.468786 3.643959 11 12 13 14 15 11 H 0.000000 12 H 2.125666 0.000000 13 C 4.229848 3.463316 0.000000 14 H 4.950894 3.753192 1.090997 0.000000 15 C 3.462926 4.229469 2.774915 3.851124 0.000000 16 H 3.737899 4.949447 3.862860 4.933159 1.091361 17 O 4.596546 4.239405 2.053166 2.420245 2.932199 18 S 4.343867 4.662102 3.032832 3.704927 2.400000 19 O 4.086705 4.799035 4.158091 4.823698 3.070436 16 17 18 19 16 H 0.000000 17 O 3.757715 0.000000 18 S 2.856088 1.445374 0.000000 19 O 3.157086 2.628370 1.420650 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 0.723209 0.840500 0.693542 2 6 0 1.439745 0.104478 -0.381621 3 6 0 2.361591 0.664299 -1.178639 4 1 0 2.875206 0.126700 -1.962652 5 6 0 0.572206 -2.037409 0.530939 6 6 0 -0.109574 -1.323063 1.567772 7 1 0 0.535776 -3.122334 0.525430 8 1 0 -0.628592 -1.895385 2.336796 9 6 0 0.925688 2.140665 0.957125 10 1 0 0.404538 2.677302 1.736432 11 1 0 1.618916 2.761433 0.408668 12 1 0 2.665410 1.699043 -1.106138 13 6 0 1.092867 -1.330978 -0.522493 14 1 0 1.435103 -1.832023 -1.429192 15 6 0 -0.224458 0.040079 1.498648 16 1 0 -0.820141 0.590965 2.228547 17 8 0 -0.750674 -0.806873 -1.258807 18 16 0 -1.628271 0.006140 -0.447671 19 8 0 -2.089515 1.344952 -0.562041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957453 1.0771941 0.9211721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3320979309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000585 -0.000711 0.001187 Ang= 0.17 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) = 0.724801108868E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113891 0.000012417 -0.000043176 2 6 -0.000013896 0.000024725 0.000110059 3 6 0.000065212 0.000017107 -0.000059171 4 1 -0.000002038 -0.000004482 -0.000002030 5 6 0.000181988 -0.000277166 0.000038731 6 6 -0.000116617 0.000211210 -0.000269096 7 1 -0.000094323 0.000017435 -0.000044437 8 1 0.000031778 -0.000066361 0.000022532 9 6 -0.000011653 0.000016296 -0.000067485 10 1 -0.000001805 0.000002082 0.000009947 11 1 -0.000001044 0.000011263 0.000026257 12 1 -0.000017226 -0.000007139 0.000022084 13 6 -0.008426392 0.004003309 0.004519432 14 1 0.000036320 0.000032183 0.000035124 15 6 -0.004654406 0.000074597 0.006475974 16 1 0.000192225 -0.000002077 -0.000149328 17 8 0.008333552 -0.003822804 -0.004529296 18 16 0.004377705 -0.000230137 -0.006149931 19 8 0.000006729 -0.000012458 0.000053809 ------------------------------------------------------------------- Cartesian Forces: Max 0.008426392 RMS 0.002417213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010338086 RMS 0.001359552 Search for a local minimum. Step number 11 out of a maximum of 99 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 4 5 6 7 8 9 10 11 DE= -2.56D-06 DEPred=-4.17D-06 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.4270D+00 6.2786D-02 Trust test= 6.13D-01 RLast= 2.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00701 0.01006 0.01210 0.01456 0.01552 Eigenvalues --- 0.01782 0.02149 0.02228 0.02538 0.02909 Eigenvalues --- 0.02944 0.02957 0.03014 0.03316 0.04469 Eigenvalues --- 0.07722 0.11549 0.14193 0.15472 0.15777 Eigenvalues --- 0.15973 0.15999 0.16001 0.16005 0.16466 Eigenvalues --- 0.20218 0.21639 0.23191 0.24801 0.25005 Eigenvalues --- 0.25562 0.29288 0.30396 0.32553 0.33010 Eigenvalues --- 0.33599 0.34825 0.35598 0.35751 0.35871 Eigenvalues --- 0.35913 0.36003 0.36256 0.45494 0.49654 Eigenvalues --- 0.58257 0.58614 0.66865 0.902491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.10838353D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71367 0.32208 -0.03740 -0.01433 0.01598 Iteration 1 RMS(Cart)= 0.00145317 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81000 -0.00009 -0.00008 0.00006 -0.00001 2.80998 R2 2.53597 -0.00002 -0.00003 0.00004 0.00001 2.53597 R3 2.79459 -0.00008 0.00009 -0.00060 -0.00050 2.79408 R4 2.53423 -0.00001 -0.00003 0.00004 0.00001 2.53425 R5 2.80336 -0.00009 -0.00005 -0.00041 -0.00046 2.80290 R6 2.04186 0.00000 0.00002 -0.00006 -0.00004 2.04181 R7 2.04253 0.00001 -0.00003 0.00010 0.00008 2.04261 R8 2.70577 -0.00028 0.00015 -0.00074 -0.00060 2.70517 R9 2.05139 -0.00001 -0.00007 0.00018 0.00011 2.05150 R10 2.59096 -0.00017 0.00005 -0.00062 -0.00057 2.59039 R11 2.06000 0.00002 -0.00008 0.00025 0.00017 2.06017 R12 2.58840 -0.00006 -0.00032 0.00026 -0.00006 2.58834 R13 2.04134 0.00000 0.00000 -0.00001 -0.00001 2.04133 R14 2.04119 -0.00002 0.00000 -0.00005 -0.00005 2.04114 R15 2.06169 -0.00001 0.00006 -0.00025 -0.00020 2.06149 R16 3.87992 0.01034 0.00000 0.00000 0.00000 3.87992 R17 2.06237 0.00000 0.00005 -0.00024 -0.00019 2.06218 R18 4.53534 0.00757 0.00000 0.00000 0.00000 4.53534 R19 2.73136 0.00029 -0.00011 0.00015 0.00004 2.73140 R20 2.68464 0.00000 0.00003 -0.00004 0.00000 2.68464 A1 2.15180 -0.00002 -0.00005 0.00004 0.00000 2.15180 A2 2.02031 -0.00005 0.00004 -0.00016 -0.00012 2.02019 A3 2.11081 0.00007 -0.00001 0.00015 0.00014 2.11094 A4 2.15836 0.00003 -0.00005 0.00032 0.00027 2.15863 A5 2.02077 -0.00003 -0.00004 0.00001 -0.00003 2.02074 A6 2.10393 0.00000 0.00009 -0.00031 -0.00022 2.10371 A7 2.15351 0.00001 -0.00001 0.00009 0.00007 2.15358 A8 2.15675 -0.00001 -0.00001 -0.00004 -0.00005 2.15670 A9 1.97292 0.00000 0.00003 -0.00005 -0.00002 1.97290 A10 2.07866 0.00008 -0.00029 0.00112 0.00083 2.07949 A11 2.07160 0.00001 0.00001 0.00006 0.00007 2.07167 A12 2.12209 -0.00009 0.00015 -0.00089 -0.00074 2.12135 A13 2.06647 0.00007 -0.00020 0.00084 0.00064 2.06710 A14 2.09428 0.00000 -0.00002 0.00000 -0.00003 2.09425 A15 2.11550 -0.00007 0.00014 -0.00080 -0.00066 2.11484 A16 2.15341 -0.00001 0.00002 -0.00010 -0.00007 2.15334 A17 2.15784 0.00000 -0.00004 0.00013 0.00010 2.15794 A18 1.97190 0.00000 0.00002 -0.00004 -0.00002 1.97188 A19 2.11110 0.00005 0.00000 0.00023 0.00023 2.11132 A20 2.03752 0.00002 -0.00006 0.00036 0.00029 2.03781 A21 1.56780 -0.00001 -0.00014 0.00023 0.00009 1.56790 A22 2.11886 -0.00006 0.00016 -0.00082 -0.00066 2.11819 A23 1.63693 -0.00004 0.00006 -0.00002 0.00005 1.63698 A24 1.67182 0.00004 -0.00046 0.00109 0.00063 1.67245 A25 2.10875 0.00003 0.00027 -0.00001 0.00026 2.10901 A26 2.02714 0.00003 0.00022 0.00066 0.00088 2.02802 A27 2.11107 -0.00002 0.00034 0.00005 0.00039 2.11146 A28 2.08003 -0.00017 0.00006 -0.00090 -0.00084 2.07919 A29 2.32135 0.00013 -0.00052 0.00152 0.00100 2.32235 D1 0.01122 -0.00001 0.00040 -0.00116 -0.00076 0.01046 D2 3.13541 0.00002 0.00050 0.00024 0.00075 3.13616 D3 -3.10580 -0.00002 0.00122 -0.00267 -0.00145 -3.10725 D4 0.01839 0.00001 0.00132 -0.00127 0.00006 0.01844 D5 3.13931 0.00000 0.00077 -0.00136 -0.00058 3.13873 D6 0.00700 -0.00002 0.00007 -0.00054 -0.00047 0.00653 D7 -0.02808 0.00001 -0.00009 0.00023 0.00014 -0.02794 D8 3.12280 -0.00002 -0.00079 0.00104 0.00025 3.12304 D9 0.37686 -0.00004 -0.00136 0.00068 -0.00068 0.37618 D10 -3.04797 0.00010 0.00187 0.00338 0.00525 -3.04272 D11 -2.74079 -0.00005 -0.00056 -0.00079 -0.00135 -2.74214 D12 0.11757 0.00009 0.00267 0.00191 0.00458 0.12215 D13 -3.13479 0.00002 0.00007 0.00112 0.00119 -3.13360 D14 0.00317 0.00004 -0.00017 0.00164 0.00146 0.00463 D15 0.02500 -0.00001 -0.00004 -0.00035 -0.00039 0.02461 D16 -3.12023 0.00000 -0.00028 0.00016 -0.00011 -3.12034 D17 -0.41314 0.00000 -0.00063 0.00098 0.00035 -0.41279 D18 2.91545 -0.00001 -0.00123 0.00247 0.00124 2.91669 D19 1.23300 -0.00005 -0.00064 0.00111 0.00047 1.23347 D20 2.71163 0.00003 -0.00054 0.00235 0.00181 2.71344 D21 -0.24296 0.00002 -0.00113 0.00383 0.00270 -0.24026 D22 -1.92541 -0.00002 -0.00054 0.00248 0.00193 -1.92348 D23 0.02367 -0.00004 0.00022 -0.00224 -0.00202 0.02164 D24 -2.99313 0.00000 0.00096 -0.00248 -0.00153 -2.99466 D25 3.01017 -0.00004 -0.00066 -0.00026 -0.00092 3.00925 D26 -0.00663 0.00000 0.00008 -0.00050 -0.00042 -0.00705 D27 0.41905 -0.00001 -0.00009 -0.00010 -0.00019 0.41886 D28 -2.91831 0.00002 0.00050 -0.00151 -0.00101 -2.91932 D29 -1.18799 0.00003 0.00003 -0.00037 -0.00034 -1.18833 D30 -2.88166 0.00000 -0.00103 0.00213 0.00109 -2.88057 D31 0.06416 0.00003 -0.00044 0.00071 0.00027 0.06443 D32 1.79449 0.00004 -0.00092 0.00185 0.00093 1.79542 D33 -0.39852 0.00002 0.00068 0.00018 0.00085 -0.39767 D34 3.03995 -0.00014 -0.00269 -0.00276 -0.00544 3.03451 D35 2.87144 0.00005 0.00146 -0.00019 0.00126 2.87270 D36 0.02673 -0.00011 -0.00191 -0.00313 -0.00503 0.02170 D37 -1.02378 -0.00002 -0.00072 0.00133 0.00062 -1.02316 D38 1.08840 0.00003 -0.00072 0.00158 0.00085 1.08926 D39 -3.06354 -0.00004 -0.00061 0.00089 0.00028 -3.06326 D40 1.93669 -0.00005 -0.00004 -0.00174 -0.00178 1.93491 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006056 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-1.977939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901916 1.032998 0.146161 2 6 0 -2.440541 2.057773 -0.787020 3 6 0 -3.469741 1.838840 -1.618447 4 1 0 -3.852817 2.584780 -2.299818 5 6 0 -1.103630 3.796816 0.379130 6 6 0 -0.594059 2.806574 1.278571 7 1 0 -0.823548 4.835786 0.522797 8 1 0 0.047645 3.130729 2.098120 9 6 0 -2.391373 -0.213481 0.233524 10 1 0 -1.999548 -0.959807 0.909067 11 1 0 -3.210840 -0.578095 -0.368307 12 1 0 -3.999674 0.898703 -1.678944 13 6 0 -1.778473 3.384225 -0.740413 14 1 0 -2.005305 4.075206 -1.553518 15 6 0 -0.792151 1.476857 1.016546 16 1 0 -0.327696 0.707195 1.635210 17 8 0 -0.107151 2.574115 -1.615565 18 16 0 0.568132 1.476684 -0.960732 19 8 0 0.711705 0.099045 -1.276545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486980 0.000000 3 C 2.494253 1.341065 0.000000 4 H 3.492400 2.135607 1.080481 0.000000 5 C 2.886213 2.484251 3.663668 4.025397 0.000000 6 C 2.477582 2.869993 4.195088 4.844952 1.431515 7 H 3.970634 3.470971 4.535300 4.712818 1.085609 8 H 3.465747 3.958072 5.277674 5.903687 2.173484 9 C 1.341980 2.490486 2.967271 4.047704 4.214494 10 H 2.136078 3.489553 4.047496 5.127928 4.869185 11 H 2.138593 2.777856 2.733396 3.761203 4.913129 12 H 2.783817 2.137726 1.080901 1.802750 4.584954 13 C 2.515855 1.483233 2.453476 2.715466 1.370774 14 H 3.486349 2.201587 2.673971 2.488299 2.150732 15 C 1.478566 2.511473 3.774083 4.646874 2.426010 16 H 2.191251 3.486455 4.662548 5.606804 3.424262 17 O 2.949560 2.529388 3.442042 3.807667 2.542985 18 S 2.742847 3.069194 4.107088 4.750349 3.158010 19 O 3.118874 3.743382 4.541837 5.297247 4.439618 6 7 8 9 10 6 C 0.000000 7 H 2.177512 0.000000 8 H 1.090193 2.479484 0.000000 9 C 3.666496 5.294984 4.539743 0.000000 10 H 4.037024 5.926305 4.726239 1.080226 0.000000 11 H 4.584292 5.983589 5.518728 1.080125 1.801282 12 H 4.897457 5.516890 5.968999 2.735164 3.761963 13 C 2.410978 2.148165 3.384707 3.777260 4.651911 14 H 3.409072 2.507213 4.294310 4.662124 5.604973 15 C 1.369688 3.395170 2.147173 2.455173 2.721524 16 H 2.146051 4.304486 2.495733 2.659159 2.470075 17 O 2.944001 3.193896 3.758355 4.050616 4.737461 18 S 2.851978 3.926983 3.516155 3.611312 4.003201 19 O 3.945169 5.294464 4.584806 3.465122 3.639912 11 12 13 14 15 11 H 0.000000 12 H 2.126256 0.000000 13 C 4.229671 3.463004 0.000000 14 H 4.950884 3.752788 1.090892 0.000000 15 C 3.462759 4.229437 2.774489 3.850765 0.000000 16 H 3.738792 4.950123 3.861973 4.932125 1.091258 17 O 4.596191 4.238250 2.053166 2.420767 2.932782 18 S 4.342087 4.659909 3.032130 3.704901 2.400000 19 O 4.082863 4.795672 4.157023 4.823766 3.068911 16 17 18 19 16 H 0.000000 17 O 3.755205 0.000000 18 S 2.851936 1.445395 0.000000 19 O 3.150955 2.628960 1.420648 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 0.721643 0.840867 0.694508 2 6 0 1.439647 0.105721 -0.380265 3 6 0 2.360218 0.666726 -1.177935 4 1 0 2.874019 0.129855 -1.962294 5 6 0 0.573627 -2.036914 0.531124 6 6 0 -0.109654 -1.323740 1.567341 7 1 0 0.539657 -3.121974 0.525079 8 1 0 -0.629766 -1.896276 2.335590 9 6 0 0.921937 2.141436 0.957778 10 1 0 0.399302 2.677499 1.736481 11 1 0 1.614557 2.763144 0.409667 12 1 0 2.662896 1.701850 -1.105459 13 6 0 1.094454 -1.329862 -0.521415 14 1 0 1.438644 -1.831012 -1.427191 15 6 0 -0.225381 0.039327 1.498770 16 1 0 -0.826194 0.589257 2.225023 17 8 0 -0.748882 -0.807877 -1.259745 18 16 0 -1.627120 0.004906 -0.449035 19 8 0 -2.088385 1.343852 -0.561727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955492 1.0780184 0.9217206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3653084198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000329 -0.000467 Ang= -0.07 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) = 0.724638060495E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062026 -0.000043172 -0.000056485 2 6 -0.000030770 -0.000102142 -0.000016518 3 6 0.000009624 -0.000046513 -0.000012980 4 1 -0.000009707 0.000007121 0.000002118 5 6 0.000164622 0.000055052 0.000258663 6 6 0.000038386 0.000062144 -0.000020309 7 1 -0.000013439 -0.000009689 0.000006329 8 1 -0.000003963 -0.000017328 -0.000005378 9 6 -0.000020535 0.000009083 -0.000055035 10 1 -0.000003886 -0.000001005 0.000021905 11 1 -0.000009745 0.000014175 0.000018528 12 1 -0.000002187 0.000006043 0.000015355 13 6 -0.008600568 0.004072683 0.004307605 14 1 0.000026291 0.000037313 -0.000076748 15 6 -0.004284310 0.000062206 0.006287945 16 1 0.000009339 -0.000028422 0.000042966 17 8 0.008360165 -0.003920659 -0.004519913 18 16 0.004421075 -0.000183424 -0.006211879 19 8 0.000011631 0.000026531 0.000013831 ------------------------------------------------------------------- Cartesian Forces: Max 0.008600568 RMS 0.002409823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010339470 RMS 0.001367030 Search for a local minimum. Step number 12 out of a maximum of 99 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 4 5 6 7 8 9 10 11 12 DE= -1.63D-06 DEPred=-1.98D-06 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.4270D+00 3.7258D-02 Trust test= 8.24D-01 RLast= 1.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00645 0.01018 0.01220 0.01420 0.01625 Eigenvalues --- 0.01769 0.02132 0.02492 0.02789 0.02891 Eigenvalues --- 0.02945 0.02976 0.03032 0.03291 0.04509 Eigenvalues --- 0.07630 0.11202 0.13724 0.15511 0.15759 Eigenvalues --- 0.15987 0.15999 0.16001 0.16010 0.16990 Eigenvalues --- 0.20138 0.21737 0.23146 0.24837 0.24962 Eigenvalues --- 0.25844 0.29425 0.30269 0.32619 0.33052 Eigenvalues --- 0.33535 0.35576 0.35737 0.35868 0.35887 Eigenvalues --- 0.36002 0.36057 0.36840 0.45906 0.49589 Eigenvalues --- 0.58360 0.58723 0.68763 0.903731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.56039619D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86010 0.10408 0.00584 0.02812 0.00186 Iteration 1 RMS(Cart)= 0.00103466 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80998 -0.00005 -0.00001 -0.00012 -0.00012 2.80986 R2 2.53597 -0.00001 -0.00001 -0.00002 -0.00002 2.53595 R3 2.79408 0.00011 0.00010 0.00002 0.00012 2.79421 R4 2.53425 0.00000 0.00000 0.00000 0.00000 2.53425 R5 2.80290 0.00010 0.00011 0.00001 0.00012 2.80302 R6 2.04181 0.00001 0.00001 -0.00001 0.00001 2.04182 R7 2.04261 -0.00001 -0.00002 0.00002 0.00001 2.04261 R8 2.70517 -0.00004 0.00010 -0.00036 -0.00026 2.70491 R9 2.05150 -0.00001 -0.00005 0.00003 -0.00002 2.05148 R10 2.59039 0.00027 0.00008 0.00047 0.00055 2.59094 R11 2.06017 -0.00001 -0.00004 0.00003 -0.00001 2.06016 R12 2.58834 0.00003 0.00006 -0.00015 -0.00010 2.58824 R13 2.04133 0.00001 0.00001 0.00002 0.00003 2.04136 R14 2.04114 -0.00001 0.00001 -0.00004 -0.00003 2.04111 R15 2.06149 0.00008 0.00006 0.00008 0.00014 2.06163 R16 3.87992 0.01034 0.00000 0.00000 0.00000 3.87992 R17 2.06218 0.00005 0.00007 -0.00001 0.00006 2.06224 R18 4.53534 0.00769 0.00000 0.00000 0.00000 4.53534 R19 2.73140 0.00022 0.00018 0.00030 0.00049 2.73189 R20 2.68464 -0.00003 0.00003 -0.00001 0.00002 2.68466 A1 2.15180 -0.00005 0.00000 -0.00020 -0.00020 2.15160 A2 2.02019 0.00001 0.00000 0.00004 0.00004 2.02023 A3 2.11094 0.00004 0.00000 0.00015 0.00015 2.11109 A4 2.15863 -0.00004 -0.00007 -0.00002 -0.00009 2.15854 A5 2.02074 -0.00001 0.00001 -0.00004 -0.00003 2.02071 A6 2.10371 0.00006 0.00005 0.00006 0.00011 2.10382 A7 2.15358 0.00001 -0.00001 0.00006 0.00005 2.15364 A8 2.15670 -0.00001 0.00000 -0.00007 -0.00007 2.15662 A9 1.97290 0.00000 0.00001 0.00001 0.00002 1.97292 A10 2.07949 0.00001 -0.00013 0.00035 0.00022 2.07971 A11 2.07167 -0.00004 -0.00002 0.00001 -0.00001 2.07166 A12 2.12135 0.00002 0.00013 -0.00033 -0.00019 2.12115 A13 2.06710 0.00001 -0.00011 0.00038 0.00027 2.06737 A14 2.09425 0.00000 -0.00001 0.00003 0.00002 2.09427 A15 2.11484 -0.00002 0.00014 -0.00039 -0.00024 2.11460 A16 2.15334 0.00000 0.00002 -0.00004 -0.00003 2.15331 A17 2.15794 0.00000 -0.00003 0.00003 0.00000 2.15794 A18 1.97188 0.00001 0.00001 0.00002 0.00003 1.97191 A19 2.11132 0.00000 -0.00005 0.00005 0.00000 2.11132 A20 2.03781 0.00000 -0.00003 0.00024 0.00021 2.03802 A21 1.56790 0.00002 0.00007 0.00004 0.00011 1.56800 A22 2.11819 0.00001 0.00013 -0.00023 -0.00010 2.11809 A23 1.63698 -0.00009 -0.00001 -0.00018 -0.00019 1.63679 A24 1.67245 0.00003 -0.00029 -0.00017 -0.00047 1.67198 A25 2.10901 0.00004 -0.00004 0.00010 0.00006 2.10906 A26 2.02802 -0.00001 -0.00012 0.00013 0.00001 2.02803 A27 2.11146 -0.00003 0.00001 -0.00022 -0.00021 2.11125 A28 2.07919 -0.00014 0.00015 -0.00035 -0.00020 2.07900 A29 2.32235 0.00004 -0.00037 0.00041 0.00004 2.32239 D1 0.01046 -0.00002 0.00024 -0.00165 -0.00141 0.00905 D2 3.13616 -0.00002 0.00001 -0.00179 -0.00177 3.13438 D3 -3.10725 -0.00002 0.00024 -0.00100 -0.00076 -3.10801 D4 0.01844 -0.00002 0.00002 -0.00113 -0.00112 0.01733 D5 3.13873 0.00001 0.00005 0.00074 0.00078 3.13952 D6 0.00653 -0.00002 0.00004 -0.00033 -0.00028 0.00625 D7 -0.02794 0.00002 0.00004 0.00005 0.00009 -0.02785 D8 3.12304 -0.00002 0.00004 -0.00101 -0.00097 3.12207 D9 0.37618 0.00003 0.00016 0.00051 0.00068 0.37686 D10 -3.04272 0.00000 -0.00043 0.00050 0.00007 -3.04265 D11 -2.74214 0.00003 0.00017 0.00115 0.00132 -2.74082 D12 0.12215 0.00000 -0.00043 0.00114 0.00071 0.12286 D13 -3.13360 -0.00001 -0.00029 0.00001 -0.00028 -3.13388 D14 0.00463 0.00001 -0.00019 0.00044 0.00025 0.00489 D15 0.02461 -0.00001 -0.00005 0.00015 0.00009 0.02471 D16 -3.12034 0.00001 0.00005 0.00058 0.00063 -3.11971 D17 -0.41279 0.00003 -0.00016 0.00099 0.00083 -0.41196 D18 2.91669 -0.00002 -0.00042 0.00064 0.00022 2.91691 D19 1.23347 -0.00007 -0.00013 0.00080 0.00067 1.23414 D20 2.71344 0.00002 -0.00038 0.00086 0.00048 2.71392 D21 -0.24026 -0.00002 -0.00065 0.00051 -0.00013 -0.24040 D22 -1.92348 -0.00007 -0.00035 0.00067 0.00032 -1.92316 D23 0.02164 0.00001 0.00037 -0.00073 -0.00036 0.02129 D24 -2.99466 0.00000 0.00013 -0.00089 -0.00076 -2.99542 D25 3.00925 -0.00001 0.00029 -0.00057 -0.00028 3.00897 D26 -0.00705 -0.00002 0.00005 -0.00073 -0.00068 -0.00774 D27 0.41886 0.00000 0.00013 -0.00001 0.00012 0.41898 D28 -2.91932 0.00005 0.00038 0.00041 0.00080 -2.91852 D29 -1.18833 0.00003 0.00005 0.00006 0.00011 -1.18822 D30 -2.88057 -0.00002 0.00002 0.00022 0.00024 -2.88033 D31 0.06443 0.00003 0.00028 0.00064 0.00092 0.06535 D32 1.79542 0.00002 -0.00005 0.00028 0.00023 1.79565 D33 -0.39767 0.00000 -0.00020 0.00048 0.00028 -0.39739 D34 3.03451 0.00003 0.00044 0.00044 0.00088 3.03539 D35 2.87270 -0.00001 -0.00043 0.00026 -0.00017 2.87254 D36 0.02170 0.00001 0.00022 0.00021 0.00043 0.02213 D37 -1.02316 -0.00002 -0.00031 0.00038 0.00007 -1.02310 D38 1.08926 -0.00002 -0.00036 0.00042 0.00006 1.08932 D39 -3.06326 -0.00002 -0.00027 0.00014 -0.00013 -3.06340 D40 1.93491 0.00002 0.00058 -0.00043 0.00015 1.93505 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-3.345038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901873 1.032825 0.145995 2 6 0 -2.440321 2.057424 -0.787379 3 6 0 -3.469229 1.838178 -1.619087 4 1 0 -3.852462 2.584006 -2.300499 5 6 0 -1.103713 3.796572 0.379602 6 6 0 -0.593552 2.806186 1.278326 7 1 0 -0.824285 4.835657 0.523627 8 1 0 0.048398 3.129892 2.097853 9 6 0 -2.392371 -0.213172 0.234195 10 1 0 -2.001234 -0.959322 0.910354 11 1 0 -3.212665 -0.577250 -0.366805 12 1 0 -3.999046 0.897960 -1.679418 13 6 0 -1.778720 3.384162 -0.740264 14 1 0 -2.005360 4.075418 -1.553287 15 6 0 -0.791741 1.476579 1.016076 16 1 0 -0.327379 0.706914 1.634863 17 8 0 -0.107014 2.575217 -1.615761 18 16 0 0.568666 1.477579 -0.961117 19 8 0 0.712922 0.100119 -1.277458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486915 0.000000 3 C 2.494135 1.341066 0.000000 4 H 3.492319 2.135641 1.080486 0.000000 5 C 2.886161 2.484553 3.664114 4.026026 0.000000 6 C 2.477637 2.870251 4.195421 4.845395 1.431375 7 H 3.970558 3.471151 4.535618 4.713330 1.085597 8 H 3.465688 3.958342 5.278055 5.904253 2.173524 9 C 1.341968 2.490285 2.966869 4.047314 4.214242 10 H 2.136064 3.489391 4.047108 5.127553 4.868857 11 H 2.138570 2.777572 2.732824 3.760592 4.912751 12 H 2.783605 2.137689 1.080905 1.802770 4.585245 13 C 2.515831 1.483297 2.453613 2.715693 1.371064 14 H 3.486494 2.201841 2.674413 2.488860 2.150996 15 C 1.478631 2.511502 3.774092 4.646942 2.425859 16 H 2.191341 3.486496 4.662528 5.606849 3.424086 17 O 2.950301 2.529555 3.442052 3.807535 2.542950 18 S 2.743549 3.069268 4.107012 4.750210 3.157864 19 O 3.119826 3.743549 4.541800 5.297079 4.439570 6 7 8 9 10 6 C 0.000000 7 H 2.177513 0.000000 8 H 1.090188 2.479797 0.000000 9 C 3.666399 5.294652 4.539455 0.000000 10 H 4.036833 5.925922 4.725761 1.080240 0.000000 11 H 4.584086 5.983042 5.518331 1.080110 1.801300 12 H 4.897649 5.517062 5.969179 2.734581 3.761339 13 C 2.411096 2.148303 3.384955 3.777162 4.651871 14 H 3.409132 2.507284 4.294503 4.662282 5.605190 15 C 1.369638 3.395139 2.146979 2.455323 2.721703 16 H 2.145905 4.304449 2.495274 2.659440 2.470434 17 O 2.943774 3.193908 3.758024 4.052198 4.739440 18 S 2.851500 3.927017 3.515411 3.613191 4.005656 19 O 3.944833 5.294548 4.584086 3.467866 3.643567 11 12 13 14 15 11 H 0.000000 12 H 2.125463 0.000000 13 C 4.229474 3.463099 0.000000 14 H 4.951025 3.753256 1.090966 0.000000 15 C 3.462867 4.229337 2.774478 3.850773 0.000000 16 H 3.739068 4.949959 3.862030 4.932214 1.091290 17 O 4.598153 4.238532 2.053166 2.420377 2.932988 18 S 4.344421 4.660033 3.032170 3.704732 2.400000 19 O 4.086362 4.795912 4.157138 4.823706 3.069031 16 17 18 19 16 H 0.000000 17 O 3.755752 0.000000 18 S 2.852356 1.445652 0.000000 19 O 3.151515 2.629231 1.420661 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 0.724019 0.839844 0.693939 2 6 0 1.439561 0.102844 -0.381117 3 6 0 2.360654 0.661733 -1.179670 4 1 0 2.872944 0.123566 -1.964135 5 6 0 0.569410 -2.037633 0.532229 6 6 0 -0.112333 -1.322433 1.567869 7 1 0 0.533608 -3.122626 0.526895 8 1 0 -0.633716 -1.893132 2.336617 9 6 0 0.928603 2.139689 0.957428 10 1 0 0.408335 2.677115 1.736795 11 1 0 1.623336 2.759169 0.409497 12 1 0 2.665634 1.696207 -1.107514 13 6 0 1.091521 -1.332226 -0.521155 14 1 0 1.433971 -1.834789 -1.426896 15 6 0 -0.224838 0.040821 1.498664 16 1 0 -0.823916 0.592384 2.225160 17 8 0 -0.751108 -0.807393 -1.259233 18 16 0 -1.627496 0.007820 -0.448504 19 8 0 -2.086372 1.347536 -0.561952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954358 1.0777354 0.9216393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3525712768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000231 -0.000213 0.001063 Ang= 0.13 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) = 0.724602386521E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019098 -0.000030369 -0.000006718 2 6 -0.000007555 0.000008988 -0.000017690 3 6 -0.000011067 -0.000015158 0.000000757 4 1 0.000000531 0.000003465 -0.000001533 5 6 0.000003141 0.000031199 -0.000013674 6 6 0.000012532 0.000092963 0.000037787 7 1 -0.000005640 -0.000014855 0.000002922 8 1 0.000002680 0.000010243 -0.000006214 9 6 -0.000026754 0.000004170 0.000018908 10 1 0.000009364 -0.000005249 -0.000001871 11 1 0.000005201 -0.000000043 -0.000005587 12 1 0.000008183 -0.000001134 -0.000004824 13 6 -0.008419757 0.004090033 0.004451672 14 1 0.000007634 0.000006250 -0.000024322 15 6 -0.004311303 -0.000069783 0.006244612 16 1 0.000014508 -0.000036949 0.000006461 17 8 0.008417956 -0.004073944 -0.004413713 18 16 0.004325970 -0.000046456 -0.006280178 19 8 -0.000006525 0.000046629 0.000013204 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419757 RMS 0.002406651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010306797 RMS 0.001361340 Search for a local minimum. Step number 13 out of a maximum of 99 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 4 5 6 7 8 9 10 11 12 13 DE= -3.57D-07 DEPred=-3.35D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.34D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00535 0.01021 0.01208 0.01405 0.01646 Eigenvalues --- 0.01773 0.02122 0.02471 0.02793 0.02925 Eigenvalues --- 0.02953 0.02982 0.03152 0.03377 0.04531 Eigenvalues --- 0.07934 0.11408 0.14027 0.15493 0.15801 Eigenvalues --- 0.15988 0.16000 0.16000 0.16005 0.17195 Eigenvalues --- 0.20298 0.21803 0.23199 0.24832 0.25128 Eigenvalues --- 0.25911 0.29470 0.30655 0.32753 0.33124 Eigenvalues --- 0.33822 0.35544 0.35740 0.35866 0.35892 Eigenvalues --- 0.35937 0.36005 0.39540 0.47038 0.49595 Eigenvalues --- 0.58374 0.58716 0.70458 0.903721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.25410748D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00188 0.00448 -0.01346 -0.00762 0.01473 Iteration 1 RMS(Cart)= 0.00059356 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80986 0.00001 0.00000 0.00004 0.00003 2.80990 R2 2.53595 0.00001 0.00000 0.00000 0.00000 2.53595 R3 2.79421 0.00002 0.00001 0.00004 0.00005 2.79426 R4 2.53425 0.00001 0.00000 0.00001 0.00001 2.53425 R5 2.80302 0.00003 0.00002 0.00004 0.00006 2.80309 R6 2.04182 0.00000 0.00000 0.00000 0.00001 2.04183 R7 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 R8 2.70491 0.00001 0.00000 -0.00005 -0.00005 2.70486 R9 2.05148 -0.00002 -0.00001 -0.00003 -0.00005 2.05143 R10 2.59094 -0.00001 -0.00001 0.00001 0.00000 2.59093 R11 2.06016 0.00000 -0.00001 0.00000 0.00000 2.06015 R12 2.58824 0.00012 0.00003 0.00021 0.00024 2.58848 R13 2.04136 0.00001 0.00000 0.00002 0.00002 2.04138 R14 2.04111 0.00000 0.00000 -0.00001 -0.00001 2.04110 R15 2.06163 0.00002 0.00001 0.00005 0.00006 2.06169 R16 3.87992 0.01031 0.00000 0.00000 0.00000 3.87992 R17 2.06224 0.00004 0.00001 0.00008 0.00010 2.06234 R18 4.53534 0.00766 0.00000 0.00000 0.00000 4.53534 R19 2.73189 0.00001 0.00009 -0.00003 0.00005 2.73194 R20 2.68466 -0.00005 0.00001 -0.00007 -0.00006 2.68460 A1 2.15160 0.00001 0.00000 -0.00001 -0.00001 2.15159 A2 2.02023 -0.00001 -0.00001 -0.00003 -0.00004 2.02019 A3 2.11109 0.00001 0.00001 0.00003 0.00004 2.11113 A4 2.15854 -0.00001 -0.00001 -0.00005 -0.00006 2.15848 A5 2.02071 0.00000 0.00000 0.00002 0.00002 2.02073 A6 2.10382 0.00001 0.00000 0.00004 0.00004 2.10387 A7 2.15364 0.00000 0.00000 0.00000 0.00000 2.15364 A8 2.15662 0.00000 0.00000 -0.00002 -0.00002 2.15660 A9 1.97292 0.00000 0.00000 0.00002 0.00002 1.97294 A10 2.07971 0.00000 0.00001 0.00003 0.00004 2.07975 A11 2.07166 -0.00001 0.00000 0.00001 0.00001 2.07167 A12 2.12115 0.00001 0.00000 -0.00006 -0.00005 2.12110 A13 2.06737 -0.00001 0.00000 0.00001 0.00001 2.06738 A14 2.09427 -0.00001 0.00000 -0.00002 -0.00003 2.09425 A15 2.11460 0.00001 0.00001 -0.00001 0.00001 2.11461 A16 2.15331 0.00000 0.00000 -0.00002 -0.00002 2.15329 A17 2.15794 0.00000 0.00000 0.00000 0.00000 2.15793 A18 1.97191 0.00000 0.00000 0.00002 0.00002 1.97193 A19 2.11132 0.00003 -0.00001 0.00007 0.00007 2.11139 A20 2.03802 -0.00002 0.00001 0.00002 0.00002 2.03804 A21 1.56800 -0.00003 0.00004 -0.00009 -0.00005 1.56796 A22 2.11809 -0.00001 0.00001 -0.00004 -0.00003 2.11806 A23 1.63679 -0.00003 -0.00001 -0.00003 -0.00003 1.63676 A24 1.67198 0.00004 -0.00007 -0.00015 -0.00022 1.67176 A25 2.10906 0.00000 -0.00001 -0.00006 -0.00007 2.10899 A26 2.02803 -0.00001 0.00000 -0.00003 -0.00003 2.02800 A27 2.11125 0.00002 0.00002 0.00008 0.00010 2.11134 A28 2.07900 -0.00013 0.00001 0.00002 0.00003 2.07902 A29 2.32239 0.00000 -0.00008 0.00016 0.00008 2.32247 D1 0.00905 -0.00002 0.00004 -0.00104 -0.00100 0.00805 D2 3.13438 -0.00001 0.00002 -0.00094 -0.00092 3.13347 D3 -3.10801 -0.00003 -0.00003 -0.00087 -0.00090 -3.10891 D4 0.01733 -0.00002 -0.00004 -0.00078 -0.00082 0.01650 D5 3.13952 -0.00001 -0.00004 -0.00008 -0.00012 3.13939 D6 0.00625 0.00000 -0.00002 0.00014 0.00013 0.00638 D7 -0.02785 0.00000 0.00003 -0.00025 -0.00022 -0.02807 D8 3.12207 0.00001 0.00006 -0.00003 0.00003 3.12210 D9 0.37686 0.00002 0.00006 0.00059 0.00065 0.37751 D10 -3.04265 0.00002 0.00013 0.00054 0.00066 -3.04199 D11 -2.74082 0.00000 0.00000 0.00075 0.00075 -2.74007 D12 0.12286 0.00000 0.00006 0.00070 0.00076 0.12362 D13 -3.13388 0.00001 -0.00005 0.00013 0.00007 -3.13381 D14 0.00489 0.00000 0.00002 -0.00016 -0.00014 0.00475 D15 0.02471 -0.00001 -0.00004 0.00003 -0.00001 0.02470 D16 -3.11971 -0.00001 0.00003 -0.00025 -0.00022 -3.11993 D17 -0.41196 0.00000 -0.00002 0.00052 0.00050 -0.41146 D18 2.91691 -0.00002 -0.00006 0.00022 0.00017 2.91707 D19 1.23414 -0.00006 0.00000 0.00044 0.00044 1.23458 D20 2.71392 0.00001 -0.00003 0.00061 0.00058 2.71450 D21 -0.24040 -0.00001 -0.00007 0.00031 0.00024 -0.24015 D22 -1.92316 -0.00004 -0.00001 0.00053 0.00052 -1.92264 D23 0.02129 0.00001 0.00003 -0.00030 -0.00027 0.02101 D24 -2.99542 0.00002 -0.00008 -0.00010 -0.00018 -2.99560 D25 3.00897 -0.00001 0.00008 -0.00040 -0.00032 3.00865 D26 -0.00774 0.00001 -0.00003 -0.00020 -0.00023 -0.00797 D27 0.41898 0.00000 0.00005 -0.00002 0.00004 0.41902 D28 -2.91852 0.00002 0.00010 0.00030 0.00040 -2.91813 D29 -1.18822 0.00005 0.00000 0.00010 0.00011 -1.18812 D30 -2.88033 -0.00002 0.00010 -0.00011 -0.00001 -2.88034 D31 0.06535 0.00001 0.00015 0.00020 0.00035 0.06570 D32 1.79565 0.00004 0.00006 0.00000 0.00006 1.79571 D33 -0.39739 -0.00001 -0.00003 -0.00009 -0.00012 -0.39750 D34 3.03539 -0.00001 -0.00009 -0.00001 -0.00011 3.03528 D35 2.87254 0.00000 -0.00014 0.00011 -0.00003 2.87251 D36 0.02213 0.00001 -0.00020 0.00019 -0.00002 0.02211 D37 -1.02310 -0.00002 -0.00011 0.00025 0.00015 -1.02295 D38 1.08932 0.00000 -0.00011 0.00032 0.00021 1.08953 D39 -3.06340 0.00000 -0.00011 0.00026 0.00014 -3.06325 D40 1.93505 -0.00001 0.00022 -0.00069 -0.00048 1.93458 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-5.554638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4869 -DE/DX = 0.0 ! ! R2 R(1,9) 1.342 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4786 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3411 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0805 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4314 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,13) 1.3711 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,15) 1.3696 -DE/DX = 0.0001 ! ! R13 R(9,10) 1.0802 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0801 -DE/DX = 0.0 ! ! R15 R(13,14) 1.091 -DE/DX = 0.0 ! ! R16 R(13,17) 2.0532 -DE/DX = 0.0103 ! ! R17 R(15,16) 1.0913 -DE/DX = 0.0 ! ! R18 R(15,18) 2.4 -DE/DX = 0.0077 ! ! R19 R(17,18) 1.4457 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4207 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.2776 -DE/DX = 0.0 ! ! A2 A(2,1,15) 115.7505 -DE/DX = 0.0 ! ! A3 A(9,1,15) 120.9567 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6752 -DE/DX = 0.0 ! ! A5 A(1,2,13) 115.7781 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.5401 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3943 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.5655 -DE/DX = 0.0 ! ! A9 A(4,3,12) 113.04 -DE/DX = 0.0 ! ! A10 A(6,5,7) 119.1586 -DE/DX = 0.0 ! ! A11 A(6,5,13) 118.6975 -DE/DX = 0.0 ! ! A12 A(7,5,13) 121.5332 -DE/DX = 0.0 ! ! A13 A(5,6,8) 118.4516 -DE/DX = 0.0 ! ! A14 A(5,6,15) 119.993 -DE/DX = 0.0 ! ! A15 A(8,6,15) 121.1575 -DE/DX = 0.0 ! ! A16 A(1,9,10) 123.3755 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.6408 -DE/DX = 0.0 ! ! A18 A(10,9,11) 112.9822 -DE/DX = 0.0 ! ! A19 A(2,13,5) 120.9697 -DE/DX = 0.0 ! ! A20 A(2,13,14) 116.77 -DE/DX = 0.0 ! ! A21 A(2,13,17) 89.84 -DE/DX = 0.0 ! ! A22 A(5,13,14) 121.3579 -DE/DX = 0.0 ! ! A23 A(5,13,17) 93.7813 -DE/DX = 0.0 ! ! A24 A(14,13,17) 95.7976 -DE/DX = 0.0 ! ! A25 A(1,15,6) 120.8405 -DE/DX = 0.0 ! ! A26 A(1,15,16) 116.1974 -DE/DX = 0.0 ! ! A27 A(6,15,16) 120.9655 -DE/DX = 0.0 ! ! A28 A(13,17,18) 119.1178 -DE/DX = -0.0001 ! ! A29 A(17,18,19) 133.0632 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.5185 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 179.587 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -178.0757 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 0.9928 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 179.8811 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 0.3579 -DE/DX = 0.0 ! ! D7 D(15,1,9,10) -1.5955 -DE/DX = 0.0 ! ! D8 D(15,1,9,11) 178.8814 -DE/DX = 0.0 ! ! D9 D(2,1,15,6) 21.5922 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -174.3311 -DE/DX = 0.0 ! ! D11 D(9,1,15,6) -157.0372 -DE/DX = 0.0 ! ! D12 D(9,1,15,16) 7.0394 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.5582 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.28 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 1.4157 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -178.746 -DE/DX = 0.0 ! ! D17 D(1,2,13,5) -23.6036 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 167.1264 -DE/DX = 0.0 ! ! D19 D(1,2,13,17) 70.7112 -DE/DX = -0.0001 ! ! D20 D(3,2,13,5) 155.4963 -DE/DX = 0.0 ! ! D21 D(3,2,13,14) -13.7737 -DE/DX = 0.0 ! ! D22 D(3,2,13,17) -110.1888 -DE/DX = 0.0 ! ! D23 D(7,5,6,8) 1.2196 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) -171.6249 -DE/DX = 0.0 ! ! D25 D(13,5,6,8) 172.4013 -DE/DX = 0.0 ! ! D26 D(13,5,6,15) -0.4432 -DE/DX = 0.0 ! ! D27 D(6,5,13,2) 24.0058 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) -167.219 -DE/DX = 0.0 ! ! D29 D(6,5,13,17) -68.0802 -DE/DX = 0.0001 ! ! D30 D(7,5,13,2) -165.0309 -DE/DX = 0.0 ! ! D31 D(7,5,13,14) 3.7444 -DE/DX = 0.0 ! ! D32 D(7,5,13,17) 102.8831 -DE/DX = 0.0 ! ! D33 D(5,6,15,1) -22.7686 -DE/DX = 0.0 ! ! D34 D(5,6,15,16) 173.915 -DE/DX = 0.0 ! ! D35 D(8,6,15,1) 164.5842 -DE/DX = 0.0 ! ! D36 D(8,6,15,16) 1.2678 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) -58.6191 -DE/DX = 0.0 ! ! D38 D(5,13,17,18) 62.4135 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) -175.5196 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) 110.8704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901873 1.032825 0.145995 2 6 0 -2.440321 2.057424 -0.787379 3 6 0 -3.469229 1.838178 -1.619087 4 1 0 -3.852462 2.584006 -2.300499 5 6 0 -1.103713 3.796572 0.379602 6 6 0 -0.593552 2.806186 1.278326 7 1 0 -0.824285 4.835657 0.523627 8 1 0 0.048398 3.129892 2.097853 9 6 0 -2.392371 -0.213172 0.234195 10 1 0 -2.001234 -0.959322 0.910354 11 1 0 -3.212665 -0.577250 -0.366805 12 1 0 -3.999046 0.897960 -1.679418 13 6 0 -1.778720 3.384162 -0.740264 14 1 0 -2.005360 4.075418 -1.553287 15 6 0 -0.791741 1.476579 1.016076 16 1 0 -0.327379 0.706914 1.634863 17 8 0 -0.107014 2.575217 -1.615761 18 16 0 0.568666 1.477579 -0.961117 19 8 0 0.712922 0.100119 -1.277458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486915 0.000000 3 C 2.494135 1.341066 0.000000 4 H 3.492319 2.135641 1.080486 0.000000 5 C 2.886161 2.484553 3.664114 4.026026 0.000000 6 C 2.477637 2.870251 4.195421 4.845395 1.431375 7 H 3.970558 3.471151 4.535618 4.713330 1.085597 8 H 3.465688 3.958342 5.278055 5.904253 2.173524 9 C 1.341968 2.490285 2.966869 4.047314 4.214242 10 H 2.136064 3.489391 4.047108 5.127553 4.868857 11 H 2.138570 2.777572 2.732824 3.760592 4.912751 12 H 2.783605 2.137689 1.080905 1.802770 4.585245 13 C 2.515831 1.483297 2.453613 2.715693 1.371064 14 H 3.486494 2.201841 2.674413 2.488860 2.150996 15 C 1.478631 2.511502 3.774092 4.646942 2.425859 16 H 2.191341 3.486496 4.662528 5.606849 3.424086 17 O 2.950301 2.529555 3.442052 3.807535 2.542950 18 S 2.743549 3.069268 4.107012 4.750210 3.157864 19 O 3.119826 3.743549 4.541800 5.297079 4.439570 6 7 8 9 10 6 C 0.000000 7 H 2.177513 0.000000 8 H 1.090188 2.479797 0.000000 9 C 3.666399 5.294652 4.539455 0.000000 10 H 4.036833 5.925922 4.725761 1.080240 0.000000 11 H 4.584086 5.983042 5.518331 1.080110 1.801300 12 H 4.897649 5.517062 5.969179 2.734581 3.761339 13 C 2.411096 2.148303 3.384955 3.777162 4.651871 14 H 3.409132 2.507284 4.294503 4.662282 5.605190 15 C 1.369638 3.395139 2.146979 2.455323 2.721703 16 H 2.145905 4.304449 2.495274 2.659440 2.470434 17 O 2.943774 3.193908 3.758024 4.052198 4.739440 18 S 2.851500 3.927017 3.515411 3.613191 4.005656 19 O 3.944833 5.294548 4.584086 3.467866 3.643567 11 12 13 14 15 11 H 0.000000 12 H 2.125463 0.000000 13 C 4.229474 3.463099 0.000000 14 H 4.951025 3.753256 1.090966 0.000000 15 C 3.462867 4.229337 2.774478 3.850773 0.000000 16 H 3.739068 4.949959 3.862030 4.932214 1.091290 17 O 4.598153 4.238532 2.053166 2.420377 2.932988 18 S 4.344421 4.660033 3.032170 3.704732 2.400000 19 O 4.086362 4.795912 4.157138 4.823706 3.069031 16 17 18 19 16 H 0.000000 17 O 3.755752 0.000000 18 S 2.852356 1.445652 0.000000 19 O 3.151515 2.629231 1.420661 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 0.724019 0.839844 0.693939 2 6 0 1.439561 0.102844 -0.381117 3 6 0 2.360654 0.661733 -1.179670 4 1 0 2.872944 0.123566 -1.964135 5 6 0 0.569410 -2.037633 0.532229 6 6 0 -0.112333 -1.322433 1.567869 7 1 0 0.533608 -3.122626 0.526895 8 1 0 -0.633716 -1.893132 2.336617 9 6 0 0.928603 2.139689 0.957428 10 1 0 0.408335 2.677115 1.736795 11 1 0 1.623336 2.759169 0.409497 12 1 0 2.665634 1.696207 -1.107514 13 6 0 1.091521 -1.332226 -0.521155 14 1 0 1.433971 -1.834789 -1.426896 15 6 0 -0.224838 0.040821 1.498664 16 1 0 -0.823916 0.592384 2.225160 17 8 0 -0.751108 -0.807393 -1.259233 18 16 0 -1.627496 0.007820 -0.448504 19 8 0 -2.086372 1.347536 -0.561952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954358 1.0777354 0.9216393 ********************************************************************** 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 -- -1.17279 -1.10783 -1.08043 -1.01451 -0.99088 Alpha occ. eigenvalues -- -0.90127 -0.84457 -0.77003 -0.74166 -0.71765 Alpha occ. eigenvalues -- -0.63231 -0.60652 -0.59763 -0.58152 -0.54276 Alpha occ. eigenvalues -- -0.53838 -0.52686 -0.52246 -0.50947 -0.48992 Alpha occ. eigenvalues -- -0.47339 -0.45268 -0.44047 -0.43329 -0.42706 Alpha occ. eigenvalues -- -0.40187 -0.37476 -0.34653 -0.31228 Alpha virt. eigenvalues -- -0.03129 -0.01172 0.02332 0.02993 0.04307 Alpha virt. eigenvalues -- 0.08729 0.10669 0.13680 0.13847 0.15247 Alpha virt. eigenvalues -- 0.16533 0.17901 0.19104 0.19692 0.20761 Alpha virt. eigenvalues -- 0.21241 0.21387 0.21600 0.21977 0.22400 Alpha virt. eigenvalues -- 0.22671 0.22751 0.23781 0.28931 0.29857 Alpha virt. eigenvalues -- 0.30337 0.31129 0.33985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947726 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.332418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036436 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.348896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840369 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.948484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853731 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.298515 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834792 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606969 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.604422 Mulliken charges: 1 1 C 0.052274 2 C 0.004464 3 C -0.332418 4 H 0.157543 5 C -0.293547 6 C -0.036436 7 H 0.162075 8 H 0.139009 9 C -0.348896 10 H 0.160370 11 H 0.159533 12 H 0.159631 13 C 0.051516 14 H 0.146269 15 C -0.298515 16 H 0.165208 17 O -0.606969 18 S 1.163311 19 O -0.604422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052274 2 C 0.004464 3 C -0.015245 5 C -0.131472 6 C 0.102573 9 C -0.028993 13 C 0.197786 15 C -0.133307 17 O -0.606969 18 S 1.163311 19 O -0.604422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5764 Y= -0.8933 Z= 1.5551 Tot= 1.8837 N-N= 3.483525712768D+02 E-N=-6.250452402493D+02 KE=-3.454185888671D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-1.9018726491,1.0328252998,0.1459947 426|C,-2.4403208893,2.0574236997,-0.7873791948|C,-3.4692287762,1.83817 78746,-1.6190866931|H,-3.8524622136,2.5840057077,-2.3004992583|C,-1.10 37131165,3.7965722277,0.3796020837|C,-0.593551914,2.8061857498,1.27832 59507|H,-0.8242851371,4.8356568752,0.5236272026|H,0.0483976673,3.12989 2097,2.0978526693|C,-2.3923710152,-0.2131722476,0.2341954084|H,-2.0012 337889,-0.959322236,0.9103541109|H,-3.2126651087,-0.5772501871,-0.3668 049773|H,-3.99904617,0.8979599391,-1.6794179008|C,-1.7787201147,3.3841 61719,-0.7402637436|H,-2.005360309,4.0754178986,-1.5532867377|C,-0.791 7413784,1.4765792023,1.0160755632|H,-0.3273792361,0.7069140439,1.63486 3266|O,-0.1070140642,2.5752168887,-1.6157612709|S,0.5686658314,1.47757 92487,-0.9611171736|O,0.7129224723,0.100119059,-1.2774581772||Version= EM64W-G09RevD.01|State=1-A|HF=0.007246|RMSD=5.881e-009|RMSF=2.407e-003 |Dipole=-0.1374237,0.3010862,0.6631164|PG=C01 [X(C8H8O2S1)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:12:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9018726491,1.0328252998,0.1459947426 C,0,-2.4403208893,2.0574236997,-0.7873791948 C,0,-3.4692287762,1.8381778746,-1.6190866931 H,0,-3.8524622136,2.5840057077,-2.3004992583 C,0,-1.1037131165,3.7965722277,0.3796020837 C,0,-0.593551914,2.8061857498,1.2783259507 H,0,-0.8242851371,4.8356568752,0.5236272026 H,0,0.0483976673,3.129892097,2.0978526693 C,0,-2.3923710152,-0.2131722476,0.2341954084 H,0,-2.0012337889,-0.959322236,0.9103541109 H,0,-3.2126651087,-0.5772501871,-0.3668049773 H,0,-3.99904617,0.8979599391,-1.6794179008 C,0,-1.7787201147,3.384161719,-0.7402637436 H,0,-2.005360309,4.0754178986,-1.5532867377 C,0,-0.7917413784,1.4765792023,1.0160755632 H,0,-0.3273792361,0.7069140439,1.634863266 O,0,-0.1070140642,2.5752168887,-1.6157612709 S,0,0.5686658314,1.4775792487,-0.9611171736 O,0,0.7129224723,0.100119059,-1.2774581772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4869 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4786 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3411 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0809 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4314 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.3711 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.3696 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0802 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.0532 frozen, calculate D2E/DX2 analyt! ! R17 R(15,16) 1.0913 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.4 frozen, calculate D2E/DX2 analyt! ! R19 R(17,18) 1.4457 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4207 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.2776 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 115.7505 calculate D2E/DX2 analytically ! ! A3 A(9,1,15) 120.9567 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.6752 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.7781 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.5401 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3943 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.5655 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 113.04 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 119.1586 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 118.6975 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 121.5332 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 118.4516 calculate D2E/DX2 analytically ! ! A14 A(5,6,15) 119.993 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 121.1575 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 123.3755 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 123.6408 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 112.9822 calculate D2E/DX2 analytically ! ! A19 A(2,13,5) 120.9697 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 116.77 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 89.84 calculate D2E/DX2 analytically ! ! A22 A(5,13,14) 121.3579 calculate D2E/DX2 analytically ! ! A23 A(5,13,17) 93.7813 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.7976 calculate D2E/DX2 analytically ! ! A25 A(1,15,6) 120.8405 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 116.1974 calculate D2E/DX2 analytically ! ! A27 A(6,15,16) 120.9655 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 119.1178 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.0632 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.5185 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 179.587 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -178.0757 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 0.9928 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 179.8811 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 0.3579 calculate D2E/DX2 analytically ! ! D7 D(15,1,9,10) -1.5955 calculate D2E/DX2 analytically ! ! D8 D(15,1,9,11) 178.8814 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,6) 21.5922 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -174.3311 calculate D2E/DX2 analytically ! ! D11 D(9,1,15,6) -157.0372 calculate D2E/DX2 analytically ! ! D12 D(9,1,15,16) 7.0394 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.5582 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.28 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 1.4157 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) -178.746 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,5) -23.6036 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 167.1264 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,17) 70.7112 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,5) 155.4963 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,14) -13.7737 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,17) -110.1888 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,8) 1.2196 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) -171.6249 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,8) 172.4013 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,15) -0.4432 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,2) 24.0058 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) -167.219 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,17) -68.0802 calculate D2E/DX2 analytically ! ! D30 D(7,5,13,2) -165.0309 calculate D2E/DX2 analytically ! ! D31 D(7,5,13,14) 3.7444 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,17) 102.8831 calculate D2E/DX2 analytically ! ! D33 D(5,6,15,1) -22.7686 calculate D2E/DX2 analytically ! ! D34 D(5,6,15,16) 173.915 calculate D2E/DX2 analytically ! ! D35 D(8,6,15,1) 164.5842 calculate D2E/DX2 analytically ! ! D36 D(8,6,15,16) 1.2678 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) -58.6191 calculate D2E/DX2 analytically ! ! D38 D(5,13,17,18) 62.4135 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) -175.5196 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) 110.8704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901873 1.032825 0.145995 2 6 0 -2.440321 2.057424 -0.787379 3 6 0 -3.469229 1.838178 -1.619087 4 1 0 -3.852462 2.584006 -2.300499 5 6 0 -1.103713 3.796572 0.379602 6 6 0 -0.593552 2.806186 1.278326 7 1 0 -0.824285 4.835657 0.523627 8 1 0 0.048398 3.129892 2.097853 9 6 0 -2.392371 -0.213172 0.234195 10 1 0 -2.001234 -0.959322 0.910354 11 1 0 -3.212665 -0.577250 -0.366805 12 1 0 -3.999046 0.897960 -1.679418 13 6 0 -1.778720 3.384162 -0.740264 14 1 0 -2.005360 4.075418 -1.553287 15 6 0 -0.791741 1.476579 1.016076 16 1 0 -0.327379 0.706914 1.634863 17 8 0 -0.107014 2.575217 -1.615761 18 16 0 0.568666 1.477579 -0.961117 19 8 0 0.712922 0.100119 -1.277458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486915 0.000000 3 C 2.494135 1.341066 0.000000 4 H 3.492319 2.135641 1.080486 0.000000 5 C 2.886161 2.484553 3.664114 4.026026 0.000000 6 C 2.477637 2.870251 4.195421 4.845395 1.431375 7 H 3.970558 3.471151 4.535618 4.713330 1.085597 8 H 3.465688 3.958342 5.278055 5.904253 2.173524 9 C 1.341968 2.490285 2.966869 4.047314 4.214242 10 H 2.136064 3.489391 4.047108 5.127553 4.868857 11 H 2.138570 2.777572 2.732824 3.760592 4.912751 12 H 2.783605 2.137689 1.080905 1.802770 4.585245 13 C 2.515831 1.483297 2.453613 2.715693 1.371064 14 H 3.486494 2.201841 2.674413 2.488860 2.150996 15 C 1.478631 2.511502 3.774092 4.646942 2.425859 16 H 2.191341 3.486496 4.662528 5.606849 3.424086 17 O 2.950301 2.529555 3.442052 3.807535 2.542950 18 S 2.743549 3.069268 4.107012 4.750210 3.157864 19 O 3.119826 3.743549 4.541800 5.297079 4.439570 6 7 8 9 10 6 C 0.000000 7 H 2.177513 0.000000 8 H 1.090188 2.479797 0.000000 9 C 3.666399 5.294652 4.539455 0.000000 10 H 4.036833 5.925922 4.725761 1.080240 0.000000 11 H 4.584086 5.983042 5.518331 1.080110 1.801300 12 H 4.897649 5.517062 5.969179 2.734581 3.761339 13 C 2.411096 2.148303 3.384955 3.777162 4.651871 14 H 3.409132 2.507284 4.294503 4.662282 5.605190 15 C 1.369638 3.395139 2.146979 2.455323 2.721703 16 H 2.145905 4.304449 2.495274 2.659440 2.470434 17 O 2.943774 3.193908 3.758024 4.052198 4.739440 18 S 2.851500 3.927017 3.515411 3.613191 4.005656 19 O 3.944833 5.294548 4.584086 3.467866 3.643567 11 12 13 14 15 11 H 0.000000 12 H 2.125463 0.000000 13 C 4.229474 3.463099 0.000000 14 H 4.951025 3.753256 1.090966 0.000000 15 C 3.462867 4.229337 2.774478 3.850773 0.000000 16 H 3.739068 4.949959 3.862030 4.932214 1.091290 17 O 4.598153 4.238532 2.053166 2.420377 2.932988 18 S 4.344421 4.660033 3.032170 3.704732 2.400000 19 O 4.086362 4.795912 4.157138 4.823706 3.069031 16 17 18 19 16 H 0.000000 17 O 3.755752 0.000000 18 S 2.852356 1.445652 0.000000 19 O 3.151515 2.629231 1.420661 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 0.724019 0.839844 0.693939 2 6 0 1.439561 0.102844 -0.381117 3 6 0 2.360654 0.661733 -1.179670 4 1 0 2.872944 0.123566 -1.964135 5 6 0 0.569410 -2.037633 0.532229 6 6 0 -0.112333 -1.322433 1.567869 7 1 0 0.533608 -3.122626 0.526895 8 1 0 -0.633716 -1.893132 2.336617 9 6 0 0.928603 2.139689 0.957428 10 1 0 0.408335 2.677115 1.736795 11 1 0 1.623336 2.759169 0.409497 12 1 0 2.665634 1.696207 -1.107514 13 6 0 1.091521 -1.332226 -0.521155 14 1 0 1.433971 -1.834789 -1.426896 15 6 0 -0.224838 0.040821 1.498664 16 1 0 -0.823916 0.592384 2.225160 17 8 0 -0.751108 -0.807393 -1.259233 18 16 0 -1.627496 0.007820 -0.448504 19 8 0 -2.086372 1.347536 -0.561952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954358 1.0777354 0.9216393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3525712768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_reactants_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) = 0.724602386293E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.94D-01 Max=3.07D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.11D-02 Max=1.16D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.62D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.70D-03 Max=6.43D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.02D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.26D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.78D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.53D-05 Max=5.01D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.10D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=2.81D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.27D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.60D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.59D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.95D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.33 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 -- -1.17279 -1.10783 -1.08043 -1.01451 -0.99088 Alpha occ. eigenvalues -- -0.90127 -0.84457 -0.77003 -0.74166 -0.71765 Alpha occ. eigenvalues -- -0.63231 -0.60652 -0.59763 -0.58152 -0.54276 Alpha occ. eigenvalues -- -0.53838 -0.52686 -0.52246 -0.50947 -0.48992 Alpha occ. eigenvalues -- -0.47339 -0.45268 -0.44047 -0.43329 -0.42706 Alpha occ. eigenvalues -- -0.40187 -0.37476 -0.34653 -0.31228 Alpha virt. eigenvalues -- -0.03129 -0.01172 0.02332 0.02993 0.04307 Alpha virt. eigenvalues -- 0.08729 0.10669 0.13680 0.13847 0.15247 Alpha virt. eigenvalues -- 0.16533 0.17901 0.19104 0.19692 0.20761 Alpha virt. eigenvalues -- 0.21241 0.21387 0.21600 0.21977 0.22400 Alpha virt. eigenvalues -- 0.22671 0.22751 0.23781 0.28931 0.29857 Alpha virt. eigenvalues -- 0.30337 0.31129 0.33985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947726 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.332418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036436 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.348896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840369 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.948484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853731 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.298515 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834792 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606969 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.604422 Mulliken charges: 1 1 C 0.052274 2 C 0.004464 3 C -0.332418 4 H 0.157543 5 C -0.293547 6 C -0.036436 7 H 0.162075 8 H 0.139009 9 C -0.348896 10 H 0.160370 11 H 0.159533 12 H 0.159631 13 C 0.051516 14 H 0.146269 15 C -0.298515 16 H 0.165208 17 O -0.606969 18 S 1.163311 19 O -0.604422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052274 2 C 0.004464 3 C -0.015245 5 C -0.131472 6 C 0.102573 9 C -0.028993 13 C 0.197786 15 C -0.133307 17 O -0.606969 18 S 1.163311 19 O -0.604422 APT charges: 1 1 C 0.086200 2 C 0.001988 3 C -0.403672 4 H 0.216115 5 C -0.635093 6 C 0.198267 7 H 0.208066 8 H 0.160738 9 C -0.425123 10 H 0.214425 11 H 0.160538 12 H 0.162930 13 C 0.190345 14 H 0.155924 15 C -0.492694 16 H 0.182629 17 O -0.520003 18 S 1.188825 19 O -0.650411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086200 2 C 0.001988 3 C -0.024626 5 C -0.427027 6 C 0.359005 9 C -0.050159 13 C 0.346269 15 C -0.310065 17 O -0.520003 18 S 1.188825 19 O -0.650411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5764 Y= -0.8933 Z= 1.5551 Tot= 1.8837 N-N= 3.483525712768D+02 E-N=-6.250452402532D+02 KE=-3.454185888568D+01 Exact polarizability: 87.463 -10.618 129.522 -27.892 4.894 87.009 Approx polarizability: 65.739 -17.445 120.433 -24.979 4.789 69.977 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 --- -217.9710 -36.6085 -34.1277 -12.0467 -0.0061 0.0079 Low frequencies --- 0.0294 46.9304 86.1753 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.0038556 15.1826389 45.6687311 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 -- -217.9690 46.2337 85.9469 Red. masses -- 7.3267 4.1533 6.5755 Frc consts -- 0.2051 0.0052 0.0286 IR Inten -- 13.8449 0.3278 2.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.04 -0.01 0.00 -0.07 0.10 0.03 0.01 2 6 0.07 -0.05 0.06 0.08 -0.03 0.02 0.05 0.00 0.00 3 6 -0.03 0.03 -0.02 0.27 -0.11 0.18 0.03 -0.04 -0.05 4 1 0.01 0.03 0.00 0.34 -0.14 0.25 -0.01 -0.08 -0.05 5 6 0.04 -0.03 -0.01 -0.03 -0.01 -0.06 -0.07 0.06 0.04 6 6 -0.02 0.01 0.05 0.04 -0.01 -0.03 -0.10 0.11 -0.02 7 1 -0.17 -0.03 -0.04 -0.08 -0.01 -0.10 -0.09 0.06 0.08 8 1 -0.15 -0.05 -0.09 0.07 0.00 0.00 -0.17 0.16 -0.03 9 6 -0.02 0.00 -0.04 -0.15 0.06 -0.21 0.31 -0.03 0.13 10 1 0.00 0.00 -0.03 -0.22 0.09 -0.28 0.37 0.00 0.16 11 1 -0.10 0.02 -0.13 -0.22 0.07 -0.28 0.46 -0.10 0.23 12 1 -0.18 0.08 -0.13 0.38 -0.15 0.27 0.06 -0.05 -0.09 13 6 0.38 -0.12 0.21 -0.03 0.00 -0.06 0.00 0.01 0.04 14 1 0.45 -0.10 0.24 -0.07 0.02 -0.09 0.02 -0.04 0.07 15 6 0.24 -0.03 0.24 0.05 0.00 -0.01 -0.04 0.12 -0.07 16 1 0.22 0.00 0.21 0.08 -0.01 0.02 -0.07 0.17 -0.14 17 8 -0.28 0.07 -0.18 0.01 0.10 -0.02 0.13 0.13 -0.10 18 16 -0.09 0.03 -0.12 -0.02 0.01 0.04 -0.01 -0.07 -0.05 19 8 -0.09 0.03 0.02 -0.14 -0.02 0.14 -0.35 -0.18 0.12 4 5 6 A A A Frequencies -- 125.0188 144.7962 199.2321 Red. masses -- 7.2500 11.0066 5.2813 Frc consts -- 0.0668 0.1360 0.1235 IR Inten -- 3.7948 1.0018 4.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 0.01 0.10 -0.04 0.03 0.05 0.11 2 6 0.05 0.06 -0.01 0.03 0.08 -0.01 -0.10 0.04 0.03 3 6 0.21 0.03 0.15 0.13 0.05 0.08 -0.04 -0.01 0.06 4 1 0.25 0.04 0.16 0.19 0.03 0.13 -0.14 -0.01 -0.01 5 6 0.05 0.05 -0.10 -0.06 0.11 -0.04 -0.18 0.04 -0.06 6 6 0.09 0.02 -0.05 -0.14 0.14 -0.10 0.08 0.03 0.12 7 1 0.03 0.05 -0.15 -0.11 0.12 -0.04 -0.30 0.05 -0.15 8 1 0.11 -0.01 -0.06 -0.23 0.15 -0.15 0.17 0.01 0.17 9 6 0.18 -0.01 0.14 0.11 0.07 0.03 0.01 0.08 0.01 10 1 0.25 -0.04 0.21 0.10 0.09 0.01 0.11 0.08 0.08 11 1 0.22 -0.01 0.19 0.19 0.04 0.09 -0.13 0.09 -0.14 12 1 0.32 -0.01 0.28 0.16 0.03 0.11 0.11 -0.07 0.15 13 6 -0.01 0.09 -0.11 0.04 0.08 0.00 -0.25 0.07 -0.08 14 1 -0.08 0.14 -0.16 0.08 0.07 0.02 -0.34 0.11 -0.14 15 6 0.07 0.02 0.00 -0.07 0.14 -0.10 0.19 0.03 0.25 16 1 0.08 -0.01 0.02 -0.12 0.18 -0.17 0.30 0.02 0.34 17 8 -0.24 -0.18 0.14 -0.17 -0.17 -0.12 -0.01 -0.04 -0.19 18 16 -0.14 -0.01 0.06 -0.15 -0.23 -0.05 0.10 -0.06 -0.06 19 8 -0.11 -0.03 -0.33 0.42 0.01 0.36 0.03 -0.09 -0.05 7 8 9 A A A Frequencies -- 236.3078 263.6962 307.5150 Red. masses -- 4.2708 15.5981 12.8637 Frc consts -- 0.1405 0.6390 0.7167 IR Inten -- 5.0326 28.7501 92.6029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.05 -0.03 0.05 -0.13 0.02 -0.12 2 6 -0.10 0.00 -0.06 0.04 -0.02 0.03 -0.07 -0.01 -0.06 3 6 0.04 -0.09 0.05 -0.02 -0.06 -0.07 0.04 -0.07 0.02 4 1 0.08 -0.14 0.12 -0.13 -0.10 -0.11 0.16 -0.15 0.15 5 6 0.22 0.01 0.14 0.01 -0.03 0.02 0.05 0.04 0.05 6 6 0.23 0.01 0.15 0.13 -0.03 0.09 0.00 0.06 0.03 7 1 0.41 0.00 0.28 0.00 -0.02 0.00 0.10 0.03 0.14 8 1 0.43 0.00 0.28 0.22 -0.03 0.16 0.09 0.07 0.10 9 6 0.02 -0.05 0.09 0.02 -0.01 -0.01 -0.03 -0.04 0.09 10 1 0.08 -0.10 0.17 0.03 0.01 -0.03 -0.06 -0.11 0.13 11 1 0.06 -0.05 0.15 -0.03 -0.02 -0.08 0.07 -0.02 0.25 12 1 0.12 -0.12 0.08 0.01 -0.07 -0.13 0.00 -0.05 -0.06 13 6 -0.09 -0.01 -0.02 -0.05 0.01 0.01 0.09 -0.04 0.05 14 1 -0.22 -0.02 -0.07 -0.16 0.03 -0.05 0.10 -0.08 0.08 15 6 -0.06 -0.02 -0.03 0.10 -0.03 0.09 -0.18 0.03 -0.13 16 1 -0.16 -0.04 -0.10 0.16 -0.04 0.14 -0.21 0.05 -0.17 17 8 -0.06 0.01 -0.09 0.32 0.53 -0.01 -0.27 0.23 -0.46 18 16 -0.05 0.04 -0.13 -0.39 -0.20 0.06 0.17 -0.06 0.34 19 8 -0.02 0.06 0.08 0.25 0.04 -0.27 0.08 -0.10 -0.20 10 11 12 A A A Frequencies -- 330.2848 396.2905 420.5043 Red. masses -- 2.5593 2.4727 2.7925 Frc consts -- 0.1645 0.2288 0.2909 IR Inten -- 0.7360 0.7873 1.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.01 -0.01 0.05 0.13 0.18 -0.05 0.14 2 6 -0.05 -0.05 -0.01 -0.10 0.06 0.06 0.18 -0.06 0.15 3 6 -0.06 0.19 0.15 -0.04 -0.12 0.02 -0.04 0.04 -0.03 4 1 0.11 0.41 0.12 -0.21 -0.26 0.00 -0.36 0.19 -0.34 5 6 0.00 -0.02 0.02 0.17 -0.02 0.02 0.04 0.00 0.04 6 6 0.01 -0.02 0.03 -0.09 -0.06 -0.12 0.05 0.00 0.03 7 1 0.02 -0.02 0.05 0.45 -0.03 0.11 0.05 0.00 0.03 8 1 0.05 -0.02 0.05 -0.31 -0.13 -0.32 0.06 0.02 0.05 9 6 0.16 -0.05 -0.18 0.07 0.08 -0.07 -0.03 0.02 -0.05 10 1 0.32 0.16 -0.22 0.23 0.25 -0.08 -0.39 0.14 -0.38 11 1 0.24 -0.26 -0.33 0.02 -0.05 -0.30 0.15 -0.04 0.11 12 1 -0.24 0.24 0.36 0.20 -0.19 -0.04 0.08 0.00 0.13 13 6 -0.01 -0.05 -0.01 -0.01 0.06 -0.01 -0.08 0.02 -0.02 14 1 -0.02 -0.05 -0.01 0.02 0.12 -0.04 -0.27 0.07 -0.11 15 6 -0.05 -0.01 0.02 -0.01 -0.03 0.05 -0.06 0.00 -0.10 16 1 -0.04 -0.01 0.01 -0.06 -0.11 0.06 -0.20 0.01 -0.22 17 8 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.08 -0.01 -0.08 18 16 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 445.7708 479.2363 548.5093 Red. masses -- 2.4855 4.4149 3.4097 Frc consts -- 0.2910 0.5974 0.6044 IR Inten -- 5.5611 0.4906 0.4823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.02 -0.10 -0.16 0.04 0.05 0.08 -0.03 2 6 -0.01 0.02 0.14 0.10 0.15 -0.04 0.06 0.10 -0.01 3 6 -0.06 -0.08 0.01 0.13 0.00 -0.14 0.06 0.08 -0.04 4 1 -0.03 -0.26 0.15 0.00 -0.20 -0.10 0.34 -0.04 0.22 5 6 -0.08 -0.06 -0.12 -0.04 0.20 -0.01 -0.05 -0.15 0.10 6 6 0.16 -0.02 0.00 -0.07 -0.08 0.16 -0.03 -0.17 0.07 7 1 -0.34 -0.05 -0.29 -0.06 0.19 -0.20 -0.01 -0.14 -0.08 8 1 0.41 -0.01 0.18 0.08 -0.21 0.15 -0.13 -0.03 0.10 9 6 0.07 0.08 -0.02 0.02 -0.17 -0.09 0.04 0.09 -0.02 10 1 0.03 0.26 -0.17 0.12 0.04 -0.18 0.31 0.00 0.22 11 1 0.30 -0.11 0.05 0.13 -0.37 -0.21 -0.21 0.17 -0.24 12 1 -0.14 -0.05 -0.28 0.28 -0.04 -0.34 -0.21 0.18 -0.31 13 6 0.09 0.01 0.03 0.04 0.20 0.02 -0.12 0.09 0.18 14 1 0.15 0.11 0.00 0.03 0.14 0.05 -0.21 0.11 0.12 15 6 -0.08 -0.02 -0.05 -0.14 -0.09 0.13 0.08 -0.14 -0.16 16 1 -0.11 -0.12 -0.01 -0.13 -0.03 0.08 0.03 -0.13 -0.19 17 8 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.03 -0.01 -0.05 18 16 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 596.0391 597.8097 714.1190 Red. masses -- 1.2432 1.2601 3.1483 Frc consts -- 0.2602 0.2653 0.9459 IR Inten -- 2.0368 9.1726 3.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.06 -0.02 0.03 -0.03 0.22 -0.05 0.19 2 6 -0.02 0.03 -0.03 -0.05 0.04 -0.05 -0.22 0.06 -0.18 3 6 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 -0.02 0.03 4 1 0.07 0.00 0.04 -0.44 0.16 -0.40 0.32 -0.12 0.31 5 6 0.01 -0.03 0.02 -0.05 -0.04 0.00 -0.06 0.05 -0.03 6 6 -0.04 -0.04 -0.01 0.00 -0.03 0.03 0.02 -0.03 0.07 7 1 0.12 -0.03 0.05 -0.04 -0.04 -0.03 -0.03 0.04 -0.03 8 1 -0.07 -0.02 -0.01 0.08 0.01 0.11 0.08 -0.02 0.10 9 6 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 0.03 -0.01 10 1 -0.44 0.15 -0.40 0.05 0.02 0.03 -0.30 0.13 -0.27 11 1 0.52 -0.15 0.46 0.00 0.02 -0.02 0.03 0.02 0.03 12 1 0.00 0.02 -0.02 0.52 -0.17 0.44 -0.09 0.01 -0.03 13 6 -0.04 0.02 0.03 0.03 0.00 0.06 0.05 -0.02 -0.02 14 1 -0.01 0.00 0.04 0.22 -0.04 0.15 0.40 -0.13 0.18 15 6 0.07 -0.03 0.03 0.01 -0.03 -0.05 -0.02 -0.03 -0.06 16 1 0.21 -0.03 0.15 0.03 -0.03 -0.02 -0.27 0.01 -0.30 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 787.9577 821.4590 840.1154 Red. masses -- 1.2062 5.4221 3.1797 Frc consts -- 0.4413 2.1557 1.3223 IR Inten -- 100.9325 0.6300 0.5124 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.02 0.12 -0.12 -0.06 0.11 0.10 2 6 0.03 -0.01 0.04 0.03 -0.14 0.10 0.11 -0.04 -0.11 3 6 0.00 0.00 0.01 -0.09 -0.09 0.06 0.13 0.03 -0.13 4 1 0.01 -0.02 0.03 -0.09 0.07 -0.03 0.29 0.31 -0.21 5 6 -0.06 0.01 -0.02 0.00 0.32 -0.01 -0.04 -0.06 0.00 6 6 -0.04 -0.01 -0.04 -0.14 -0.17 0.24 -0.03 -0.04 0.03 7 1 0.52 -0.01 0.27 0.16 0.29 -0.08 0.14 -0.07 0.26 8 1 0.38 0.05 0.28 -0.18 -0.27 0.10 0.14 -0.15 0.07 9 6 0.00 -0.01 0.00 0.05 0.13 0.00 -0.01 0.17 0.08 10 1 0.03 -0.03 0.03 0.04 -0.02 0.11 0.18 0.46 -0.01 11 1 -0.08 0.03 -0.06 0.04 0.27 0.16 0.06 -0.03 -0.09 12 1 -0.08 0.03 -0.08 -0.27 -0.04 0.17 -0.03 0.08 0.04 13 6 -0.03 0.02 -0.02 0.07 -0.03 -0.19 0.01 -0.17 -0.09 14 1 0.40 -0.06 0.19 0.16 -0.15 -0.08 -0.09 -0.27 -0.06 15 6 -0.02 0.01 -0.03 0.11 -0.16 -0.09 -0.13 -0.02 0.13 16 1 0.33 0.00 0.27 -0.03 -0.03 -0.29 -0.25 -0.14 0.11 17 8 0.01 -0.03 -0.03 0.00 0.01 0.02 -0.01 0.01 0.00 18 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 897.8009 915.0924 946.7435 Red. masses -- 2.0056 1.8140 1.6237 Frc consts -- 0.9525 0.8950 0.8575 IR Inten -- 6.9532 0.7112 6.9848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.05 0.00 -0.02 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.03 0.04 0.00 0.02 -0.01 0.04 0.00 3 6 0.00 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.14 0.06 4 1 0.07 0.08 -0.03 -0.02 0.02 -0.04 -0.32 -0.45 0.18 5 6 0.10 0.04 0.08 -0.04 -0.02 -0.02 -0.03 -0.01 0.01 6 6 -0.01 -0.02 -0.01 0.10 0.02 0.03 -0.02 0.00 0.04 7 1 -0.58 0.05 -0.31 0.09 -0.02 0.08 0.01 -0.01 0.22 8 1 -0.03 -0.04 -0.03 -0.43 -0.02 -0.34 -0.05 0.05 0.06 9 6 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 10 1 0.01 0.10 -0.03 0.03 0.00 0.02 0.02 0.06 -0.02 11 1 -0.03 -0.01 -0.06 0.06 -0.07 0.02 0.02 -0.05 -0.02 12 1 -0.07 0.00 0.09 -0.02 0.02 -0.06 0.45 -0.01 -0.48 13 6 0.02 -0.01 -0.01 -0.07 0.01 -0.03 0.06 -0.12 -0.06 14 1 0.00 -0.09 0.02 0.53 -0.11 0.26 -0.26 -0.10 -0.18 15 6 -0.06 -0.01 -0.04 0.05 0.01 0.06 0.03 -0.01 -0.03 16 1 0.48 -0.06 0.45 -0.39 0.00 -0.30 0.06 0.03 -0.02 17 8 0.08 -0.10 -0.10 0.07 -0.08 -0.08 0.03 -0.03 -0.03 18 16 -0.03 0.00 0.03 -0.02 0.00 0.04 -0.01 0.00 0.01 19 8 -0.05 0.11 0.00 -0.04 0.09 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 949.8943 971.5498 983.1516 Red. masses -- 1.6120 1.8740 1.5796 Frc consts -- 0.8570 1.0422 0.8996 IR Inten -- 4.8570 17.3806 15.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.01 3 6 0.00 0.02 0.00 0.02 0.06 0.02 0.00 0.02 0.01 4 1 -0.02 -0.04 0.02 -0.12 -0.14 0.04 -0.06 -0.06 0.01 5 6 0.02 -0.04 -0.01 0.06 -0.01 0.04 0.10 -0.01 0.05 6 6 -0.03 -0.03 -0.01 0.04 0.00 0.02 -0.12 0.00 -0.08 7 1 -0.01 -0.04 -0.06 -0.32 0.00 -0.08 -0.35 0.00 -0.19 8 1 0.19 -0.16 0.05 -0.21 -0.06 -0.18 0.51 0.07 0.38 9 6 0.11 0.04 -0.11 0.03 0.02 -0.02 -0.03 0.00 0.01 10 1 -0.26 -0.51 0.10 -0.05 -0.09 0.02 0.10 0.09 0.02 11 1 -0.10 0.58 0.35 -0.06 0.15 0.04 0.08 -0.14 -0.02 12 1 0.07 0.00 -0.05 0.12 0.03 -0.27 0.04 0.01 -0.09 13 6 0.01 0.00 0.01 -0.11 -0.04 -0.07 -0.06 0.00 -0.03 14 1 -0.06 0.03 -0.03 0.56 -0.23 0.30 0.25 -0.08 0.13 15 6 -0.08 0.00 0.11 -0.07 -0.01 -0.02 0.09 0.01 0.05 16 1 -0.23 -0.05 0.01 0.22 -0.07 0.27 -0.33 0.06 -0.35 17 8 0.02 -0.03 -0.03 -0.07 0.07 0.06 0.00 0.00 0.00 18 16 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.01 19 8 -0.01 0.03 0.00 0.04 -0.10 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1030.4010 1038.5102 1125.5852 Red. masses -- 1.3872 1.3584 1.6684 Frc consts -- 0.8677 0.8632 1.2454 IR Inten -- 13.0157 135.7353 7.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.04 0.02 -0.01 0.02 -0.03 0.00 0.03 2 6 -0.03 0.01 -0.02 0.04 -0.01 0.03 0.01 -0.02 -0.01 3 6 0.06 -0.02 0.05 -0.10 0.04 -0.10 0.00 0.01 0.01 4 1 -0.24 0.09 -0.22 0.43 -0.16 0.39 -0.03 -0.04 0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.13 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.13 7 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.11 0.12 0.26 8 1 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.16 -0.12 -0.15 9 6 -0.11 0.04 -0.10 -0.06 0.02 -0.05 0.01 -0.01 -0.01 10 1 0.43 -0.16 0.39 0.25 -0.08 0.22 -0.04 -0.08 0.01 11 1 0.44 -0.14 0.40 0.24 -0.08 0.22 0.00 0.02 0.02 12 1 -0.25 0.09 -0.22 0.44 -0.16 0.39 0.02 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.06 14 1 -0.04 0.00 -0.01 0.05 -0.01 0.02 -0.28 -0.48 0.24 15 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.05 -0.03 16 1 0.05 0.00 0.05 0.04 0.00 0.03 -0.23 -0.58 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1153.1102 1186.0987 1201.1024 Red. masses -- 1.4373 1.0750 16.1855 Frc consts -- 1.1260 0.8910 13.7574 IR Inten -- 14.7463 1.6646 195.2911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.07 0.03 0.00 -0.04 -0.01 0.00 0.02 2 6 -0.01 0.09 0.04 -0.01 0.03 0.02 0.01 -0.01 0.00 3 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.14 0.18 -0.08 0.01 0.03 -0.01 0.01 0.00 0.01 5 6 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.01 -0.02 6 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 7 1 -0.30 0.00 0.47 -0.31 0.02 0.55 -0.03 0.01 0.01 8 1 -0.17 0.45 0.23 0.24 -0.56 -0.27 -0.07 0.23 0.09 9 6 0.03 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 10 1 -0.10 -0.20 0.03 0.02 0.04 -0.01 0.02 -0.06 0.06 11 1 -0.02 0.07 0.05 0.01 -0.04 -0.03 0.03 -0.01 0.02 12 1 -0.07 0.01 0.07 -0.03 0.00 0.03 0.02 0.01 -0.04 13 6 0.02 -0.04 -0.07 -0.01 -0.01 0.02 -0.07 0.01 -0.01 14 1 0.15 0.31 -0.19 0.09 0.24 -0.08 0.05 -0.13 0.12 15 6 0.05 -0.03 -0.04 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 16 1 -0.06 -0.27 0.06 0.10 0.21 -0.10 0.00 -0.28 0.19 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.22 0.24 18 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.23 -0.41 -0.09 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.20 0.58 -0.05 34 35 36 A A A Frequencies -- 1252.4797 1308.5621 1329.0591 Red. masses -- 1.3764 1.3049 1.2152 Frc consts -- 1.2722 1.3164 1.2647 IR Inten -- 0.3352 12.6026 23.6757 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.08 -0.03 0.02 0.04 -0.05 -0.04 0.04 2 6 0.00 -0.10 -0.05 -0.02 0.04 0.04 -0.02 -0.07 -0.01 3 6 -0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 4 1 -0.09 -0.12 0.05 0.21 0.34 -0.10 0.20 0.35 -0.09 5 6 0.00 0.01 0.01 -0.03 0.01 0.05 -0.01 0.04 0.02 6 6 -0.01 0.01 0.01 -0.02 0.04 0.02 0.02 0.00 -0.04 7 1 0.00 0.02 0.01 0.20 0.00 -0.38 0.02 0.03 -0.03 8 1 -0.02 0.04 0.03 0.15 -0.35 -0.16 0.01 0.03 -0.02 9 6 -0.02 0.01 0.03 0.01 0.00 -0.01 0.00 -0.03 -0.01 10 1 0.07 0.13 -0.02 -0.20 -0.34 0.10 0.23 0.37 -0.12 11 1 0.02 -0.08 -0.06 0.08 -0.26 -0.19 -0.14 0.40 0.32 12 1 0.06 -0.01 -0.07 0.21 -0.05 -0.25 0.31 -0.08 -0.38 13 6 -0.01 0.02 0.03 -0.01 -0.09 0.00 -0.01 0.00 0.03 14 1 0.22 0.58 -0.20 0.06 0.15 -0.09 0.05 0.18 -0.05 15 6 -0.03 0.01 0.02 0.05 0.05 -0.05 0.02 -0.02 -0.02 16 1 -0.26 -0.58 0.27 -0.04 -0.16 0.05 0.07 0.13 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1346.7268 1374.9292 1418.8092 Red. masses -- 1.4057 2.2154 4.3945 Frc consts -- 1.5022 2.4675 5.2120 IR Inten -- 3.2214 20.4922 25.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.13 -0.02 -0.15 -0.13 -0.01 0.15 2 6 0.02 0.07 0.01 -0.04 0.17 0.11 0.03 -0.16 -0.08 3 6 0.04 0.01 -0.04 -0.04 -0.06 0.02 0.00 0.01 0.01 4 1 -0.19 -0.36 0.07 0.20 0.36 -0.07 -0.02 -0.05 0.01 5 6 -0.03 0.00 0.05 0.03 -0.06 -0.04 0.11 -0.17 -0.18 6 6 -0.01 0.04 0.01 -0.04 0.02 0.06 -0.14 0.10 0.21 7 1 0.15 -0.01 -0.28 -0.01 -0.05 0.01 -0.17 -0.11 0.34 8 1 0.11 -0.25 -0.12 -0.01 -0.06 0.02 0.12 -0.45 -0.08 9 6 0.00 -0.05 -0.02 -0.03 -0.07 0.01 0.01 -0.02 -0.02 10 1 0.19 0.27 -0.11 0.24 0.35 -0.13 -0.02 -0.04 0.01 11 1 -0.12 0.31 0.26 -0.08 0.13 0.13 -0.05 0.11 0.09 12 1 -0.30 0.10 0.37 0.08 -0.06 -0.12 0.06 -0.02 -0.09 13 6 -0.01 -0.08 -0.01 0.02 -0.01 -0.05 0.03 0.19 -0.02 14 1 0.08 0.15 -0.09 -0.16 -0.42 0.13 -0.09 -0.30 0.15 15 6 0.05 0.04 -0.05 -0.03 0.04 0.02 0.11 0.15 -0.14 16 1 -0.04 -0.15 0.04 -0.20 -0.40 0.20 -0.08 -0.35 0.17 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1568.1229 1666.6870 1757.2946 Red. masses -- 9.9232 9.1102 9.8993 Frc consts -- 14.3768 14.9103 18.0113 IR Inten -- 129.9396 29.2183 1.0879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.02 -0.03 -0.03 0.07 0.60 0.15 2 6 -0.02 -0.05 -0.01 0.03 -0.02 -0.03 0.24 0.08 -0.24 3 6 -0.02 -0.02 0.02 -0.05 -0.04 0.04 -0.18 -0.10 0.16 4 1 -0.01 0.01 0.00 -0.01 0.02 0.02 -0.08 0.04 0.10 5 6 -0.21 -0.13 0.41 -0.15 -0.22 0.30 -0.02 -0.01 0.03 6 6 0.10 -0.41 -0.09 -0.04 0.45 -0.01 0.00 -0.02 -0.01 7 1 -0.14 -0.15 0.12 0.12 -0.15 -0.24 0.01 -0.02 0.00 8 1 -0.04 -0.25 -0.01 0.18 -0.13 -0.21 0.00 -0.01 0.03 9 6 -0.01 -0.01 0.01 0.02 0.08 0.01 -0.07 -0.46 -0.10 10 1 0.00 0.03 -0.01 -0.02 0.01 0.03 0.11 -0.14 -0.18 11 1 -0.01 -0.03 0.01 0.05 0.02 -0.04 -0.16 -0.14 0.14 12 1 0.02 -0.03 -0.04 -0.01 -0.05 -0.03 -0.03 -0.13 -0.01 13 6 0.23 0.26 -0.30 0.16 0.25 -0.27 0.01 -0.02 -0.02 14 1 0.05 -0.07 -0.16 0.03 -0.14 -0.10 0.05 0.04 -0.05 15 6 0.03 0.41 0.01 -0.02 -0.44 0.05 -0.03 -0.04 0.03 16 1 -0.14 0.06 0.06 0.13 -0.02 -0.13 0.04 0.12 -0.03 17 8 -0.06 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1763.4331 2724.2728 2726.4378 Red. masses -- 9.7942 1.0946 1.0951 Frc consts -- 17.9448 4.7864 4.7961 IR Inten -- 1.9369 38.4153 41.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.32 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 0.28 -0.35 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.33 -0.21 0.29 0.01 -0.08 -0.04 0.00 -0.02 -0.01 4 1 -0.11 0.15 0.18 -0.33 0.29 0.48 -0.07 0.06 0.10 5 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.03 9 6 0.05 0.26 0.05 0.01 0.00 -0.01 -0.06 -0.01 0.06 10 1 -0.09 0.04 0.11 -0.06 0.07 0.09 0.29 -0.36 -0.46 11 1 0.09 0.08 -0.08 -0.09 -0.09 0.07 0.44 0.44 -0.33 12 1 -0.06 -0.26 -0.02 0.23 0.68 0.01 0.05 0.14 0.00 13 6 -0.04 -0.07 0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.05 0.10 -0.02 0.04 -0.06 -0.11 0.00 0.00 -0.01 15 6 0.01 0.07 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 -0.05 -0.04 0.04 0.02 -0.02 -0.02 -0.07 0.06 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.6928 2743.2899 2752.5336 Red. masses -- 1.0723 1.0698 1.0738 Frc consts -- 4.7456 4.7437 4.7935 IR Inten -- 116.5194 21.7439 104.6041 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.03 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 6 6 -0.01 -0.01 0.02 0.02 0.03 -0.03 0.03 0.02 -0.04 7 1 -0.01 -0.21 0.00 0.00 -0.01 0.00 0.01 0.28 0.00 8 1 0.14 0.16 -0.21 -0.30 -0.34 0.46 -0.31 -0.34 0.46 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 10 1 -0.02 0.03 0.04 0.02 -0.03 -0.04 0.01 0.00 -0.01 11 1 -0.03 -0.03 0.03 0.05 0.05 -0.04 -0.06 -0.06 0.04 12 1 0.03 0.10 0.00 0.02 0.05 0.00 0.00 -0.01 0.00 13 6 0.02 -0.03 -0.06 0.01 -0.02 -0.03 0.00 0.00 0.00 14 1 -0.26 0.38 0.69 -0.15 0.22 0.41 0.01 -0.01 -0.02 15 6 0.01 -0.02 -0.02 -0.02 0.03 0.03 0.03 -0.03 -0.04 16 1 -0.21 0.19 0.25 0.32 -0.29 -0.38 -0.39 0.35 0.46 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2768.8197 2779.9682 2787.3295 Red. masses -- 1.0755 1.0548 1.0545 Frc consts -- 4.8577 4.8030 4.8271 IR Inten -- 210.6464 231.0599 112.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.04 -0.02 0.03 -0.03 -0.01 0.02 4 1 0.05 -0.05 -0.07 0.28 -0.29 -0.43 0.21 -0.21 -0.31 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.93 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 8 1 0.12 0.13 -0.17 0.00 0.00 0.00 -0.03 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.01 10 1 -0.01 0.01 0.02 0.21 -0.22 -0.31 -0.28 0.29 0.42 11 1 0.02 0.02 -0.02 -0.26 -0.23 0.20 0.35 0.31 -0.27 12 1 0.03 0.10 0.01 0.15 0.51 0.04 0.11 0.37 0.03 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.09 0.17 0.01 -0.02 -0.03 0.02 -0.02 -0.04 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.06 -0.08 0.01 -0.01 -0.01 -0.04 0.03 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.153741674.568041958.18614 X 0.99311 0.08913 -0.07610 Y -0.08843 0.99600 0.01256 Z 0.07691 -0.00575 0.99702 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05172 0.04423 Rotational constants (GHZ): 1.29544 1.07774 0.92164 1 imaginary frequencies ignored. Zero-point vibrational energy 344496.6 (Joules/Mol) 82.33666 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.52 123.66 179.87 208.33 286.65 (Kelvin) 339.99 379.40 442.44 475.21 570.17 605.01 641.36 689.51 789.18 857.57 860.11 1027.46 1133.69 1181.89 1208.74 1291.73 1316.61 1362.15 1366.68 1397.84 1414.53 1482.52 1494.18 1619.46 1659.07 1706.53 1728.12 1802.04 1882.73 1912.22 1937.64 1978.21 2041.35 2256.18 2397.99 2528.35 2537.18 3919.62 3922.73 3943.24 3946.98 3960.28 3983.71 3999.75 4010.34 Zero-point correction= 0.131212 (Hartree/Particle) Thermal correction to Energy= 0.141758 Thermal correction to Enthalpy= 0.142702 Thermal correction to Gibbs Free Energy= 0.094790 Sum of electronic and zero-point Energies= 0.138458 Sum of electronic and thermal Energies= 0.149004 Sum of electronic and thermal Enthalpies= 0.149948 Sum of electronic and thermal Free Energies= 0.102036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.955 39.058 100.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.903 Vibrational 87.177 33.096 29.672 Vibration 1 0.595 1.979 4.972 Vibration 2 0.601 1.959 3.750 Vibration 3 0.610 1.928 3.021 Vibration 4 0.616 1.908 2.740 Vibration 5 0.637 1.841 2.140 Vibration 6 0.655 1.785 1.831 Vibration 7 0.670 1.739 1.637 Vibration 8 0.697 1.659 1.376 Vibration 9 0.713 1.615 1.259 Vibration 10 0.763 1.478 0.976 Vibration 11 0.783 1.426 0.890 Vibration 12 0.805 1.370 0.809 Vibration 13 0.836 1.296 0.712 Vibration 14 0.904 1.143 0.547 Vibration 15 0.954 1.040 0.457 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.251037D-43 -43.600262 -100.393314 Total V=0 0.566051D+17 16.752855 38.574875 Vib (Bot) 0.383265D-57 -57.416501 -132.206379 Vib (Bot) 1 0.447284D+01 0.650583 1.498023 Vib (Bot) 2 0.239388D+01 0.379103 0.872917 Vib (Bot) 3 0.163268D+01 0.212900 0.490221 Vib (Bot) 4 0.140244D+01 0.146885 0.338216 Vib (Bot) 5 0.100111D+01 0.000483 0.001112 Vib (Bot) 6 0.831156D+00 -0.080318 -0.184938 Vib (Bot) 7 0.735227D+00 -0.133578 -0.307576 Vib (Bot) 8 0.615790D+00 -0.210567 -0.484849 Vib (Bot) 9 0.565614D+00 -0.247480 -0.569844 Vib (Bot) 10 0.450980D+00 -0.345843 -0.796333 Vib (Bot) 11 0.417408D+00 -0.379440 -0.873692 Vib (Bot) 12 0.386016D+00 -0.413395 -0.951878 Vib (Bot) 13 0.349214D+00 -0.456908 -1.052070 Vib (Bot) 14 0.286517D+00 -0.542850 -1.249959 Vib (Bot) 15 0.251540D+00 -0.599393 -1.380153 Vib (Bot) 16 0.250341D+00 -0.601469 -1.384933 Vib (V=0) 0.864205D+03 2.936617 6.761810 Vib (V=0) 1 0.500070D+01 0.699031 1.609578 Vib (V=0) 2 0.294554D+01 0.469165 1.080293 Vib (V=0) 3 0.220752D+01 0.343905 0.791871 Vib (V=0) 4 0.198891D+01 0.298615 0.687586 Vib (V=0) 5 0.161903D+01 0.209255 0.481827 Vib (V=0) 6 0.146996D+01 0.167305 0.385234 Vib (V=0) 7 0.138913D+01 0.142744 0.328680 Vib (V=0) 8 0.129322D+01 0.111672 0.257135 Vib (V=0) 9 0.125493D+01 0.098619 0.227080 Vib (V=0) 10 0.117334D+01 0.069423 0.159852 Vib (V=0) 11 0.115133D+01 0.061199 0.140917 Vib (V=0) 12 0.113167D+01 0.053720 0.123695 Vib (V=0) 13 0.110988D+01 0.045275 0.104250 Vib (V=0) 14 0.107627D+01 0.031923 0.073505 Vib (V=0) 15 0.105971D+01 0.025186 0.057993 Vib (V=0) 16 0.105917D+01 0.024965 0.057485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.765111D+06 5.883724 13.547776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019096 -0.000030371 -0.000006720 2 6 -0.000007555 0.000008988 -0.000017689 3 6 -0.000011067 -0.000015158 0.000000757 4 1 0.000000531 0.000003465 -0.000001533 5 6 0.000003140 0.000031201 -0.000013678 6 6 0.000012533 0.000092959 0.000037788 7 1 -0.000005640 -0.000014855 0.000002923 8 1 0.000002679 0.000010242 -0.000006214 9 6 -0.000026755 0.000004171 0.000018909 10 1 0.000009365 -0.000005249 -0.000001872 11 1 0.000005201 -0.000000043 -0.000005587 12 1 0.000008182 -0.000001134 -0.000004824 13 6 -0.008419757 0.004090035 0.004451675 14 1 0.000007634 0.000006250 -0.000024322 15 6 -0.004311305 -0.000069781 0.006244615 16 1 0.000014508 -0.000036949 0.000006461 17 8 0.008417958 -0.004073946 -0.004413713 18 16 0.004325969 -0.000046455 -0.006280181 19 8 -0.000006524 0.000046629 0.000013203 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419757 RMS 0.002406651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010306798 RMS 0.001361341 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 --- 0.00188 0.00930 0.01025 0.01163 0.01683 Eigenvalues --- 0.01831 0.01929 0.01998 0.02260 0.02437 Eigenvalues --- 0.02873 0.03130 0.03487 0.04441 0.04479 Eigenvalues --- 0.06449 0.07822 0.08535 0.08591 0.09044 Eigenvalues --- 0.10166 0.10479 0.10695 0.10815 0.10943 Eigenvalues --- 0.13660 0.14522 0.14905 0.15795 0.18186 Eigenvalues --- 0.19559 0.26038 0.26471 0.26849 0.26899 Eigenvalues --- 0.27327 0.27932 0.28005 0.28067 0.36982 Eigenvalues --- 0.37497 0.38571 0.42779 0.46958 0.52385 Eigenvalues --- 0.58585 0.65510 0.75494 0.767831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 80.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188357 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80986 0.00001 0.00000 0.00007 0.00007 2.80993 R2 2.53595 0.00001 0.00000 -0.00001 -0.00001 2.53594 R3 2.79421 0.00002 0.00000 0.00007 0.00007 2.79428 R4 2.53425 0.00001 0.00000 0.00002 0.00002 2.53426 R5 2.80302 0.00003 0.00000 0.00003 0.00003 2.80306 R6 2.04182 0.00000 0.00000 0.00001 0.00001 2.04184 R7 2.04261 0.00000 0.00000 -0.00001 -0.00001 2.04261 R8 2.70491 0.00001 0.00000 0.00002 0.00002 2.70493 R9 2.05148 -0.00002 0.00000 -0.00006 -0.00006 2.05142 R10 2.59094 -0.00001 0.00000 -0.00001 -0.00001 2.59093 R11 2.06016 0.00000 0.00000 -0.00002 -0.00002 2.06013 R12 2.58824 0.00012 0.00000 0.00017 0.00017 2.58841 R13 2.04136 0.00001 0.00000 0.00001 0.00001 2.04137 R14 2.04111 0.00000 0.00000 -0.00001 -0.00001 2.04110 R15 2.06163 0.00002 0.00000 0.00009 0.00009 2.06172 R16 3.87992 0.01031 0.00000 0.00000 0.00000 3.87992 R17 2.06224 0.00004 0.00000 0.00010 0.00010 2.06234 R18 4.53534 0.00766 0.00000 0.00000 0.00000 4.53534 R19 2.73189 0.00001 0.00000 0.00002 0.00002 2.73191 R20 2.68466 -0.00005 0.00000 -0.00009 -0.00009 2.68457 A1 2.15160 0.00001 0.00000 0.00005 0.00005 2.15165 A2 2.02023 -0.00001 0.00000 -0.00003 -0.00003 2.02020 A3 2.11109 0.00001 0.00000 -0.00004 -0.00004 2.11106 A4 2.15854 -0.00001 0.00000 -0.00011 -0.00011 2.15843 A5 2.02071 0.00000 0.00000 0.00001 0.00001 2.02072 A6 2.10382 0.00001 0.00000 0.00011 0.00011 2.10393 A7 2.15364 0.00000 0.00000 -0.00003 -0.00003 2.15361 A8 2.15662 0.00000 0.00000 -0.00001 -0.00001 2.15661 A9 1.97292 0.00000 0.00000 0.00004 0.00004 1.97296 A10 2.07971 0.00000 0.00000 -0.00003 -0.00003 2.07968 A11 2.07166 -0.00001 0.00000 0.00000 0.00000 2.07166 A12 2.12115 0.00001 0.00000 0.00003 0.00003 2.12118 A13 2.06737 -0.00001 0.00000 -0.00007 -0.00007 2.06730 A14 2.09427 -0.00001 0.00000 -0.00004 -0.00004 2.09423 A15 2.11460 0.00001 0.00000 0.00009 0.00009 2.11469 A16 2.15331 0.00000 0.00000 -0.00003 -0.00003 2.15328 A17 2.15794 0.00000 0.00000 -0.00001 -0.00001 2.15793 A18 1.97191 0.00000 0.00000 0.00004 0.00004 1.97195 A19 2.11132 0.00003 0.00000 0.00020 0.00020 2.11152 A20 2.03802 -0.00002 0.00000 -0.00007 -0.00007 2.03795 A21 1.56800 -0.00003 0.00000 -0.00042 -0.00042 1.56758 A22 2.11809 -0.00001 0.00000 -0.00003 -0.00003 2.11807 A23 1.63679 -0.00003 0.00000 0.00009 0.00009 1.63689 A24 1.67198 0.00004 0.00000 -0.00018 -0.00018 1.67181 A25 2.10906 0.00000 0.00000 -0.00020 -0.00020 2.10887 A26 2.02803 -0.00001 0.00000 -0.00005 -0.00005 2.02798 A27 2.11125 0.00002 0.00000 0.00020 0.00020 2.11145 A28 2.07900 -0.00013 0.00000 -0.00003 -0.00003 2.07897 A29 2.32239 0.00000 0.00000 -0.00002 -0.00002 2.32237 D1 0.00905 -0.00002 0.00000 -0.00325 -0.00325 0.00580 D2 3.13438 -0.00001 0.00000 -0.00279 -0.00279 3.13159 D3 -3.10801 -0.00003 0.00000 -0.00292 -0.00292 -3.11093 D4 0.01733 -0.00002 0.00000 -0.00247 -0.00247 0.01486 D5 3.13952 -0.00001 0.00000 -0.00010 -0.00010 3.13942 D6 0.00625 0.00000 0.00000 0.00016 0.00016 0.00640 D7 -0.02785 0.00000 0.00000 -0.00044 -0.00044 -0.02829 D8 3.12207 0.00001 0.00000 -0.00018 -0.00018 3.12189 D9 0.37686 0.00002 0.00000 0.00193 0.00193 0.37878 D10 -3.04265 0.00002 0.00000 0.00178 0.00178 -3.04088 D11 -2.74082 0.00000 0.00000 0.00224 0.00224 -2.73857 D12 0.12286 0.00000 0.00000 0.00209 0.00209 0.12495 D13 -3.13388 0.00001 0.00000 -0.00004 -0.00004 -3.13392 D14 0.00489 0.00000 0.00000 -0.00025 -0.00025 0.00464 D15 0.02471 -0.00001 0.00000 -0.00051 -0.00051 0.02420 D16 -3.11971 -0.00001 0.00000 -0.00072 -0.00072 -3.12043 D17 -0.41196 0.00000 0.00000 0.00167 0.00167 -0.41029 D18 2.91691 -0.00002 0.00000 0.00112 0.00112 2.91802 D19 1.23414 -0.00006 0.00000 0.00153 0.00153 1.23567 D20 2.71392 0.00001 0.00000 0.00210 0.00210 2.71603 D21 -0.24040 -0.00001 0.00000 0.00155 0.00155 -0.23884 D22 -1.92316 -0.00004 0.00000 0.00197 0.00197 -1.92119 D23 0.02129 0.00001 0.00000 -0.00069 -0.00069 0.02059 D24 -2.99542 0.00002 0.00000 -0.00052 -0.00052 -2.99594 D25 3.00897 -0.00001 0.00000 -0.00070 -0.00070 3.00827 D26 -0.00774 0.00001 0.00000 -0.00052 -0.00052 -0.00826 D27 0.41898 0.00000 0.00000 -0.00011 -0.00011 0.41887 D28 -2.91852 0.00002 0.00000 0.00046 0.00046 -2.91806 D29 -1.18822 0.00005 0.00000 0.00031 0.00031 -1.18792 D30 -2.88033 -0.00002 0.00000 -0.00013 -0.00013 -2.88046 D31 0.06535 0.00001 0.00000 0.00045 0.00045 0.06580 D32 1.79565 0.00004 0.00000 0.00029 0.00029 1.79594 D33 -0.39739 -0.00001 0.00000 -0.00038 -0.00038 -0.39777 D34 3.03539 -0.00001 0.00000 -0.00018 -0.00018 3.03521 D35 2.87254 0.00000 0.00000 -0.00019 -0.00019 2.87235 D36 0.02213 0.00001 0.00000 0.00001 0.00001 0.02214 D37 -1.02310 -0.00002 0.00000 0.00026 0.00026 -1.02284 D38 1.08932 0.00000 0.00000 0.00043 0.00043 1.08975 D39 -3.06340 0.00000 0.00000 0.00039 0.00039 -3.06301 D40 1.93505 -0.00001 0.00000 -0.00087 -0.00087 1.93418 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:12:22 2017.